Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-1158.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 1159. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------------------ D_glucosamine_6_phosphate_3645 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.0569 -0.8827 1.4999 C 1.4954 -0.8822 1.5386 C 2.0806 -0.1254 0.3125 C 1.4216 1.2733 0.1268 C -0.1391 1.2066 0.1887 C -0.7814 0.7364 -1.1429 O -0.5965 -1.432 2.6988 N 1.986 -0.2654 2.7813 O 1.9487 -0.9152 -0.8708 O 1.9126 2.1575 1.1346 O -0.5803 0.4499 1.3382 O -2.1123 0.5751 -1.0779 P -2.9625 -0.0298 -2.0965 O -4.345 0.0043 -1.6949 O -2.5617 -1.4035 -2.2939 O -2.7993 0.6756 -3.3454 H -0.4125 -1.5231 0.6887 H 1.8556 -1.9144 1.5394 H 3.1606 -0.0047 0.435 H 1.7484 1.707 -0.8226 H -0.5163 2.2193 0.3586 H -0.538 1.4714 -1.9167 H -0.3195 -0.2068 -1.437 H -1.5691 -1.4212 2.5767 H 3.0067 -0.3253 2.7666 H 1.6632 -0.8397 3.562 H 2.3297 -1.7929 -0.6626 H 1.5255 3.0345 0.9301 H -2.8132 -1.8467 -3.0102 H -3.0312 0.3001 -4.1056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5528 estimate D2E/DX2 ! ! R2 R(1,7) 1.4249 estimate D2E/DX2 ! ! R3 R(1,11) 1.4408 estimate D2E/DX2 ! ! R4 R(1,17) 1.093 estimate D2E/DX2 ! ! R5 R(2,3) 1.5552 estimate D2E/DX2 ! ! R6 R(2,8) 1.4715 estimate D2E/DX2 ! ! R7 R(2,18) 1.0932 estimate D2E/DX2 ! ! R8 R(3,4) 1.5573 estimate D2E/DX2 ! ! R9 R(3,9) 1.4288 estimate D2E/DX2 ! ! R10 R(3,19) 1.0936 estimate D2E/DX2 ! ! R11 R(4,5) 1.5634 estimate D2E/DX2 ! ! R12 R(4,10) 1.4278 estimate D2E/DX2 ! ! R13 R(4,20) 1.0937 estimate D2E/DX2 ! ! R14 R(5,6) 1.5514 estimate D2E/DX2 ! ! R15 R(5,11) 1.4452 estimate D2E/DX2 ! ! R16 R(5,21) 1.0939 estimate D2E/DX2 ! ! R17 R(6,12) 1.3422 estimate D2E/DX2 ! ! R18 R(6,22) 1.0946 estimate D2E/DX2 ! ! R19 R(6,23) 1.0906 estimate D2E/DX2 ! ! R20 R(7,24) 0.9803 estimate D2E/DX2 ! ! R21 R(8,25) 1.0226 estimate D2E/DX2 ! ! R22 R(8,26) 1.0215 estimate D2E/DX2 ! ! R23 R(9,27) 0.9792 estimate D2E/DX2 ! ! R24 R(10,28) 0.9802 estimate D2E/DX2 ! ! R25 R(12,13) 1.4582 estimate D2E/DX2 ! ! R26 R(13,14) 1.4401 estimate D2E/DX2 ! ! R27 R(13,15) 1.4445 estimate D2E/DX2 ! ! R28 R(13,16) 1.4436 estimate D2E/DX2 ! ! R29 R(15,29) 0.8791 estimate D2E/DX2 ! ! R30 R(16,30) 0.879 estimate D2E/DX2 ! ! A1 A(2,1,7) 110.9613 estimate D2E/DX2 ! ! A2 A(2,1,11) 111.4479 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.1167 estimate D2E/DX2 ! ! A4 A(7,1,11) 108.2653 estimate D2E/DX2 ! ! A5 A(7,1,17) 105.9858 estimate D2E/DX2 ! ! A6 A(11,1,17) 109.9033 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.8968 estimate D2E/DX2 ! ! A8 A(1,2,8) 110.761 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.2136 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.656 estimate D2E/DX2 ! ! A11 A(3,2,18) 109.6371 estimate D2E/DX2 ! ! A12 A(8,2,18) 106.5759 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.8303 estimate D2E/DX2 ! ! A14 A(2,3,9) 110.4391 estimate D2E/DX2 ! ! A15 A(2,3,19) 109.6948 estimate D2E/DX2 ! ! A16 A(4,3,9) 111.0183 estimate D2E/DX2 ! ! A17 A(4,3,19) 109.3985 estimate D2E/DX2 ! ! A18 A(9,3,19) 104.1788 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.2974 estimate D2E/DX2 ! ! A20 A(3,4,10) 109.058 estimate D2E/DX2 ! ! A21 A(3,4,20) 109.4644 estimate D2E/DX2 ! ! A22 A(5,4,10) 109.9855 estimate D2E/DX2 ! ! A23 A(5,4,20) 110.4612 estimate D2E/DX2 ! ! A24 A(10,4,20) 105.3305 estimate D2E/DX2 ! ! A25 A(4,5,6) 113.0953 estimate D2E/DX2 ! ! A26 A(4,5,11) 111.0143 estimate D2E/DX2 ! ! A27 A(4,5,21) 108.1121 estimate D2E/DX2 ! ! A28 A(6,5,11) 113.4295 estimate D2E/DX2 ! ! A29 A(6,5,21) 105.7313 estimate D2E/DX2 ! ! A30 A(11,5,21) 104.8277 estimate D2E/DX2 ! ! A31 A(5,6,12) 113.9152 estimate D2E/DX2 ! ! A32 A(5,6,22) 108.1308 estimate D2E/DX2 ! ! A33 A(5,6,23) 108.5558 estimate D2E/DX2 ! ! A34 A(12,6,22) 109.5973 estimate D2E/DX2 ! ! A35 A(12,6,23) 109.2127 estimate D2E/DX2 ! ! A36 A(22,6,23) 107.2111 estimate D2E/DX2 ! ! A37 A(1,7,24) 105.4668 estimate D2E/DX2 ! ! A38 A(2,8,25) 107.223 estimate D2E/DX2 ! ! A39 A(2,8,26) 107.7222 estimate D2E/DX2 ! ! A40 A(25,8,26) 107.0662 estimate D2E/DX2 ! ! A41 A(3,9,27) 106.4672 estimate D2E/DX2 ! ! A42 A(4,10,28) 105.7244 estimate D2E/DX2 ! ! A43 A(1,11,5) 117.5575 estimate D2E/DX2 ! ! A44 A(6,12,13) 126.4531 estimate D2E/DX2 ! ! A45 A(12,13,14) 110.8009 estimate D2E/DX2 ! ! A46 A(12,13,15) 109.1581 estimate D2E/DX2 ! ! A47 A(12,13,16) 109.6158 estimate D2E/DX2 ! ! A48 A(14,13,15) 109.0868 estimate D2E/DX2 ! ! A49 A(14,13,16) 109.769 estimate D2E/DX2 ! ! A50 A(15,13,16) 108.3663 estimate D2E/DX2 ! ! A51 A(13,15,29) 120.7584 estimate D2E/DX2 ! ! A52 A(13,16,30) 120.6388 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -172.9905 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -50.9991 estimate D2E/DX2 ! ! D3 D(7,1,2,18) 66.079 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -52.2533 estimate D2E/DX2 ! ! D5 D(11,1,2,8) 69.738 estimate D2E/DX2 ! ! D6 D(11,1,2,18) -173.1839 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 69.9836 estimate D2E/DX2 ! ! D8 D(17,1,2,8) -168.025 estimate D2E/DX2 ! ! D9 D(17,1,2,18) -50.9469 estimate D2E/DX2 ! ! D10 D(2,1,7,24) -178.1653 estimate D2E/DX2 ! ! D11 D(11,1,7,24) 59.234 estimate D2E/DX2 ! ! D12 D(17,1,7,24) -58.636 estimate D2E/DX2 ! ! D13 D(2,1,11,5) 56.5608 estimate D2E/DX2 ! ! D14 D(7,1,11,5) 178.8646 estimate D2E/DX2 ! ! D15 D(17,1,11,5) -65.7992 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 49.921 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -74.247 estimate D2E/DX2 ! ! D18 D(1,2,3,19) 171.4825 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -72.7135 estimate D2E/DX2 ! ! D20 D(8,2,3,9) 163.1186 estimate D2E/DX2 ! ! D21 D(8,2,3,19) 48.848 estimate D2E/DX2 ! ! D22 D(18,2,3,4) 170.601 estimate D2E/DX2 ! ! D23 D(18,2,3,9) 46.4331 estimate D2E/DX2 ! ! D24 D(18,2,3,19) -67.8375 estimate D2E/DX2 ! ! D25 D(1,2,8,25) 177.8961 estimate D2E/DX2 ! ! D26 D(1,2,8,26) 62.9589 estimate D2E/DX2 ! ! D27 D(3,2,8,25) -59.3888 estimate D2E/DX2 ! ! D28 D(3,2,8,26) -174.3261 estimate D2E/DX2 ! ! D29 D(18,2,8,25) 59.2082 estimate D2E/DX2 ! ! D30 D(18,2,8,26) -55.7291 estimate D2E/DX2 ! ! D31 D(2,3,4,5) -48.5343 estimate D2E/DX2 ! ! D32 D(2,3,4,10) 73.6395 estimate D2E/DX2 ! ! D33 D(2,3,4,20) -171.6038 estimate D2E/DX2 ! ! D34 D(9,3,4,5) 75.3086 estimate D2E/DX2 ! ! D35 D(9,3,4,10) -162.5175 estimate D2E/DX2 ! ! D36 D(9,3,4,20) -47.7608 estimate D2E/DX2 ! ! D37 D(19,3,4,5) -170.2665 estimate D2E/DX2 ! ! D38 D(19,3,4,10) -48.0927 estimate D2E/DX2 ! ! D39 D(19,3,4,20) 66.664 estimate D2E/DX2 ! ! D40 D(2,3,9,27) -51.7441 estimate D2E/DX2 ! ! D41 D(4,3,9,27) -176.3773 estimate D2E/DX2 ! ! D42 D(19,3,9,27) 65.9731 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -80.2932 estimate D2E/DX2 ! ! D44 D(3,4,5,11) 48.5271 estimate D2E/DX2 ! ! D45 D(3,4,5,21) 162.989 estimate D2E/DX2 ! ! D46 D(10,4,5,6) 158.061 estimate D2E/DX2 ! ! D47 D(10,4,5,11) -73.1187 estimate D2E/DX2 ! ! D48 D(10,4,5,21) 41.3432 estimate D2E/DX2 ! ! D49 D(20,4,5,6) 42.2141 estimate D2E/DX2 ! ! D50 D(20,4,5,11) 171.0344 estimate D2E/DX2 ! ! D51 D(20,4,5,21) -74.5037 estimate D2E/DX2 ! ! D52 D(3,4,10,28) 175.5784 estimate D2E/DX2 ! ! D53 D(5,4,10,28) -60.8639 estimate D2E/DX2 ! ! D54 D(20,4,10,28) 58.1748 estimate D2E/DX2 ! ! D55 D(4,5,6,12) 175.1885 estimate D2E/DX2 ! ! D56 D(4,5,6,22) -62.7192 estimate D2E/DX2 ! ! D57 D(4,5,6,23) 53.2789 estimate D2E/DX2 ! ! D58 D(11,5,6,12) 47.6226 estimate D2E/DX2 ! ! D59 D(11,5,6,22) 169.7148 estimate D2E/DX2 ! ! D60 D(11,5,6,23) -74.2871 estimate D2E/DX2 ! ! D61 D(21,5,6,12) -66.6971 estimate D2E/DX2 ! ! D62 D(21,5,6,22) 55.3951 estimate D2E/DX2 ! ! D63 D(21,5,6,23) 171.3932 estimate D2E/DX2 ! ! D64 D(4,5,11,1) -54.153 estimate D2E/DX2 ! ! D65 D(6,5,11,1) 74.4881 estimate D2E/DX2 ! ! D66 D(21,5,11,1) -170.6528 estimate D2E/DX2 ! ! D67 D(5,6,12,13) -170.8045 estimate D2E/DX2 ! ! D68 D(22,6,12,13) 67.9151 estimate D2E/DX2 ! ! D69 D(23,6,12,13) -49.2583 estimate D2E/DX2 ! ! D70 D(6,12,13,14) -178.3404 estimate D2E/DX2 ! ! D71 D(6,12,13,15) 61.5082 estimate D2E/DX2 ! ! D72 D(6,12,13,16) -57.0423 estimate D2E/DX2 ! ! D73 D(12,13,15,29) -163.2554 estimate D2E/DX2 ! ! D74 D(14,13,15,29) 75.5446 estimate D2E/DX2 ! ! D75 D(16,13,15,29) -43.9271 estimate D2E/DX2 ! ! D76 D(12,13,16,30) 160.5166 estimate D2E/DX2 ! ! D77 D(14,13,16,30) -77.5655 estimate D2E/DX2 ! ! D78 D(15,13,16,30) 41.4768 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 170 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552782 0.000000 3 C 2.559752 1.555161 0.000000 4 C 2.952914 2.577752 1.557282 0.000000 5 C 2.468031 2.976055 2.591644 1.563351 0.000000 6 C 3.182888 3.872225 3.324445 2.598771 1.551385 7 O 1.424872 2.454463 3.816870 4.243414 3.670426 8 N 2.489274 1.471541 2.474575 3.119698 3.661203 9 O 3.105432 2.451893 1.428769 2.462229 3.159665 10 O 3.640768 3.094681 2.432222 1.427779 2.451206 11 O 1.440804 2.474506 2.909196 2.480540 1.445200 12 O 3.604844 4.688848 4.472619 3.798320 2.428289 13 P 4.701494 5.814930 5.589748 5.085417 3.836979 14 O 5.420454 6.734365 6.733113 6.179209 4.762675 15 O 4.575825 5.605343 5.475200 5.375102 4.341073 16 O 5.781521 6.687649 6.151037 5.498128 4.455164 17 H 1.092982 2.184757 2.882818 3.391092 2.788550 18 H 2.173389 1.093244 2.180924 3.513577 3.942570 19 H 3.501029 2.181933 1.093606 2.179998 3.523625 20 H 3.919140 3.513293 2.180940 1.093734 2.199042 21 H 3.337067 3.880546 3.499090 2.168895 1.093941 22 H 4.176889 4.649005 3.791592 2.838163 2.159155 23 H 3.025092 3.550243 2.971171 2.769042 2.161746 24 H 1.932933 3.280142 4.486202 4.712391 3.827895 25 H 3.361676 2.025376 2.630633 3.469382 4.346072 26 H 2.685675 2.030791 3.353162 4.040265 4.337601 27 H 3.346749 2.524027 1.947672 3.293840 3.977020 28 H 4.262994 3.963801 3.267191 1.938533 2.581043 29 H 5.372847 6.339233 6.160559 6.124435 5.167825 30 H 6.455006 7.331094 6.769871 6.219948 5.256139 6 7 8 9 10 6 C 0.000000 7 O 4.415292 0.000000 8 N 4.905247 2.834972 0.000000 9 O 3.202385 4.414427 3.709645 0.000000 10 O 3.803179 4.650464 2.930436 3.669389 0.000000 11 O 2.505670 2.322292 3.029866 3.624779 3.028515 12 O 1.342214 4.537572 5.691742 4.330774 4.857877 13 P 2.500722 5.528022 6.952416 5.138692 6.244268 14 O 3.679663 5.951370 7.758264 6.413679 7.197215 15 O 3.012215 5.365620 6.909016 4.754720 6.667435 16 O 2.987746 6.769539 7.830775 5.585499 6.668465 17 H 2.931925 2.020559 3.422512 2.894279 4.376269 18 H 4.601657 2.754943 2.068459 2.610772 4.092369 19 H 4.310262 4.612784 2.636811 2.000706 2.592692 20 H 2.728469 5.268030 4.115205 2.630281 2.015079 21 H 2.126916 4.337621 4.278401 4.172857 2.550598 22 H 1.094639 5.453072 5.608766 3.601867 3.973236 23 H 1.090629 4.322347 4.807579 2.442774 4.145517 24 H 4.371628 0.980294 3.743858 4.951385 5.197017 25 H 5.546269 3.769938 1.022562 3.833800 3.166192 26 H 5.531387 2.490417 1.021525 4.442626 3.864929 27 H 4.038191 4.471231 3.783098 0.979217 4.359995 28 H 3.860101 5.251743 3.811606 4.361476 0.980202 29 H 3.779871 6.138275 7.685981 5.302869 7.452930 30 H 3.745604 7.431540 8.539407 6.061377 7.439811 11 12 13 14 15 11 O 0.000000 12 O 2.863606 0.000000 13 P 4.207393 1.458180 0.000000 14 O 4.855020 2.385676 1.440053 0.000000 15 O 4.533562 2.365475 1.444527 2.349651 0.000000 16 O 5.187582 2.371418 1.443598 2.358810 2.341957 17 H 2.083923 3.226862 4.060761 4.845519 3.678215 18 H 3.400589 5.365827 6.323415 7.251865 5.870924 19 H 3.875147 5.516204 6.625819 7.801960 6.492169 20 H 3.416460 4.031300 5.179949 6.386675 5.515151 21 H 2.023484 2.704467 4.131569 4.876682 4.933974 22 H 3.411690 1.996337 2.857294 4.085930 3.535915 23 H 2.863740 1.988580 2.729784 4.039273 2.682131 24 H 2.452065 4.199569 5.071130 5.290013 4.970746 25 H 3.937998 6.464910 7.705090 8.605877 7.601201 26 H 3.411986 6.146929 7.353344 8.027814 7.242873 27 H 4.183474 5.050867 5.759511 6.989077 5.170935 28 H 3.358734 4.828489 6.220320 7.108833 6.840703 29 H 5.400814 3.176501 2.039182 2.739092 0.879070 30 H 5.971960 3.175999 2.037164 2.761348 2.530798 16 17 18 19 20 16 O 0.000000 17 H 5.177360 0.000000 18 H 7.227549 2.453790 0.000000 19 H 7.090461 3.890623 2.563138 0.000000 20 H 5.301875 4.169780 4.324936 2.550644 0.000000 21 H 4.616786 3.758364 4.909957 4.297861 2.605101 22 H 2.790691 3.971258 5.397925 4.624825 2.545621 23 H 3.251158 2.501978 4.062747 3.956807 2.883804 24 H 6.401658 2.216450 3.612175 5.381767 5.687414 25 H 8.489286 4.176520 2.314366 2.358565 4.312299 26 H 8.361950 3.609906 2.298458 3.566169 5.071258 27 H 6.292658 3.068952 2.255734 2.256719 3.551452 28 H 6.522898 4.958411 4.997182 3.486461 2.209954 29 H 2.544514 4.421531 6.519290 7.137833 6.182441 30 H 0.879023 5.759076 7.787866 7.684292 5.966744 21 22 23 24 25 21 H 0.000000 22 H 2.395165 0.000000 23 H 3.024710 1.759037 0.000000 24 H 4.391081 5.442513 4.375621 0.000000 25 H 4.968398 6.142176 5.361707 4.709034 0.000000 26 H 4.936545 6.340553 5.414948 3.428808 1.643855 27 H 5.023974 4.522403 3.183342 5.082506 3.790988 28 H 2.271588 3.847803 4.417376 5.669312 4.105477 29 H 5.758204 4.169180 3.373836 5.739537 8.340103 30 H 5.471484 3.518419 3.838188 7.053633 9.169214 26 27 28 29 30 26 H 0.000000 27 H 4.381787 0.000000 28 H 4.685647 5.146574 0.000000 29 H 8.015361 5.653631 7.627345 0.000000 30 H 9.062484 6.706277 7.321116 2.419954 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460490 1.367203 0.109882 2 6 0 2.678120 0.614394 0.711371 3 6 0 2.348075 -0.889670 0.929055 4 6 0 1.731739 -1.537700 -0.345823 5 6 0 0.571604 -0.678749 -0.946120 6 6 0 -0.777025 -0.874521 -0.204724 7 8 0 1.809492 2.703677 -0.239824 8 7 0 3.854223 0.741439 -0.163887 9 8 0 1.484523 -1.053032 2.055542 10 8 0 2.759542 -1.718651 -1.320209 11 8 0 0.963292 0.706815 -1.070203 12 8 0 -1.759188 -0.070072 -0.640332 13 15 0 -3.068152 0.111194 -0.023853 14 8 0 -3.873340 1.024758 -0.792504 15 8 0 -2.895208 0.640497 1.309034 16 8 0 -3.737399 -1.163966 0.076397 17 1 0 0.664086 1.448958 0.853969 18 1 0 2.948862 1.073041 1.666108 19 1 0 3.257153 -1.429882 1.207844 20 1 0 1.378125 -2.545008 -0.108034 21 1 0 0.396903 -1.013317 -1.972887 22 1 0 -1.080447 -1.919939 -0.319924 23 1 0 -0.616267 -0.700590 0.859878 24 1 0 0.984038 3.109136 -0.579241 25 1 0 4.628792 0.259329 0.297899 26 1 0 4.102068 1.731370 -0.209959 27 1 0 1.904942 -0.574529 2.799282 28 1 0 2.336799 -2.191428 -2.067581 29 1 0 -3.549638 0.605837 1.894939 30 1 0 -4.404427 -1.276907 0.637646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8796580 0.2640380 0.2454310 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1475.2019529002 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.84538187 A.U. after 14 cycles Convg = 0.4131D-08 -V/T = 2.0058 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.19671 -19.18763 -19.18713 -19.18633 -19.16567 Alpha occ. eigenvalues -- -19.15549 -19.15039 -19.14706 -19.03796 -14.30581 Alpha occ. eigenvalues -- -10.28770 -10.25455 -10.25282 -10.25170 -10.25141 Alpha occ. eigenvalues -- -10.22339 -6.65830 -4.82222 -4.82162 -4.81738 Alpha occ. eigenvalues -- -1.18226 -1.10883 -1.10195 -1.05513 -1.03772 Alpha occ. eigenvalues -- -1.02014 -0.99302 -0.92432 -0.88099 -0.79045 Alpha occ. eigenvalues -- -0.75344 -0.72223 -0.68568 -0.65727 -0.64753 Alpha occ. eigenvalues -- -0.63389 -0.57045 -0.55900 -0.53057 -0.52856 Alpha occ. eigenvalues -- -0.51711 -0.50178 -0.49444 -0.48999 -0.48358 Alpha occ. eigenvalues -- -0.45946 -0.45500 -0.44776 -0.43682 -0.42228 Alpha occ. eigenvalues -- -0.41382 -0.41023 -0.39434 -0.38352 -0.37991 Alpha occ. eigenvalues -- -0.36429 -0.34993 -0.33453 -0.32767 -0.32192 Alpha occ. eigenvalues -- -0.31571 -0.29429 -0.28425 -0.27211 -0.25112 Alpha occ. eigenvalues -- -0.24750 -0.23611 -0.22483 Alpha virt. eigenvalues -- 0.02956 0.04287 0.05755 0.07063 0.09747 Alpha virt. eigenvalues -- 0.09816 0.10647 0.11698 0.12687 0.13416 Alpha virt. eigenvalues -- 0.14623 0.16278 0.16963 0.17061 0.17764 Alpha virt. eigenvalues -- 0.18401 0.19359 0.21247 0.21309 0.21748 Alpha virt. eigenvalues -- 0.22236 0.22502 0.24923 0.26128 0.26654 Alpha virt. eigenvalues -- 0.27390 0.28441 0.29986 0.30278 0.32287 Alpha virt. eigenvalues -- 0.38269 0.39015 0.39807 0.42359 0.51402 Alpha virt. eigenvalues -- 0.53432 0.54831 0.55575 0.56908 0.58890 Alpha virt. eigenvalues -- 0.60077 0.60695 0.62118 0.63664 0.64429 Alpha virt. eigenvalues -- 0.64696 0.66171 0.66632 0.69483 0.71231 Alpha virt. eigenvalues -- 0.72113 0.73186 0.74773 0.77321 0.78025 Alpha virt. eigenvalues -- 0.78981 0.80245 0.81172 0.81849 0.83987 Alpha virt. eigenvalues -- 0.85329 0.86334 0.87208 0.87267 0.88066 Alpha virt. eigenvalues -- 0.89476 0.89807 0.92189 0.92660 0.93060 Alpha virt. eigenvalues -- 0.94566 0.95844 0.96268 0.98011 0.98165 Alpha virt. eigenvalues -- 0.99319 1.00655 1.00859 1.02051 1.02299 Alpha virt. eigenvalues -- 1.04992 1.07018 1.07794 1.08515 1.10296 Alpha virt. eigenvalues -- 1.11885 1.12872 1.14330 1.16257 1.17081 Alpha virt. eigenvalues -- 1.18583 1.21137 1.24526 1.26012 1.26496 Alpha virt. eigenvalues -- 1.28734 1.29017 1.29844 1.30688 1.32785 Alpha virt. eigenvalues -- 1.33630 1.37003 1.38687 1.41365 1.42613 Alpha virt. eigenvalues -- 1.43651 1.44138 1.46737 1.49005 1.51882 Alpha virt. eigenvalues -- 1.54236 1.56674 1.59216 1.61609 1.65053 Alpha virt. eigenvalues -- 1.66583 1.66935 1.68863 1.69468 1.71388 Alpha virt. eigenvalues -- 1.71883 1.72342 1.74261 1.74623 1.78204 Alpha virt. eigenvalues -- 1.79029 1.80766 1.82706 1.83240 1.85416 Alpha virt. eigenvalues -- 1.88020 1.89426 1.89858 1.90822 1.91712 Alpha virt. eigenvalues -- 1.93979 1.95594 1.97582 1.99479 1.99764 Alpha virt. eigenvalues -- 2.01025 2.01184 2.05589 2.06760 2.08324 Alpha virt. eigenvalues -- 2.09412 2.10863 2.11787 2.14922 2.16467 Alpha virt. eigenvalues -- 2.19047 2.20842 2.23893 2.24798 2.26035 Alpha virt. eigenvalues -- 2.29835 2.30988 2.32450 2.36848 2.39992 Alpha virt. eigenvalues -- 2.41622 2.43202 2.44392 2.45333 2.46179 Alpha virt. eigenvalues -- 2.47092 2.49287 2.52417 2.54884 2.55179 Alpha virt. eigenvalues -- 2.58122 2.66794 2.68491 2.69848 2.71835 Alpha virt. eigenvalues -- 2.73581 2.74998 2.78808 2.80233 2.83065 Alpha virt. eigenvalues -- 2.84599 2.89280 2.92774 2.94687 2.98847 Alpha virt. eigenvalues -- 3.01667 3.04078 3.05540 3.43301 3.72151 Alpha virt. eigenvalues -- 3.77128 3.82276 3.86915 3.87914 3.90298 Alpha virt. eigenvalues -- 3.90660 4.01142 4.09565 4.28484 4.32749 Alpha virt. eigenvalues -- 4.42570 4.60796 4.67929 4.73375 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.383436 2 C -0.050120 3 C 0.116302 4 C 0.129641 5 C 0.092126 6 C -0.087842 7 O -0.634023 8 N -0.692176 9 O -0.639822 10 O -0.606233 11 O -0.492645 12 O -0.343075 13 P 0.797561 14 O -0.541956 15 O -0.523938 16 O -0.521957 17 H 0.118615 18 H 0.105621 19 H 0.135960 20 H 0.126486 21 H 0.144030 22 H 0.144845 23 H 0.175219 24 H 0.410619 25 H 0.289022 26 H 0.314241 27 H 0.397186 28 H 0.390508 29 H 0.431120 30 H 0.431251 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.502051 2 C 0.055501 3 C 0.252262 4 C 0.256126 5 C 0.236157 6 C 0.232222 7 O -0.223405 8 N -0.088913 9 O -0.242637 10 O -0.215726 11 O -0.492645 12 O -0.343075 13 P 0.797561 14 O -0.541956 15 O -0.092818 16 O -0.090706 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4554.4034 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5240 Y= -3.7972 Z= 6.4801 Tot= 7.5290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.198398770 RMS 0.029977575 Step number 1 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00425 0.00463 0.00745 0.01135 Eigenvalues --- 0.01311 0.01324 0.01363 0.02456 0.02857 Eigenvalues --- 0.03160 0.04303 0.04417 0.04473 0.04647 Eigenvalues --- 0.04781 0.04819 0.04941 0.05289 0.05398 Eigenvalues --- 0.05469 0.05482 0.05807 0.05961 0.06080 Eigenvalues --- 0.06503 0.06631 0.07191 0.07431 0.09188 Eigenvalues --- 0.10206 0.11265 0.11980 0.13434 0.14170 Eigenvalues --- 0.14591 0.14991 0.15475 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16853 0.17285 0.18469 0.19456 0.20358 Eigenvalues --- 0.22080 0.22458 0.22514 0.25000 0.25321 Eigenvalues --- 0.26494 0.26618 0.27088 0.27534 0.34282 Eigenvalues --- 0.34361 0.34385 0.34399 0.34440 0.34470 Eigenvalues --- 0.34740 0.35556 0.37410 0.38212 0.41167 Eigenvalues --- 0.41310 0.41735 0.43932 0.44096 0.51328 Eigenvalues --- 0.51346 0.51537 0.56712 0.77273 0.77289 Eigenvalues --- 0.92378 0.98425 0.98856 1.005221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.094D+00 exceeds max=3.000D-01 adjusted using Lamda=-4.802D-01. Angle between NR and scaled steps= 50.93 degrees. Angle between quadratic step and forces= 14.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04096103 RMS(Int)= 0.00044879 Iteration 2 RMS(Cart)= 0.00096298 RMS(Int)= 0.00014020 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00014020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93433 -0.01551 0.00000 -0.02068 -0.02067 2.91367 R2 2.69262 -0.01841 0.00000 -0.02051 -0.02051 2.67211 R3 2.72273 -0.01405 0.00000 -0.01642 -0.01642 2.70631 R4 2.06544 0.00538 0.00000 0.00652 0.00652 2.07196 R5 2.93883 -0.00950 0.00000 -0.01178 -0.01179 2.92704 R6 2.78081 0.00112 0.00000 0.00134 0.00134 2.78215 R7 2.06593 0.00879 0.00000 0.01066 0.01066 2.07659 R8 2.94284 -0.01760 0.00000 -0.02303 -0.02303 2.91981 R9 2.69998 0.00429 0.00000 0.00481 0.00481 2.70479 R10 2.06662 0.00411 0.00000 0.00499 0.00499 2.07161 R11 2.95430 -0.01032 0.00000 -0.01379 -0.01380 2.94051 R12 2.69811 -0.00204 0.00000 -0.00229 -0.00229 2.69582 R13 2.06686 0.00512 0.00000 0.00622 0.00622 2.07307 R14 2.93169 -0.00804 0.00000 -0.01064 -0.01064 2.92105 R15 2.73103 -0.01510 0.00000 -0.01812 -0.01812 2.71292 R16 2.06725 0.00187 0.00000 0.00227 0.00227 2.06952 R17 2.53642 0.07345 0.00000 0.07013 0.07013 2.60654 R18 2.06857 0.00414 0.00000 0.00503 0.00503 2.07360 R19 2.06099 0.00552 0.00000 0.00667 0.00667 2.06766 R20 1.85249 -0.00856 0.00000 -0.00862 -0.00862 1.84387 R21 1.93236 -0.00308 0.00000 -0.00335 -0.00335 1.92901 R22 1.93040 -0.00259 0.00000 -0.00281 -0.00281 1.92759 R23 1.85045 -0.00947 0.00000 -0.00951 -0.00951 1.84094 R24 1.85231 -0.00992 0.00000 -0.00999 -0.00999 1.84233 R25 2.75556 0.14282 0.00000 0.10173 0.10173 2.85729 R26 2.72131 0.06871 0.00000 0.04626 0.04626 2.76756 R27 2.72976 0.19799 0.00000 0.13520 0.13520 2.86496 R28 2.72800 0.19840 0.00000 0.13508 0.13508 2.86308 R29 1.66120 0.11482 0.00000 0.09164 0.09164 1.75284 R30 1.66111 0.11504 0.00000 0.09180 0.09180 1.75292 A1 1.93664 -0.01104 0.00000 -0.01652 -0.01652 1.92012 A2 1.94513 0.00748 0.00000 0.01016 0.01017 1.95531 A3 1.92190 -0.00179 0.00000 -0.00282 -0.00278 1.91912 A4 1.88959 -0.00077 0.00000 -0.00177 -0.00174 1.88784 A5 1.84980 0.00953 0.00000 0.01577 0.01577 1.86557 A6 1.91817 -0.00338 0.00000 -0.00468 -0.00469 1.91348 A7 1.93551 -0.00693 0.00000 -0.00971 -0.00971 1.92580 A8 1.93314 -0.00146 0.00000 -0.00314 -0.00311 1.93004 A9 1.90614 -0.00079 0.00000 -0.00273 -0.00277 1.90336 A10 1.91386 0.00588 0.00000 0.00865 0.00862 1.92248 A11 1.91353 -0.00151 0.00000 -0.00336 -0.00346 1.91007 A12 1.86010 0.00526 0.00000 0.01102 0.01102 1.87112 A13 1.95181 0.00436 0.00000 0.00670 0.00670 1.95851 A14 1.92753 0.00210 0.00000 0.00307 0.00305 1.93057 A15 1.91454 -0.00093 0.00000 -0.00124 -0.00126 1.91327 A16 1.93764 -0.01209 0.00000 -0.02008 -0.02006 1.91757 A17 1.90936 -0.00199 0.00000 -0.00379 -0.00376 1.90560 A18 1.81826 0.00878 0.00000 0.01586 0.01582 1.83408 A19 1.95996 -0.00296 0.00000 -0.00419 -0.00419 1.95577 A20 1.90342 -0.00482 0.00000 -0.00857 -0.00854 1.89488 A21 1.91051 -0.00103 0.00000 -0.00247 -0.00247 1.90804 A22 1.91961 0.00454 0.00000 0.00733 0.00729 1.92690 A23 1.92791 0.00006 0.00000 -0.00052 -0.00056 1.92735 A24 1.83836 0.00462 0.00000 0.00912 0.00910 1.84746 A25 1.97388 -0.00443 0.00000 -0.00646 -0.00646 1.96742 A26 1.93757 0.00488 0.00000 0.00740 0.00739 1.94495 A27 1.88691 -0.00048 0.00000 -0.00077 -0.00074 1.88617 A28 1.97972 -0.00218 0.00000 -0.00418 -0.00415 1.97556 A29 1.84536 0.00519 0.00000 0.00867 0.00867 1.85403 A30 1.82959 -0.00280 0.00000 -0.00432 -0.00432 1.82527 A31 1.98819 -0.01834 0.00000 -0.02627 -0.02626 1.96193 A32 1.88724 0.00116 0.00000 0.00058 0.00059 1.88783 A33 1.89466 0.00367 0.00000 0.00499 0.00505 1.89970 A34 1.91283 0.00751 0.00000 0.01082 0.01073 1.92357 A35 1.90612 0.00850 0.00000 0.01294 0.01292 1.91905 A36 1.87119 -0.00177 0.00000 -0.00202 -0.00208 1.86910 A37 1.84074 0.00143 0.00000 0.00223 0.00223 1.84298 A38 1.87139 0.00556 0.00000 0.00885 0.00884 1.88023 A39 1.88011 0.00168 0.00000 0.00280 0.00279 1.88289 A40 1.86866 -0.00147 0.00000 -0.00191 -0.00193 1.86673 A41 1.85820 0.00048 0.00000 0.00074 0.00074 1.85895 A42 1.84524 0.00361 0.00000 0.00564 0.00564 1.85088 A43 2.05177 -0.00800 0.00000 -0.01256 -0.01252 2.03925 A44 2.20702 0.01249 0.00000 0.01711 0.01711 2.22413 A45 1.93384 0.00858 0.00000 0.01330 0.01367 1.94751 A46 1.90517 -0.02189 0.00000 -0.03436 -0.03482 1.87034 A47 1.91316 -0.02290 0.00000 -0.03599 -0.03644 1.87671 A48 1.90392 0.01772 0.00000 0.02905 0.02888 1.93281 A49 1.91583 0.01574 0.00000 0.02593 0.02575 1.94158 A50 1.89135 0.00261 0.00000 0.00180 0.00071 1.89206 A51 2.10763 0.00856 0.00000 0.01337 0.01337 2.12100 A52 2.10554 0.00922 0.00000 0.01441 0.01441 2.11995 D1 -3.01925 0.00010 0.00000 0.00089 0.00091 -3.01834 D2 -0.89010 0.00181 0.00000 0.00308 0.00311 -0.88699 D3 1.15330 0.00690 0.00000 0.01303 0.01305 1.16635 D4 -0.91199 -0.00336 0.00000 -0.00577 -0.00578 -0.91778 D5 1.21716 -0.00165 0.00000 -0.00358 -0.00359 1.21357 D6 -3.02263 0.00343 0.00000 0.00637 0.00635 -3.01628 D7 1.22144 -0.00383 0.00000 -0.00676 -0.00677 1.21467 D8 -2.93259 -0.00211 0.00000 -0.00457 -0.00457 -2.93716 D9 -0.88919 0.00297 0.00000 0.00538 0.00537 -0.88382 D10 -3.10957 0.00047 0.00000 -0.00061 -0.00054 -3.11011 D11 1.03383 -0.00130 0.00000 -0.00157 -0.00160 1.03223 D12 -1.02339 -0.00198 0.00000 -0.00352 -0.00356 -1.02696 D13 0.98717 0.00403 0.00000 0.00668 0.00671 0.99388 D14 3.12178 -0.00551 0.00000 -0.00867 -0.00865 3.11312 D15 -1.14841 0.00359 0.00000 0.00663 0.00663 -1.14178 D16 0.87129 -0.00164 0.00000 -0.00238 -0.00240 0.86888 D17 -1.29585 0.00934 0.00000 0.01656 0.01655 -1.27931 D18 2.99293 -0.00189 0.00000 -0.00357 -0.00358 2.98936 D19 -1.26909 0.00084 0.00000 0.00218 0.00217 -1.26692 D20 2.84696 0.01182 0.00000 0.02112 0.02112 2.86808 D21 0.85256 0.00058 0.00000 0.00099 0.00100 0.85356 D22 2.97755 -0.00806 0.00000 -0.01422 -0.01420 2.96334 D23 0.81041 0.00292 0.00000 0.00472 0.00475 0.81516 D24 -1.18399 -0.00831 0.00000 -0.01541 -0.01538 -1.19937 D25 3.10487 0.00289 0.00000 0.00427 0.00427 3.10915 D26 1.09884 0.00101 0.00000 0.00071 0.00070 1.09954 D27 -1.03653 -0.00283 0.00000 -0.00419 -0.00421 -1.04074 D28 -3.04256 -0.00471 0.00000 -0.00775 -0.00779 -3.05035 D29 1.03338 0.00151 0.00000 0.00271 0.00275 1.03613 D30 -0.97266 -0.00037 0.00000 -0.00085 -0.00082 -0.97348 D31 -0.84708 0.00252 0.00000 0.00451 0.00451 -0.84258 D32 1.28525 0.00293 0.00000 0.00501 0.00502 1.29027 D33 -2.99505 0.00523 0.00000 0.00984 0.00985 -2.98520 D34 1.31438 -0.00050 0.00000 -0.00145 -0.00147 1.31291 D35 -2.83647 -0.00009 0.00000 -0.00095 -0.00095 -2.83742 D36 -0.83358 0.00221 0.00000 0.00388 0.00387 -0.82971 D37 -2.97171 0.00218 0.00000 0.00425 0.00427 -2.96744 D38 -0.83938 0.00259 0.00000 0.00476 0.00479 -0.83459 D39 1.16351 0.00489 0.00000 0.00958 0.00961 1.17312 D40 -0.90311 -0.00189 0.00000 -0.00367 -0.00370 -0.90680 D41 -3.07836 -0.00035 0.00000 -0.00012 -0.00019 -3.07855 D42 1.15145 0.00290 0.00000 0.00513 0.00523 1.15667 D43 -1.40138 0.00205 0.00000 0.00381 0.00381 -1.39757 D44 0.84696 -0.00046 0.00000 -0.00098 -0.00098 0.84597 D45 2.84469 -0.00147 0.00000 -0.00264 -0.00263 2.84206 D46 2.75869 0.00702 0.00000 0.01242 0.01244 2.77113 D47 -1.27616 0.00451 0.00000 0.00763 0.00764 -1.26852 D48 0.72158 0.00349 0.00000 0.00598 0.00599 0.72757 D49 0.73678 -0.00132 0.00000 -0.00271 -0.00270 0.73408 D50 2.98511 -0.00384 0.00000 -0.00750 -0.00749 2.97762 D51 -1.30033 -0.00485 0.00000 -0.00915 -0.00914 -1.30948 D52 3.06442 0.00112 0.00000 0.00166 0.00165 3.06608 D53 -1.06227 -0.00282 0.00000 -0.00447 -0.00452 -1.06679 D54 1.01534 0.00222 0.00000 0.00387 0.00392 1.01926 D55 3.05762 0.00158 0.00000 0.00262 0.00261 3.06023 D56 -1.09466 -0.00016 0.00000 -0.00056 -0.00052 -1.09518 D57 0.92989 0.00031 0.00000 0.00000 0.00001 0.92990 D58 0.83117 0.00055 0.00000 0.00158 0.00155 0.83272 D59 2.96208 -0.00119 0.00000 -0.00160 -0.00158 2.96050 D60 -1.29655 -0.00072 0.00000 -0.00104 -0.00105 -1.29761 D61 -1.16408 0.00188 0.00000 0.00365 0.00363 -1.16045 D62 0.96683 0.00013 0.00000 0.00047 0.00050 0.96733 D63 2.99138 0.00060 0.00000 0.00103 0.00103 2.99240 D64 -0.94515 0.00063 0.00000 0.00034 0.00036 -0.94479 D65 1.30006 -0.00307 0.00000 -0.00566 -0.00566 1.29441 D66 -2.97845 0.00039 0.00000 0.00006 0.00008 -2.97837 D67 -2.98110 -0.00106 0.00000 -0.00187 -0.00186 -2.98296 D68 1.18534 0.00452 0.00000 0.00744 0.00754 1.19288 D69 -0.85972 -0.00258 0.00000 -0.00382 -0.00393 -0.86364 D70 -3.11263 0.00086 0.00000 0.00131 0.00131 -3.11132 D71 1.07352 -0.01238 0.00000 -0.02089 -0.02022 1.05330 D72 -0.99558 0.01097 0.00000 0.01856 0.01789 -0.97768 D73 -2.84934 0.01351 0.00000 0.02123 0.02096 -2.82838 D74 1.31850 0.00555 0.00000 0.00819 0.00850 1.32700 D75 -0.76667 -0.02518 0.00000 -0.04087 -0.04090 -0.80757 D76 2.80154 -0.01280 0.00000 -0.02016 -0.01989 2.78166 D77 -1.35377 -0.00678 0.00000 -0.01017 -0.01045 -1.36422 D78 0.72391 0.02533 0.00000 0.04108 0.04108 0.76499 Item Value Threshold Converged? Maximum Force 0.198399 0.002500 NO RMS Force 0.029978 0.001667 NO Maximum Displacement 0.227892 0.010000 NO RMS Displacement 0.040765 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541845 0.000000 3 C 2.537065 1.548923 0.000000 4 C 2.930755 2.568291 1.545097 0.000000 5 C 2.443050 2.958865 2.571840 1.556049 0.000000 6 C 3.146736 3.842038 3.294116 2.582441 1.545755 7 O 1.414019 2.422629 3.778837 4.210076 3.639056 8 N 2.478083 1.472249 2.477454 3.121556 3.649263 9 O 3.077883 2.451299 1.431312 2.437050 3.121628 10 O 3.621982 3.081128 2.413758 1.426568 2.450335 11 O 1.432117 2.466736 2.894776 2.472890 1.435613 12 O 3.571376 4.670705 4.468390 3.804949 2.432607 13 P 4.714747 5.851178 5.651347 5.157820 3.900086 14 O 5.453290 6.782762 6.806303 6.260975 4.839490 15 O 4.566273 5.609402 5.509409 5.433142 4.399512 16 O 5.816923 6.737718 6.210054 5.561571 4.516851 17 H 1.096432 2.175657 2.855206 3.360718 2.757353 18 H 2.165900 1.098886 2.177069 3.504483 3.924265 19 H 3.482039 2.177469 1.096247 2.168457 3.505910 20 H 3.895202 3.504163 2.170831 1.097024 2.194635 21 H 3.314906 3.865016 3.480525 2.162809 1.095142 22 H 4.144203 4.622788 3.763530 2.823383 2.156611 23 H 2.991161 3.519615 2.943423 2.757977 2.163134 24 H 1.921801 3.249856 4.451221 4.682992 3.801733 25 H 3.352705 2.030969 2.645221 3.476298 4.337752 26 H 2.677843 2.032297 3.353535 4.039023 4.322193 27 H 3.320886 2.526532 1.946840 3.268120 3.936738 28 H 4.243799 3.947229 3.247700 1.937648 2.587686 29 H 5.401888 6.376262 6.228239 6.222267 5.270584 30 H 6.538898 7.425827 6.869780 6.323904 5.362710 6 7 8 9 10 6 C 0.000000 7 O 4.375745 0.000000 8 N 4.882166 2.796433 0.000000 9 O 3.143031 4.376585 3.718089 0.000000 10 O 3.794711 4.619845 2.927728 3.646048 0.000000 11 O 2.489605 2.305008 3.020742 3.597858 3.025912 12 O 1.379323 4.490379 5.670535 4.308801 4.864368 13 P 2.593081 5.513602 6.983914 5.182275 6.313943 14 O 3.792528 5.954018 7.792581 6.476879 7.272443 15 O 3.091245 5.326701 6.913178 4.767707 6.725351 16 O 3.065221 6.792718 7.882251 5.617843 6.733601 17 H 2.880915 2.025450 3.415580 2.852227 4.352599 18 H 4.562884 2.728390 2.081412 2.610352 4.083472 19 H 4.283285 4.576162 2.641443 2.016712 2.566716 20 H 2.710168 5.234531 4.122343 2.595390 2.023241 21 H 2.129520 4.309822 4.266893 4.135870 2.553292 22 H 1.097300 5.416700 5.592238 3.540622 3.967948 23 H 1.094157 4.281816 4.784764 2.381420 4.137322 24 H 4.340980 0.975733 3.703102 4.913445 5.170117 25 H 5.529328 3.731778 1.020789 3.861215 3.159881 26 H 5.503083 2.454228 1.020037 4.448756 3.862893 27 H 3.970609 4.436007 3.798796 0.974185 4.338094 28 H 3.865389 5.221633 3.800266 4.335337 0.974917 29 H 3.900335 6.136280 7.725782 5.343642 7.552969 30 H 3.863887 7.504770 8.637183 6.131206 7.546189 11 12 13 14 15 11 O 0.000000 12 O 2.838394 0.000000 13 P 4.231849 1.512012 0.000000 14 O 4.893653 2.461751 1.464532 0.000000 15 O 4.554651 2.436703 1.516072 2.452757 0.000000 16 O 5.231033 2.441616 1.515079 2.459336 2.458564 17 H 2.075661 3.186190 4.062752 4.880961 3.648994 18 H 3.394145 5.340326 6.345368 7.289708 5.846652 19 H 3.862453 5.516803 6.694785 7.880814 6.531508 20 H 3.409220 4.044600 5.260631 6.478931 5.581626 21 H 2.012929 2.704658 4.186376 4.942484 4.998549 22 H 3.399004 2.037754 2.959470 4.208358 3.629550 23 H 2.854854 2.032178 2.834282 4.164437 2.760007 24 H 2.435017 4.151457 5.045688 5.282086 4.928540 25 H 3.930006 6.454605 7.752638 8.654660 7.618503 26 H 3.400779 6.113216 7.364258 8.039689 7.224329 27 H 4.156612 5.015870 5.781390 7.034190 5.149012 28 H 3.356851 4.845992 6.300297 7.193325 6.916853 29 H 5.467080 3.297670 2.151606 2.885696 0.927564 30 H 6.065225 3.296269 2.150127 2.906330 2.682081 16 17 18 19 20 16 O 0.000000 17 H 5.198739 0.000000 18 H 7.265821 2.440919 0.000000 19 H 7.153993 3.868018 2.564057 0.000000 20 H 5.361239 4.131287 4.312177 2.541395 0.000000 21 H 4.669774 3.730977 4.895351 4.279854 2.603839 22 H 2.865772 3.922292 5.362663 4.598523 2.524209 23 H 3.341574 2.448307 4.017409 3.931716 2.868824 24 H 6.423724 2.223300 3.583167 5.347754 5.658118 25 H 8.553075 4.172918 2.334859 2.375727 4.326869 26 H 8.401882 3.607257 2.313525 3.570511 5.074592 27 H 6.307754 3.025558 2.258280 2.273984 3.514396 28 H 6.595958 4.935679 4.984963 3.458206 2.222207 29 H 2.695941 4.429062 6.519791 7.208601 6.286817 30 H 0.927604 5.827573 7.867628 7.786662 6.060815 21 22 23 24 25 21 H 0.000000 22 H 2.400319 0.000000 23 H 3.032239 1.762660 0.000000 24 H 4.367153 5.415070 4.345620 0.000000 25 H 4.958659 6.131666 5.345957 4.668649 0.000000 26 H 4.921859 6.319339 5.386115 3.385148 1.640061 27 H 4.985849 4.452830 3.107653 5.044442 3.828542 28 H 2.283149 3.857700 4.422502 5.644590 4.089403 29 H 5.871055 4.304206 3.485133 5.737030 8.391095 30 H 5.569946 3.627227 3.966931 7.127284 9.278074 26 27 28 29 30 26 H 0.000000 27 H 4.397200 0.000000 28 H 4.674872 5.120547 0.000000 29 H 8.030767 5.651578 7.748934 0.000000 30 H 9.149890 6.755971 7.434863 2.591289 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445932 1.346826 0.108534 2 6 0 2.675693 0.633773 0.705635 3 6 0 2.373690 -0.869907 0.922204 4 6 0 1.770026 -1.531720 -0.336731 5 6 0 0.601429 -0.695201 -0.933309 6 6 0 -0.730807 -0.907343 -0.178657 7 8 0 1.778194 2.677162 -0.236804 8 7 0 3.845098 0.794603 -0.174220 9 8 0 1.494124 -1.051825 2.036620 10 8 0 2.805978 -1.698856 -1.303149 11 8 0 0.961308 0.688116 -1.067136 12 8 0 -1.736485 -0.087387 -0.646437 13 15 0 -3.105388 0.125312 -0.040594 14 8 0 -3.914497 1.042468 -0.846213 15 8 0 -2.895794 0.678857 1.355161 16 8 0 -3.767990 -1.232059 0.077582 17 1 0 0.645812 1.402157 0.856137 18 1 0 2.927313 1.098702 1.669004 19 1 0 3.295858 -1.394623 1.197949 20 1 0 1.427803 -2.543459 -0.086274 21 1 0 0.429316 -1.035841 -1.959797 22 1 0 -1.020128 -1.960480 -0.284779 23 1 0 -0.565960 -0.725008 0.887532 24 1 0 0.954141 3.073367 -0.577409 25 1 0 4.637967 0.335050 0.275424 26 1 0 4.066120 1.789224 -0.222740 27 1 0 1.890908 -0.569292 2.784122 28 1 0 2.403241 -2.179666 -2.049531 29 1 0 -3.569329 0.655220 1.992473 30 1 0 -4.472408 -1.377634 0.663288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8754690 0.2612780 0.2429492 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1463.5638266896 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.92464237 A.U. after 12 cycles Convg = 0.4476D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.093036281 RMS 0.013930125 Step number 2 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00423 0.00464 0.00745 0.01134 Eigenvalues --- 0.01311 0.01324 0.01363 0.02456 0.02874 Eigenvalues --- 0.03188 0.04342 0.04437 0.04500 0.04667 Eigenvalues --- 0.04755 0.04928 0.04988 0.05289 0.05436 Eigenvalues --- 0.05470 0.05482 0.05727 0.05981 0.06111 Eigenvalues --- 0.06540 0.06620 0.07180 0.07410 0.09156 Eigenvalues --- 0.10166 0.11209 0.11819 0.14062 0.14073 Eigenvalues --- 0.14531 0.14988 0.15099 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16127 Eigenvalues --- 0.16829 0.17207 0.18441 0.19489 0.20333 Eigenvalues --- 0.22014 0.22282 0.22370 0.25074 0.25295 Eigenvalues --- 0.26510 0.26621 0.27137 0.27536 0.34287 Eigenvalues --- 0.34361 0.34385 0.34399 0.34439 0.34468 Eigenvalues --- 0.34753 0.35556 0.37403 0.38187 0.41165 Eigenvalues --- 0.41309 0.41720 0.43932 0.44095 0.51328 Eigenvalues --- 0.51344 0.51540 0.56502 0.77281 0.78096 Eigenvalues --- 0.81673 0.93902 0.98643 1.012131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.88463 -0.88463 Cosine: 0.992 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05820456 RMS(Int)= 0.00128615 Iteration 2 RMS(Cart)= 0.00192158 RMS(Int)= 0.00029424 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00029424 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029424 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91367 -0.00885 -0.00701 -0.00726 -0.01418 2.89948 R2 2.67211 -0.01083 -0.00695 -0.00406 -0.01101 2.66110 R3 2.70631 -0.00823 -0.00557 -0.00703 -0.01250 2.69380 R4 2.07196 0.00362 0.00221 0.00239 0.00460 2.07655 R5 2.92704 -0.00583 -0.00400 0.00068 -0.00333 2.92371 R6 2.78215 -0.00084 0.00045 -0.00276 -0.00231 2.77984 R7 2.07659 0.00542 0.00361 0.00285 0.00646 2.08306 R8 2.91981 -0.01052 -0.00781 -0.00064 -0.00855 2.91126 R9 2.70479 0.00270 0.00163 0.00126 0.00289 2.70768 R10 2.07161 0.00250 0.00169 0.00126 0.00296 2.07456 R11 2.94051 -0.00592 -0.00468 -0.00070 -0.00545 2.93505 R12 2.69582 -0.00147 -0.00078 -0.00092 -0.00169 2.69413 R13 2.07307 0.00307 0.00211 0.00148 0.00359 2.07667 R14 2.92105 -0.00525 -0.00361 -0.00402 -0.00763 2.91343 R15 2.71292 -0.00918 -0.00614 -0.00750 -0.01362 2.69930 R16 2.06952 0.00126 0.00077 0.00084 0.00160 2.07112 R17 2.60654 0.03686 0.02377 0.00395 0.02773 2.63427 R18 2.07360 0.00117 0.00170 -0.00157 0.00013 2.07373 R19 2.06766 0.00139 0.00226 -0.00240 -0.00014 2.06752 R20 1.84387 -0.00438 -0.00292 -0.00062 -0.00354 1.84033 R21 1.92901 -0.00172 -0.00114 -0.00049 -0.00162 1.92739 R22 1.92759 -0.00159 -0.00095 -0.00065 -0.00161 1.92598 R23 1.84094 -0.00465 -0.00322 -0.00042 -0.00364 1.83730 R24 1.84233 -0.00513 -0.00339 -0.00080 -0.00419 1.83814 R25 2.85729 0.06657 0.03448 0.00096 0.03544 2.89273 R26 2.76756 0.02214 0.01568 -0.00666 0.00902 2.77658 R27 2.86496 0.09282 0.04583 0.00168 0.04751 2.91247 R28 2.86308 0.09304 0.04579 0.00169 0.04749 2.91057 R29 1.75284 0.04179 0.03106 -0.01012 0.02094 1.77378 R30 1.75292 0.04181 0.03112 -0.01019 0.02093 1.77385 A1 1.92012 -0.00748 -0.00560 -0.00977 -0.01530 1.90482 A2 1.95531 0.00456 0.00345 -0.00806 -0.00512 1.95018 A3 1.91912 -0.00148 -0.00094 -0.00036 -0.00117 1.91795 A4 1.88784 -0.00041 -0.00059 -0.00528 -0.00591 1.88193 A5 1.86557 0.00725 0.00534 0.02575 0.03108 1.89665 A6 1.91348 -0.00230 -0.00159 -0.00075 -0.00224 1.91124 A7 1.92580 -0.00435 -0.00329 -0.00198 -0.00568 1.92012 A8 1.93004 -0.00150 -0.00105 -0.00621 -0.00714 1.92290 A9 1.90336 -0.00126 -0.00094 -0.01994 -0.02098 1.88238 A10 1.92248 0.00394 0.00292 0.00632 0.00932 1.93180 A11 1.91007 -0.00176 -0.00117 -0.01753 -0.01920 1.89087 A12 1.87112 0.00514 0.00374 0.03990 0.04370 1.91482 A13 1.95851 0.00294 0.00227 0.01430 0.01609 1.97460 A14 1.93057 0.00120 0.00103 -0.00381 -0.00264 1.92794 A15 1.91327 -0.00034 -0.00043 -0.00363 -0.00396 1.90932 A16 1.91757 -0.00899 -0.00680 -0.02668 -0.03336 1.88421 A17 1.90560 -0.00156 -0.00128 -0.01202 -0.01293 1.89267 A18 1.83408 0.00694 0.00536 0.03273 0.03788 1.87196 A19 1.95577 -0.00172 -0.00142 0.00880 0.00665 1.96242 A20 1.89488 -0.00404 -0.00289 -0.00883 -0.01149 1.88339 A21 1.90804 -0.00103 -0.00084 -0.02018 -0.02087 1.88717 A22 1.92690 0.00329 0.00247 0.01023 0.01290 1.93980 A23 1.92735 -0.00043 -0.00019 -0.01718 -0.01740 1.90996 A24 1.84746 0.00416 0.00308 0.02802 0.03100 1.87846 A25 1.96742 -0.00304 -0.00219 -0.00674 -0.00886 1.95856 A26 1.94495 0.00318 0.00250 0.00721 0.00932 1.95428 A27 1.88617 -0.00033 -0.00025 0.00084 0.00076 1.88693 A28 1.97556 -0.00153 -0.00141 -0.00691 -0.00813 1.96744 A29 1.85403 0.00362 0.00294 0.00931 0.01218 1.86621 A30 1.82527 -0.00170 -0.00146 -0.00288 -0.00425 1.82102 A31 1.96193 -0.01414 -0.00890 -0.02139 -0.03032 1.93161 A32 1.88783 0.00260 0.00020 0.00716 0.00708 1.89491 A33 1.89970 0.00482 0.00171 0.01713 0.01881 1.91851 A34 1.92357 0.00377 0.00364 -0.00992 -0.00642 1.91715 A35 1.91905 0.00476 0.00438 -0.00013 0.00441 1.92346 A36 1.86910 -0.00124 -0.00071 0.00900 0.00809 1.87719 A37 1.84298 0.00271 0.00076 0.00923 0.00998 1.85296 A38 1.88023 0.00424 0.00300 0.01013 0.01308 1.89332 A39 1.88289 0.00091 0.00094 0.00325 0.00414 1.88703 A40 1.86673 -0.00069 -0.00065 0.00615 0.00538 1.87211 A41 1.85895 0.00100 0.00025 0.00353 0.00378 1.86273 A42 1.85088 0.00328 0.00191 0.00725 0.00916 1.86004 A43 2.03925 -0.00521 -0.00424 -0.01113 -0.01575 2.02350 A44 2.22413 -0.00022 0.00580 -0.01735 -0.01155 2.21258 A45 1.94751 0.00719 0.00463 0.01504 0.02023 1.96774 A46 1.87034 -0.01585 -0.01181 -0.02700 -0.03989 1.83046 A47 1.87671 -0.01615 -0.01235 -0.02641 -0.03984 1.83688 A48 1.93281 0.01308 0.00979 0.02538 0.03511 1.96792 A49 1.94158 0.01194 0.00873 0.02464 0.03330 1.97489 A50 1.89206 -0.00221 0.00024 -0.01570 -0.01726 1.87480 A51 2.12100 -0.00250 0.00453 -0.02927 -0.02474 2.09627 A52 2.11995 -0.00195 0.00488 -0.02815 -0.02327 2.09668 D1 -3.01834 0.00021 0.00031 -0.00564 -0.00530 -3.02364 D2 -0.88699 0.00123 0.00105 -0.00318 -0.00215 -0.88914 D3 1.16635 0.00585 0.00442 0.02974 0.03411 1.20045 D4 -0.91778 -0.00241 -0.00196 -0.02430 -0.02618 -0.94395 D5 1.21357 -0.00139 -0.00122 -0.02184 -0.02302 1.19055 D6 -3.01628 0.00323 0.00215 0.01108 0.01324 -3.00304 D7 1.21467 -0.00327 -0.00230 -0.03102 -0.03332 1.18135 D8 -2.93716 -0.00226 -0.00155 -0.02856 -0.03016 -2.96733 D9 -0.88382 0.00237 0.00182 0.00436 0.00609 -0.87773 D10 -3.11011 -0.00014 -0.00018 -0.03516 -0.03537 3.13770 D11 1.03223 -0.00084 -0.00054 -0.01573 -0.01614 1.01609 D12 -1.02696 -0.00179 -0.00121 -0.02583 -0.02714 -1.05410 D13 0.99388 0.00307 0.00228 0.04739 0.04959 1.04347 D14 3.11312 -0.00369 -0.00293 0.02652 0.02354 3.13666 D15 -1.14178 0.00347 0.00225 0.05385 0.05608 -1.08570 D16 0.86888 -0.00140 -0.00081 -0.02800 -0.02912 0.83976 D17 -1.27931 0.00726 0.00561 -0.00087 0.00459 -1.27471 D18 2.98936 -0.00165 -0.00121 -0.03624 -0.03762 2.95174 D19 -1.26692 0.00077 0.00074 -0.02309 -0.02255 -1.28947 D20 2.86808 0.00942 0.00716 0.00403 0.01116 2.87924 D21 0.85356 0.00051 0.00034 -0.03134 -0.03105 0.82251 D22 2.96334 -0.00676 -0.00482 -0.06492 -0.06975 2.89359 D23 0.81516 0.00189 0.00161 -0.03780 -0.03604 0.77912 D24 -1.19937 -0.00702 -0.00521 -0.07317 -0.07825 -1.27761 D25 3.10915 0.00203 0.00145 -0.01212 -0.01052 3.09862 D26 1.09954 0.00023 0.00024 -0.02605 -0.02573 1.07381 D27 -1.04074 -0.00180 -0.00143 -0.01451 -0.01622 -1.05696 D28 -3.05035 -0.00361 -0.00264 -0.02845 -0.03143 -3.08178 D29 1.03613 0.00132 0.00093 -0.00848 -0.00732 1.02881 D30 -0.97348 -0.00049 -0.00028 -0.02241 -0.02253 -0.99601 D31 -0.84258 0.00229 0.00153 0.06114 0.06272 -0.77985 D32 1.29027 0.00253 0.00170 0.07368 0.07535 1.36563 D33 -2.98520 0.00473 0.00334 0.09135 0.09479 -2.89041 D34 1.31291 -0.00064 -0.00050 0.04684 0.04623 1.35915 D35 -2.83742 -0.00039 -0.00032 0.05938 0.05886 -2.77856 D36 -0.82971 0.00180 0.00131 0.07705 0.07830 -0.75141 D37 -2.96744 0.00186 0.00145 0.06464 0.06622 -2.90122 D38 -0.83459 0.00211 0.00162 0.07717 0.07885 -0.75574 D39 1.17312 0.00430 0.00326 0.09484 0.09829 1.27141 D40 -0.90680 -0.00178 -0.00125 -0.00046 -0.00191 -0.90871 D41 -3.07855 -0.00005 -0.00006 0.00273 0.00250 -3.07605 D42 1.15667 0.00239 0.00177 0.01201 0.01414 1.17081 D43 -1.39757 0.00121 0.00129 -0.03190 -0.03058 -1.42814 D44 0.84597 -0.00074 -0.00033 -0.04088 -0.04122 0.80475 D45 2.84206 -0.00127 -0.00089 -0.03998 -0.04087 2.80119 D46 2.77113 0.00522 0.00422 -0.03377 -0.02955 2.74157 D47 -1.26852 0.00327 0.00259 -0.04274 -0.04020 -1.30872 D48 0.72757 0.00274 0.00203 -0.04184 -0.03985 0.68772 D49 0.73408 -0.00162 -0.00091 -0.06393 -0.06479 0.66929 D50 2.97762 -0.00356 -0.00254 -0.07290 -0.07544 2.90218 D51 -1.30948 -0.00409 -0.00310 -0.07200 -0.07509 -1.38457 D52 3.06608 0.00081 0.00056 0.00054 0.00131 3.06738 D53 -1.06679 -0.00189 -0.00153 0.01224 0.01022 -1.05657 D54 1.01926 0.00181 0.00133 0.01369 0.01530 1.03455 D55 3.06023 0.00131 0.00088 0.06694 0.06765 3.12788 D56 -1.09518 -0.00124 -0.00018 0.04563 0.04530 -1.04987 D57 0.92990 0.00126 0.00000 0.06925 0.06925 0.99915 D58 0.83272 0.00085 0.00053 0.06869 0.06925 0.90197 D59 2.96050 -0.00170 -0.00054 0.04739 0.04691 3.00741 D60 -1.29761 0.00080 -0.00036 0.07101 0.07086 -1.22675 D61 -1.16045 0.00151 0.00123 0.07010 0.07128 -1.08917 D62 0.96733 -0.00105 0.00017 0.04879 0.04893 1.01626 D63 2.99240 0.00145 0.00035 0.07242 0.07288 3.06529 D64 -0.94479 0.00024 0.00012 -0.01396 -0.01359 -0.95838 D65 1.29441 -0.00251 -0.00192 -0.02284 -0.02462 1.26978 D66 -2.97837 0.00004 0.00003 -0.01683 -0.01660 -2.99497 D67 -2.98296 -0.00088 -0.00063 -0.00207 -0.00260 -2.98557 D68 1.19288 0.00270 0.00255 0.01015 0.01259 1.20547 D69 -0.86364 -0.00096 -0.00133 0.00520 0.00390 -0.85975 D70 -3.11132 0.00032 0.00044 -0.00150 -0.00105 -3.11237 D71 1.05330 -0.00981 -0.00686 -0.02426 -0.03000 1.02330 D72 -0.97768 0.00887 0.00607 0.02088 0.02583 -0.95185 D73 -2.82838 0.00991 0.00710 0.01362 0.02001 -2.80838 D74 1.32700 0.00337 0.00288 -0.00280 0.00041 1.32741 D75 -0.80757 -0.01829 -0.01386 -0.03915 -0.05262 -0.86020 D76 2.78166 -0.00965 -0.00674 -0.01411 -0.02014 2.76152 D77 -1.36422 -0.00400 -0.00354 0.00238 -0.00147 -1.36570 D78 0.76499 0.01842 0.01393 0.03921 0.05274 0.81772 Item Value Threshold Converged? Maximum Force 0.093036 0.002500 NO RMS Force 0.013930 0.001667 NO Maximum Displacement 0.196704 0.010000 NO RMS Displacement 0.058270 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534339 0.000000 3 C 2.524459 1.547161 0.000000 4 C 2.920265 2.576846 1.540574 0.000000 5 C 2.419427 2.948795 2.571432 1.553163 0.000000 6 C 3.097388 3.822727 3.302682 2.569058 1.541719 7 O 1.408193 2.398737 3.755350 4.201948 3.612250 8 N 2.464734 1.471028 2.483024 3.155681 3.636816 9 O 3.061481 2.448823 1.432843 2.405725 3.118981 10 O 3.665757 3.125727 2.399328 1.425671 2.458089 11 O 1.425500 2.450778 2.885456 2.472407 1.428406 12 O 3.563213 4.684422 4.505563 3.793286 2.416109 13 P 4.713206 5.884545 5.719069 5.168970 3.902255 14 O 5.509963 6.855403 6.896654 6.288355 4.863472 15 O 4.490405 5.587540 5.541361 5.410392 4.356710 16 O 5.764418 6.705583 6.196370 5.501532 4.476647 17 H 1.098866 2.170013 2.825411 3.308257 2.706453 18 H 2.146222 1.102305 2.163784 3.496020 3.897290 19 H 3.467157 2.174167 1.097811 2.156064 3.493338 20 H 3.847605 3.492189 2.152775 1.098924 2.180743 21 H 3.295719 3.852126 3.474041 2.161467 1.095991 22 H 4.090264 4.590010 3.746490 2.793492 2.158406 23 H 2.912710 3.507253 2.998037 2.790016 2.173350 24 H 1.922263 3.232716 4.436459 4.671716 3.773378 25 H 3.345468 2.038448 2.670890 3.528360 4.342005 26 H 2.655435 2.033513 3.358895 4.061870 4.290250 27 H 3.307407 2.527271 1.949408 3.244039 3.931361 28 H 4.282512 3.985060 3.237701 1.941590 2.600333 29 H 5.327262 6.354787 6.260403 6.200333 5.232819 30 H 6.475831 7.386634 6.853996 6.265997 5.325589 6 7 8 9 10 6 C 0.000000 7 O 4.316787 0.000000 8 N 4.861404 2.761928 0.000000 9 O 3.152154 4.349799 3.722563 0.000000 10 O 3.784903 4.681486 3.016677 3.607688 0.000000 11 O 2.473611 2.290004 2.984214 3.596193 3.062614 12 O 1.393995 4.461311 5.652449 4.376499 4.845009 13 P 2.615581 5.480381 6.983965 5.286407 6.315679 14 O 3.835634 5.988024 7.819654 6.606657 7.290520 15 O 3.058899 5.206212 6.860695 4.846400 6.701638 16 O 3.033802 6.730979 7.837771 5.617152 6.664342 17 H 2.791714 2.044804 3.408715 2.811824 4.352691 18 H 4.511593 2.703261 2.114901 2.575574 4.125020 19 H 4.297714 4.546723 2.634077 2.047301 2.506033 20 H 2.655115 5.195250 4.167703 2.504039 2.046721 21 H 2.135879 4.288788 4.248016 4.130701 2.551804 22 H 1.097370 5.360644 5.573756 3.502497 3.938218 23 H 1.094084 4.178523 4.775744 2.445902 4.169111 24 H 4.284469 0.973861 3.659451 4.904158 5.220065 25 H 5.534677 3.694626 1.019930 3.889417 3.243238 26 H 5.456704 2.404225 1.019187 4.453722 3.951732 27 H 3.969308 4.409595 3.807464 0.972258 4.313897 28 H 3.856927 5.281325 3.877554 4.298322 0.972702 29 H 3.868198 6.016925 7.678555 5.416447 7.531129 30 H 3.831908 7.428896 8.589922 6.123535 7.480971 11 12 13 14 15 11 O 0.000000 12 O 2.826944 0.000000 13 P 4.230059 1.530766 0.000000 14 O 4.933090 2.498227 1.469304 0.000000 15 O 4.489984 2.435172 1.541213 2.507162 0.000000 16 O 5.201671 2.440369 1.540207 2.512103 2.483692 17 H 2.070179 3.180468 4.065304 4.963317 3.573950 18 H 3.371529 5.338168 6.358916 7.353750 5.799444 19 H 3.834602 5.551527 6.772243 7.971390 6.589314 20 H 3.393251 3.992673 5.223541 6.455594 5.509777 21 H 2.004208 2.658914 4.162478 4.927257 4.943915 22 H 3.391558 2.045979 2.976987 4.240407 3.601106 23 H 2.821798 2.047879 2.853264 4.198503 2.709362 24 H 2.419871 4.119058 5.003856 5.312348 4.798707 25 H 3.902547 6.461642 7.784663 8.706197 7.605451 26 H 3.344327 6.066787 7.329985 8.035931 7.133238 27 H 4.153695 5.083018 5.885701 7.173464 5.226723 28 H 3.396303 4.810256 6.282348 7.184052 6.879984 29 H 5.409747 3.301980 2.169732 2.936510 0.938646 30 H 6.033275 3.300640 2.169064 2.956507 2.702441 16 17 18 19 20 16 O 0.000000 17 H 5.125224 0.000000 18 H 7.202789 2.414197 0.000000 19 H 7.151277 3.849271 2.577186 0.000000 20 H 5.242887 4.015576 4.267783 2.550604 0.000000 21 H 4.628532 3.688596 4.871510 4.252918 2.620049 22 H 2.817374 3.815868 5.291101 4.590163 2.448473 23 H 3.304816 2.305527 3.960046 4.010657 2.858235 24 H 6.370649 2.263183 3.564672 5.324931 5.613296 25 H 8.535354 4.174036 2.380945 2.392515 4.404545 26 H 8.332867 3.602494 2.363640 3.573775 5.103841 27 H 6.304853 2.996634 2.225226 2.315292 3.433329 28 H 6.515314 4.928209 5.018457 3.407985 2.261248 29 H 2.716342 4.350456 6.467712 7.272861 6.210257 30 H 0.938680 5.738758 7.790863 7.788109 5.941872 21 22 23 24 25 21 H 0.000000 22 H 2.432737 0.000000 23 H 3.049129 1.767910 0.000000 24 H 4.339476 5.365046 4.238844 0.000000 25 H 4.952933 6.137533 5.376325 4.625654 0.000000 26 H 4.881930 6.278863 5.341643 3.318160 1.641947 27 H 4.978699 4.405797 3.142289 5.037672 3.860137 28 H 2.291651 3.836358 4.454128 5.692059 4.164160 29 H 5.825074 4.269953 3.431479 5.611377 8.384405 30 H 5.538231 3.580373 3.920583 7.060744 9.259780 26 27 28 29 30 26 H 0.000000 27 H 4.411849 0.000000 28 H 4.751660 5.095161 0.000000 29 H 7.945250 5.722922 7.714362 0.000000 30 H 9.076105 6.742510 7.361331 2.601057 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426596 1.334653 0.127331 2 6 0 2.689289 0.655674 0.673950 3 6 0 2.428454 -0.854356 0.887208 4 6 0 1.761738 -1.530709 -0.325806 5 6 0 0.593535 -0.687894 -0.906565 6 6 0 -0.716931 -0.887565 -0.119348 7 8 0 1.727510 2.669385 -0.205760 8 7 0 3.816480 0.863103 -0.248188 9 8 0 1.585084 -1.060940 2.026984 10 8 0 2.768872 -1.759573 -1.308577 11 8 0 0.947151 0.688651 -1.049471 12 8 0 -1.737613 -0.104333 -0.655985 13 15 0 -3.126096 0.128834 -0.055158 14 8 0 -3.975076 0.979774 -0.900135 15 8 0 -2.858621 0.744202 1.332328 16 8 0 -3.711618 -1.277912 0.169495 17 1 0 0.639231 1.332327 0.893853 18 1 0 2.920512 1.109167 1.651681 19 1 0 3.379727 -1.363656 1.089403 20 1 0 1.381361 -2.510420 -0.004694 21 1 0 0.405021 -1.027478 -1.931427 22 1 0 -0.995957 -1.947739 -0.168307 23 1 0 -0.561227 -0.635604 0.933881 24 1 0 0.902210 3.055819 -0.549204 25 1 0 4.649488 0.437912 0.158711 26 1 0 3.990530 1.865049 -0.315677 27 1 0 1.990649 -0.577295 2.766505 28 1 0 2.342551 -2.246915 -2.034454 29 1 0 -3.527066 0.728621 1.991111 30 1 0 -4.402568 -1.406864 0.791653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8708819 0.2618456 0.2425956 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1461.8609379983 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.94694748 A.U. after 12 cycles Convg = 0.4447D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.067359898 RMS 0.009748920 Step number 3 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00233 0.00421 0.00464 0.00742 0.01165 Eigenvalues --- 0.01311 0.01322 0.01356 0.02456 0.02932 Eigenvalues --- 0.03267 0.04400 0.04475 0.04531 0.04624 Eigenvalues --- 0.04724 0.05097 0.05134 0.05288 0.05396 Eigenvalues --- 0.05462 0.05477 0.05630 0.05920 0.06091 Eigenvalues --- 0.06590 0.06615 0.07164 0.07397 0.09092 Eigenvalues --- 0.10236 0.11188 0.11679 0.13959 0.14368 Eigenvalues --- 0.14620 0.14882 0.14953 0.15968 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16266 Eigenvalues --- 0.16826 0.17256 0.18398 0.19637 0.20261 Eigenvalues --- 0.21906 0.22091 0.22204 0.24911 0.25284 Eigenvalues --- 0.26552 0.26648 0.27380 0.27552 0.34276 Eigenvalues --- 0.34362 0.34368 0.34396 0.34409 0.34475 Eigenvalues --- 0.34752 0.35509 0.37558 0.38161 0.41185 Eigenvalues --- 0.41267 0.41663 0.43927 0.44088 0.51325 Eigenvalues --- 0.51339 0.51561 0.54073 0.66460 0.77281 Eigenvalues --- 0.81581 0.93786 0.98643 1.020131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.775 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.82736 -1.82736 Cosine: 0.775 > 0.500 Length: 1.290 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.915 Iteration 1 RMS(Cart)= 0.07249444 RMS(Int)= 0.00309721 Iteration 2 RMS(Cart)= 0.00403354 RMS(Int)= 0.00093795 Iteration 3 RMS(Cart)= 0.00001608 RMS(Int)= 0.00093789 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00093789 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89948 -0.00380 -0.02372 0.01767 -0.00600 2.89348 R2 2.66110 -0.00731 -0.01841 -0.00554 -0.02395 2.63715 R3 2.69380 -0.00448 -0.02091 0.00683 -0.01400 2.67980 R4 2.07655 0.00199 0.00769 -0.00116 0.00653 2.08308 R5 2.92371 -0.00364 -0.00557 -0.00689 -0.01253 2.91118 R6 2.77984 -0.00412 -0.00386 -0.02700 -0.03086 2.74897 R7 2.08306 0.00407 0.01081 0.00627 0.01707 2.10013 R8 2.91126 -0.00590 -0.01429 -0.00187 -0.01624 2.89502 R9 2.70768 0.00101 0.00484 -0.00366 0.00118 2.70886 R10 2.07456 0.00140 0.00494 -0.00067 0.00427 2.07883 R11 2.93505 -0.00323 -0.00912 0.00179 -0.00738 2.92768 R12 2.69413 -0.00210 -0.00283 -0.00780 -0.01063 2.68350 R13 2.07667 0.00197 0.00600 0.00102 0.00703 2.08369 R14 2.91343 -0.00349 -0.01275 -0.00320 -0.01595 2.89748 R15 2.69930 -0.00484 -0.02278 0.00839 -0.01432 2.68498 R16 2.07112 0.00062 0.00268 -0.00095 0.00173 2.07286 R17 2.63427 0.02613 0.04636 0.01997 0.06633 2.70060 R18 2.07373 0.00044 0.00022 -0.00259 -0.00237 2.07136 R19 2.06752 0.00051 -0.00023 -0.00328 -0.00351 2.06401 R20 1.84033 -0.00260 -0.00592 -0.00002 -0.00593 1.83440 R21 1.92739 -0.00127 -0.00271 -0.00148 -0.00419 1.92320 R22 1.92598 -0.00129 -0.00269 -0.00210 -0.00478 1.92120 R23 1.83730 -0.00250 -0.00609 0.00137 -0.00472 1.83258 R24 1.83814 -0.00310 -0.00700 -0.00027 -0.00727 1.83087 R25 2.89273 0.04728 0.05927 0.02539 0.08465 2.97738 R26 2.77658 0.01043 0.01508 -0.00661 0.00846 2.78505 R27 2.91247 0.06728 0.07945 0.03745 0.11690 3.02937 R28 2.91057 0.06736 0.07941 0.03721 0.11662 3.02719 R29 1.77378 0.02933 0.03502 0.01506 0.05008 1.82386 R30 1.77385 0.02929 0.03500 0.01484 0.04985 1.82370 A1 1.90482 -0.00372 -0.02558 0.01406 -0.01126 1.89356 A2 1.95018 0.00243 -0.00857 0.00709 -0.00273 1.94745 A3 1.91795 -0.00115 -0.00196 -0.01274 -0.01441 1.90354 A4 1.88193 -0.00011 -0.00989 0.01524 0.00536 1.88729 A5 1.89665 0.00370 0.05198 -0.02314 0.02874 1.92539 A6 1.91124 -0.00108 -0.00375 -0.00086 -0.00456 1.90669 A7 1.92012 -0.00241 -0.00949 -0.01604 -0.02689 1.89323 A8 1.92290 -0.00052 -0.01194 0.00341 -0.00863 1.91427 A9 1.88238 -0.00085 -0.03509 0.01670 -0.01933 1.86305 A10 1.93180 0.00147 0.01559 -0.02253 -0.00715 1.92465 A11 1.89087 -0.00103 -0.03211 0.01251 -0.02119 1.86968 A12 1.91482 0.00331 0.07307 0.00719 0.08062 1.99544 A13 1.97460 0.00163 0.02691 -0.02886 -0.00308 1.97153 A14 1.92794 0.00101 -0.00441 0.01034 0.00544 1.93337 A15 1.90932 -0.00028 -0.00662 0.00743 0.00035 1.90967 A16 1.88421 -0.00528 -0.05579 0.01147 -0.04404 1.84017 A17 1.89267 -0.00108 -0.02162 -0.00217 -0.02269 1.86998 A18 1.87196 0.00410 0.06335 0.00313 0.06575 1.93771 A19 1.96242 -0.00095 0.01112 -0.02152 -0.01188 1.95054 A20 1.88339 -0.00287 -0.01922 -0.00685 -0.02523 1.85816 A21 1.88717 -0.00071 -0.03491 0.00376 -0.03118 1.85599 A22 1.93980 0.00241 0.02158 0.00542 0.02701 1.96681 A23 1.90996 -0.00043 -0.02909 0.01202 -0.01840 1.89155 A24 1.87846 0.00262 0.05183 0.00814 0.05957 1.93803 A25 1.95856 -0.00234 -0.01482 -0.00372 -0.01850 1.94006 A26 1.95428 0.00176 0.01559 -0.00148 0.01345 1.96773 A27 1.88693 0.00023 0.00127 0.00470 0.00626 1.89318 A28 1.96744 -0.00009 -0.01359 0.01735 0.00418 1.97162 A29 1.86621 0.00176 0.02037 -0.01920 0.00107 1.86729 A30 1.82102 -0.00119 -0.00711 0.00123 -0.00580 1.81522 A31 1.93161 -0.00874 -0.05071 -0.00392 -0.05454 1.87707 A32 1.89491 0.00185 0.01184 0.01276 0.02335 1.91826 A33 1.91851 0.00298 0.03145 0.00203 0.03286 1.95137 A34 1.91715 0.00233 -0.01074 0.00258 -0.00816 1.90899 A35 1.92346 0.00283 0.00738 -0.01009 -0.00195 1.92151 A36 1.87719 -0.00101 0.01352 -0.00296 0.00936 1.88655 A37 1.85296 0.00183 0.01670 0.00501 0.02171 1.87467 A38 1.89332 0.00273 0.02187 0.00646 0.02790 1.92122 A39 1.88703 0.00079 0.00692 0.00697 0.01346 1.90049 A40 1.87211 -0.00037 0.00900 0.00916 0.01727 1.88937 A41 1.86273 0.00134 0.00632 0.01255 0.01887 1.88160 A42 1.86004 0.00272 0.01532 0.01256 0.02789 1.88793 A43 2.02350 -0.00277 -0.02634 0.00881 -0.01841 2.00509 A44 2.21258 -0.00215 -0.01931 -0.02671 -0.04603 2.16655 A45 1.96774 0.00438 0.03383 -0.00026 0.03501 2.00274 A46 1.83046 -0.00933 -0.06670 0.01097 -0.05930 1.77115 A47 1.83688 -0.00963 -0.06662 0.00976 -0.06039 1.77648 A48 1.96792 0.00753 0.05871 -0.00709 0.05170 2.01962 A49 1.97489 0.00681 0.05569 -0.00741 0.04837 2.02326 A50 1.87480 -0.00214 -0.02886 -0.00384 -0.03780 1.83700 A51 2.09627 -0.00259 -0.04137 -0.02734 -0.06871 2.02756 A52 2.09668 -0.00210 -0.03891 -0.02487 -0.06378 2.03290 D1 -3.02364 -0.00003 -0.00887 -0.04601 -0.05474 -3.07838 D2 -0.88914 -0.00014 -0.00359 -0.08269 -0.08617 -0.97531 D3 1.20045 0.00305 0.05704 -0.06185 -0.00510 1.19536 D4 -0.94395 -0.00108 -0.04377 -0.01354 -0.05703 -1.00099 D5 1.19055 -0.00118 -0.03849 -0.05022 -0.08847 1.10209 D6 -3.00304 0.00200 0.02213 -0.02938 -0.00739 -3.01043 D7 1.18135 -0.00161 -0.05572 -0.01870 -0.07435 1.10700 D8 -2.96733 -0.00171 -0.05044 -0.05538 -0.10579 -3.07311 D9 -0.87773 0.00148 0.01018 -0.03453 -0.02471 -0.90245 D10 3.13770 -0.00018 -0.05915 -0.04369 -0.10303 3.03467 D11 1.01609 -0.00087 -0.02699 -0.06981 -0.09631 0.91978 D12 -1.05410 -0.00156 -0.04538 -0.06459 -0.11027 -1.16437 D13 1.04347 0.00111 0.08292 -0.05788 0.02491 1.06838 D14 3.13666 -0.00209 0.03937 -0.02645 0.01284 -3.13368 D15 -1.08570 0.00169 0.09378 -0.04588 0.04793 -1.03777 D16 0.83976 -0.00063 -0.04870 0.10048 0.05101 0.89077 D17 -1.27471 0.00432 0.00768 0.09822 0.10559 -1.16913 D18 2.95174 -0.00113 -0.06290 0.08372 0.02046 2.97220 D19 -1.28947 0.00067 -0.03772 0.12196 0.08362 -1.20585 D20 2.87924 0.00562 0.01866 0.11970 0.13819 3.01743 D21 0.82251 0.00017 -0.05192 0.10521 0.05307 0.87558 D22 2.89359 -0.00363 -0.11664 0.11886 0.00230 2.89589 D23 0.77912 0.00132 -0.06026 0.11660 0.05687 0.83599 D24 -1.27761 -0.00413 -0.13085 0.10210 -0.02825 -1.30586 D25 3.09862 0.00132 -0.01760 -0.03273 -0.04964 3.04898 D26 1.07381 -0.00010 -0.04303 -0.05063 -0.09346 0.98034 D27 -1.05696 -0.00109 -0.02712 -0.06569 -0.09334 -1.15030 D28 -3.08178 -0.00251 -0.05255 -0.08359 -0.13717 3.06424 D29 1.02881 0.00066 -0.01224 -0.05970 -0.07136 0.95744 D30 -0.99601 -0.00077 -0.03768 -0.07761 -0.11519 -1.11120 D31 -0.77985 0.00076 0.10489 -0.12693 -0.02202 -0.80188 D32 1.36563 0.00117 0.12601 -0.13892 -0.01308 1.35255 D33 -2.89041 0.00238 0.15852 -0.13098 0.02757 -2.86284 D34 1.35915 -0.00066 0.07731 -0.12457 -0.04738 1.31177 D35 -2.77856 -0.00025 0.09843 -0.13656 -0.03843 -2.81699 D36 -0.75141 0.00097 0.13094 -0.12863 0.00222 -0.74919 D37 -2.90122 0.00082 0.11073 -0.11596 -0.00487 -2.90609 D38 -0.75574 0.00123 0.13185 -0.12795 0.00407 -0.75167 D39 1.27141 0.00244 0.16436 -0.12002 0.04472 1.31613 D40 -0.90871 -0.00106 -0.00320 -0.01045 -0.01447 -0.92318 D41 -3.07605 -0.00020 0.00418 0.01117 0.01455 -3.06151 D42 1.17081 0.00164 0.02364 0.00623 0.03150 1.20231 D43 -1.42814 0.00041 -0.05113 0.04425 -0.00695 -1.43509 D44 0.80475 -0.00019 -0.06893 0.06356 -0.00555 0.79920 D45 2.80119 -0.00053 -0.06834 0.06702 -0.00142 2.79978 D46 2.74157 0.00305 -0.04942 0.06427 0.01485 2.75642 D47 -1.30872 0.00245 -0.06722 0.08358 0.01624 -1.29247 D48 0.68772 0.00211 -0.06663 0.08704 0.02038 0.70810 D49 0.66929 -0.00140 -0.10835 0.04325 -0.06480 0.60449 D50 2.90218 -0.00199 -0.12615 0.06256 -0.06340 2.83878 D51 -1.38457 -0.00234 -0.12556 0.06602 -0.05926 -1.44383 D52 3.06738 0.00056 0.00219 0.05067 0.05298 3.12037 D53 -1.05657 -0.00103 0.01709 0.02258 0.03799 -1.01858 D54 1.03455 0.00150 0.02558 0.04557 0.07271 1.10727 D55 3.12788 0.00055 0.11313 -0.13714 -0.02440 3.10347 D56 -1.04987 -0.00076 0.07576 -0.12824 -0.05312 -1.10299 D57 0.99915 0.00079 0.11580 -0.12322 -0.00704 0.99211 D58 0.90197 0.00018 0.11581 -0.14650 -0.03069 0.87128 D59 3.00741 -0.00113 0.07844 -0.13759 -0.05940 2.94800 D60 -1.22675 0.00042 0.11849 -0.13258 -0.01333 -1.24008 D61 -1.08917 0.00062 0.11920 -0.14559 -0.02652 -1.11570 D62 1.01626 -0.00069 0.08183 -0.13669 -0.05524 0.96102 D63 3.06529 0.00085 0.12187 -0.13167 -0.00916 3.05612 D64 -0.95838 0.00039 -0.02273 0.03038 0.00819 -0.95019 D65 1.26978 -0.00140 -0.04118 0.03849 -0.00233 1.26745 D66 -2.99497 -0.00006 -0.02775 0.02482 -0.00245 -2.99742 D67 -2.98557 -0.00027 -0.00436 0.01533 0.01121 -2.97435 D68 1.20547 0.00147 0.02105 0.00030 0.02071 1.22618 D69 -0.85975 -0.00045 0.00652 0.00849 0.01541 -0.84434 D70 -3.11237 0.00015 -0.00176 -0.00378 -0.00552 -3.11789 D71 1.02330 -0.00544 -0.05016 -0.00226 -0.04896 0.97434 D72 -0.95185 0.00467 0.04319 -0.00645 0.03327 -0.91859 D73 -2.80838 0.00462 0.03346 -0.04307 -0.01228 -2.82066 D74 1.32741 0.00105 0.00068 -0.04595 -0.04456 1.28285 D75 -0.86020 -0.01123 -0.08800 -0.02879 -0.11482 -0.97502 D76 2.76152 -0.00442 -0.03367 0.04259 0.01159 2.77311 D77 -1.36570 -0.00149 -0.00246 0.04451 0.04137 -1.32433 D78 0.81772 0.01125 0.08819 0.02748 0.11367 0.93139 Item Value Threshold Converged? Maximum Force 0.067360 0.002500 NO RMS Force 0.009749 0.001667 NO Maximum Displacement 0.324421 0.010000 NO RMS Displacement 0.073683 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531165 0.000000 3 C 2.492512 1.540532 0.000000 4 C 2.899040 2.561536 1.531978 0.000000 5 C 2.392766 2.927965 2.550834 1.549259 0.000000 6 C 3.066792 3.805323 3.263508 2.542812 1.533280 7 O 1.395519 2.376437 3.715854 4.180748 3.583663 8 N 2.441476 1.454695 2.458141 3.075580 3.536781 9 O 2.967390 2.448382 1.433468 2.360221 3.024910 10 O 3.647728 3.075448 2.365724 1.420045 2.472658 11 O 1.418092 2.439822 2.872496 2.474046 1.420830 12 O 3.489972 4.639296 4.465144 3.774385 2.390522 13 P 4.661397 5.863520 5.695146 5.176157 3.911683 14 O 5.491720 6.858835 6.901460 6.339266 4.923393 15 O 4.359281 5.461002 5.381797 5.299380 4.283341 16 O 5.687835 6.645600 6.110636 5.429589 4.420393 17 H 1.102321 2.159210 2.742240 3.239741 2.653693 18 H 2.135434 1.111341 2.148616 3.478828 3.875153 19 H 3.445964 2.170276 1.100069 2.133205 3.467620 20 H 3.794921 3.462162 2.124446 1.102642 2.166383 21 H 3.272546 3.828201 3.459895 2.163390 1.096908 22 H 4.077046 4.606701 3.758568 2.808281 2.167255 23 H 2.918349 3.532865 2.983469 2.784609 2.188161 24 H 1.923656 3.218262 4.403768 4.642464 3.735808 25 H 3.334321 2.041653 2.709233 3.506770 4.292058 26 H 2.597551 2.026655 3.340180 3.951318 4.127519 27 H 3.215833 2.550442 1.961003 3.212688 3.843795 28 H 4.254578 3.927059 3.218695 1.952762 2.625158 29 H 5.236601 6.267468 6.131145 6.113277 5.184370 30 H 6.404639 7.334829 6.775929 6.209786 5.288014 6 7 8 9 10 6 C 0.000000 7 O 4.276762 0.000000 8 N 4.773615 2.768371 0.000000 9 O 3.018930 4.245203 3.715642 0.000000 10 O 3.776017 4.675480 2.894514 3.562909 0.000000 11 O 2.463680 2.278223 2.906586 3.508662 3.081096 12 O 1.429098 4.360877 5.527838 4.252620 4.840813 13 P 2.655498 5.390990 6.899286 5.163712 6.343985 14 O 3.914457 5.928540 7.766304 6.498306 7.376643 15 O 3.008464 5.058229 6.700762 4.577125 6.610355 16 O 2.986940 6.641045 7.708174 5.440125 6.614908 17 H 2.729457 2.056894 3.388028 2.639619 4.294979 18 H 4.486625 2.667137 2.164099 2.581074 4.075740 19 H 4.251707 4.523475 2.633297 2.096753 2.443283 20 H 2.584844 5.144613 4.098919 2.415055 2.087272 21 H 2.130004 4.268528 4.133291 4.045666 2.589223 22 H 1.096116 5.331517 5.511004 3.438271 3.962144 23 H 1.092225 4.164856 4.746320 2.320818 4.169041 24 H 4.262168 0.970722 3.622300 4.813513 5.193902 25 H 5.498411 3.675875 1.017712 3.974431 3.150518 26 H 5.325906 2.371336 1.016655 4.462408 3.790726 27 H 3.825356 4.303778 3.864491 0.969762 4.288655 28 H 3.880975 5.255544 3.713233 4.272571 0.968852 29 H 3.835159 5.906825 7.560376 5.179976 7.461156 30 H 3.800922 7.339049 8.476979 5.951357 7.447689 11 12 13 14 15 11 O 0.000000 12 O 2.759658 0.000000 13 P 4.201887 1.575563 0.000000 14 O 4.952346 2.568780 1.473783 0.000000 15 O 4.406498 2.461218 1.603073 2.606179 0.000000 16 O 5.140210 2.465668 1.601919 2.608147 2.546980 17 H 2.063148 3.110477 4.007157 4.944997 3.426103 18 H 3.359313 5.288618 6.320963 7.330708 5.643644 19 H 3.824288 5.511090 6.749624 7.978929 6.425949 20 H 3.378370 3.958358 5.199869 6.478410 5.345135 21 H 1.994059 2.630614 4.177655 5.005384 4.899346 22 H 3.387588 2.069598 3.004078 4.296416 3.552754 23 H 2.845186 2.075532 2.864201 4.235785 2.600229 24 H 2.384698 4.024570 4.933227 5.264038 4.723308 25 H 3.854954 6.386415 7.747279 8.688868 7.477396 26 H 3.181243 5.870967 7.183627 7.903335 6.953385 27 H 4.072957 4.933481 5.715646 7.011912 4.892237 28 H 3.398412 4.834092 6.349077 7.308689 6.839743 29 H 5.358776 3.340532 2.205927 2.996598 0.965146 30 H 5.985727 3.339467 2.208152 3.017934 2.750514 16 17 18 19 20 16 O 0.000000 17 H 5.032073 0.000000 18 H 7.134427 2.394618 0.000000 19 H 7.057708 3.777376 2.572097 0.000000 20 H 5.126177 3.891502 4.223751 2.521434 0.000000 21 H 4.575229 3.645541 4.849829 4.231831 2.634236 22 H 2.732575 3.764280 5.303910 4.592960 2.431449 23 H 3.230286 2.265955 3.970703 3.987767 2.779444 24 H 6.312189 2.334324 3.556744 5.301799 5.559311 25 H 8.457572 4.167812 2.437447 2.459033 4.405661 26 H 8.160575 3.589868 2.472198 3.597184 5.008435 27 H 6.089772 2.811908 2.250188 2.395442 3.350461 28 H 6.511375 4.877375 4.967221 3.359824 2.354898 29 H 2.764002 4.246158 6.350096 7.136042 6.058952 30 H 0.965058 5.645145 7.723700 7.702146 5.836737 21 22 23 24 25 21 H 0.000000 22 H 2.425671 0.000000 23 H 3.058419 1.771430 0.000000 24 H 4.293567 5.339626 4.257745 0.000000 25 H 4.883763 6.139062 5.397035 4.575809 0.000000 26 H 4.681596 6.169389 5.295042 3.218741 1.648475 27 H 4.901128 4.325248 2.995287 4.948163 4.012736 28 H 2.336067 3.896400 4.485123 5.642486 4.030990 29 H 5.798319 4.227462 3.345531 5.576636 8.298324 30 H 5.509508 3.523209 3.847711 7.008765 9.199525 26 27 28 29 30 26 H 0.000000 27 H 4.505360 0.000000 28 H 4.523724 5.082292 0.000000 29 H 7.817604 5.413459 7.695328 0.000000 30 H 8.927231 6.519451 7.380586 2.619456 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388829 1.318781 0.146864 2 6 0 2.673204 0.672649 0.673514 3 6 0 2.405048 -0.826145 0.907922 4 6 0 1.777698 -1.518074 -0.306418 5 6 0 0.614833 -0.686784 -0.903835 6 6 0 -0.687698 -0.921048 -0.129574 7 8 0 1.653923 2.657680 -0.143904 8 7 0 3.743021 0.847639 -0.296541 9 8 0 1.470941 -1.014115 1.978875 10 8 0 2.830218 -1.733914 -1.234935 11 8 0 0.937959 0.689947 -1.041525 12 8 0 -1.690151 -0.083617 -0.709331 13 15 0 -3.117539 0.149224 -0.084234 14 8 0 -3.999850 1.028866 -0.871504 15 8 0 -2.741510 0.674172 1.383034 16 8 0 -3.632230 -1.353287 0.124807 17 1 0 0.604981 1.242557 0.918151 18 1 0 2.876708 1.127917 1.666689 19 1 0 3.355175 -1.339090 1.118395 20 1 0 1.369262 -2.475061 0.058514 21 1 0 0.440537 -1.022790 -1.933363 22 1 0 -0.992673 -1.969919 -0.220841 23 1 0 -0.575289 -0.691690 0.932365 24 1 0 0.861235 3.025594 -0.566498 25 1 0 4.620042 0.498428 0.083755 26 1 0 3.852547 1.839614 -0.490390 27 1 0 1.800417 -0.525434 2.748988 28 1 0 2.463120 -2.189368 -2.007254 29 1 0 -3.442182 0.625702 2.045013 30 1 0 -4.337825 -1.480423 0.770802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8793482 0.2677480 0.2475601 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1465.5579689646 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.96704701 A.U. after 12 cycles Convg = 0.6800D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018251693 RMS 0.002542404 Step number 4 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00234 0.00428 0.00502 0.00744 0.01176 Eigenvalues --- 0.01311 0.01315 0.01349 0.02454 0.03001 Eigenvalues --- 0.03375 0.04289 0.04505 0.04668 0.04732 Eigenvalues --- 0.04855 0.05061 0.05199 0.05291 0.05370 Eigenvalues --- 0.05475 0.05480 0.05642 0.05750 0.06153 Eigenvalues --- 0.06504 0.06942 0.07102 0.07248 0.08926 Eigenvalues --- 0.10054 0.10803 0.11536 0.13748 0.14091 Eigenvalues --- 0.14215 0.14724 0.14890 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16014 0.16029 0.16534 Eigenvalues --- 0.16979 0.17201 0.18340 0.19470 0.20290 Eigenvalues --- 0.21594 0.21943 0.22050 0.24720 0.25266 Eigenvalues --- 0.26607 0.26804 0.27418 0.27874 0.34253 Eigenvalues --- 0.34352 0.34369 0.34395 0.34409 0.34477 Eigenvalues --- 0.34740 0.35409 0.37618 0.38208 0.41056 Eigenvalues --- 0.41193 0.41807 0.43918 0.44099 0.49917 Eigenvalues --- 0.51334 0.51396 0.51585 0.63009 0.77281 Eigenvalues --- 0.81687 0.93772 0.98643 1.023061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.178 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14021 -0.14021 Cosine: 0.973 > 0.970 Length: 1.027 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.13140057 RMS(Int)= 0.00509745 Iteration 2 RMS(Cart)= 0.00817753 RMS(Int)= 0.00071341 Iteration 3 RMS(Cart)= 0.00002171 RMS(Int)= 0.00071324 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89348 0.00089 -0.00055 0.00216 0.00213 2.89561 R2 2.63715 0.00080 -0.00218 -0.00148 -0.00366 2.63349 R3 2.67980 0.00161 -0.00128 -0.00271 -0.00311 2.67669 R4 2.08308 -0.00016 0.00060 0.00021 0.00081 2.08389 R5 2.91118 0.00364 -0.00114 0.01416 0.01228 2.92346 R6 2.74897 -0.00057 -0.00281 -0.00681 -0.00962 2.73935 R7 2.10013 0.00009 0.00156 0.00240 0.00396 2.10409 R8 2.89502 0.00589 -0.00148 0.02224 0.01977 2.91479 R9 2.70886 -0.00108 0.00011 -0.00212 -0.00202 2.70684 R10 2.07883 0.00011 0.00039 0.00057 0.00096 2.07979 R11 2.92768 0.00147 -0.00067 0.00479 0.00378 2.93145 R12 2.68350 -0.00265 -0.00097 -0.00653 -0.00750 2.67599 R13 2.08369 0.00014 0.00064 0.00106 0.00170 2.08539 R14 2.89748 0.00197 -0.00145 0.00359 0.00214 2.89961 R15 2.68498 0.00045 -0.00131 -0.00421 -0.00469 2.68029 R16 2.07286 0.00030 0.00016 0.00074 0.00089 2.07375 R17 2.70060 0.00753 0.00605 0.01868 0.02473 2.72533 R18 2.07136 -0.00012 -0.00022 -0.00091 -0.00113 2.07023 R19 2.06401 -0.00099 -0.00032 -0.00299 -0.00331 2.06069 R20 1.83440 0.00043 -0.00054 -0.00000 -0.00054 1.83386 R21 1.92320 -0.00039 -0.00038 -0.00121 -0.00159 1.92160 R22 1.92120 0.00061 -0.00044 0.00035 -0.00009 1.92111 R23 1.83258 0.00045 -0.00043 0.00028 -0.00015 1.83243 R24 1.83087 0.00077 -0.00066 0.00032 -0.00035 1.83052 R25 2.97738 0.00809 0.00772 0.01899 0.02671 3.00409 R26 2.78505 -0.00170 0.00077 -0.00046 0.00032 2.78536 R27 3.02937 0.01825 0.01066 0.03132 0.04198 3.07135 R28 3.02719 0.01809 0.01063 0.03110 0.04173 3.06892 R29 1.82386 0.00324 0.00456 0.01010 0.01467 1.83853 R30 1.82370 0.00320 0.00454 0.01002 0.01456 1.83825 A1 1.89356 -0.00133 -0.00103 -0.00663 -0.00722 1.88634 A2 1.94745 0.00074 -0.00025 0.00146 0.00014 1.94759 A3 1.90354 0.00075 -0.00131 0.00482 0.00358 1.90712 A4 1.88729 -0.00056 0.00049 -0.00882 -0.00779 1.87950 A5 1.92539 0.00091 0.00262 0.00625 0.00876 1.93415 A6 1.90669 -0.00050 -0.00042 0.00289 0.00253 1.90921 A7 1.89323 -0.00120 -0.00245 0.01695 0.01205 1.90529 A8 1.91427 -0.00121 -0.00079 -0.00046 -0.00084 1.91344 A9 1.86305 0.00096 -0.00176 -0.01244 -0.01369 1.84936 A10 1.92465 0.00326 -0.00065 0.02075 0.02056 1.94521 A11 1.86968 -0.00022 -0.00193 -0.01009 -0.01130 1.85838 A12 1.99544 -0.00167 0.00735 -0.01420 -0.00732 1.98811 A13 1.97153 0.00011 -0.00028 0.04106 0.03674 2.00826 A14 1.93337 -0.00082 0.00050 -0.00454 -0.00368 1.92970 A15 1.90967 0.00066 0.00003 -0.00836 -0.00716 1.90251 A16 1.84017 0.00130 -0.00401 0.00536 0.00240 1.84257 A17 1.86998 0.00028 -0.00207 -0.00815 -0.00898 1.86100 A18 1.93771 -0.00153 0.00599 -0.02566 -0.02051 1.91720 A19 1.95054 -0.00022 -0.00108 0.03187 0.02688 1.97742 A20 1.85816 0.00161 -0.00230 0.00952 0.00835 1.86651 A21 1.85599 0.00052 -0.00284 -0.00608 -0.00780 1.84818 A22 1.96681 -0.00069 0.00246 -0.00020 0.00260 1.96942 A23 1.89155 0.00044 -0.00168 -0.01181 -0.01240 1.87915 A24 1.93803 -0.00161 0.00543 -0.02338 -0.01869 1.91934 A25 1.94006 0.00236 -0.00169 0.00866 0.00742 1.94748 A26 1.96773 0.00003 0.00123 0.00843 0.00801 1.97573 A27 1.89318 -0.00099 0.00057 -0.00864 -0.00757 1.88561 A28 1.97162 -0.00206 0.00038 -0.00103 -0.00002 1.97160 A29 1.86729 -0.00042 0.00010 -0.00674 -0.00701 1.86028 A30 1.81522 0.00094 -0.00053 -0.00301 -0.00317 1.81205 A31 1.87707 0.00107 -0.00497 -0.00232 -0.00730 1.86977 A32 1.91826 -0.00106 0.00213 -0.00308 -0.00109 1.91717 A33 1.95137 0.00018 0.00300 0.00781 0.01074 1.96212 A34 1.90899 -0.00062 -0.00074 -0.00829 -0.00906 1.89993 A35 1.92151 -0.00018 -0.00018 0.00080 0.00069 1.92220 A36 1.88655 0.00057 0.00085 0.00465 0.00539 1.89193 A37 1.87467 -0.00127 0.00198 -0.00300 -0.00102 1.87365 A38 1.92122 0.00173 0.00254 0.01177 0.01422 1.93544 A39 1.90049 0.00006 0.00123 0.00281 0.00394 1.90443 A40 1.88937 -0.00061 0.00157 0.00161 0.00301 1.89239 A41 1.88160 -0.00033 0.00172 0.00160 0.00332 1.88492 A42 1.88793 -0.00073 0.00254 0.00040 0.00294 1.89087 A43 2.00509 0.00021 -0.00168 -0.00098 -0.00389 2.00120 A44 2.16655 -0.00274 -0.00420 -0.01667 -0.02087 2.14569 A45 2.00274 -0.00038 0.00319 0.00185 0.00512 2.00787 A46 1.77115 0.00027 -0.00541 -0.00237 -0.00800 1.76316 A47 1.77648 0.00010 -0.00550 -0.00294 -0.00866 1.76782 A48 2.01962 -0.00043 0.00471 0.00171 0.00643 2.02606 A49 2.02326 -0.00027 0.00441 0.00212 0.00655 2.02980 A50 1.83700 0.00090 -0.00345 -0.00153 -0.00528 1.83172 A51 2.02756 -0.00160 -0.00626 -0.01938 -0.02565 2.00191 A52 2.03290 -0.00172 -0.00581 -0.01923 -0.02505 2.00785 D1 -3.07838 0.00028 -0.00499 0.04063 0.03582 -3.04256 D2 -0.97531 0.00280 -0.00786 0.07602 0.06812 -0.90719 D3 1.19536 0.00063 -0.00046 0.05041 0.05014 1.24549 D4 -1.00099 -0.00081 -0.00520 0.02641 0.02178 -0.97920 D5 1.10209 0.00171 -0.00806 0.06180 0.05408 1.15617 D6 -3.01043 -0.00046 -0.00067 0.03619 0.03609 -2.97434 D7 1.10700 -0.00047 -0.00678 0.03417 0.02743 1.13443 D8 -3.07311 0.00205 -0.00964 0.06956 0.05973 -3.01338 D9 -0.90245 -0.00012 -0.00225 0.04395 0.04174 -0.86070 D10 3.03467 -0.00071 -0.00939 -0.04164 -0.05130 2.98337 D11 0.91978 -0.00050 -0.00878 -0.03433 -0.04281 0.87697 D12 -1.16437 -0.00007 -0.01005 -0.03612 -0.04621 -1.21058 D13 1.06838 0.00216 0.00227 0.04895 0.05075 1.11913 D14 -3.13368 0.00060 0.00117 0.03605 0.03708 -3.09660 D15 -1.03777 0.00108 0.00437 0.04005 0.04449 -0.99328 D16 0.89077 -0.00100 0.00465 -0.12814 -0.12358 0.76719 D17 -1.16913 -0.00215 0.00962 -0.15875 -0.14883 -1.31796 D18 2.97220 -0.00012 0.00187 -0.11779 -0.11615 2.85605 D19 -1.20585 -0.00073 0.00762 -0.15057 -0.14313 -1.34898 D20 3.01743 -0.00189 0.01260 -0.18118 -0.16838 2.84906 D21 0.87558 0.00014 0.00484 -0.14022 -0.13569 0.73988 D22 2.89589 -0.00058 0.00021 -0.13940 -0.13943 2.75647 D23 0.83599 -0.00173 0.00518 -0.17001 -0.16467 0.67132 D24 -1.30586 0.00029 -0.00258 -0.12905 -0.13199 -1.43785 D25 3.04898 -0.00007 -0.00452 -0.03246 -0.03597 3.01302 D26 0.98034 -0.00039 -0.00852 -0.04303 -0.05063 0.92971 D27 -1.15030 -0.00029 -0.00851 0.00098 -0.00845 -1.15876 D28 3.06424 -0.00060 -0.01250 -0.00959 -0.02311 3.04113 D29 0.95744 0.00069 -0.00650 -0.00658 -0.01303 0.94441 D30 -1.11120 0.00038 -0.01050 -0.01716 -0.02770 -1.13889 D31 -0.80188 0.00138 -0.00201 0.15977 0.15810 -0.64378 D32 1.35255 0.00146 -0.00119 0.18562 0.18460 1.53715 D33 -2.86284 0.00065 0.00251 0.16034 0.16330 -2.69954 D34 1.31177 0.00128 -0.00432 0.18146 0.17723 1.48900 D35 -2.81699 0.00137 -0.00350 0.20731 0.20374 -2.61326 D36 -0.74919 0.00056 0.00020 0.18203 0.18243 -0.56676 D37 -2.90609 0.00030 -0.00044 0.15068 0.15065 -2.75544 D38 -0.75167 0.00039 0.00037 0.17653 0.17715 -0.57452 D39 1.31613 -0.00042 0.00408 0.15126 0.15585 1.47198 D40 -0.92318 0.00036 -0.00132 0.02500 0.02176 -0.90141 D41 -3.06151 -0.00011 0.00133 -0.02552 -0.02240 -3.08391 D42 1.20231 -0.00042 0.00287 -0.00631 -0.00331 1.19900 D43 -1.43509 -0.00020 -0.00063 -0.11006 -0.11070 -1.54579 D44 0.79920 -0.00100 -0.00051 -0.09733 -0.09772 0.70148 D45 2.79978 -0.00044 -0.00013 -0.10159 -0.10180 2.69797 D46 2.75642 -0.00163 0.00135 -0.14487 -0.14330 2.61312 D47 -1.29247 -0.00243 0.00148 -0.13213 -0.13033 -1.42280 D48 0.70810 -0.00187 0.00186 -0.13640 -0.13441 0.57369 D49 0.60449 0.00058 -0.00591 -0.10644 -0.11263 0.49186 D50 2.83878 -0.00023 -0.00578 -0.09370 -0.09965 2.73912 D51 -1.44383 0.00033 -0.00540 -0.09797 -0.10374 -1.54757 D52 3.12037 0.00041 0.00483 0.00608 0.01252 3.13289 D53 -1.01858 0.00081 0.00346 0.05234 0.05405 -0.96452 D54 1.10727 -0.00029 0.00663 0.01980 0.02656 1.13383 D55 3.10347 0.00094 -0.00222 0.11174 0.10890 -3.07081 D56 -1.10299 0.00024 -0.00484 0.09868 0.09320 -1.00979 D57 0.99211 0.00036 -0.00064 0.10752 0.10634 1.09845 D58 0.87128 0.00061 -0.00280 0.09385 0.09163 0.96292 D59 2.94800 -0.00010 -0.00541 0.08079 0.07593 3.02394 D60 -1.24008 0.00003 -0.00121 0.08963 0.08907 -1.15101 D61 -1.11570 0.00080 -0.00242 0.10205 0.09962 -1.01608 D62 0.96102 0.00010 -0.00504 0.08899 0.08392 1.04494 D63 3.05612 0.00022 -0.00084 0.09783 0.09705 -3.13001 D64 -0.95019 -0.00061 0.00075 -0.00870 -0.00743 -0.95763 D65 1.26745 0.00093 -0.00021 0.00950 0.00972 1.27718 D66 -2.99742 -0.00001 -0.00022 -0.00078 -0.00045 -2.99787 D67 -2.97435 -0.00035 0.00102 0.00325 0.00431 -2.97004 D68 1.22618 0.00064 0.00189 0.01293 0.01474 1.24092 D69 -0.84434 0.00043 0.00140 0.01182 0.01326 -0.83108 D70 -3.11789 -0.00006 -0.00050 -0.00160 -0.00210 -3.11999 D71 0.97434 0.00050 -0.00446 -0.00311 -0.00736 0.96698 D72 -0.91859 -0.00055 0.00303 0.00003 0.00285 -0.91573 D73 -2.82066 -0.00235 -0.00112 -0.03382 -0.03511 -2.85576 D74 1.28285 -0.00182 -0.00406 -0.03541 -0.03943 1.24341 D75 -0.97502 -0.00190 -0.01047 -0.03822 -0.04856 -1.02358 D76 2.77311 0.00237 0.00106 0.03319 0.03442 2.80753 D77 -1.32433 0.00179 0.00377 0.03462 0.03835 -1.28597 D78 0.93139 0.00178 0.01036 0.03719 0.04742 0.97881 Item Value Threshold Converged? Maximum Force 0.018252 0.002500 NO RMS Force 0.002542 0.001667 NO Maximum Displacement 0.723805 0.010000 NO RMS Displacement 0.131558 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532291 0.000000 3 C 2.509506 1.547028 0.000000 4 C 2.905940 2.606574 1.542440 0.000000 5 C 2.386315 2.950201 2.584227 1.551258 0.000000 6 C 3.066278 3.853859 3.372137 2.551846 1.534410 7 O 1.393581 2.369670 3.722515 4.196628 3.571619 8 N 2.437585 1.449604 2.476891 3.224804 3.622761 9 O 3.072637 2.449848 1.432401 2.370038 3.172819 10 O 3.764494 3.238169 2.378535 1.416074 2.473248 11 O 1.416443 2.439544 2.878154 2.480266 1.418348 12 O 3.578647 4.747466 4.608693 3.787655 2.395388 13 P 4.755708 5.989276 5.871988 5.199691 3.923616 14 O 5.645372 7.022867 7.090789 6.371613 4.950805 15 O 4.396634 5.571244 5.588071 5.342016 4.278283 16 O 5.732625 6.715777 6.226236 5.405515 4.420492 17 H 1.102748 2.163157 2.777189 3.212554 2.630017 18 H 2.127422 1.113434 2.147130 3.491254 3.870365 19 H 3.445095 2.171066 1.100576 2.135861 3.468598 20 H 3.747880 3.468299 2.128184 1.103540 2.159464 21 H 3.266114 3.839318 3.467211 2.159830 1.097381 22 H 4.056314 4.619612 3.812223 2.774203 2.167011 23 H 2.885525 3.600865 3.173748 2.851124 2.195431 24 H 1.921065 3.209952 4.410496 4.633786 3.698984 25 H 3.334680 2.046149 2.745015 3.686447 4.396118 26 H 2.573932 2.024856 3.355974 4.075575 4.182555 27 H 3.339567 2.543272 1.962242 3.224874 3.984453 28 H 4.346884 4.069885 3.232053 1.951093 2.605272 29 H 5.277153 6.391105 6.363067 6.174443 5.193668 30 H 6.449790 7.418920 6.922670 6.210798 5.301236 6 7 8 9 10 6 C 0.000000 7 O 4.253842 0.000000 8 N 4.860234 2.720706 0.000000 9 O 3.295924 4.330461 3.707025 0.000000 10 O 3.749539 4.832232 3.230395 3.527220 0.000000 11 O 2.462590 2.268880 2.933271 3.639824 3.158290 12 O 1.442184 4.420253 5.632357 4.609607 4.805492 13 P 2.664626 5.454905 7.009691 5.568893 6.317172 14 O 3.932778 6.070063 7.901434 6.921949 7.357908 15 O 3.004049 5.037652 6.776782 5.019349 6.635125 16 O 2.983007 6.670784 7.798616 5.746475 6.514709 17 H 2.714132 2.061668 3.383320 2.789388 4.354687 18 H 4.498276 2.674259 2.156260 2.508782 4.222413 19 H 4.360927 4.505255 2.600294 2.081709 2.387842 20 H 2.549894 5.108849 4.238550 2.351279 2.071351 21 H 2.126025 4.256373 4.215068 4.174281 2.541944 22 H 1.095521 5.301889 5.590127 3.620247 3.862528 23 H 1.090473 4.091723 4.836909 2.710621 4.220044 24 H 4.214572 0.970435 3.567336 4.940143 5.303683 25 H 5.614095 3.627449 1.016869 3.933211 3.517735 26 H 5.363707 2.297979 1.016608 4.456433 4.124519 27 H 4.107936 4.405833 3.799124 0.969682 4.265211 28 H 3.797914 5.394166 4.046464 4.244977 0.968669 29 H 3.845923 5.884057 7.648577 5.641884 7.500324 30 H 3.811994 7.359963 8.576671 6.287070 7.373502 11 12 13 14 15 11 O 0.000000 12 O 2.803937 0.000000 13 P 4.248312 1.589696 0.000000 14 O 5.040113 2.585207 1.473950 0.000000 15 O 4.396913 2.481244 1.625286 2.630732 0.000000 16 O 5.174081 2.485006 1.624002 2.632682 2.576967 17 H 2.063856 3.231921 4.139310 5.148087 3.501558 18 H 3.350979 5.387284 6.439699 7.504616 5.746796 19 H 3.782036 5.631412 6.926362 8.150430 6.668464 20 H 3.362345 3.925010 5.162469 6.447550 5.322999 21 H 1.989897 2.577340 4.143327 4.971352 4.859601 22 H 3.389738 2.073982 3.006298 4.303185 3.551524 23 H 2.813735 2.086073 2.859970 4.238475 2.575580 24 H 2.355134 4.057946 4.974959 5.394640 4.665697 25 H 3.886058 6.511562 7.883177 8.841212 7.591309 26 H 3.187235 5.931470 7.241204 7.996113 6.955745 27 H 4.204212 5.329186 6.189226 7.516160 5.426892 28 H 3.464136 4.714748 6.226854 7.186226 6.774788 29 H 5.357034 3.364265 2.215777 2.993879 0.972908 30 H 6.020041 3.363195 2.218330 3.016278 2.779414 16 17 18 19 20 16 O 0.000000 17 H 5.084114 0.000000 18 H 7.175487 2.372166 0.000000 19 H 7.186294 3.820927 2.619588 0.000000 20 H 5.038466 3.785133 4.174524 2.584850 0.000000 21 H 4.562320 3.628641 4.842710 4.186892 2.664280 22 H 2.714914 3.716503 5.269794 4.658592 2.356893 23 H 3.210887 2.196055 3.993109 4.214311 2.792423 24 H 6.333709 2.356417 3.567859 5.276635 5.501333 25 H 8.573599 4.168801 2.434829 2.459436 4.594871 26 H 8.204525 3.557923 2.475900 3.579128 5.114779 27 H 6.454790 3.015346 2.173193 2.379576 3.298824 28 H 6.323069 4.900968 5.091094 3.324075 2.348312 29 H 2.793982 4.318373 6.465341 7.422386 6.055313 30 H 0.972762 5.696254 7.776521 7.879635 5.775054 21 22 23 24 25 21 H 0.000000 22 H 2.450823 0.000000 23 H 3.060437 1.772981 0.000000 24 H 4.251818 5.296111 4.150178 0.000000 25 H 4.983793 6.247750 5.531779 4.520682 0.000000 26 H 4.739864 6.207356 5.316302 3.133489 1.649547 27 H 5.020789 4.515882 3.388103 5.104654 3.891722 28 H 2.275879 3.745955 4.474868 5.728883 4.404331 29 H 5.774316 4.242251 3.341813 5.515843 8.429661 30 H 5.510645 3.528970 3.843621 7.017371 9.330761 26 27 28 29 30 26 H 0.000000 27 H 4.452018 0.000000 28 H 4.862798 5.064323 0.000000 29 H 7.825380 5.981394 7.640197 0.000000 30 H 8.971498 6.924117 7.216058 2.646520 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419208 1.324957 0.149056 2 6 0 2.743145 0.700073 0.601411 3 6 0 2.543264 -0.820198 0.806646 4 6 0 1.735972 -1.528471 -0.300489 5 6 0 0.575010 -0.665540 -0.860772 6 6 0 -0.716234 -0.865871 -0.056428 7 8 0 1.654454 2.664791 -0.153552 8 7 0 3.771450 0.971384 -0.383642 9 8 0 1.831882 -1.074349 2.023657 10 8 0 2.660614 -1.920697 -1.298719 11 8 0 0.921025 0.700626 -1.020703 12 8 0 -1.748129 -0.100906 -0.712108 13 15 0 -3.182180 0.143647 -0.071154 14 8 0 -4.112685 0.926343 -0.904265 15 8 0 -2.775550 0.802410 1.357915 16 8 0 -3.635920 -1.375245 0.281653 17 1 0 0.676752 1.230587 0.958937 18 1 0 2.956569 1.129063 1.606475 19 1 0 3.528322 -1.309881 0.840387 20 1 0 1.291702 -2.420675 0.173218 21 1 0 0.362959 -1.003696 -1.882990 22 1 0 -0.999838 -1.924005 -0.065754 23 1 0 -0.613811 -0.546100 0.981062 24 1 0 0.851516 3.011909 -0.573724 25 1 0 4.683276 0.671429 -0.048048 26 1 0 3.807329 1.971837 -0.560556 27 1 0 2.282184 -0.598882 2.738808 28 1 0 2.174715 -2.375894 -2.002294 29 1 0 -3.487378 0.806162 2.021116 30 1 0 -4.349460 -1.449729 0.938600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8502657 0.2599124 0.2389750 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1450.2709098895 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.96900763 A.U. after 13 cycles Convg = 0.4232D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003645858 RMS 0.001053991 Step number 5 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.87D-01 RLast= 8.48D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00234 0.00458 0.00698 0.00822 0.01204 Eigenvalues --- 0.01301 0.01313 0.01345 0.02449 0.02935 Eigenvalues --- 0.03408 0.04137 0.04430 0.04577 0.04654 Eigenvalues --- 0.04700 0.04932 0.05150 0.05289 0.05372 Eigenvalues --- 0.05387 0.05476 0.05557 0.05766 0.06191 Eigenvalues --- 0.06648 0.06915 0.07120 0.07478 0.08995 Eigenvalues --- 0.10574 0.11172 0.11541 0.13715 0.14015 Eigenvalues --- 0.14496 0.14693 0.14927 0.15999 0.16000 Eigenvalues --- 0.16001 0.16005 0.16008 0.16032 0.17091 Eigenvalues --- 0.17252 0.17659 0.18542 0.19875 0.20457 Eigenvalues --- 0.21537 0.21912 0.22112 0.24526 0.25339 Eigenvalues --- 0.26749 0.26939 0.27426 0.28215 0.34262 Eigenvalues --- 0.34363 0.34389 0.34408 0.34424 0.34479 Eigenvalues --- 0.34796 0.35479 0.37623 0.38125 0.41190 Eigenvalues --- 0.41350 0.41800 0.43915 0.44101 0.49608 Eigenvalues --- 0.51337 0.51377 0.51584 0.62922 0.77281 Eigenvalues --- 0.81626 0.93604 0.98643 1.022921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.677 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.76691 0.23309 Cosine: 0.677 > 0.500 Length: 1.475 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.05693892 RMS(Int)= 0.00092431 Iteration 2 RMS(Cart)= 0.00154481 RMS(Int)= 0.00007772 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00007772 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89561 0.00010 -0.00050 0.00210 0.00152 2.89713 R2 2.63349 0.00265 0.00085 0.00400 0.00485 2.63834 R3 2.67669 0.00047 0.00073 0.00259 0.00322 2.67991 R4 2.08389 -0.00017 -0.00019 -0.00005 -0.00024 2.08365 R5 2.92346 -0.00051 -0.00286 0.00313 0.00035 2.92381 R6 2.73935 0.00103 0.00224 -0.00037 0.00187 2.74123 R7 2.10409 -0.00090 -0.00092 -0.00072 -0.00165 2.10244 R8 2.91479 -0.00136 -0.00461 0.00358 -0.00092 2.91387 R9 2.70684 0.00000 0.00047 -0.00100 -0.00053 2.70632 R10 2.07979 -0.00038 -0.00022 -0.00038 -0.00060 2.07918 R11 2.93145 -0.00084 -0.00088 -0.00102 -0.00184 2.92961 R12 2.67599 0.00149 0.00175 -0.00083 0.00092 2.67691 R13 2.08539 -0.00062 -0.00040 -0.00070 -0.00109 2.08430 R14 2.89961 -0.00061 -0.00050 0.00049 -0.00000 2.89961 R15 2.68029 0.00035 0.00109 0.00066 0.00165 2.68194 R16 2.07375 -0.00012 -0.00021 0.00029 0.00008 2.07383 R17 2.72533 0.00038 -0.00576 0.01147 0.00570 2.73103 R18 2.07023 -0.00042 0.00026 -0.00135 -0.00109 2.06915 R19 2.06069 0.00100 0.00077 0.00055 0.00132 2.06202 R20 1.83386 0.00085 0.00013 0.00118 0.00130 1.83516 R21 1.92160 -0.00009 0.00037 -0.00085 -0.00048 1.92112 R22 1.92111 -0.00013 0.00002 0.00007 0.00009 1.92120 R23 1.83243 0.00017 0.00004 0.00026 0.00029 1.83272 R24 1.83052 0.00058 0.00008 0.00097 0.00105 1.83157 R25 3.00409 -0.00152 -0.00623 0.00964 0.00342 3.00751 R26 2.78536 -0.00305 -0.00007 -0.00208 -0.00215 2.78321 R27 3.07135 0.00365 -0.00978 0.02087 0.01108 3.08243 R28 3.06892 0.00352 -0.00973 0.02063 0.01090 3.07982 R29 1.83853 -0.00334 -0.00342 0.00234 -0.00108 1.83745 R30 1.83825 -0.00334 -0.00339 0.00230 -0.00110 1.83716 A1 1.88634 0.00208 0.00168 0.00297 0.00463 1.89097 A2 1.94759 -0.00060 -0.00003 0.00099 0.00103 1.94862 A3 1.90712 -0.00091 -0.00083 -0.00222 -0.00305 1.90407 A4 1.87950 -0.00067 0.00182 -0.00702 -0.00524 1.87425 A5 1.93415 -0.00055 -0.00204 0.00292 0.00089 1.93503 A6 1.90921 0.00067 -0.00059 0.00237 0.00179 1.91100 A7 1.90529 0.00065 -0.00281 -0.00079 -0.00333 1.90196 A8 1.91344 0.00107 0.00019 0.00153 0.00168 1.91512 A9 1.84936 -0.00080 0.00319 -0.00420 -0.00105 1.84831 A10 1.94521 -0.00208 -0.00479 0.00239 -0.00244 1.94277 A11 1.85838 0.00065 0.00263 0.00121 0.00374 1.86212 A12 1.98811 0.00058 0.00171 -0.00050 0.00126 1.98937 A13 2.00826 0.00004 -0.00856 -0.00219 -0.01036 1.99790 A14 1.92970 0.00024 0.00086 -0.00311 -0.00232 1.92738 A15 1.90251 -0.00050 0.00167 0.00083 0.00234 1.90485 A16 1.84257 -0.00082 -0.00056 -0.00454 -0.00526 1.83731 A17 1.86100 -0.00036 0.00209 -0.00141 0.00059 1.86159 A18 1.91720 0.00147 0.00478 0.01118 0.01606 1.93326 A19 1.97742 -0.00013 -0.00627 -0.00371 -0.00956 1.96786 A20 1.86651 -0.00015 -0.00195 0.00327 0.00119 1.86770 A21 1.84818 -0.00041 0.00182 -0.00146 0.00025 1.84843 A22 1.96942 -0.00030 -0.00061 -0.00247 -0.00306 1.96636 A23 1.87915 0.00027 0.00289 0.00336 0.00610 1.88525 A24 1.91934 0.00074 0.00436 0.00110 0.00553 1.92487 A25 1.94748 -0.00220 -0.00173 -0.00673 -0.00857 1.93891 A26 1.97573 0.00052 -0.00187 -0.00180 -0.00356 1.97218 A27 1.88561 0.00070 0.00176 0.00408 0.00582 1.89143 A28 1.97160 0.00059 0.00000 -0.00545 -0.00559 1.96601 A29 1.86028 0.00100 0.00163 0.00854 0.01024 1.87052 A30 1.81205 -0.00039 0.00074 0.00354 0.00426 1.81631 A31 1.86977 0.00162 0.00170 0.00393 0.00563 1.87540 A32 1.91717 -0.00052 0.00025 -0.00376 -0.00349 1.91368 A33 1.96212 -0.00049 -0.00250 0.00211 -0.00039 1.96173 A34 1.89993 -0.00009 0.00211 -0.00239 -0.00026 1.89966 A35 1.92220 -0.00078 -0.00016 -0.00304 -0.00321 1.91899 A36 1.89193 0.00027 -0.00126 0.00292 0.00167 1.89360 A37 1.87365 -0.00089 0.00024 -0.00613 -0.00589 1.86776 A38 1.93544 -0.00032 -0.00332 0.00674 0.00342 1.93886 A39 1.90443 0.00074 -0.00092 0.00602 0.00510 1.90953 A40 1.89239 0.00000 -0.00070 0.00263 0.00192 1.89431 A41 1.88492 -0.00127 -0.00077 -0.00577 -0.00654 1.87838 A42 1.89087 -0.00059 -0.00069 -0.00309 -0.00377 1.88710 A43 2.00120 0.00044 0.00091 0.00718 0.00818 2.00938 A44 2.14569 -0.00191 0.00486 -0.01488 -0.01001 2.13568 A45 2.00787 -0.00038 -0.00119 -0.00030 -0.00149 2.00637 A46 1.76316 0.00094 0.00186 0.00124 0.00310 1.76626 A47 1.76782 0.00067 0.00202 -0.00014 0.00188 1.76970 A48 2.02606 -0.00096 -0.00150 -0.00191 -0.00341 2.02265 A49 2.02980 -0.00093 -0.00153 -0.00176 -0.00328 2.02652 A50 1.83172 0.00114 0.00123 0.00363 0.00487 1.83659 A51 2.00191 -0.00104 0.00598 -0.01602 -0.01004 1.99187 A52 2.00785 -0.00126 0.00584 -0.01708 -0.01124 1.99661 D1 -3.04256 0.00056 -0.00835 0.01297 0.00461 -3.03796 D2 -0.90719 -0.00092 -0.01588 0.01640 0.00052 -0.90666 D3 1.24549 -0.00010 -0.01169 0.01409 0.00237 1.24786 D4 -0.97920 0.00068 -0.00508 0.00683 0.00169 -0.97752 D5 1.15617 -0.00080 -0.01261 0.01025 -0.00239 1.15378 D6 -2.97434 0.00003 -0.00841 0.00795 -0.00054 -2.97488 D7 1.13443 0.00052 -0.00639 0.00895 0.00255 1.13698 D8 -3.01338 -0.00097 -0.01392 0.01237 -0.00153 -3.01492 D9 -0.86070 -0.00014 -0.00973 0.01007 0.00032 -0.86039 D10 2.98337 -0.00022 0.01196 -0.03744 -0.02548 2.95789 D11 0.87697 -0.00029 0.00998 -0.03631 -0.02633 0.85064 D12 -1.21058 -0.00037 0.01077 -0.03656 -0.02579 -1.23637 D13 1.11913 -0.00181 -0.01183 -0.01246 -0.02425 1.09489 D14 -3.09660 -0.00004 -0.00864 -0.01263 -0.02127 -3.11786 D15 -0.99328 -0.00072 -0.01037 -0.01191 -0.02229 -1.01557 D16 0.76719 0.00082 0.02881 0.01220 0.04099 0.80818 D17 -1.31796 0.00167 0.03469 0.02197 0.05660 -1.26136 D18 2.85605 0.00001 0.02707 0.00954 0.03661 2.89266 D19 -1.34898 0.00038 0.03336 0.00928 0.04266 -1.30632 D20 2.84906 0.00123 0.03925 0.01905 0.05827 2.90733 D21 0.73988 -0.00042 0.03163 0.00662 0.03828 0.77817 D22 2.75647 0.00053 0.03250 0.00757 0.04008 2.79655 D23 0.67132 0.00139 0.03838 0.01734 0.05569 0.72701 D24 -1.43785 -0.00027 0.03077 0.00491 0.03571 -1.40215 D25 3.01302 -0.00014 0.00838 -0.03082 -0.02253 2.99049 D26 0.92971 -0.00042 0.01180 -0.04200 -0.03029 0.89942 D27 -1.15876 0.00004 0.00197 -0.02923 -0.02716 -1.18592 D28 3.04113 -0.00024 0.00539 -0.04041 -0.03493 3.00620 D29 0.94441 -0.00025 0.00304 -0.02623 -0.02319 0.92122 D30 -1.13889 -0.00053 0.00646 -0.03741 -0.03096 -1.16985 D31 -0.64378 -0.00066 -0.03685 -0.02091 -0.05784 -0.70162 D32 1.53715 -0.00124 -0.04303 -0.02415 -0.06724 1.46991 D33 -2.69954 -0.00066 -0.03806 -0.02205 -0.06019 -2.75973 D34 1.48900 -0.00092 -0.04131 -0.02952 -0.07085 1.41815 D35 -2.61326 -0.00150 -0.04749 -0.03276 -0.08025 -2.69351 D36 -0.56676 -0.00092 -0.04252 -0.03066 -0.07320 -0.63996 D37 -2.75544 0.00021 -0.03512 -0.01957 -0.05475 -2.81019 D38 -0.57452 -0.00037 -0.04129 -0.02281 -0.06415 -0.63866 D39 1.47198 0.00021 -0.03633 -0.02070 -0.05710 1.41488 D40 -0.90141 -0.00012 -0.00507 0.00309 -0.00178 -0.90320 D41 -3.08391 0.00021 0.00522 0.01062 0.01563 -3.06828 D42 1.19900 0.00037 0.00077 0.00936 0.01014 1.20914 D43 -1.54579 0.00067 0.02580 0.02708 0.05288 -1.49291 D44 0.70148 0.00001 0.02278 0.01219 0.03496 0.73644 D45 2.69797 0.00026 0.02373 0.01804 0.04179 2.73976 D46 2.61312 0.00119 0.03340 0.02745 0.06081 2.67393 D47 -1.42280 0.00054 0.03038 0.01256 0.04289 -1.37991 D48 0.57369 0.00079 0.03133 0.01841 0.04972 0.62341 D49 0.49186 0.00026 0.02625 0.02532 0.05159 0.54344 D50 2.73912 -0.00039 0.02323 0.01043 0.03367 2.77279 D51 -1.54757 -0.00014 0.02418 0.01628 0.04050 -1.50707 D52 3.13289 0.00044 -0.00292 0.03516 0.03207 -3.11822 D53 -0.96452 -0.00004 -0.01260 0.03116 0.01874 -0.94578 D54 1.13383 0.00062 -0.00619 0.03456 0.02835 1.16218 D55 -3.07081 -0.00075 -0.02538 -0.00122 -0.02651 -3.09732 D56 -1.00979 -0.00022 -0.02173 -0.00386 -0.02550 -1.03528 D57 1.09845 -0.00056 -0.02479 -0.00135 -0.02606 1.07239 D58 0.96292 -0.00007 -0.02136 0.01170 -0.00974 0.95318 D59 3.02394 0.00046 -0.01770 0.00906 -0.00873 3.01521 D60 -1.15101 0.00012 -0.02076 0.01156 -0.00929 -1.16030 D61 -1.01608 -0.00050 -0.02322 0.00518 -0.01804 -1.03412 D62 1.04494 0.00004 -0.01956 0.00254 -0.01702 1.02792 D63 -3.13001 -0.00031 -0.02262 0.00504 -0.01758 3.13559 D64 -0.95763 0.00082 0.00173 0.00216 0.00385 -0.95378 D65 1.27718 -0.00128 -0.00227 -0.01357 -0.01587 1.26130 D66 -2.99787 -0.00004 0.00010 -0.00396 -0.00392 -3.00179 D67 -2.97004 0.00037 -0.00100 0.01166 0.01065 -2.95939 D68 1.24092 0.00013 -0.00344 0.01521 0.01178 1.25271 D69 -0.83108 0.00032 -0.00309 0.01490 0.01180 -0.81928 D70 -3.11999 0.00007 0.00049 -0.00024 0.00025 -3.11975 D71 0.96698 0.00081 0.00172 0.00142 0.00313 0.97011 D72 -0.91573 -0.00083 -0.00067 -0.00272 -0.00338 -0.91911 D73 -2.85576 -0.00255 0.00818 -0.04852 -0.04034 -2.89610 D74 1.24341 -0.00220 0.00919 -0.04795 -0.03876 1.20466 D75 -1.02358 -0.00121 0.01132 -0.04727 -0.03595 -1.05952 D76 2.80753 0.00263 -0.00802 0.04802 0.03999 2.84752 D77 -1.28597 0.00210 -0.00894 0.04649 0.03755 -1.24842 D78 0.97881 0.00109 -0.01105 0.04573 0.03468 1.01348 Item Value Threshold Converged? Maximum Force 0.003646 0.002500 NO RMS Force 0.001054 0.001667 YES Maximum Displacement 0.312797 0.010000 NO RMS Displacement 0.057023 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533098 0.000000 3 C 2.507343 1.547216 0.000000 4 C 2.909723 2.597697 1.541955 0.000000 5 C 2.394726 2.948427 2.574850 1.550282 0.000000 6 C 3.061033 3.827527 3.322348 2.543581 1.534408 7 O 1.396149 2.376332 3.725930 4.193346 3.576736 8 N 2.440497 1.450594 2.475797 3.188365 3.609291 9 O 3.032838 2.447817 1.432121 2.364693 3.113774 10 O 3.728559 3.190563 2.379563 1.416559 2.470306 11 O 1.418145 2.442461 2.876082 2.477247 1.419223 12 O 3.560924 4.720608 4.564703 3.789005 2.402743 13 P 4.723161 5.938836 5.798392 5.189670 3.927206 14 O 5.613683 6.981292 7.029446 6.370589 4.960247 15 O 4.350141 5.492481 5.483629 5.314709 4.276831 16 O 5.712608 6.671970 6.155214 5.400211 4.426334 17 H 1.102620 2.161516 2.773051 3.235957 2.651315 18 H 2.126683 1.112563 2.149533 3.492536 3.873375 19 H 3.448813 2.172725 1.100256 2.135656 3.470076 20 H 3.772271 3.472268 2.127542 1.102962 2.162784 21 H 3.274793 3.844970 3.470609 2.163355 1.097423 22 H 4.055710 4.599781 3.771502 2.772533 2.164033 23 H 2.880579 3.558447 3.094931 2.829360 2.195690 24 H 1.919845 3.211683 4.405651 4.620843 3.692558 25 H 3.337038 2.049135 2.758455 3.664425 4.392714 26 H 2.568618 2.029265 3.355920 4.032081 4.155208 27 H 3.284888 2.535976 1.957694 3.217816 3.925333 28 H 4.299732 4.017100 3.231648 1.949402 2.591149 29 H 5.233910 6.316129 6.266587 6.159758 5.200530 30 H 6.436238 7.381123 6.858965 6.216298 5.315336 6 7 8 9 10 6 C 0.000000 7 O 4.259014 0.000000 8 N 4.833247 2.729887 0.000000 9 O 3.171340 4.306290 3.712518 0.000000 10 O 3.756658 4.774197 3.134505 3.544356 0.000000 11 O 2.458744 2.267964 2.936938 3.584729 3.129389 12 O 1.445201 4.414432 5.618944 4.473442 4.825718 13 P 2.661574 5.442291 6.981528 5.389105 6.332699 14 O 3.930886 6.055421 7.890538 6.748105 7.385398 15 O 3.005866 5.019108 6.720534 4.812948 6.617710 16 O 2.982907 6.668652 7.769141 5.575283 6.548176 17 H 2.718877 2.064412 3.384332 2.737156 4.345664 18 H 4.474826 2.680905 2.157308 2.529971 4.183456 19 H 4.312703 4.516196 2.614571 2.092595 2.411311 20 H 2.559351 5.127504 4.204272 2.370165 2.075237 21 H 2.133798 4.258357 4.210593 4.124649 2.558530 22 H 1.094946 5.307518 5.562405 3.515951 3.890565 23 H 1.091171 4.106121 4.796592 2.547688 4.204132 24 H 4.223416 0.971125 3.566703 4.901776 5.235214 25 H 5.590563 3.629455 1.016614 3.967791 3.443148 26 H 5.333790 2.299018 1.016656 4.463622 4.010268 27 H 3.977277 4.370542 3.815481 0.969836 4.278377 28 H 3.818479 5.317003 3.938294 4.259962 0.969225 29 H 3.859403 5.862771 7.593320 5.449072 7.495515 30 H 3.824041 7.363274 8.551691 6.127347 7.414920 11 12 13 14 15 11 O 0.000000 12 O 2.801139 0.000000 13 P 4.242872 1.591504 0.000000 14 O 5.040991 2.584584 1.472812 0.000000 15 O 4.384196 2.490365 1.631150 2.632062 0.000000 16 O 5.173566 2.492809 1.629772 2.634044 2.591022 17 H 2.066506 3.203507 4.086026 5.086422 3.434294 18 H 3.352401 5.353239 6.374031 7.442010 5.649150 19 H 3.797252 5.597018 6.854809 8.097861 6.553607 20 H 3.368326 3.939269 5.168820 6.457780 5.324882 21 H 1.993900 2.602802 4.171318 5.008713 4.880114 22 H 3.384701 2.075973 3.006036 4.301453 3.560674 23 H 2.812792 2.086958 2.846471 4.226948 2.565115 24 H 2.337397 4.055150 4.980593 5.394095 4.685304 25 H 3.895205 6.500373 7.850909 8.826473 7.523001 26 H 3.170848 5.909288 7.211640 7.979740 6.908316 27 H 4.144224 5.175540 5.977350 7.307140 5.173039 28 H 3.414308 4.746732 6.266622 7.234256 6.785160 29 H 5.346543 3.373033 2.214190 2.973045 0.972337 30 H 6.024430 3.371160 2.215905 2.995152 2.799566 16 17 18 19 20 16 O 0.000000 17 H 5.054237 0.000000 18 H 7.120573 2.368609 0.000000 19 H 7.109883 3.813338 2.608839 0.000000 20 H 5.045247 3.839691 4.196202 2.559948 0.000000 21 H 4.588972 3.645901 4.850254 4.209072 2.655413 22 H 2.716614 3.730013 5.255499 4.614277 2.367305 23 H 3.198661 2.207346 3.954119 4.126329 2.798907 24 H 6.346844 2.365068 3.576903 5.280399 5.513076 25 H 8.541400 4.168835 2.431698 2.488558 4.569491 26 H 8.175508 3.556492 2.492462 3.595830 5.080084 27 H 6.254426 2.932134 2.185943 2.390969 3.313847 28 H 6.390933 4.888882 5.049909 3.346935 2.360810 29 H 2.816040 4.258494 6.369638 7.310151 6.075071 30 H 0.972181 5.674475 7.727446 7.805453 5.798539 21 22 23 24 25 21 H 0.000000 22 H 2.450136 0.000000 23 H 3.066708 1.774147 0.000000 24 H 4.235418 5.301436 4.181653 0.000000 25 H 4.991880 6.226087 5.487993 4.515847 0.000000 26 H 4.713085 6.175689 5.284840 3.122406 1.650523 27 H 4.972387 4.406576 3.214582 5.056674 3.941021 28 H 2.272429 3.796080 4.477807 5.636628 4.319743 29 H 5.800830 4.268172 3.347421 5.531831 8.361447 30 H 5.541237 3.547104 3.848246 7.038020 9.301909 26 27 28 29 30 26 H 0.000000 27 H 4.474148 0.000000 28 H 4.725158 5.075714 0.000000 29 H 7.778371 5.732981 7.666930 0.000000 30 H 8.948526 6.728650 7.293426 2.678175 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410271 1.323839 0.141125 2 6 0 2.711820 0.686587 0.641393 3 6 0 2.480670 -0.828315 0.854740 4 6 0 1.746384 -1.531870 -0.304337 5 6 0 0.593481 -0.677045 -0.890393 6 6 0 -0.702812 -0.878276 -0.094440 7 8 0 1.668208 2.658785 -0.176081 8 7 0 3.774730 0.928080 -0.315754 9 8 0 1.663705 -1.051598 2.009593 10 8 0 2.724810 -1.866042 -1.272661 11 8 0 0.937589 0.691980 -1.037204 12 8 0 -1.733491 -0.097585 -0.740061 13 15 0 -3.158834 0.147189 -0.075706 14 8 0 -4.094984 0.942320 -0.888458 15 8 0 -2.732508 0.796161 1.358773 16 8 0 -3.621525 -1.377934 0.264993 17 1 0 0.644894 1.248674 0.931264 18 1 0 2.899689 1.125793 1.646182 19 1 0 3.453907 -1.330089 0.962421 20 1 0 1.307230 -2.446998 0.127184 21 1 0 0.399483 -1.014819 -1.916361 22 1 0 -0.990604 -1.934403 -0.120480 23 1 0 -0.602256 -0.572509 0.948177 24 1 0 0.887062 2.995604 -0.644533 25 1 0 4.675450 0.640149 0.057479 26 1 0 3.816460 1.920827 -0.530930 27 1 0 2.060771 -0.565091 2.748668 28 1 0 2.276818 -2.291091 -2.019678 29 1 0 -3.452290 0.824292 2.011889 30 1 0 -4.350517 -1.442950 0.904899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8569704 0.2628709 0.2421988 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1454.0976683038 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.97040928 A.U. after 12 cycles Convg = 0.4479D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003233470 RMS 0.000627228 Step number 6 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 3.20D-01 DXMaxT set to 9.59D-01 Eigenvalues --- 0.00234 0.00451 0.00622 0.00709 0.01189 Eigenvalues --- 0.01229 0.01313 0.01344 0.02393 0.02981 Eigenvalues --- 0.03168 0.03483 0.04130 0.04579 0.04643 Eigenvalues --- 0.04744 0.04893 0.05153 0.05288 0.05353 Eigenvalues --- 0.05439 0.05476 0.05617 0.05731 0.06191 Eigenvalues --- 0.06605 0.07046 0.07370 0.07553 0.09077 Eigenvalues --- 0.10393 0.11061 0.11561 0.13787 0.14098 Eigenvalues --- 0.14508 0.14727 0.14936 0.15953 0.16000 Eigenvalues --- 0.16001 0.16007 0.16027 0.16212 0.16980 Eigenvalues --- 0.17108 0.17507 0.18573 0.19497 0.20628 Eigenvalues --- 0.21526 0.21937 0.22217 0.24811 0.25440 Eigenvalues --- 0.26706 0.26901 0.27426 0.28100 0.34263 Eigenvalues --- 0.34356 0.34390 0.34401 0.34412 0.34488 Eigenvalues --- 0.34849 0.35491 0.37622 0.38193 0.41182 Eigenvalues --- 0.41206 0.41739 0.43916 0.44098 0.50734 Eigenvalues --- 0.51332 0.51404 0.51593 0.63998 0.77281 Eigenvalues --- 0.80850 0.92957 0.98643 1.020121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.852 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.81903 -0.81903 Cosine: 0.852 > 0.500 Length: 1.175 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.06425218 RMS(Int)= 0.00120432 Iteration 2 RMS(Cart)= 0.00204185 RMS(Int)= 0.00018486 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00018485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018485 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89713 -0.00012 0.00125 -0.00103 0.00036 2.89749 R2 2.63834 0.00094 0.00397 0.00109 0.00507 2.64341 R3 2.67991 -0.00013 0.00263 -0.00055 0.00232 2.68222 R4 2.08365 -0.00042 -0.00020 -0.00173 -0.00192 2.08173 R5 2.92381 -0.00062 0.00029 -0.00308 -0.00295 2.92087 R6 2.74123 -0.00017 0.00153 -0.00186 -0.00033 2.74090 R7 2.10244 -0.00024 -0.00135 0.00017 -0.00118 2.10126 R8 2.91387 -0.00088 -0.00075 -0.00414 -0.00513 2.90874 R9 2.70632 -0.00003 -0.00043 -0.00015 -0.00059 2.70573 R10 2.07918 -0.00019 -0.00050 -0.00032 -0.00081 2.07837 R11 2.92961 -0.00004 -0.00151 0.00016 -0.00146 2.92815 R12 2.67691 0.00072 0.00075 0.00109 0.00184 2.67875 R13 2.08430 -0.00019 -0.00089 -0.00001 -0.00090 2.08339 R14 2.89961 -0.00049 -0.00000 -0.00215 -0.00216 2.89745 R15 2.68194 0.00038 0.00135 0.00112 0.00265 2.68459 R16 2.07383 -0.00022 0.00006 -0.00084 -0.00077 2.07306 R17 2.73103 -0.00013 0.00467 0.00236 0.00703 2.73806 R18 2.06915 -0.00003 -0.00089 0.00044 -0.00045 2.06870 R19 2.06202 -0.00013 0.00108 -0.00192 -0.00084 2.06118 R20 1.83516 0.00029 0.00107 0.00018 0.00125 1.83641 R21 1.92112 -0.00008 -0.00039 -0.00044 -0.00083 1.92029 R22 1.92120 -0.00023 0.00007 -0.00077 -0.00070 1.92050 R23 1.83272 0.00029 0.00024 0.00067 0.00090 1.83363 R24 1.83157 0.00012 0.00086 -0.00016 0.00070 1.83227 R25 3.00751 -0.00323 0.00280 -0.00284 -0.00005 3.00746 R26 2.78321 -0.00116 -0.00176 -0.00020 -0.00196 2.78125 R27 3.08243 -0.00011 0.00908 0.00276 0.01183 3.09426 R28 3.07982 -0.00019 0.00893 0.00263 0.01156 3.09138 R29 1.83745 -0.00251 -0.00088 -0.00222 -0.00310 1.83435 R30 1.83716 -0.00246 -0.00090 -0.00209 -0.00299 1.83417 A1 1.89097 0.00073 0.00379 0.00026 0.00419 1.89516 A2 1.94862 -0.00032 0.00085 0.00168 0.00222 1.95084 A3 1.90407 0.00003 -0.00250 0.00435 0.00188 1.90595 A4 1.87425 -0.00011 -0.00429 -0.00013 -0.00428 1.86997 A5 1.93503 -0.00055 0.00073 -0.00581 -0.00513 1.92990 A6 1.91100 0.00022 0.00147 -0.00055 0.00094 1.91195 A7 1.90196 0.00052 -0.00272 0.00093 -0.00235 1.89961 A8 1.91512 0.00026 0.00138 -0.00108 0.00043 1.91556 A9 1.84831 -0.00013 -0.00086 0.00532 0.00463 1.85294 A10 1.94277 -0.00093 -0.00200 -0.00480 -0.00665 1.93612 A11 1.86212 0.00014 0.00306 0.00044 0.00367 1.86578 A12 1.98937 0.00020 0.00103 -0.00025 0.00067 1.99004 A13 1.99790 -0.00021 -0.00849 -0.00306 -0.01257 1.98533 A14 1.92738 0.00030 -0.00190 0.00700 0.00525 1.93263 A15 1.90485 -0.00020 0.00191 -0.00357 -0.00139 1.90346 A16 1.83731 0.00018 -0.00431 0.00885 0.00480 1.84210 A17 1.86159 -0.00000 0.00048 0.00045 0.00123 1.86281 A18 1.93326 -0.00007 0.01315 -0.01008 0.00290 1.93616 A19 1.96786 0.00013 -0.00783 -0.00396 -0.01282 1.95505 A20 1.86770 -0.00041 0.00097 -0.00509 -0.00385 1.86385 A21 1.84843 -0.00005 0.00020 0.00354 0.00408 1.85251 A22 1.96636 0.00015 -0.00251 0.00204 -0.00036 1.96600 A23 1.88525 -0.00003 0.00499 0.00272 0.00803 1.89328 A24 1.92487 0.00021 0.00453 0.00088 0.00521 1.93008 A25 1.93891 -0.00031 -0.00702 0.00636 -0.00058 1.93833 A26 1.97218 -0.00023 -0.00291 -0.00097 -0.00440 1.96778 A27 1.89143 0.00030 0.00476 -0.00057 0.00434 1.89577 A28 1.96601 0.00065 -0.00458 0.00696 0.00248 1.96849 A29 1.87052 -0.00011 0.00838 -0.00614 0.00216 1.87267 A30 1.81631 -0.00030 0.00349 -0.00728 -0.00365 1.81266 A31 1.87540 -0.00004 0.00461 -0.00481 -0.00020 1.87521 A32 1.91368 0.00036 -0.00286 0.00553 0.00268 1.91636 A33 1.96173 -0.00056 -0.00032 -0.00635 -0.00667 1.95506 A34 1.89966 -0.00001 -0.00022 0.00041 0.00019 1.89986 A35 1.91899 0.00024 -0.00263 0.00452 0.00189 1.92088 A36 1.89360 0.00003 0.00137 0.00088 0.00225 1.89585 A37 1.86776 -0.00052 -0.00482 -0.00411 -0.00893 1.85883 A38 1.93886 -0.00040 0.00280 -0.00304 -0.00025 1.93861 A39 1.90953 -0.00031 0.00418 -0.00630 -0.00213 1.90740 A40 1.89431 0.00029 0.00158 0.00077 0.00232 1.89664 A41 1.87838 0.00022 -0.00536 0.00539 0.00003 1.87841 A42 1.88710 0.00010 -0.00309 0.00253 -0.00056 1.88654 A43 2.00938 0.00017 0.00670 -0.00134 0.00491 2.01429 A44 2.13568 -0.00041 -0.00820 -0.00072 -0.00892 2.12676 A45 2.00637 0.00057 -0.00122 0.00829 0.00707 2.01345 A46 1.76626 0.00019 0.00254 -0.00247 0.00006 1.76632 A47 1.76970 0.00023 0.00154 -0.00137 0.00016 1.76987 A48 2.02265 -0.00058 -0.00279 -0.00207 -0.00487 2.01779 A49 2.02652 -0.00048 -0.00269 -0.00092 -0.00362 2.02291 A50 1.83659 0.00022 0.00399 -0.00200 0.00198 1.83856 A51 1.99187 -0.00078 -0.00822 -0.00744 -0.01566 1.97621 A52 1.99661 -0.00084 -0.00920 -0.00765 -0.01685 1.97976 D1 -3.03796 0.00011 0.00377 0.00164 0.00546 -3.03249 D2 -0.90666 -0.00055 0.00043 -0.00438 -0.00396 -0.91063 D3 1.24786 -0.00023 0.00194 -0.00201 -0.00003 1.24784 D4 -0.97752 0.00024 0.00138 0.00263 0.00415 -0.97336 D5 1.15378 -0.00042 -0.00196 -0.00339 -0.00527 1.14851 D6 -2.97488 -0.00010 -0.00044 -0.00102 -0.00134 -2.97621 D7 1.13698 0.00032 0.00209 0.00595 0.00805 1.14503 D8 -3.01492 -0.00034 -0.00126 -0.00006 -0.00138 -3.01629 D9 -0.86039 -0.00002 0.00026 0.00231 0.00256 -0.85783 D10 2.95789 -0.00027 -0.02087 -0.02186 -0.04283 2.91505 D11 0.85064 -0.00023 -0.02157 -0.02393 -0.04538 0.80526 D12 -1.23637 -0.00010 -0.02112 -0.01984 -0.04098 -1.27735 D13 1.09489 -0.00059 -0.01986 -0.00769 -0.02766 1.06723 D14 -3.11786 0.00004 -0.01742 -0.00649 -0.02395 3.14137 D15 -1.01557 -0.00057 -0.01826 -0.01388 -0.03212 -1.04769 D16 0.80818 0.00034 0.03357 0.00926 0.04272 0.85089 D17 -1.26136 0.00003 0.04635 -0.00513 0.04125 -1.22011 D18 2.89266 0.00005 0.02998 0.00527 0.03516 2.92782 D19 -1.30632 0.00027 0.03494 0.01305 0.04792 -1.25839 D20 2.90733 -0.00004 0.04773 -0.00134 0.04645 2.95378 D21 0.77817 -0.00002 0.03136 0.00906 0.04037 0.81854 D22 2.79655 0.00051 0.03283 0.01611 0.04884 2.84539 D23 0.72701 0.00021 0.04561 0.00173 0.04737 0.77438 D24 -1.40215 0.00023 0.02924 0.01213 0.04128 -1.36087 D25 2.99049 -0.00021 -0.01845 -0.02078 -0.03899 2.95150 D26 0.89942 -0.00012 -0.02481 -0.01576 -0.04034 0.85909 D27 -1.18592 0.00001 -0.02225 -0.02345 -0.04592 -1.23184 D28 3.00620 0.00010 -0.02861 -0.01842 -0.04727 2.95893 D29 0.92122 -0.00036 -0.01900 -0.02664 -0.04563 0.87559 D30 -1.16985 -0.00027 -0.02535 -0.02162 -0.04698 -1.21683 D31 -0.70162 -0.00049 -0.04738 -0.01756 -0.06482 -0.76644 D32 1.46991 -0.00051 -0.05507 -0.02124 -0.07625 1.39365 D33 -2.75973 -0.00049 -0.04930 -0.02092 -0.07009 -2.82982 D34 1.41815 -0.00011 -0.05803 -0.00444 -0.06245 1.35570 D35 -2.69351 -0.00013 -0.06573 -0.00811 -0.07388 -2.76739 D36 -0.63996 -0.00011 -0.05995 -0.00780 -0.06772 -0.70768 D37 -2.81019 -0.00010 -0.04484 -0.01148 -0.05623 -2.86642 D38 -0.63866 -0.00012 -0.05254 -0.01516 -0.06766 -0.70632 D39 1.41488 -0.00010 -0.04676 -0.01485 -0.06150 1.35338 D40 -0.90320 0.00011 -0.00146 0.00813 0.00622 -0.89697 D41 -3.06828 0.00007 0.01280 0.00217 0.01541 -3.05287 D42 1.20914 0.00001 0.00830 0.00163 0.00994 1.21908 D43 -1.49291 -0.00010 0.04331 0.00166 0.04496 -1.44795 D44 0.73644 0.00033 0.02863 0.01563 0.04427 0.78071 D45 2.73976 0.00002 0.03423 0.00583 0.04002 2.77978 D46 2.67393 0.00023 0.04981 0.00977 0.05963 2.73356 D47 -1.37991 0.00066 0.03513 0.02375 0.05894 -1.32097 D48 0.62341 0.00035 0.04072 0.01394 0.05469 0.67810 D49 0.54344 -0.00011 0.04225 0.00545 0.04761 0.59105 D50 2.77279 0.00032 0.02758 0.01942 0.04692 2.81971 D51 -1.50707 0.00001 0.03317 0.00962 0.04267 -1.46440 D52 -3.11822 0.00020 0.02627 0.02895 0.05566 -3.06256 D53 -0.94578 0.00017 0.01535 0.02162 0.03654 -0.90924 D54 1.16218 0.00038 0.02322 0.02711 0.05032 1.21250 D55 -3.09732 -0.00025 -0.02171 -0.02692 -0.04879 3.13708 D56 -1.03528 -0.00008 -0.02088 -0.02617 -0.04720 -1.08249 D57 1.07239 -0.00017 -0.02134 -0.02541 -0.04691 1.02548 D58 0.95318 -0.00021 -0.00798 -0.03655 -0.04436 0.90881 D59 3.01521 -0.00004 -0.00715 -0.03579 -0.04278 2.97243 D60 -1.16030 -0.00013 -0.00761 -0.03504 -0.04249 -1.20279 D61 -1.03412 -0.00012 -0.01477 -0.02778 -0.04255 -1.07667 D62 1.02792 0.00005 -0.01394 -0.02702 -0.04097 0.98695 D63 3.13559 -0.00004 -0.01440 -0.02627 -0.04068 3.09492 D64 -0.95378 0.00009 0.00315 -0.00273 0.00058 -0.95320 D65 1.26130 0.00001 -0.01300 0.01106 -0.00182 1.25948 D66 -3.00179 0.00002 -0.00321 0.00286 -0.00021 -3.00201 D67 -2.95939 0.00061 0.00872 0.02227 0.03099 -2.92840 D68 1.25271 0.00021 0.00965 0.01816 0.02782 1.28052 D69 -0.81928 0.00004 0.00967 0.01419 0.02385 -0.79543 D70 -3.11975 -0.00004 0.00020 -0.00038 -0.00018 -3.11993 D71 0.97011 0.00022 0.00256 -0.00083 0.00174 0.97185 D72 -0.91911 -0.00013 -0.00277 0.00235 -0.00041 -0.91952 D73 -2.89610 -0.00189 -0.03304 -0.05039 -0.08344 -2.97954 D74 1.20466 -0.00240 -0.03174 -0.05778 -0.08952 1.11514 D75 -1.05952 -0.00151 -0.02944 -0.05325 -0.08269 -1.14221 D76 2.84752 0.00181 0.03275 0.04859 0.08135 2.92887 D77 -1.24842 0.00242 0.03076 0.05749 0.08824 -1.16018 D78 1.01348 0.00147 0.02840 0.05227 0.08067 1.09415 Item Value Threshold Converged? Maximum Force 0.003233 0.002500 NO RMS Force 0.000627 0.001667 YES Maximum Displacement 0.292418 0.010000 NO RMS Displacement 0.064588 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533287 0.000000 3 C 2.504125 1.545656 0.000000 4 C 2.911075 2.583552 1.539238 0.000000 5 C 2.400680 2.942613 2.560933 1.549508 0.000000 6 C 3.068300 3.810397 3.279019 2.541498 1.533267 7 O 1.398830 2.382190 3.727683 4.186341 3.580987 8 N 2.440885 1.450421 2.468720 3.138395 3.587980 9 O 3.009041 2.450706 1.431811 2.366557 3.064240 10 O 3.679353 3.126968 2.374712 1.417533 2.470152 11 O 1.419372 2.445451 2.873367 2.474132 1.420625 12 O 3.526583 4.678350 4.510802 3.790985 2.404585 13 P 4.664039 5.864177 5.710308 5.179556 3.922497 14 O 5.548052 6.908760 6.950989 6.373054 4.968082 15 O 4.272374 5.377078 5.346382 5.268194 4.254714 16 O 5.680599 6.621811 6.088318 5.409945 4.431022 17 H 1.101602 2.162314 2.774867 3.264484 2.672345 18 H 2.129962 1.111939 2.150533 3.489782 3.874674 19 H 3.448846 2.170011 1.099827 2.133915 3.467385 20 H 3.799217 3.473818 2.127973 1.102484 2.167777 21 H 3.276848 3.843388 3.467910 2.165615 1.097015 22 H 4.073853 4.603343 3.759121 2.794663 2.164806 23 H 2.903402 3.530936 3.015053 2.800215 2.189626 24 H 1.916612 3.209423 4.395550 4.597723 3.678654 25 H 3.334145 2.048480 2.771343 3.638234 4.387786 26 H 2.550321 2.027378 3.345953 3.967939 4.109580 27 H 3.248234 2.538114 1.957785 3.218348 3.875172 28 H 4.228850 3.941659 3.226236 1.950157 2.575873 29 H 5.157820 6.210364 6.153427 6.142210 5.195300 30 H 6.422678 7.354109 6.820328 6.252343 5.336981 6 7 8 9 10 6 C 0.000000 7 O 4.277119 0.000000 8 N 4.808166 2.738426 0.000000 9 O 3.074065 4.296069 3.714986 0.000000 10 O 3.767993 4.698605 3.010024 3.559469 0.000000 11 O 2.460953 2.267534 2.937432 3.544455 3.094185 12 O 1.448919 4.391564 5.585886 4.350061 4.845144 13 P 2.658219 5.399287 6.925367 5.219497 6.346319 14 O 3.933912 5.998178 7.846127 6.580585 7.415548 15 O 3.002903 4.972073 6.626459 4.597667 6.576850 16 O 2.978932 6.649503 7.728182 5.430823 6.598524 17 H 2.742775 2.062366 3.384629 2.713635 4.331264 18 H 4.466885 2.690321 2.157117 2.555879 4.127394 19 H 4.269157 4.521924 2.619577 2.094031 2.430655 20 H 2.580261 5.146479 4.155506 2.403062 2.079389 21 H 2.134131 4.254516 4.193411 4.082321 2.579636 22 H 1.094707 5.328410 5.546227 3.464479 3.937718 23 H 1.090727 4.152616 4.764170 2.402633 4.180018 24 H 4.242297 0.971786 3.556629 4.880408 5.140470 25 H 5.573406 3.623025 1.016174 3.995976 3.353684 26 H 5.296866 2.289326 1.016286 4.465643 3.860126 27 H 3.874307 4.351823 3.833434 0.970314 4.288474 28 H 3.841862 5.207392 3.789946 4.279366 0.969597 29 H 3.880316 5.801000 7.503376 5.268868 7.481218 30 H 3.844976 7.357545 8.529816 6.020476 7.485902 11 12 13 14 15 11 O 0.000000 12 O 2.782006 0.000000 13 P 4.214733 1.591479 0.000000 14 O 5.018695 2.589498 1.471774 0.000000 15 O 4.346286 2.495294 1.637413 2.632606 0.000000 16 O 5.160089 2.497731 1.635889 2.635506 2.602820 17 H 2.067463 3.159443 4.005101 4.986143 3.333734 18 H 3.356931 5.308496 6.287736 7.348341 5.518360 19 H 3.810048 5.552371 6.768502 8.027300 6.403254 20 H 3.376779 3.968196 5.194508 6.492229 5.324116 21 H 1.992022 2.625949 4.196521 5.054308 4.886447 22 H 3.385169 2.079154 3.013678 4.309018 3.577455 23 H 2.827873 2.091200 2.833612 4.220594 2.552711 24 H 2.310408 4.034855 4.959121 5.354219 4.690340 25 H 3.903750 6.473269 7.792980 8.779142 7.414077 26 H 3.138444 5.854652 7.140306 7.913136 6.815290 27 H 4.099190 5.030713 5.769119 7.094195 4.904628 28 H 3.344531 4.779312 6.309752 7.291615 6.777507 29 H 5.309599 3.377553 2.208416 2.927763 0.970695 30 H 6.022765 3.376753 2.209296 2.950561 2.832593 16 17 18 19 20 16 O 0.000000 17 H 5.013962 0.000000 18 H 7.063961 2.373249 0.000000 19 H 7.040048 3.809491 2.591516 0.000000 20 H 5.087322 3.907739 4.217882 2.534855 0.000000 21 H 4.617015 3.659379 4.853016 4.225342 2.646140 22 H 2.725377 3.771980 5.273146 4.598495 2.413345 23 H 3.175467 2.259899 3.939031 4.032711 2.796062 24 H 6.341478 2.372312 3.590738 5.274985 5.520165 25 H 8.504038 4.165637 2.417176 2.515523 4.537973 26 H 8.120776 3.543615 2.507621 3.602761 5.024721 27 H 6.075827 2.878411 2.209749 2.396698 3.343456 28 H 6.483629 4.864321 4.986946 3.369335 2.384078 29 H 2.851739 4.165400 6.245743 7.180453 6.115198 30 H 0.970598 5.656534 7.696647 7.760570 5.875781 21 22 23 24 25 21 H 0.000000 22 H 2.437724 0.000000 23 H 3.062798 1.775029 0.000000 24 H 4.203831 5.313556 4.247830 0.000000 25 H 4.995651 6.225321 5.451892 4.496548 0.000000 26 H 4.661851 6.143871 5.258753 3.090297 1.651243 27 H 4.930352 4.349773 3.066096 5.030029 3.984948 28 H 2.269731 3.863540 4.471869 5.500504 4.211213 29 H 5.819873 4.321531 3.365840 5.516678 8.257620 30 H 5.576483 3.586942 3.862488 7.045257 9.284291 26 27 28 29 30 26 H 0.000000 27 H 4.497412 0.000000 28 H 4.533864 5.088780 0.000000 29 H 7.683582 5.489253 7.689962 0.000000 30 H 8.912291 6.582769 7.405317 2.741842 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384130 1.320458 0.137400 2 6 0 2.664692 0.678016 0.683659 3 6 0 2.414002 -0.832309 0.896085 4 6 0 1.767536 -1.529690 -0.314286 5 6 0 0.611539 -0.692751 -0.917759 6 6 0 -0.693815 -0.919254 -0.145972 7 8 0 1.657566 2.653285 -0.187456 8 7 0 3.757284 0.896340 -0.244942 9 8 0 1.514317 -1.047984 1.988849 10 8 0 2.806027 -1.777973 -1.246645 11 8 0 0.940574 0.682846 -1.050593 12 8 0 -1.714048 -0.100011 -0.768330 13 15 0 -3.125894 0.151507 -0.078230 14 8 0 -4.065105 0.982382 -0.848715 15 8 0 -2.667616 0.759924 1.371229 16 8 0 -3.612917 -1.379587 0.229487 17 1 0 0.594600 1.262831 0.903460 18 1 0 2.829599 1.122917 1.689281 19 1 0 3.376122 -1.334514 1.074221 20 1 0 1.351682 -2.477919 0.064391 21 1 0 0.441685 -1.023145 -1.949956 22 1 0 -0.990535 -1.970402 -0.219653 23 1 0 -0.595984 -0.658009 0.908479 24 1 0 0.905306 2.968584 -0.715716 25 1 0 4.647785 0.639354 0.171683 26 1 0 3.789298 1.879470 -0.500415 27 1 0 1.852777 -0.551177 2.750516 28 1 0 2.408252 -2.152180 -2.047808 29 1 0 -3.402281 0.846198 1.999778 30 1 0 -4.379787 -1.428875 0.822398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8652998 0.2668816 0.2463278 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1459.2690708345 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.97137524 A.U. after 12 cycles Convg = 0.5173D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003911435 RMS 0.000752392 Step number 7 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 4.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00243 0.00459 0.00573 0.00752 0.01148 Eigenvalues --- 0.01203 0.01315 0.01344 0.02078 0.02629 Eigenvalues --- 0.03023 0.03537 0.04124 0.04570 0.04758 Eigenvalues --- 0.04871 0.04947 0.05174 0.05288 0.05403 Eigenvalues --- 0.05453 0.05476 0.05638 0.05758 0.06213 Eigenvalues --- 0.06560 0.07075 0.07287 0.07678 0.09058 Eigenvalues --- 0.10217 0.10985 0.11544 0.13787 0.14086 Eigenvalues --- 0.14546 0.14679 0.15010 0.15989 0.16000 Eigenvalues --- 0.16003 0.16014 0.16027 0.16190 0.16877 Eigenvalues --- 0.17067 0.17673 0.18510 0.20016 0.20851 Eigenvalues --- 0.21521 0.21955 0.22222 0.25090 0.25515 Eigenvalues --- 0.26654 0.27055 0.27427 0.28422 0.34257 Eigenvalues --- 0.34368 0.34393 0.34403 0.34419 0.34487 Eigenvalues --- 0.34850 0.35563 0.37612 0.38236 0.41184 Eigenvalues --- 0.41242 0.41720 0.43928 0.44126 0.51183 Eigenvalues --- 0.51342 0.51578 0.51671 0.64112 0.77281 Eigenvalues --- 0.81747 0.92722 0.98643 1.022911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.747 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.18222 -0.18222 Cosine: 0.983 > 0.970 Length: 1.018 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.04127491 RMS(Int)= 0.00128241 Iteration 2 RMS(Cart)= 0.00152062 RMS(Int)= 0.00002409 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00002390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002390 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89749 0.00009 0.00007 -0.00086 -0.00077 2.89672 R2 2.64341 -0.00004 0.00092 0.00376 0.00468 2.64809 R3 2.68222 0.00019 0.00042 0.00038 0.00084 2.68306 R4 2.08173 0.00004 -0.00035 -0.00048 -0.00083 2.08090 R5 2.92087 0.00062 -0.00054 0.00091 0.00036 2.92123 R6 2.74090 0.00027 -0.00006 0.00144 0.00138 2.74228 R7 2.10126 0.00011 -0.00021 -0.00064 -0.00085 2.10041 R8 2.90874 0.00097 -0.00094 0.00054 -0.00042 2.90831 R9 2.70573 -0.00028 -0.00011 -0.00089 -0.00100 2.70473 R10 2.07837 0.00018 -0.00015 0.00001 -0.00014 2.07823 R11 2.92815 0.00025 -0.00027 -0.00068 -0.00096 2.92718 R12 2.67875 -0.00083 0.00034 -0.00030 0.00003 2.67878 R13 2.08339 0.00027 -0.00016 0.00004 -0.00013 2.08326 R14 2.89745 0.00041 -0.00039 -0.00071 -0.00110 2.89636 R15 2.68459 0.00019 0.00048 0.00072 0.00122 2.68582 R16 2.07306 0.00026 -0.00014 0.00054 0.00039 2.07345 R17 2.73806 -0.00106 0.00128 0.00301 0.00429 2.74235 R18 2.06870 0.00001 -0.00008 -0.00066 -0.00074 2.06796 R19 2.06118 -0.00029 -0.00015 0.00021 0.00006 2.06123 R20 1.83641 -0.00014 0.00023 0.00062 0.00085 1.83726 R21 1.92029 0.00014 -0.00015 -0.00015 -0.00030 1.91999 R22 1.92050 0.00028 -0.00013 0.00019 0.00006 1.92057 R23 1.83363 -0.00014 0.00016 -0.00009 0.00007 1.83370 R24 1.83227 -0.00013 0.00013 0.00018 0.00031 1.83258 R25 3.00746 -0.00387 -0.00001 -0.00296 -0.00297 3.00449 R26 2.78125 0.00075 -0.00036 -0.00070 -0.00105 2.78020 R27 3.09426 -0.00383 0.00216 0.00496 0.00711 3.10137 R28 3.09138 -0.00391 0.00211 0.00470 0.00680 3.09819 R29 1.83435 -0.00054 -0.00057 -0.00177 -0.00233 1.83202 R30 1.83417 -0.00046 -0.00055 -0.00163 -0.00217 1.83199 A1 1.89516 -0.00068 0.00076 0.00372 0.00449 1.89966 A2 1.95084 0.00033 0.00040 -0.00073 -0.00037 1.95047 A3 1.90595 0.00045 0.00034 0.00080 0.00114 1.90709 A4 1.86997 0.00024 -0.00078 0.00009 -0.00068 1.86930 A5 1.92990 0.00006 -0.00093 -0.00159 -0.00254 1.92737 A6 1.91195 -0.00042 0.00017 -0.00228 -0.00211 1.90984 A7 1.89961 -0.00042 -0.00043 -0.00091 -0.00141 1.89821 A8 1.91556 -0.00045 0.00008 0.00123 0.00132 1.91687 A9 1.85294 0.00049 0.00084 0.00074 0.00161 1.85455 A10 1.93612 0.00122 -0.00121 0.00177 0.00057 1.93669 A11 1.86578 -0.00033 0.00067 -0.00079 -0.00010 1.86568 A12 1.99004 -0.00055 0.00012 -0.00212 -0.00201 1.98802 A13 1.98533 0.00013 -0.00229 -0.00022 -0.00263 1.98269 A14 1.93263 -0.00035 0.00096 -0.00163 -0.00065 1.93198 A15 1.90346 0.00031 -0.00025 0.00091 0.00070 1.90416 A16 1.84210 0.00026 0.00087 -0.00265 -0.00175 1.84036 A17 1.86281 0.00027 0.00022 0.00218 0.00244 1.86525 A18 1.93616 -0.00064 0.00053 0.00152 0.00203 1.93818 A19 1.95505 0.00013 -0.00234 0.00128 -0.00119 1.95385 A20 1.86385 0.00042 -0.00070 0.00164 0.00097 1.86482 A21 1.85251 0.00022 0.00074 0.00088 0.00167 1.85418 A22 1.96600 -0.00011 -0.00006 -0.00008 -0.00013 1.96587 A23 1.89328 -0.00014 0.00146 -0.00180 -0.00029 1.89299 A24 1.93008 -0.00051 0.00095 -0.00185 -0.00093 1.92915 A25 1.93833 0.00113 -0.00011 -0.00160 -0.00170 1.93663 A26 1.96778 -0.00013 -0.00080 -0.00189 -0.00277 1.96501 A27 1.89577 -0.00046 0.00079 0.00181 0.00262 1.89840 A28 1.96849 -0.00075 0.00045 -0.00461 -0.00415 1.96434 A29 1.87267 -0.00035 0.00039 0.00308 0.00347 1.87614 A30 1.81266 0.00047 -0.00067 0.00418 0.00354 1.81620 A31 1.87521 -0.00012 -0.00004 0.00046 0.00042 1.87563 A32 1.91636 0.00011 0.00049 0.00051 0.00100 1.91736 A33 1.95506 0.00007 -0.00122 -0.00157 -0.00278 1.95228 A34 1.89986 -0.00027 0.00003 -0.00277 -0.00274 1.89712 A35 1.92088 0.00013 0.00034 0.00053 0.00087 1.92175 A36 1.89585 0.00007 0.00041 0.00273 0.00315 1.89900 A37 1.85883 0.00034 -0.00163 -0.00267 -0.00429 1.85454 A38 1.93861 -0.00004 -0.00005 -0.00117 -0.00122 1.93739 A39 1.90740 -0.00045 -0.00039 -0.00221 -0.00260 1.90480 A40 1.89664 0.00002 0.00042 -0.00047 -0.00005 1.89659 A41 1.87841 0.00031 0.00001 -0.00105 -0.00105 1.87737 A42 1.88654 0.00013 -0.00010 -0.00008 -0.00018 1.88636 A43 2.01429 -0.00031 0.00090 -0.00354 -0.00270 2.01160 A44 2.12676 0.00094 -0.00162 -0.00265 -0.00428 2.12248 A45 2.01345 0.00071 0.00129 0.00769 0.00898 2.02243 A46 1.76632 0.00010 0.00001 0.00089 0.00090 1.76722 A47 1.76987 -0.00005 0.00003 -0.00059 -0.00056 1.76931 A48 2.01779 -0.00042 -0.00089 -0.00495 -0.00585 2.01194 A49 2.02291 -0.00022 -0.00066 -0.00353 -0.00420 2.01871 A50 1.83856 -0.00008 0.00036 0.00120 0.00155 1.84012 A51 1.97621 -0.00028 -0.00285 -0.01117 -0.01402 1.96219 A52 1.97976 -0.00019 -0.00307 -0.01140 -0.01447 1.96529 D1 -3.03249 -0.00044 0.00100 -0.00579 -0.00479 -3.03729 D2 -0.91063 0.00052 -0.00072 -0.00343 -0.00416 -0.91478 D3 1.24784 -0.00011 -0.00000 -0.00482 -0.00482 1.24302 D4 -0.97336 -0.00037 0.00076 -0.00377 -0.00300 -0.97636 D5 1.14851 0.00059 -0.00096 -0.00141 -0.00236 1.14614 D6 -2.97621 -0.00004 -0.00024 -0.00280 -0.00303 -2.97924 D7 1.14503 -0.00038 0.00147 -0.00658 -0.00511 1.13991 D8 -3.01629 0.00058 -0.00025 -0.00422 -0.00448 -3.02077 D9 -0.85783 -0.00004 0.00047 -0.00561 -0.00514 -0.86297 D10 2.91505 -0.00004 -0.00781 -0.03216 -0.03998 2.87507 D11 0.80526 -0.00020 -0.00827 -0.03343 -0.04168 0.76359 D12 -1.27735 0.00013 -0.00747 -0.02982 -0.03730 -1.31465 D13 1.06723 0.00096 -0.00504 0.00843 0.00338 1.07061 D14 3.14137 0.00048 -0.00436 0.01260 0.00823 -3.13359 D15 -1.04769 0.00046 -0.00585 0.00946 0.00361 -1.04408 D16 0.85089 -0.00055 0.00778 -0.00267 0.00510 0.85599 D17 -1.22011 -0.00073 0.00752 0.00204 0.00956 -1.21056 D18 2.92782 0.00009 0.00641 0.00059 0.00698 2.93481 D19 -1.25839 -0.00049 0.00873 -0.00470 0.00402 -1.25437 D20 2.95378 -0.00066 0.00847 0.00000 0.00848 2.96226 D21 0.81854 0.00015 0.00736 -0.00145 0.00590 0.82444 D22 2.84539 -0.00036 0.00890 -0.00265 0.00623 2.85162 D23 0.77438 -0.00054 0.00863 0.00205 0.01069 0.78507 D24 -1.36087 0.00028 0.00752 0.00060 0.00812 -1.35275 D25 2.95150 -0.00010 -0.00710 -0.02771 -0.03479 2.91671 D26 0.85909 0.00019 -0.00735 -0.02497 -0.03230 0.82679 D27 -1.23184 -0.00013 -0.00837 -0.02692 -0.03531 -1.26715 D28 2.95893 0.00016 -0.00861 -0.02418 -0.03282 2.92610 D29 0.87559 -0.00004 -0.00832 -0.02813 -0.03645 0.83914 D30 -1.21683 0.00025 -0.00856 -0.02540 -0.03396 -1.25079 D31 -0.76644 0.00056 -0.01181 0.00277 -0.00902 -0.77546 D32 1.39365 0.00079 -0.01389 0.00461 -0.00928 1.38438 D33 -2.82982 0.00052 -0.01277 0.00371 -0.00905 -2.83887 D34 1.35570 0.00038 -0.01138 -0.00121 -0.01259 1.34310 D35 -2.76739 0.00062 -0.01346 0.00062 -0.01285 -2.78024 D36 -0.70768 0.00035 -0.01234 -0.00028 -0.01262 -0.72030 D37 -2.86642 -0.00009 -0.01025 0.00027 -0.00997 -2.87638 D38 -0.70632 0.00014 -0.01233 0.00210 -0.01022 -0.71654 D39 1.35338 -0.00013 -0.01121 0.00120 -0.00999 1.34340 D40 -0.89697 0.00008 0.00113 0.00351 0.00459 -0.89238 D41 -3.05287 -0.00004 0.00281 0.00642 0.00929 -3.04358 D42 1.21908 -0.00020 0.00181 0.00459 0.00640 1.22547 D43 -1.44795 -0.00002 0.00819 0.01088 0.01907 -1.42887 D44 0.78071 -0.00020 0.00807 0.00179 0.00986 0.79056 D45 2.77978 0.00002 0.00729 0.00694 0.01423 2.79401 D46 2.73356 -0.00058 0.01087 0.00789 0.01877 2.75233 D47 -1.32097 -0.00076 0.01074 -0.00120 0.00955 -1.31142 D48 0.67810 -0.00054 0.00997 0.00395 0.01392 0.69203 D49 0.59105 0.00023 0.00868 0.01158 0.02024 0.61130 D50 2.81971 0.00005 0.00855 0.00249 0.01103 2.83074 D51 -1.46440 0.00027 0.00778 0.00764 0.01540 -1.44900 D52 -3.06256 0.00009 0.01014 0.04175 0.05195 -3.01061 D53 -0.90924 0.00047 0.00666 0.04444 0.05104 -0.85820 D54 1.21250 -0.00015 0.00917 0.04074 0.04991 1.26241 D55 3.13708 0.00044 -0.00889 0.03887 0.02996 -3.11615 D56 -1.08249 0.00010 -0.00860 0.03610 0.02748 -1.05501 D57 1.02548 0.00031 -0.00855 0.03887 0.03030 1.05577 D58 0.90881 0.00028 -0.00808 0.04649 0.03842 0.94723 D59 2.97243 -0.00005 -0.00780 0.04371 0.03594 3.00837 D60 -1.20279 0.00016 -0.00774 0.04648 0.03876 -1.16403 D61 -1.07667 0.00031 -0.00775 0.04204 0.03428 -1.04238 D62 0.98695 -0.00002 -0.00747 0.03926 0.03180 1.01875 D63 3.09492 0.00019 -0.00741 0.04203 0.03462 3.12954 D64 -0.95320 -0.00036 0.00011 -0.00635 -0.00623 -0.95943 D65 1.25948 0.00046 -0.00033 -0.01398 -0.01429 1.24520 D66 -3.00201 -0.00003 -0.00004 -0.01008 -0.01010 -3.01211 D67 -2.92840 0.00018 0.00565 0.02689 0.03254 -2.89586 D68 1.28052 0.00027 0.00507 0.02755 0.03262 1.31314 D69 -0.79543 0.00027 0.00435 0.02558 0.02993 -0.76550 D70 -3.11993 0.00001 -0.00003 0.00115 0.00112 -3.11881 D71 0.97185 0.00005 0.00032 0.00222 0.00253 0.97438 D72 -0.91952 0.00012 -0.00008 0.00087 0.00080 -0.91873 D73 -2.97954 -0.00161 -0.01520 -0.08617 -0.10138 -3.08092 D74 1.11514 -0.00232 -0.01631 -0.09357 -0.10987 1.00527 D75 -1.14221 -0.00165 -0.01507 -0.08616 -0.10124 -1.24345 D76 2.92887 0.00162 0.01482 0.08495 0.09977 3.02864 D77 -1.16018 0.00235 0.01608 0.09211 0.10818 -1.05200 D78 1.09415 0.00155 0.01470 0.08385 0.09856 1.19271 Item Value Threshold Converged? Maximum Force 0.003911 0.002500 NO RMS Force 0.000752 0.001667 YES Maximum Displacement 0.279845 0.010000 NO RMS Displacement 0.041293 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532878 0.000000 3 C 2.502688 1.545846 0.000000 4 C 2.908771 2.581302 1.539014 0.000000 5 C 2.399552 2.941846 2.559294 1.548998 0.000000 6 C 3.053986 3.795303 3.263502 2.539110 1.532685 7 O 1.401307 2.387646 3.731741 4.188031 3.582548 8 N 2.442268 1.451154 2.469958 3.134428 3.588473 9 O 3.000722 2.449886 1.431283 2.364397 3.052589 10 O 3.671638 3.119798 2.375396 1.417550 2.469622 11 O 1.419815 2.445165 2.872936 2.471956 1.421272 12 O 3.545107 4.691687 4.514282 3.791339 2.406280 13 P 4.648179 5.848151 5.694658 5.174582 3.917084 14 O 5.567523 6.923664 6.955197 6.377781 4.974865 15 O 4.203833 5.324663 5.322284 5.261180 4.233719 16 O 5.648810 6.582466 6.046994 5.402461 4.435298 17 H 1.101163 2.162473 2.771340 3.260807 2.666916 18 H 2.130516 1.111487 2.150293 3.488524 3.874315 19 H 3.448582 2.170637 1.099751 2.135516 3.468398 20 H 3.800495 3.474347 2.129006 1.102415 2.167063 21 H 3.279179 3.847828 3.470213 2.167270 1.097224 22 H 4.053789 4.574498 3.722268 2.779806 2.164730 23 H 2.862945 3.500316 3.001457 2.808757 2.187161 24 H 1.916172 3.207943 4.390786 4.582891 3.663449 25 H 3.331551 2.048190 2.788189 3.656618 4.402870 26 H 2.536870 2.026262 3.343205 3.949469 4.088128 27 H 3.233882 2.534295 1.956639 3.215865 3.861360 28 H 4.192630 3.915501 3.224468 1.950167 2.555033 29 H 5.076665 6.159757 6.155083 6.165773 5.190127 30 H 6.409956 7.345729 6.822131 6.280680 5.360469 6 7 8 9 10 6 C 0.000000 7 O 4.264425 0.000000 8 N 4.798034 2.748230 0.000000 9 O 3.042934 4.291774 3.716017 0.000000 10 O 3.769614 4.694765 2.998322 3.560783 0.000000 11 O 2.457598 2.269310 2.937428 3.535775 3.086285 12 O 1.451187 4.411779 5.600306 4.339341 4.844427 13 P 2.655621 5.378996 6.913543 5.188747 6.343049 14 O 3.937811 6.020177 7.865958 6.566854 7.421302 15 O 3.002795 4.877177 6.569743 4.580182 6.561314 16 O 2.974785 6.618649 7.705638 5.354542 6.608168 17 H 2.720384 2.062395 3.386196 2.701880 4.323714 18 H 4.450154 2.694572 2.156030 2.558978 4.120742 19 H 4.255532 4.528654 2.623760 2.094935 2.437869 20 H 2.583680 5.150713 4.151836 2.407162 2.078696 21 H 2.136380 4.260612 4.201722 4.071427 2.586285 22 H 1.094316 5.314443 5.527650 3.402886 3.938131 23 H 1.090757 4.107757 4.738134 2.380955 4.186557 24 H 4.226896 0.972238 3.548487 4.875253 5.112580 25 H 5.573910 3.618711 1.016016 4.009623 3.372501 26 H 5.267952 2.285527 1.016319 4.463777 3.832198 27 H 3.837586 4.341110 3.834377 0.970351 4.290077 28 H 3.840363 5.167137 3.753025 4.283045 0.969759 29 H 3.906623 5.669060 7.442413 5.289875 7.492056 30 H 3.869337 7.333443 8.530893 6.000352 7.523960 11 12 13 14 15 11 O 0.000000 12 O 2.798847 0.000000 13 P 4.208186 1.589910 0.000000 14 O 5.038762 2.595001 1.471216 0.000000 15 O 4.293418 2.497951 1.641177 2.630556 0.000000 16 O 5.160539 2.498773 1.639489 2.634698 2.610219 17 H 2.066008 3.174557 3.982330 4.999759 3.264402 18 H 3.357516 5.324674 6.270046 7.364826 5.464837 19 H 3.812082 5.555011 6.753114 8.030770 6.381549 20 H 3.376587 3.965162 5.195813 6.493808 5.346719 21 H 1.995405 2.613777 4.189177 5.052371 4.864003 22 H 3.385260 2.078849 3.022802 4.316859 3.599256 23 H 2.804549 2.093819 2.820535 4.215058 2.544641 24 H 2.292430 4.053201 4.946907 5.386176 4.605834 25 H 3.909641 6.493874 7.784810 8.799843 7.361325 26 H 3.113218 5.850234 7.108191 7.915739 6.730905 27 H 4.086460 5.017365 5.727879 7.074502 4.868562 28 H 3.301484 4.757690 6.296578 7.276526 6.753952 29 H 5.249184 3.378265 2.201638 2.874107 0.969461 30 H 6.032278 3.378067 2.202160 2.898462 2.873136 16 17 18 19 20 16 O 0.000000 17 H 4.960437 0.000000 18 H 7.009286 2.376866 0.000000 19 H 6.998354 3.805885 2.588459 0.000000 20 H 5.081900 3.909004 4.220787 2.533581 0.000000 21 H 4.640470 3.654489 4.856729 4.232389 2.641277 22 H 2.737499 3.739658 5.237905 4.562168 2.395273 23 H 3.147710 2.208360 3.905548 4.022751 2.827777 24 H 6.324593 2.383848 3.599348 5.271202 5.510657 25 H 8.484906 4.162873 2.403726 2.540942 4.557173 26 H 8.081252 3.535532 2.516875 3.608934 5.009019 27 H 5.981048 2.859143 2.209364 2.399407 3.347895 28 H 6.509483 4.834210 4.965058 3.382547 2.402015 29 H 2.894633 4.086728 6.190770 7.188632 6.184513 30 H 0.969449 5.628785 7.677243 7.764363 5.916884 21 22 23 24 25 21 H 0.000000 22 H 2.452866 0.000000 23 H 3.063526 1.776738 0.000000 24 H 4.185925 5.299979 4.206710 0.000000 25 H 5.021619 6.218119 5.436061 4.479520 0.000000 26 H 4.644682 6.110219 5.212887 3.063928 1.651114 27 H 4.918406 4.284133 3.029438 5.023332 3.994276 28 H 2.250935 3.881292 4.478465 5.429950 4.211918 29 H 5.811039 4.386422 3.392420 5.387564 8.204279 30 H 5.605865 3.631514 3.881265 7.028557 9.292713 26 27 28 29 30 26 H 0.000000 27 H 4.500376 0.000000 28 H 4.469334 5.090513 0.000000 29 H 7.582699 5.485180 7.695013 0.000000 30 H 8.890396 6.543152 7.453932 2.826494 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374379 1.315860 0.132958 2 6 0 2.654187 0.680225 0.687732 3 6 0 2.405755 -0.830127 0.903965 4 6 0 1.773693 -1.530839 -0.311791 5 6 0 0.614730 -0.702217 -0.919727 6 6 0 -0.685382 -0.922557 -0.138522 7 8 0 1.637523 2.653270 -0.192235 8 7 0 3.752443 0.898838 -0.235247 9 8 0 1.491380 -1.042715 1.984381 10 8 0 2.819532 -1.768079 -1.238822 11 8 0 0.941335 0.674167 -1.057243 12 8 0 -1.722083 -0.143178 -0.789492 13 15 0 -3.117829 0.141624 -0.083379 14 8 0 -4.087904 0.920112 -0.869120 15 8 0 -2.630456 0.840432 1.319331 16 8 0 -3.588803 -1.374662 0.325261 17 1 0 0.579343 1.254198 0.892350 18 1 0 2.814035 1.128368 1.692232 19 1 0 3.366843 -1.329051 1.095896 20 1 0 1.363488 -2.483930 0.060590 21 1 0 0.441967 -1.039365 -1.949478 22 1 0 -0.966228 -1.979600 -0.174796 23 1 0 -0.588349 -0.620152 0.904976 24 1 0 0.901336 2.946315 -0.755617 25 1 0 4.643395 0.676873 0.199753 26 1 0 3.762049 1.875465 -0.516336 27 1 0 1.815782 -0.537035 2.746373 28 1 0 2.424377 -2.099817 -2.059940 29 1 0 -3.372152 1.036609 1.911999 30 1 0 -4.393913 -1.381938 0.865239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8673582 0.2680141 0.2473130 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1460.5740110764 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.97238128 A.U. after 12 cycles Convg = 0.4107D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006346609 RMS 0.000996392 Step number 8 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.75D+00 RLast= 3.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00283 0.00476 0.00754 0.00936 Eigenvalues --- 0.01305 0.01333 0.01364 0.01556 0.02534 Eigenvalues --- 0.03062 0.03469 0.04134 0.04583 0.04784 Eigenvalues --- 0.04868 0.04974 0.05144 0.05289 0.05402 Eigenvalues --- 0.05476 0.05599 0.05650 0.05791 0.06224 Eigenvalues --- 0.06543 0.07040 0.07279 0.07837 0.09108 Eigenvalues --- 0.10203 0.10965 0.11611 0.13796 0.14129 Eigenvalues --- 0.14498 0.14612 0.14980 0.16000 0.16000 Eigenvalues --- 0.16008 0.16019 0.16064 0.16184 0.16846 Eigenvalues --- 0.17087 0.17482 0.18626 0.19940 0.20787 Eigenvalues --- 0.21494 0.21971 0.22405 0.24993 0.25677 Eigenvalues --- 0.26655 0.27078 0.27430 0.28402 0.34252 Eigenvalues --- 0.34368 0.34392 0.34409 0.34412 0.34488 Eigenvalues --- 0.34959 0.35455 0.37715 0.38232 0.41213 Eigenvalues --- 0.41250 0.42064 0.43928 0.44123 0.50063 Eigenvalues --- 0.51342 0.51527 0.51587 0.62740 0.77281 Eigenvalues --- 0.83617 0.94382 0.98656 1.034201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 3.50386 -0.96474 -2.04779 1.10541 -0.67933 DIIS coeff's: 0.13025 -0.13317 0.08551 Cosine: 0.793 > 0.490 Length: 1.281 GDIIS step was calculated using 8 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.08837354 RMS(Int)= 0.03251412 Iteration 2 RMS(Cart)= 0.02901829 RMS(Int)= 0.00236720 Iteration 3 RMS(Cart)= 0.00237903 RMS(Int)= 0.00010608 Iteration 4 RMS(Cart)= 0.00000974 RMS(Int)= 0.00010591 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010591 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89672 -0.00002 0.00038 -0.00370 -0.00338 2.89334 R2 2.64809 -0.00133 0.00989 0.00021 0.01010 2.65819 R3 2.68306 0.00024 0.00226 0.00031 0.00244 2.68551 R4 2.08090 -0.00000 -0.00290 0.00036 -0.00255 2.07835 R5 2.92123 0.00110 0.00295 0.00210 0.00513 2.92635 R6 2.74228 0.00013 -0.00077 0.00517 0.00440 2.74668 R7 2.10041 0.00028 -0.00152 -0.00036 -0.00188 2.09853 R8 2.90831 0.00145 0.00339 -0.00112 0.00241 2.91072 R9 2.70473 0.00014 -0.00257 0.00100 -0.00158 2.70316 R10 2.07823 0.00015 -0.00075 0.00028 -0.00047 2.07776 R11 2.92718 0.00072 0.00003 -0.00066 -0.00059 2.92659 R12 2.67878 -0.00091 -0.00057 -0.00007 -0.00063 2.67815 R13 2.08326 0.00032 -0.00059 0.00066 0.00007 2.08333 R14 2.89636 0.00055 -0.00160 -0.00139 -0.00300 2.89336 R15 2.68582 0.00070 0.00305 0.00314 0.00611 2.69192 R16 2.07345 0.00010 0.00002 0.00089 0.00091 2.07436 R17 2.74235 -0.00139 0.01272 -0.00029 0.01243 2.75477 R18 2.06796 0.00008 -0.00158 -0.00078 -0.00236 2.06560 R19 2.06123 -0.00091 -0.00223 -0.00017 -0.00240 2.05883 R20 1.83726 -0.00047 0.00226 -0.00066 0.00160 1.83886 R21 1.91999 0.00022 -0.00119 0.00072 -0.00047 1.91952 R22 1.92057 0.00041 -0.00025 0.00122 0.00097 1.92154 R23 1.83370 -0.00011 0.00129 -0.00132 -0.00003 1.83366 R24 1.83258 -0.00034 0.00129 -0.00123 0.00006 1.83264 R25 3.00449 -0.00327 -0.00399 -0.00582 -0.00982 2.99468 R26 2.78020 0.00204 -0.00470 0.00361 -0.00110 2.77910 R27 3.10137 -0.00609 0.01996 -0.00165 0.01831 3.11968 R28 3.09819 -0.00635 0.01929 -0.00237 0.01692 3.11510 R29 1.83202 0.00096 -0.00672 0.00278 -0.00394 1.82807 R30 1.83199 0.00102 -0.00643 0.00302 -0.00341 1.82858 A1 1.89966 -0.00117 0.00692 0.00034 0.00718 1.90683 A2 1.95047 0.00021 0.00064 -0.00265 -0.00184 1.94864 A3 1.90709 0.00053 0.00592 -0.00200 0.00388 1.91097 A4 1.86930 0.00037 -0.00593 -0.00035 -0.00636 1.86294 A5 1.92737 0.00025 -0.00641 -0.00009 -0.00652 1.92085 A6 1.90984 -0.00019 -0.00140 0.00477 0.00330 1.91314 A7 1.89821 -0.00031 0.00248 -0.00309 -0.00038 1.89783 A8 1.91687 -0.00076 0.00178 0.00026 0.00192 1.91880 A9 1.85455 0.00054 0.00238 -0.00113 0.00118 1.85573 A10 1.93669 0.00139 0.00274 0.00468 0.00734 1.94403 A11 1.86568 -0.00030 -0.00116 -0.00167 -0.00283 1.86286 A12 1.98802 -0.00058 -0.00796 0.00048 -0.00742 1.98061 A13 1.98269 -0.00001 0.00093 0.00129 0.00275 1.98544 A14 1.93198 -0.00023 0.00251 -0.00464 -0.00213 1.92985 A15 1.90416 0.00032 -0.00326 0.00256 -0.00078 1.90337 A16 1.84036 0.00060 0.00595 -0.01019 -0.00431 1.83605 A17 1.86525 0.00020 0.00214 0.00024 0.00218 1.86743 A18 1.93818 -0.00090 -0.00867 0.01104 0.00248 1.94066 A19 1.95385 0.00025 -0.00008 0.00448 0.00492 1.95877 A20 1.86482 0.00016 0.00172 0.00085 0.00244 1.86726 A21 1.85418 0.00037 0.00408 -0.00095 0.00298 1.85716 A22 1.96587 -0.00001 -0.00001 -0.00070 -0.00083 1.96504 A23 1.89299 -0.00021 0.00102 -0.00507 -0.00415 1.88884 A24 1.92915 -0.00055 -0.00683 0.00153 -0.00520 1.92396 A25 1.93663 0.00192 0.00289 0.00407 0.00696 1.94358 A26 1.96501 -0.00062 -0.00460 0.00262 -0.00172 1.96329 A27 1.89840 -0.00044 0.00293 -0.00175 0.00109 1.89949 A28 1.96434 -0.00032 -0.00225 0.00224 -0.00001 1.96433 A29 1.87614 -0.00114 0.00129 -0.00809 -0.00679 1.86935 A30 1.81620 0.00043 -0.00009 -0.00020 -0.00037 1.81582 A31 1.87563 -0.00081 -0.00064 -0.00253 -0.00318 1.87244 A32 1.91736 0.00039 0.00334 0.00291 0.00627 1.92362 A33 1.95228 0.00059 -0.00704 0.00532 -0.00172 1.95056 A34 1.89712 -0.00004 -0.00677 -0.00060 -0.00736 1.88976 A35 1.92175 0.00020 0.00350 -0.00210 0.00136 1.92311 A36 1.89900 -0.00035 0.00738 -0.00308 0.00434 1.90334 A37 1.85454 0.00051 -0.01292 0.00242 -0.01050 1.84404 A38 1.93739 0.00013 0.00047 -0.00398 -0.00353 1.93385 A39 1.90480 -0.00043 -0.00612 -0.00259 -0.00873 1.89607 A40 1.89659 -0.00014 0.00179 -0.00578 -0.00404 1.89255 A41 1.87737 0.00069 0.00071 -0.00074 -0.00003 1.87734 A42 1.88636 0.00039 0.00001 0.00278 0.00279 1.88914 A43 2.01160 0.00004 -0.00210 0.00190 -0.00000 2.01159 A44 2.12248 0.00162 -0.01642 0.00825 -0.00816 2.11432 A45 2.02243 0.00067 0.01866 0.01187 0.03049 2.05292 A46 1.76722 -0.00026 0.00108 -0.00181 -0.00054 1.76668 A47 1.76931 -0.00020 -0.00058 -0.00410 -0.00450 1.76481 A48 2.01194 -0.00011 -0.01183 -0.00475 -0.01668 1.99526 A49 2.01871 -0.00005 -0.00827 -0.00394 -0.01231 2.00640 A50 1.84012 -0.00013 0.00194 0.00269 0.00488 1.84499 A51 1.96219 -0.00002 -0.03614 -0.00828 -0.04442 1.91777 A52 1.96529 0.00015 -0.03745 -0.00714 -0.04460 1.92070 D1 -3.03729 -0.00019 0.01074 -0.01037 0.00035 -3.03693 D2 -0.91478 0.00085 0.01676 -0.00640 0.01036 -0.90442 D3 1.24302 0.00004 0.00959 -0.00638 0.00321 1.24623 D4 -0.97636 -0.00036 0.00820 -0.01218 -0.00405 -0.98041 D5 1.14614 0.00068 0.01421 -0.00821 0.00596 1.15210 D6 -2.97924 -0.00013 0.00704 -0.00819 -0.00119 -2.98043 D7 1.13991 -0.00010 0.01083 -0.00926 0.00155 1.14147 D8 -3.02077 0.00094 0.01684 -0.00530 0.01156 -3.00921 D9 -0.86297 0.00012 0.00967 -0.00527 0.00441 -0.85856 D10 2.87507 -0.00000 -0.09672 -0.02374 -0.12041 2.75467 D11 0.76359 0.00019 -0.09793 -0.02055 -0.11852 0.64507 D12 -1.31465 0.00007 -0.08906 -0.02604 -0.11513 -1.42978 D13 1.07061 0.00124 0.00451 0.00497 0.00952 1.08012 D14 -3.13359 0.00016 0.00956 0.00364 0.01323 -3.12036 D15 -1.04408 0.00056 -0.00238 0.00598 0.00358 -1.04050 D16 0.85599 -0.00055 -0.01175 0.00416 -0.00749 0.84850 D17 -1.21056 -0.00114 -0.02194 0.01958 -0.00232 -1.21288 D18 2.93481 -0.00008 -0.01067 0.00707 -0.00351 2.93129 D19 -1.25437 -0.00027 -0.01721 0.00293 -0.01426 -1.26863 D20 2.96226 -0.00087 -0.02740 0.01835 -0.00908 2.95318 D21 0.82444 0.00019 -0.01613 0.00583 -0.01028 0.81416 D22 2.85162 -0.00022 -0.00827 0.00048 -0.00775 2.84387 D23 0.78507 -0.00082 -0.01846 0.01590 -0.00257 0.78250 D24 -1.35275 0.00024 -0.00719 0.00339 -0.00377 -1.35652 D25 2.91671 -0.00012 -0.08418 -0.01914 -0.10344 2.81327 D26 0.82679 0.00025 -0.08278 -0.00788 -0.09081 0.73597 D27 -1.26715 -0.00012 -0.07824 -0.01983 -0.09790 -1.36506 D28 2.92610 0.00025 -0.07685 -0.00857 -0.08527 2.84083 D29 0.83914 0.00011 -0.08324 -0.01819 -0.10143 0.73771 D30 -1.25079 0.00048 -0.08184 -0.00693 -0.08880 -1.33959 D31 -0.77546 0.00046 0.00319 0.01110 0.01426 -0.76121 D32 1.38438 0.00072 0.00438 0.01365 0.01805 1.40243 D33 -2.83887 0.00035 -0.00058 0.01536 0.01474 -2.82413 D34 1.34310 0.00057 0.01115 -0.00083 0.01030 1.35341 D35 -2.78024 0.00083 0.01235 0.00172 0.01410 -2.76614 D36 -0.72030 0.00046 0.00738 0.00343 0.01078 -0.70952 D37 -2.87638 -0.00007 0.00517 0.00695 0.01206 -2.86432 D38 -0.71654 0.00019 0.00636 0.00950 0.01586 -0.70069 D39 1.34340 -0.00018 0.00140 0.01120 0.01254 1.35594 D40 -0.89238 0.00007 0.01990 -0.00725 0.01294 -0.87945 D41 -3.04358 -0.00016 0.01345 0.00031 0.01354 -3.03004 D42 1.22547 -0.00029 0.01193 0.00031 0.01217 1.23764 D43 -1.42887 -0.00081 0.01247 -0.02885 -0.01636 -1.44523 D44 0.79056 -0.00018 0.00837 -0.02044 -0.01207 0.77849 D45 2.79401 -0.00028 0.00745 -0.02028 -0.01283 2.78118 D46 2.75233 -0.00119 0.01019 -0.03268 -0.02249 2.72983 D47 -1.31142 -0.00056 0.00608 -0.02428 -0.01821 -1.32963 D48 0.69203 -0.00066 0.00517 -0.02412 -0.01897 0.67306 D49 0.61130 -0.00035 0.01806 -0.03057 -0.01245 0.59885 D50 2.83074 0.00029 0.01395 -0.02216 -0.00817 2.82257 D51 -1.44900 0.00019 0.01304 -0.02200 -0.00892 -1.45792 D52 -3.01061 0.00000 0.11075 0.05340 0.16392 -2.84669 D53 -0.85820 0.00042 0.11187 0.05918 0.17129 -0.68691 D54 1.26241 -0.00025 0.10844 0.05327 0.16170 1.42410 D55 -3.11615 0.00039 0.04563 -0.01990 0.02582 -3.09033 D56 -1.05501 0.00009 0.03902 -0.02048 0.01860 -1.03641 D57 1.05577 0.00031 0.04609 -0.01887 0.02727 1.08304 D58 0.94723 -0.00008 0.05102 -0.02851 0.02246 0.96970 D59 3.00837 -0.00037 0.04440 -0.02909 0.01525 3.02362 D60 -1.16403 -0.00016 0.05147 -0.02748 0.02391 -1.14012 D61 -1.04238 0.00025 0.05156 -0.02464 0.02694 -1.01545 D62 1.01875 -0.00005 0.04494 -0.02522 0.01972 1.03847 D63 3.12954 0.00017 0.05201 -0.02361 0.02838 -3.12526 D64 -0.95943 -0.00054 -0.01228 0.01295 0.00060 -0.95883 D65 1.24520 0.00129 -0.01378 0.02248 0.00864 1.25383 D66 -3.01211 0.00004 -0.01340 0.01385 0.00038 -3.01173 D67 -2.89586 0.00013 0.06863 0.04406 0.11270 -2.78316 D68 1.31314 0.00014 0.06867 0.04236 0.11102 1.42416 D69 -0.76550 0.00047 0.06171 0.04771 0.10941 -0.65609 D70 -3.11881 -0.00001 0.00079 0.00253 0.00333 -3.11548 D71 0.97438 -0.00009 0.00403 0.00284 0.00660 0.98098 D72 -0.91873 0.00018 0.00095 0.00164 0.00284 -0.91588 D73 -3.08092 -0.00145 -0.20925 -0.14110 -0.35027 2.85200 D74 1.00527 -0.00204 -0.22632 -0.15186 -0.37813 0.62714 D75 -1.24345 -0.00179 -0.20841 -0.14537 -0.35392 -1.59737 D76 3.02864 0.00139 0.20514 0.13927 0.34429 -2.91025 D77 -1.05200 0.00206 0.22313 0.14883 0.37195 -0.68005 D78 1.19271 0.00177 0.20306 0.14185 0.34504 1.53775 Item Value Threshold Converged? Maximum Force 0.006347 0.002500 NO RMS Force 0.000996 0.001667 YES Maximum Displacement 0.860303 0.010000 NO RMS Displacement 0.103291 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531090 0.000000 3 C 2.503107 1.548560 0.000000 4 C 2.909906 2.586961 1.540287 0.000000 5 C 2.403372 2.946953 2.564329 1.548685 0.000000 6 C 3.061400 3.810751 3.284497 2.543602 1.531098 7 O 1.406652 2.396514 3.741613 4.197301 3.587323 8 N 2.444312 1.453481 2.480330 3.157294 3.604249 9 O 3.000394 2.449685 1.430450 2.360906 3.059894 10 O 3.686356 3.138321 2.378321 1.417214 2.468405 11 O 1.421109 2.443192 2.873230 2.472911 1.424503 12 O 3.575829 4.723192 4.546310 3.797332 2.407394 13 P 4.579689 5.800563 5.681467 5.163359 3.893028 14 O 5.558757 6.923876 6.974982 6.394479 4.988146 15 O 4.008936 5.181053 5.262513 5.210235 4.151418 16 O 5.565919 6.516110 6.015082 5.410484 4.442883 17 H 1.099815 2.162758 2.774548 3.259945 2.670910 18 H 2.129156 1.110494 2.149768 3.489873 3.877946 19 H 3.447702 2.172259 1.099505 2.138098 3.471455 20 H 3.797116 3.479029 2.132415 1.102451 2.163710 21 H 3.282846 3.850672 3.473263 2.168160 1.097706 22 H 4.057240 4.584296 3.735714 2.782166 2.166955 23 H 2.857593 3.519351 3.038282 2.825124 2.183570 24 H 1.914241 3.194146 4.374960 4.544422 3.622780 25 H 3.319515 2.047688 2.842605 3.741234 4.457218 26 H 2.497361 2.022661 3.339385 3.929096 4.041719 27 H 3.224082 2.527570 1.955873 3.212892 3.863584 28 H 4.112801 3.862405 3.213556 1.951760 2.493669 29 H 4.799267 5.986616 6.146303 6.167174 5.109455 30 H 6.395450 7.381420 6.914758 6.366417 5.398161 6 7 8 9 10 6 C 0.000000 7 O 4.266698 0.000000 8 N 4.818446 2.755053 0.000000 9 O 3.073737 4.298552 3.721377 0.000000 10 O 3.767148 4.722468 3.041321 3.556639 0.000000 11 O 2.458891 2.269286 2.941394 3.539324 3.095229 12 O 1.457763 4.431355 5.626867 4.389602 4.837444 13 P 2.650620 5.279486 6.864134 5.198183 6.325168 14 O 3.953253 5.983740 7.864462 6.600680 7.433588 15 O 3.001082 4.617558 6.405595 4.585372 6.490247 16 O 2.961615 6.514140 7.667354 5.303360 6.632902 17 H 2.732255 2.061402 3.388241 2.705816 4.333152 18 H 4.466858 2.705418 2.152212 2.554575 4.135202 19 H 4.276399 4.538279 2.630982 2.095756 2.437769 20 H 2.582812 5.154975 4.175765 2.401458 2.074768 21 H 2.130240 4.263646 4.215048 4.078926 2.579796 22 H 1.093069 5.316056 5.548055 3.421100 3.931590 23 H 1.089488 4.094441 4.760376 2.434142 4.199360 24 H 4.214795 0.973085 3.500371 4.887122 5.067358 25 H 5.626884 3.583302 1.015766 4.041188 3.496625 26 H 5.229609 2.254056 1.016833 4.459268 3.834418 27 H 3.862689 4.338364 3.831281 0.970334 4.289971 28 H 3.807120 5.076489 3.703134 4.286516 0.969793 29 H 3.956528 5.241597 7.215704 5.402677 7.449079 30 H 3.916377 7.269654 8.564893 6.121186 7.599119 11 12 13 14 15 11 O 0.000000 12 O 2.810558 0.000000 13 P 4.149074 1.584715 0.000000 14 O 5.036079 2.614432 1.470637 0.000000 15 O 4.121530 2.501012 1.650866 2.624471 0.000000 16 O 5.129324 2.497196 1.648442 2.631731 2.629916 17 H 2.068452 3.221070 3.919899 4.996641 3.085305 18 H 3.356252 5.364903 6.221540 7.364397 5.325579 19 H 3.809301 5.583297 6.745779 8.052071 6.334230 20 H 3.375146 3.964345 5.201770 6.513918 5.349215 21 H 1.998204 2.594025 4.174875 5.070046 4.790683 22 H 3.389749 2.078276 3.061108 4.351581 3.670882 23 H 2.792766 2.099558 2.779758 4.197760 2.524626 24 H 2.238848 4.064132 4.865131 5.371892 4.383170 25 H 3.926228 6.541627 7.749983 8.803879 7.205528 26 H 3.049213 5.810552 6.984056 7.840097 6.484523 27 H 4.081914 5.066121 5.722196 7.096198 4.852538 28 H 3.203308 4.687000 6.238083 7.231138 6.637944 29 H 4.997461 3.345197 2.178831 2.708129 0.967374 30 H 6.019368 3.349674 2.178833 2.735490 3.024484 16 17 18 19 20 16 O 0.000000 17 H 4.848800 0.000000 18 H 6.914300 2.377285 0.000000 19 H 6.979554 3.808892 2.588763 0.000000 20 H 5.103746 3.901950 4.220108 2.544044 0.000000 21 H 4.697247 3.659232 4.858735 4.232259 2.642608 22 H 2.789062 3.743446 5.245776 4.577411 2.391875 23 H 3.048929 2.202587 3.926614 4.064402 2.843426 24 H 6.245448 2.420951 3.617222 5.247496 5.475853 25 H 8.468522 4.149493 2.366482 2.613445 4.649531 26 H 7.973716 3.504620 2.539358 3.619426 4.993092 27 H 5.898594 2.852955 2.198030 2.404980 3.345351 28 H 6.553357 4.769108 4.919132 3.394437 2.461401 29 H 3.051029 3.849823 6.025864 7.206960 6.294021 30 H 0.967643 5.615112 7.711969 7.878249 6.035568 21 22 23 24 25 21 H 0.000000 22 H 2.457823 0.000000 23 H 3.057016 1.777443 0.000000 24 H 4.126843 5.284335 4.197154 0.000000 25 H 5.081507 6.282842 5.484529 4.403580 0.000000 26 H 4.587794 6.074043 5.183532 2.961423 1.648931 27 H 4.921137 4.298555 3.072790 5.039551 4.001537 28 H 2.177375 3.885637 4.462031 5.250803 4.262295 29 H 5.724065 4.567858 3.458147 4.965973 7.998385 30 H 5.640159 3.738177 3.917798 6.965592 9.362798 26 27 28 29 30 26 H 0.000000 27 H 4.501928 0.000000 28 H 4.348507 5.087848 0.000000 29 H 7.229132 5.568902 7.599172 0.000000 30 H 8.839322 6.649260 7.516186 3.153302 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328326 1.304966 0.128729 2 6 0 2.629466 0.711220 0.675299 3 6 0 2.425880 -0.806692 0.904502 4 6 0 1.793100 -1.536081 -0.295525 5 6 0 0.612981 -0.741928 -0.907952 6 6 0 -0.685075 -0.986228 -0.133594 7 8 0 1.541061 2.652830 -0.212846 8 7 0 3.718712 0.965658 -0.252823 9 8 0 1.530400 -1.034489 1.996477 10 8 0 2.831808 -1.774544 -1.229718 11 8 0 0.907693 0.643786 -1.056791 12 8 0 -1.743796 -0.258373 -0.822370 13 15 0 -3.091457 0.123902 -0.081427 14 8 0 -4.121117 0.828925 -0.859575 15 8 0 -2.517001 0.972929 1.212603 16 8 0 -3.552715 -1.341779 0.515550 17 1 0 0.540969 1.229258 0.892883 18 1 0 2.784833 1.167632 1.675672 19 1 0 3.403080 -1.276379 1.087219 20 1 0 1.401802 -2.491258 0.091670 21 1 0 0.446519 -1.090623 -1.935405 22 1 0 -0.937065 -2.049797 -0.144713 23 1 0 -0.608339 -0.649687 0.899767 24 1 0 0.846694 2.872961 -0.858053 25 1 0 4.617541 0.864824 0.209476 26 1 0 3.638175 1.919935 -0.594612 27 1 0 1.842999 -0.504707 2.746917 28 1 0 2.427724 -1.981057 -2.086786 29 1 0 -3.232219 1.487187 1.612370 30 1 0 -4.470572 -1.302250 0.819377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8637073 0.2714399 0.2494215 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1462.1722888774 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.97507553 A.U. after 14 cycles Convg = 0.3854D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012452446 RMS 0.001624547 Step number 9 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.89D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00200 0.00284 0.00484 0.00758 0.00882 Eigenvalues --- 0.01307 0.01343 0.01366 0.01522 0.02530 Eigenvalues --- 0.03060 0.03464 0.04228 0.04559 0.04753 Eigenvalues --- 0.04882 0.04955 0.05149 0.05290 0.05420 Eigenvalues --- 0.05476 0.05598 0.05619 0.05757 0.06181 Eigenvalues --- 0.06583 0.07061 0.07300 0.07756 0.09148 Eigenvalues --- 0.10306 0.11016 0.11621 0.13786 0.14299 Eigenvalues --- 0.14391 0.14574 0.15153 0.16000 0.16001 Eigenvalues --- 0.16006 0.16023 0.16117 0.16214 0.16868 Eigenvalues --- 0.17122 0.17496 0.18680 0.19861 0.20844 Eigenvalues --- 0.21725 0.22025 0.22570 0.25010 0.25638 Eigenvalues --- 0.26669 0.27083 0.27433 0.28324 0.34258 Eigenvalues --- 0.34366 0.34391 0.34405 0.34413 0.34487 Eigenvalues --- 0.35010 0.35457 0.37891 0.38265 0.41214 Eigenvalues --- 0.41254 0.42111 0.43928 0.44118 0.50330 Eigenvalues --- 0.51341 0.51583 0.51622 0.62658 0.77282 Eigenvalues --- 0.83782 0.96720 0.98669 1.043741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.82458 -0.81270 -0.63185 0.11835 0.11737 DIIS coeff's: 0.25060 0.13279 0.06848 -0.06763 Cosine: 0.899 > 0.410 Length: 1.338 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.08442108 RMS(Int)= 0.02065001 Iteration 2 RMS(Cart)= 0.01848513 RMS(Int)= 0.00103666 Iteration 3 RMS(Cart)= 0.00101491 RMS(Int)= 0.00008415 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00008414 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008414 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89334 0.00037 -0.00518 0.00503 -0.00021 2.89313 R2 2.65819 -0.00318 0.00604 -0.00704 -0.00101 2.65718 R3 2.68551 -0.00067 0.00094 -0.00173 -0.00085 2.68465 R4 2.07835 0.00029 -0.00154 0.00088 -0.00066 2.07769 R5 2.92635 0.00009 0.00205 0.00078 0.00288 2.92923 R6 2.74668 -0.00030 0.01082 -0.00301 0.00781 2.75449 R7 2.09853 0.00044 -0.00309 0.00124 -0.00185 2.09668 R8 2.91072 0.00047 -0.00135 -0.00066 -0.00194 2.90878 R9 2.70316 0.00090 0.00026 0.00273 0.00298 2.70614 R10 2.07776 0.00006 -0.00018 -0.00044 -0.00062 2.07715 R11 2.92659 0.00016 -0.00006 -0.00430 -0.00432 2.92227 R12 2.67815 -0.00026 0.00203 0.00029 0.00232 2.68047 R13 2.08333 0.00031 -0.00001 0.00046 0.00045 2.08378 R14 2.89336 0.00057 -0.00055 0.00098 0.00043 2.89379 R15 2.69192 -0.00102 0.00508 -0.00654 -0.00152 2.69040 R16 2.07436 0.00001 0.00077 -0.00010 0.00067 2.07503 R17 2.75477 -0.00364 -0.01057 -0.00162 -0.01218 2.74259 R18 2.06560 0.00049 -0.00004 0.00109 0.00106 2.06666 R19 2.05883 0.00006 0.00007 0.00191 0.00199 2.06082 R20 1.83886 -0.00106 0.00032 -0.00178 -0.00146 1.83740 R21 1.91952 0.00036 0.00131 0.00033 0.00164 1.92116 R22 1.92154 0.00034 0.00167 0.00048 0.00215 1.92369 R23 1.83366 -0.00007 -0.00068 0.00052 -0.00016 1.83350 R24 1.83264 -0.00088 -0.00047 -0.00175 -0.00222 1.83042 R25 2.99468 0.00070 -0.02454 0.00532 -0.01922 2.97546 R26 2.77910 0.00427 0.00325 0.00177 0.00502 2.78412 R27 3.11968 -0.01212 -0.02036 -0.00542 -0.02578 3.09390 R28 3.11510 -0.01245 -0.02113 -0.00607 -0.02720 3.08791 R29 1.82807 0.00379 -0.00696 0.00433 -0.00264 1.82543 R30 1.82858 0.00374 -0.00650 0.00419 -0.00231 1.82628 A1 1.90683 -0.00100 0.00423 -0.00516 -0.00093 1.90590 A2 1.94864 0.00020 -0.00241 0.00180 -0.00059 1.94804 A3 1.91097 0.00022 0.00395 0.00050 0.00446 1.91543 A4 1.86294 0.00018 0.00219 -0.00936 -0.00721 1.85572 A5 1.92085 0.00053 -0.00883 0.01030 0.00147 1.92232 A6 1.91314 -0.00013 0.00054 0.00195 0.00251 1.91565 A7 1.89783 -0.00041 0.00110 0.00333 0.00457 1.90240 A8 1.91880 -0.00032 0.00176 -0.00189 -0.00017 1.91862 A9 1.85573 0.00032 0.00632 -0.00447 0.00190 1.85763 A10 1.94403 0.00080 0.00503 0.00021 0.00523 1.94925 A11 1.86286 -0.00014 0.00048 -0.00323 -0.00272 1.86013 A12 1.98061 -0.00028 -0.01444 0.00586 -0.00857 1.97203 A13 1.98544 0.00002 0.00196 0.00408 0.00633 1.99177 A14 1.92985 -0.00015 -0.00296 0.00386 0.00088 1.93072 A15 1.90337 0.00027 0.00167 -0.00336 -0.00175 1.90163 A16 1.83605 0.00064 -0.00027 0.00255 0.00217 1.83822 A17 1.86743 -0.00008 0.00701 -0.00812 -0.00121 1.86622 A18 1.94066 -0.00072 -0.00765 0.00088 -0.00669 1.93397 A19 1.95877 -0.00034 0.00775 -0.01040 -0.00236 1.95641 A20 1.86726 0.00016 0.00341 0.00125 0.00457 1.87183 A21 1.85716 0.00012 0.00684 -0.00702 -0.00024 1.85692 A22 1.96504 0.00046 -0.00305 0.00981 0.00670 1.97174 A23 1.88884 -0.00005 -0.00426 -0.00078 -0.00509 1.88375 A24 1.92396 -0.00039 -0.01049 0.00643 -0.00402 1.91994 A25 1.94358 0.00072 0.00957 -0.00401 0.00556 1.94914 A26 1.96329 0.00023 -0.00132 0.00205 0.00083 1.96413 A27 1.89949 -0.00041 -0.00266 0.00142 -0.00126 1.89823 A28 1.96433 -0.00034 0.00038 -0.00440 -0.00404 1.96029 A29 1.86935 -0.00027 -0.00890 0.00802 -0.00086 1.86848 A30 1.81582 -0.00003 0.00156 -0.00229 -0.00077 1.81506 A31 1.87244 -0.00066 0.00302 -0.00252 0.00049 1.87293 A32 1.92362 0.00015 0.00260 -0.00201 0.00075 1.92438 A33 1.95056 0.00064 -0.00532 0.00658 0.00137 1.95192 A34 1.88976 0.00005 -0.00078 -0.00442 -0.00523 1.88453 A35 1.92311 0.00024 0.00243 0.00404 0.00641 1.92952 A36 1.90334 -0.00044 -0.00209 -0.00197 -0.00389 1.89945 A37 1.84404 0.00102 -0.00258 0.00369 0.00111 1.84515 A38 1.93385 0.00031 -0.01309 0.00562 -0.00757 1.92628 A39 1.89607 -0.00029 -0.01160 -0.00061 -0.01231 1.88376 A40 1.89255 -0.00032 -0.00934 -0.00372 -0.01326 1.87928 A41 1.87734 0.00121 -0.00053 0.00831 0.00778 1.88512 A42 1.88914 0.00111 0.00005 0.01064 0.01069 1.89984 A43 2.01159 -0.00015 -0.00406 -0.00137 -0.00534 2.00625 A44 2.11432 0.00286 0.01910 0.00239 0.02149 2.13581 A45 2.05292 -0.00123 0.01587 -0.00739 0.00863 2.06154 A46 1.76668 0.00098 0.00665 0.00813 0.01481 1.78149 A47 1.76481 0.00131 0.00421 0.00944 0.01367 1.77848 A48 1.99526 0.00028 -0.01656 0.00043 -0.01643 1.97883 A49 2.00640 0.00007 -0.01358 -0.00087 -0.01477 1.99163 A50 1.84499 -0.00129 0.00751 -0.00846 -0.00124 1.84375 A51 1.91777 0.00088 -0.00208 -0.00989 -0.01197 1.90580 A52 1.92070 0.00139 -0.00172 -0.00555 -0.00727 1.91342 D1 -3.03693 0.00005 -0.01184 0.03444 0.02257 -3.01437 D2 -0.90442 0.00057 -0.00376 0.03565 0.03189 -0.87253 D3 1.24623 0.00024 -0.01631 0.03887 0.02256 1.26879 D4 -0.98041 -0.00024 -0.00791 0.02071 0.01274 -0.96767 D5 1.15210 0.00029 0.00017 0.02192 0.02206 1.17416 D6 -2.98043 -0.00004 -0.01238 0.02513 0.01273 -2.96770 D7 1.14147 -0.00012 -0.00608 0.02470 0.01858 1.16005 D8 -3.00921 0.00040 0.00200 0.02591 0.02791 -2.98130 D9 -0.85856 0.00007 -0.01055 0.02913 0.01858 -0.83998 D10 2.75467 0.00039 -0.02695 0.00369 -0.02319 2.73147 D11 0.64507 0.00061 -0.02766 0.00991 -0.01777 0.62730 D12 -1.42978 0.00036 -0.02476 0.00742 -0.01737 -1.44715 D13 1.08012 0.00055 0.01478 -0.00791 0.00684 1.08696 D14 -3.12036 -0.00044 0.01995 -0.01902 0.00091 -3.11945 D15 -1.04050 0.00023 0.01099 -0.01107 -0.00013 -1.04063 D16 0.84850 -0.00010 -0.01263 -0.00894 -0.02153 0.82697 D17 -1.21288 -0.00082 -0.01157 -0.01759 -0.02915 -1.24203 D18 2.93129 0.00000 -0.00129 -0.01896 -0.02022 2.91108 D19 -1.26863 0.00007 -0.01883 -0.00893 -0.02774 -1.29637 D20 2.95318 -0.00065 -0.01777 -0.01758 -0.03537 2.91781 D21 0.81416 0.00017 -0.00749 -0.01895 -0.02643 0.78773 D22 2.84387 0.00001 -0.00433 -0.01416 -0.01850 2.82537 D23 0.78250 -0.00072 -0.00327 -0.02282 -0.02613 0.75637 D24 -1.35652 0.00010 0.00701 -0.02418 -0.01719 -1.37371 D25 2.81327 0.00021 -0.02949 0.01869 -0.01080 2.80247 D26 0.73597 0.00059 -0.00305 0.02026 0.01709 0.75307 D27 -1.36506 0.00000 -0.02360 0.02175 -0.00172 -1.36677 D28 2.84083 0.00039 0.00283 0.02333 0.02618 2.86701 D29 0.73771 0.00021 -0.02941 0.02185 -0.00751 0.73020 D30 -1.33959 0.00060 -0.00297 0.02343 0.02038 -1.31920 D31 -0.76121 0.00006 0.02330 -0.00894 0.01434 -0.74686 D32 1.40243 0.00053 0.02687 -0.00241 0.02446 1.42689 D33 -2.82413 0.00022 0.01985 0.00213 0.02195 -2.80218 D34 1.35341 0.00032 0.02070 -0.00004 0.02065 1.37406 D35 -2.76614 0.00079 0.02427 0.00648 0.03078 -2.73537 D36 -0.70952 0.00048 0.01725 0.01102 0.02827 -0.68125 D37 -2.86432 -0.00024 0.01515 -0.00162 0.01348 -2.85084 D38 -0.70069 0.00024 0.01872 0.00491 0.02360 -0.67709 D39 1.35594 -0.00007 0.01170 0.00945 0.02109 1.37703 D40 -0.87945 0.00001 0.00108 -0.00508 -0.00382 -0.88327 D41 -3.03004 -0.00032 0.00053 -0.01382 -0.01338 -3.04342 D42 1.23764 -0.00023 -0.00373 -0.00611 -0.00992 1.22772 D43 -1.44523 -0.00015 -0.02391 0.03079 0.00689 -1.43834 D44 0.77849 0.00017 -0.01656 0.02321 0.00667 0.78516 D45 2.78118 0.00001 -0.01702 0.02245 0.00543 2.78662 D46 2.72983 -0.00044 -0.03185 0.02963 -0.00223 2.72761 D47 -1.32963 -0.00013 -0.02450 0.02205 -0.00244 -1.33207 D48 0.67306 -0.00028 -0.02496 0.02128 -0.00368 0.66938 D49 0.59885 -0.00022 -0.01361 0.01567 0.00207 0.60091 D50 2.82257 0.00010 -0.00626 0.00810 0.00185 2.82442 D51 -1.45792 -0.00006 -0.00672 0.00733 0.00061 -1.45731 D52 -2.84669 0.00001 0.07340 0.04495 0.11823 -2.72847 D53 -0.68691 -0.00001 0.08363 0.03906 0.12287 -0.56405 D54 1.42410 -0.00002 0.06884 0.04927 0.11806 1.54216 D55 -3.09033 0.00047 0.02673 -0.00754 0.01923 -3.07110 D56 -1.03641 0.00023 0.02893 -0.01539 0.01366 -1.02275 D57 1.08304 0.00021 0.02502 -0.01484 0.01016 1.09321 D58 0.96970 -0.00015 0.02031 -0.00346 0.01682 0.98651 D59 3.02362 -0.00040 0.02251 -0.01130 0.01124 3.03486 D60 -1.14012 -0.00041 0.01861 -0.01076 0.00775 -1.13237 D61 -1.01545 0.00022 0.02350 -0.00316 0.02033 -0.99512 D62 1.03847 -0.00003 0.02570 -0.01100 0.01476 1.05323 D63 -3.12526 -0.00004 0.02180 -0.01045 0.01126 -3.11401 D64 -0.95883 -0.00047 -0.00007 -0.01876 -0.01888 -0.97771 D65 1.25383 0.00042 0.01226 -0.02617 -0.01396 1.23987 D66 -3.01173 -0.00008 0.00281 -0.02010 -0.01734 -3.02907 D67 -2.78316 -0.00012 0.06548 0.02078 0.08621 -2.69695 D68 1.42416 0.00004 0.06085 0.02692 0.08786 1.51202 D69 -0.65609 0.00039 0.06245 0.02963 0.09204 -0.56405 D70 -3.11548 -0.00010 0.00439 -0.00394 0.00045 -3.11502 D71 0.98098 -0.00048 0.01086 -0.00631 0.00457 0.98555 D72 -0.91588 0.00026 -0.00005 -0.00221 -0.00228 -0.91816 D73 2.85200 -0.00180 -0.20153 -0.10178 -0.30339 2.54861 D74 0.62714 -0.00114 -0.21649 -0.09867 -0.31490 0.31225 D75 -1.59737 -0.00041 -0.19246 -0.09119 -0.28383 -1.88120 D76 -2.91025 0.00162 0.19849 0.09814 0.29667 -2.61358 D77 -0.68005 0.00109 0.21347 0.09529 0.30854 -0.37150 D78 1.53775 0.00048 0.18760 0.08851 0.27629 1.81404 Item Value Threshold Converged? Maximum Force 0.012452 0.002500 NO RMS Force 0.001625 0.001667 YES Maximum Displacement 0.810638 0.010000 NO RMS Displacement 0.093227 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530980 0.000000 3 C 2.508356 1.550083 0.000000 4 C 2.912776 2.592711 1.539261 0.000000 5 C 2.398236 2.943786 2.559544 1.546399 0.000000 6 C 3.043571 3.795323 3.280942 2.546716 1.531328 7 O 1.406120 2.395208 3.743353 4.194864 3.579017 8 N 2.447412 1.457612 2.489386 3.187894 3.627918 9 O 3.025907 2.452975 1.432028 2.363259 3.071400 10 O 3.703627 3.164178 2.382447 1.418441 2.472956 11 O 1.420656 2.442241 2.871354 2.471006 1.423697 12 O 3.568403 4.715105 4.544032 3.792149 2.402892 13 P 4.494842 5.732988 5.658978 5.155612 3.870232 14 O 5.501226 6.877346 6.962630 6.385847 4.969249 15 O 3.869097 5.081008 5.250430 5.208413 4.113718 16 O 5.476398 6.448373 6.006809 5.455715 4.471156 17 H 1.099464 2.165666 2.793166 3.269915 2.666835 18 H 2.129807 1.109517 2.148300 3.488920 3.867424 19 H 3.448618 2.172059 1.099178 2.136049 3.464663 20 H 3.794895 3.480357 2.131512 1.102687 2.158065 21 H 3.280110 3.854035 3.469724 2.165478 1.098059 22 H 4.039362 4.566509 3.724583 2.781693 2.168121 23 H 2.833011 3.497014 3.040804 2.836112 2.185540 24 H 1.913992 3.189117 4.372122 4.533297 3.609159 25 H 3.318349 2.046874 2.848004 3.772934 4.479313 26 H 2.496551 2.018558 3.345383 3.965219 4.075274 27 H 3.262328 2.538914 1.962455 3.218069 3.878997 28 H 4.062137 3.830758 3.202531 1.959113 2.472572 29 H 4.528265 5.796580 6.108861 6.130469 4.998055 30 H 6.349469 7.372237 6.965302 6.416840 5.402406 6 7 8 9 10 6 C 0.000000 7 O 4.248703 0.000000 8 N 4.828431 2.739120 0.000000 9 O 3.087674 4.324959 3.727574 0.000000 10 O 3.773464 4.733377 3.100125 3.556318 0.000000 11 O 2.455109 2.262398 2.955015 3.561807 3.101940 12 O 1.451316 4.425427 5.639405 4.411913 4.834110 13 P 2.651902 5.173879 6.807803 5.215835 6.315180 14 O 3.956416 5.906099 7.822796 6.631798 7.418840 15 O 3.025782 4.424397 6.289459 4.655390 6.469670 16 O 2.984447 6.399893 7.637497 5.294461 6.696570 17 H 2.710905 2.061711 3.391880 2.750745 4.353262 18 H 4.437959 2.716409 2.149166 2.544723 4.157169 19 H 4.276773 4.532952 2.628700 2.092188 2.432715 20 H 2.583199 5.149640 4.204776 2.392642 2.073168 21 H 2.130045 4.256301 4.251134 4.087256 2.583571 22 H 1.093628 5.298969 5.562351 3.413146 3.935672 23 H 1.090538 4.069840 4.757733 2.460289 4.211997 24 H 4.200940 0.972312 3.478998 4.919063 5.061583 25 H 5.632384 3.567573 1.016636 4.031185 3.564355 26 H 5.240109 2.228994 1.017973 4.460620 3.907392 27 H 3.876313 4.381599 3.834704 0.970247 4.294525 28 H 3.813933 5.001286 3.687811 4.293383 0.968616 29 H 3.969350 4.846335 6.966324 5.513082 7.363712 30 H 3.936630 7.190180 8.564428 6.214871 7.641715 11 12 13 14 15 11 O 0.000000 12 O 2.812502 0.000000 13 P 4.088790 1.574546 0.000000 14 O 4.991698 2.614636 1.473291 0.000000 15 O 4.007801 2.497591 1.637221 2.601029 0.000000 16 O 5.102516 2.492053 1.634051 2.609158 2.606345 17 H 2.069578 3.209104 3.830148 4.941015 2.957886 18 H 3.354689 5.347749 6.138692 7.309296 5.217986 19 H 3.800019 5.580487 6.730272 8.041929 6.331776 20 H 3.371022 3.952366 5.213698 6.518139 5.392874 21 H 1.997194 2.580794 4.154626 5.043512 4.745616 22 H 3.388207 2.069299 3.100778 4.378194 3.746423 23 H 2.786718 2.099264 2.771928 4.201772 2.569296 24 H 2.224589 4.064682 4.764545 5.297239 4.186838 25 H 3.938272 6.549757 7.690472 8.759537 7.090672 26 H 3.075534 5.828201 6.910314 7.785731 6.322870 27 H 4.113091 5.094673 5.735421 7.130650 4.919069 28 H 3.140082 4.664740 6.215786 7.190490 6.586270 29 H 4.740654 3.278697 2.157201 2.600306 0.965978 30 H 5.981073 3.292278 2.159906 2.629166 3.125060 16 17 18 19 20 16 O 0.000000 17 H 4.723971 0.000000 18 H 6.801896 2.376004 0.000000 19 H 6.991135 3.826769 2.592950 0.000000 20 H 5.175508 3.905632 4.211590 2.550983 0.000000 21 H 4.759629 3.653141 4.855014 4.225800 2.635890 22 H 2.884560 3.720101 5.210445 4.573130 2.386003 23 H 3.011088 2.174132 3.887587 4.073378 2.855793 24 H 6.143382 2.428578 3.627001 5.234600 5.463956 25 H 8.431471 4.146419 2.353737 2.612878 4.680349 26 H 7.920235 3.494127 2.519511 3.615374 5.025050 27 H 5.859716 2.912627 2.197810 2.402960 3.337682 28 H 6.649480 4.735937 4.890457 3.387299 2.511160 29 H 3.150048 3.632746 5.847742 7.186631 6.352246 30 H 0.966423 5.567926 7.690294 7.949693 6.116533 21 22 23 24 25 21 H 0.000000 22 H 2.463947 0.000000 23 H 3.058516 1.776287 0.000000 24 H 4.108486 5.271547 4.182083 0.000000 25 H 5.119944 6.292718 5.474729 4.383538 0.000000 26 H 4.641138 6.091182 5.171855 2.938954 1.642635 27 H 4.934200 4.288492 3.094091 5.090241 3.982144 28 H 2.158751 3.923522 4.471334 5.154445 4.269092 29 H 5.587543 4.680758 3.527924 4.531381 7.764878 30 H 5.628226 3.803045 3.955191 6.875024 9.367682 26 27 28 29 30 26 H 0.000000 27 H 4.497397 0.000000 28 H 4.341288 5.090711 0.000000 29 H 6.892782 5.682274 7.463943 0.000000 30 H 8.808390 6.738658 7.559390 3.419339 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267901 1.293128 0.131284 2 6 0 2.586182 0.739357 0.678434 3 6 0 2.443697 -0.790181 0.885724 4 6 0 1.822175 -1.531973 -0.311264 5 6 0 0.616031 -0.768558 -0.906045 6 6 0 -0.669370 -1.040837 -0.119547 7 8 0 1.442501 2.644576 -0.215523 8 7 0 3.676607 1.059899 -0.234177 9 8 0 1.581340 -1.070790 1.994013 10 8 0 2.858597 -1.750858 -1.254606 11 8 0 0.872388 0.623636 -1.057671 12 8 0 -1.750215 -0.361664 -0.810067 13 15 0 -3.061620 0.102631 -0.072612 14 8 0 -4.114149 0.753829 -0.871805 15 8 0 -2.465897 1.056222 1.117460 16 8 0 -3.539414 -1.275192 0.664573 17 1 0 0.480061 1.196240 0.892035 18 1 0 2.719436 1.184318 1.686046 19 1 0 3.441024 -1.222986 1.047617 20 1 0 1.455411 -2.496741 0.076843 21 1 0 0.446430 -1.120653 -1.932201 22 1 0 -0.891416 -2.111679 -0.115867 23 1 0 -0.595450 -0.693137 0.911430 24 1 0 0.755956 2.837765 -0.876374 25 1 0 4.570617 0.992219 0.245108 26 1 0 3.559699 2.025237 -0.535384 27 1 0 1.887388 -0.548219 2.752059 28 1 0 2.464636 -1.860142 -2.132711 29 1 0 -3.084037 1.779559 1.284196 30 1 0 -4.502599 -1.284228 0.743109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8610980 0.2747175 0.2516567 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1465.5140735218 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.97682208 A.U. after 13 cycles Convg = 0.4009D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009076452 RMS 0.001305728 Step number 10 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 7.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00238 0.00282 0.00486 0.00683 0.00837 Eigenvalues --- 0.01279 0.01322 0.01370 0.01461 0.02522 Eigenvalues --- 0.03111 0.03455 0.04432 0.04524 0.04719 Eigenvalues --- 0.04874 0.04940 0.05154 0.05292 0.05375 Eigenvalues --- 0.05476 0.05604 0.05634 0.05766 0.06124 Eigenvalues --- 0.06589 0.07089 0.07330 0.07618 0.09192 Eigenvalues --- 0.10360 0.11107 0.11627 0.13801 0.14026 Eigenvalues --- 0.14243 0.14575 0.14716 0.15918 0.16000 Eigenvalues --- 0.16004 0.16015 0.16050 0.16283 0.16912 Eigenvalues --- 0.17044 0.17623 0.18880 0.19762 0.20770 Eigenvalues --- 0.21675 0.22022 0.22524 0.24609 0.25547 Eigenvalues --- 0.26694 0.27129 0.27427 0.28278 0.34236 Eigenvalues --- 0.34367 0.34391 0.34407 0.34423 0.34487 Eigenvalues --- 0.35018 0.35487 0.37823 0.38291 0.41205 Eigenvalues --- 0.41466 0.41713 0.43247 0.44056 0.44405 Eigenvalues --- 0.51332 0.51381 0.51588 0.61561 0.77282 Eigenvalues --- 0.79591 0.92808 0.98642 1.017111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.355 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.10043 0.03024 -0.89006 0.47896 0.16543 DIIS coeff's: -0.03656 0.16802 -0.01645 Cosine: 0.950 > 0.490 Length: 1.059 GDIIS step was calculated using 8 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.03138368 RMS(Int)= 0.00058693 Iteration 2 RMS(Cart)= 0.00065442 RMS(Int)= 0.00002881 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002881 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89313 0.00067 -0.00057 0.00380 0.00322 2.89636 R2 2.65718 -0.00215 -0.00415 -0.00298 -0.00714 2.65005 R3 2.68465 0.00034 -0.00118 0.00127 0.00009 2.68474 R4 2.07769 0.00017 0.00078 0.00023 0.00101 2.07870 R5 2.92923 -0.00070 -0.00059 -0.00302 -0.00361 2.92562 R6 2.75449 -0.00140 0.00113 -0.00347 -0.00233 2.75216 R7 2.09668 0.00072 0.00042 0.00156 0.00198 2.09866 R8 2.90878 0.00064 -0.00128 0.00370 0.00242 2.91120 R9 2.70614 -0.00035 0.00140 -0.00149 -0.00009 2.70605 R10 2.07715 0.00020 0.00021 0.00045 0.00066 2.07780 R11 2.92227 0.00026 0.00015 -0.00005 0.00010 2.92237 R12 2.68047 -0.00153 0.00047 -0.00408 -0.00361 2.67685 R13 2.08378 0.00000 0.00039 -0.00019 0.00020 2.08397 R14 2.89379 0.00070 0.00051 0.00332 0.00382 2.89761 R15 2.69040 -0.00036 -0.00074 -0.00145 -0.00219 2.68820 R16 2.07503 -0.00005 -0.00001 0.00018 0.00017 2.07520 R17 2.74259 -0.00125 -0.00814 -0.00076 -0.00890 2.73369 R18 2.06666 0.00026 0.00074 0.00073 0.00147 2.06813 R19 2.06082 -0.00031 0.00037 0.00012 0.00049 2.06131 R20 1.83740 -0.00050 -0.00110 -0.00059 -0.00169 1.83572 R21 1.92116 0.00020 0.00079 0.00036 0.00115 1.92231 R22 1.92369 -0.00013 0.00042 -0.00015 0.00027 1.92396 R23 1.83350 -0.00022 -0.00042 -0.00020 -0.00061 1.83289 R24 1.83042 -0.00022 -0.00083 -0.00022 -0.00105 1.82937 R25 2.97546 0.00908 -0.00400 0.01003 0.00604 2.98150 R26 2.78412 0.00298 0.00205 0.00267 0.00471 2.78883 R27 3.09390 -0.00566 -0.01463 -0.00341 -0.01804 3.07586 R28 3.08791 -0.00609 -0.01459 -0.00404 -0.01863 3.06928 R29 1.82543 0.00490 0.00059 0.00574 0.00633 1.83176 R30 1.82628 0.00457 0.00055 0.00532 0.00587 1.83214 A1 1.90590 -0.00047 -0.00337 0.00059 -0.00279 1.90311 A2 1.94804 -0.00037 -0.00083 0.00078 -0.00006 1.94798 A3 1.91543 -0.00010 -0.00087 -0.00299 -0.00386 1.91157 A4 1.85572 0.00098 0.00203 0.00736 0.00939 1.86511 A5 1.92232 0.00001 0.00171 -0.00030 0.00145 1.92377 A6 1.91565 -0.00003 0.00136 -0.00513 -0.00375 1.91190 A7 1.90240 0.00041 0.00025 -0.00152 -0.00125 1.90115 A8 1.91862 -0.00010 -0.00110 -0.00040 -0.00150 1.91713 A9 1.85763 -0.00018 -0.00030 -0.00012 -0.00043 1.85720 A10 1.94925 -0.00069 -0.00004 -0.00564 -0.00568 1.94357 A11 1.86013 -0.00000 -0.00066 0.00140 0.00071 1.86085 A12 1.97203 0.00060 0.00180 0.00638 0.00819 1.98022 A13 1.99177 -0.00032 0.00209 -0.00179 0.00030 1.99207 A14 1.93072 0.00019 -0.00025 0.00091 0.00065 1.93137 A15 1.90163 -0.00008 0.00040 -0.00114 -0.00076 1.90087 A16 1.83822 0.00022 -0.00085 0.00450 0.00365 1.84187 A17 1.86622 0.00012 -0.00111 0.00066 -0.00044 1.86578 A18 1.93397 -0.00013 -0.00036 -0.00316 -0.00351 1.93046 A19 1.95641 0.00046 0.00173 0.00179 0.00353 1.95993 A20 1.87183 -0.00072 -0.00070 -0.00246 -0.00318 1.86865 A21 1.85692 0.00021 -0.00140 0.00314 0.00172 1.85864 A22 1.97174 0.00020 0.00117 -0.00050 0.00068 1.97242 A23 1.88375 -0.00022 -0.00221 0.00191 -0.00033 1.88342 A24 1.91994 0.00009 0.00134 -0.00378 -0.00243 1.91751 A25 1.94914 -0.00001 0.00248 -0.00178 0.00068 1.94982 A26 1.96413 -0.00064 0.00261 0.00007 0.00265 1.96678 A27 1.89823 0.00031 -0.00261 -0.00014 -0.00274 1.89549 A28 1.96029 0.00104 0.00276 0.00386 0.00656 1.96685 A29 1.86848 -0.00069 -0.00431 -0.00300 -0.00728 1.86120 A30 1.81506 -0.00004 -0.00189 0.00087 -0.00102 1.81404 A31 1.87293 -0.00030 -0.00107 0.00220 0.00113 1.87406 A32 1.92438 -0.00006 0.00034 -0.00303 -0.00270 1.92167 A33 1.95192 0.00039 0.00285 0.00044 0.00327 1.95519 A34 1.88453 0.00034 0.00181 0.00064 0.00245 1.88698 A35 1.92952 -0.00001 -0.00014 0.00190 0.00177 1.93129 A36 1.89945 -0.00036 -0.00370 -0.00210 -0.00582 1.89363 A37 1.84515 0.00078 0.00569 0.00238 0.00807 1.85322 A38 1.92628 0.00005 -0.00231 0.00305 0.00070 1.92699 A39 1.88376 0.00056 -0.00077 0.00481 0.00401 1.88777 A40 1.87928 0.00010 -0.00287 0.00500 0.00206 1.88134 A41 1.88512 -0.00024 0.00212 -0.00221 -0.00009 1.88503 A42 1.89984 -0.00010 0.00218 -0.00068 0.00149 1.90133 A43 2.00625 0.00083 -0.00052 0.00354 0.00304 2.00929 A44 2.13581 0.00053 0.01040 -0.00013 0.01027 2.14608 A45 2.06154 -0.00313 -0.00399 -0.01608 -0.02010 2.04144 A46 1.78149 0.00102 0.00060 0.00912 0.00974 1.79123 A47 1.77848 0.00139 0.00126 0.01010 0.01139 1.78986 A48 1.97883 0.00205 0.00224 0.00672 0.00910 1.98793 A49 1.99163 0.00168 0.00129 0.00563 0.00706 1.99870 A50 1.84375 -0.00330 -0.00160 -0.01568 -0.01727 1.82649 A51 1.90580 -0.00002 0.01194 -0.00767 0.00428 1.91008 A52 1.91342 0.00009 0.01319 -0.00677 0.00642 1.91985 D1 -3.01437 -0.00020 -0.00244 -0.01146 -0.01390 -3.02827 D2 -0.87253 -0.00085 -0.00298 -0.01972 -0.02270 -0.89524 D3 1.26879 -0.00030 -0.00160 -0.01229 -0.01391 1.25488 D4 -0.96767 0.00050 -0.00257 -0.00157 -0.00414 -0.97181 D5 1.17416 -0.00015 -0.00311 -0.00983 -0.01294 1.16122 D6 -2.96770 0.00040 -0.00173 -0.00240 -0.00414 -2.97184 D7 1.16005 0.00014 -0.00198 -0.00960 -0.01157 1.14848 D8 -2.98130 -0.00051 -0.00252 -0.01787 -0.02037 -3.00167 D9 -0.83998 0.00004 -0.00114 -0.01044 -0.01157 -0.85156 D10 2.73147 0.00053 0.03332 0.01989 0.05321 2.78469 D11 0.62730 0.00065 0.03503 0.01438 0.04939 0.67668 D12 -1.44715 0.00012 0.03119 0.01639 0.04760 -1.39955 D13 1.08696 -0.00034 0.00263 -0.00495 -0.00232 1.08465 D14 -3.11945 -0.00051 -0.00067 0.00072 0.00007 -3.11938 D15 -1.04063 0.00005 0.00333 0.00185 0.00518 -1.03545 D16 0.82697 -0.00005 -0.00414 0.00536 0.00121 0.82818 D17 -1.24203 -0.00025 -0.00427 0.00013 -0.00415 -1.24618 D18 2.91108 -0.00016 -0.00392 0.00424 0.00031 2.91138 D19 -1.29637 0.00025 -0.00298 0.01057 0.00759 -1.28879 D20 2.91781 0.00005 -0.00311 0.00534 0.00222 2.92004 D21 0.78773 0.00014 -0.00276 0.00944 0.00668 0.79442 D22 2.82537 -0.00006 -0.00474 0.00521 0.00048 2.82585 D23 0.75637 -0.00027 -0.00487 -0.00002 -0.00489 0.75149 D24 -1.37371 -0.00018 -0.00452 0.00409 -0.00043 -1.37414 D25 2.80247 0.00056 0.02997 0.03842 0.06841 2.87088 D26 0.75307 0.00009 0.03531 0.02788 0.06317 0.81624 D27 -1.36677 0.00054 0.02960 0.03248 0.06209 -1.30468 D28 2.86701 0.00007 0.03493 0.02194 0.05685 2.92387 D29 0.73020 0.00047 0.02993 0.03472 0.06468 0.79487 D30 -1.31920 -0.00000 0.03527 0.02419 0.05944 -1.25977 D31 -0.74686 -0.00025 0.01066 -0.00416 0.00650 -0.74037 D32 1.42689 -0.00021 0.01278 -0.00536 0.00742 1.43431 D33 -2.80218 -0.00035 0.01328 -0.00937 0.00390 -2.79828 D34 1.37406 -0.00004 0.01101 -0.00098 0.01003 1.38409 D35 -2.73537 -0.00001 0.01313 -0.00217 0.01095 -2.72442 D36 -0.68125 -0.00015 0.01363 -0.00618 0.00743 -0.67382 D37 -2.85084 -0.00003 0.00965 -0.00208 0.00757 -2.84327 D38 -0.67709 0.00001 0.01177 -0.00328 0.00850 -0.66859 D39 1.37703 -0.00014 0.01227 -0.00728 0.00498 1.38201 D40 -0.88327 -0.00017 -0.00725 -0.00787 -0.01513 -0.89840 D41 -3.04342 -0.00003 -0.00911 -0.00908 -0.01821 -3.06163 D42 1.22772 -0.00023 -0.00720 -0.01081 -0.01799 1.20973 D43 -1.43834 -0.00093 -0.01796 -0.00749 -0.02546 -1.46380 D44 0.78516 -0.00005 -0.01011 -0.00366 -0.01377 0.77139 D45 2.78662 -0.00027 -0.01256 -0.00265 -0.01521 2.77141 D46 2.72761 -0.00046 -0.01917 -0.00523 -0.02442 2.70319 D47 -1.33207 0.00042 -0.01132 -0.00140 -0.01273 -1.34480 D48 0.66938 0.00019 -0.01377 -0.00039 -0.01416 0.65522 D49 0.60091 -0.00055 -0.02007 -0.00147 -0.02155 0.57936 D50 2.82442 0.00033 -0.01222 0.00236 -0.00986 2.81456 D51 -1.45731 0.00011 -0.01468 0.00337 -0.01130 -1.46861 D52 -2.72847 0.00012 -0.02648 0.04954 0.02306 -2.70541 D53 -0.56405 0.00031 -0.02401 0.04971 0.02570 -0.53834 D54 1.54216 0.00022 -0.02511 0.04913 0.02401 1.56617 D55 -3.07110 -0.00013 -0.01762 0.01555 -0.00205 -3.07314 D56 -1.02275 0.00008 -0.01589 0.01595 0.00007 -1.02268 D57 1.09321 -0.00016 -0.01850 0.01148 -0.00700 1.08621 D58 0.98651 -0.00010 -0.02539 0.01377 -0.01163 0.97488 D59 3.03486 0.00011 -0.02365 0.01416 -0.00952 3.02534 D60 -1.13237 -0.00013 -0.02627 0.00969 -0.01658 -1.14896 D61 -0.99512 -0.00019 -0.02200 0.01249 -0.00951 -1.00463 D62 1.05323 0.00002 -0.02027 0.01289 -0.00739 1.04583 D63 -3.11401 -0.00022 -0.02288 0.00842 -0.01446 -3.12847 D64 -0.97771 0.00010 0.00357 0.00820 0.01177 -0.96594 D65 1.23987 0.00042 0.01140 0.00904 0.02043 1.26030 D66 -3.02907 0.00008 0.00652 0.00782 0.01433 -3.01473 D67 -2.69695 -0.00019 -0.01171 0.01196 0.00024 -2.69671 D68 1.51202 -0.00014 -0.01248 0.01399 0.00150 1.51353 D69 -0.56405 0.00009 -0.00899 0.01505 0.00607 -0.55799 D70 -3.11502 -0.00027 -0.00012 -0.00667 -0.00680 -3.12182 D71 0.98555 -0.00177 -0.00114 -0.01249 -0.01350 0.97204 D72 -0.91816 0.00103 0.00016 -0.00152 -0.00148 -0.91965 D73 2.54861 -0.00122 0.03390 -0.07319 -0.03921 2.50940 D74 0.31225 0.00070 0.03720 -0.06375 -0.02666 0.28559 D75 -1.88120 -0.00036 0.03492 -0.06380 -0.02885 -1.91005 D76 -2.61358 0.00106 -0.03342 0.07042 0.03695 -2.57663 D77 -0.37150 -0.00081 -0.03676 0.06112 0.02443 -0.34707 D78 1.81404 0.00046 -0.03393 0.06172 0.02777 1.84181 Item Value Threshold Converged? Maximum Force 0.009076 0.002500 NO RMS Force 0.001306 0.001667 YES Maximum Displacement 0.181285 0.010000 NO RMS Displacement 0.031380 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532686 0.000000 3 C 2.507066 1.548172 0.000000 4 C 2.911892 2.592432 1.540542 0.000000 5 C 2.399615 2.945875 2.563687 1.546452 0.000000 6 C 3.064958 3.819989 3.302726 2.549016 1.533351 7 O 1.402344 2.391248 3.737854 4.195358 3.581637 8 N 2.446545 1.456378 2.481980 3.176648 3.614568 9 O 3.027128 2.451887 1.431980 2.367539 3.085695 10 O 3.707871 3.164466 2.379216 1.416529 2.471990 11 O 1.420704 2.443664 2.872655 2.472283 1.422536 12 O 3.583439 4.730700 4.556409 3.790397 2.401811 13 P 4.524105 5.766675 5.686862 5.163262 3.876201 14 O 5.505903 6.887387 6.971899 6.374413 4.952800 15 O 3.933112 5.147661 5.295875 5.229623 4.134845 16 O 5.517681 6.501666 6.060471 5.484652 4.493225 17 H 1.099999 2.164736 2.783342 3.258847 2.663837 18 H 2.131713 1.110563 2.147942 3.490262 3.872811 19 H 3.447993 2.170075 1.099526 2.137080 3.466846 20 H 3.791890 3.480138 2.134014 1.102791 2.157937 21 H 3.279561 3.849951 3.469498 2.163553 1.098146 22 H 4.059252 4.590102 3.748566 2.782181 2.168522 23 H 2.871930 3.540126 3.070391 2.838369 2.189848 24 H 1.915595 3.197609 4.382204 4.558377 3.634211 25 H 3.327393 2.046713 2.811621 3.722745 4.443211 26 H 2.523107 2.020378 3.347056 3.982611 4.102405 27 H 3.276079 2.544409 1.962121 3.222030 3.898931 28 H 4.054086 3.819187 3.196322 1.958008 2.465735 29 H 4.567802 5.845260 6.143965 6.142744 5.005785 30 H 6.398028 7.434286 7.026071 6.444593 5.420225 6 7 8 9 10 6 C 0.000000 7 O 4.266050 0.000000 8 N 4.835221 2.745119 0.000000 9 O 3.126552 4.316777 3.722498 0.000000 10 O 3.769400 4.744520 3.089890 3.553534 0.000000 11 O 2.461244 2.267345 2.946901 3.568071 3.110014 12 O 1.446606 4.439840 5.637687 4.441255 4.828247 13 P 2.658098 5.200115 6.824972 5.262233 6.317595 14 O 3.949796 5.906745 7.810323 6.668168 7.397503 15 O 3.037263 4.491087 6.350444 4.703008 6.494557 16 O 3.006709 6.431738 7.671398 5.372882 6.714805 17 H 2.732431 2.059874 3.390982 2.742736 4.347276 18 H 4.470888 2.706047 2.154552 2.542793 4.157262 19 H 4.295334 4.528639 2.621735 2.089939 2.425798 20 H 2.577943 5.146672 4.195308 2.397073 2.069869 21 H 2.126357 4.259310 4.226314 4.101254 2.576090 22 H 1.094405 5.314872 5.563633 3.462622 3.921298 23 H 1.090797 4.103323 4.787216 2.500812 4.213003 24 H 4.219866 0.971419 3.507122 4.915268 5.108817 25 H 5.623781 3.599836 1.017244 4.007153 3.498285 26 H 5.283232 2.262391 1.018116 4.461117 3.928343 27 H 3.927582 4.383116 3.835334 0.969924 4.288773 28 H 3.803516 4.999095 3.658579 4.293987 0.968060 29 H 3.978017 4.884738 7.008140 5.557114 7.377475 30 H 3.957557 7.229844 8.602792 6.306964 7.654322 11 12 13 14 15 11 O 0.000000 12 O 2.813446 0.000000 13 P 4.097064 1.577741 0.000000 14 O 4.971296 2.603630 1.475785 0.000000 15 O 4.045586 2.502317 1.627673 2.602620 0.000000 16 O 5.121148 2.498210 1.624192 2.608685 2.573820 17 H 2.067358 3.230466 3.870446 4.965469 3.029106 18 H 3.356886 5.371756 6.184884 7.335611 5.296768 19 H 3.801091 5.590345 6.756965 8.049469 6.377968 20 H 3.370163 3.946333 5.214832 6.507317 5.395612 21 H 1.995499 2.579197 4.156531 5.019720 4.762750 22 H 3.391359 2.067593 3.110362 4.378681 3.753099 23 H 2.804318 2.096592 2.781479 4.206673 2.586215 24 H 2.255893 4.078169 4.769789 5.273917 4.216705 25 H 3.923692 6.539564 7.709227 8.753150 7.163599 26 H 3.111665 5.869012 6.965663 7.812674 6.418220 27 H 4.128435 5.139761 5.804457 7.191210 4.996540 28 H 3.135627 4.651758 6.208534 7.155825 6.600328 29 H 4.754746 3.277884 2.153854 2.604316 0.969327 30 H 5.998084 3.294789 2.157569 2.632058 3.111721 16 17 18 19 20 16 O 0.000000 17 H 4.773311 0.000000 18 H 6.870187 2.378352 0.000000 19 H 7.045335 3.818540 2.592267 0.000000 20 H 5.200962 3.890229 4.213090 2.555477 0.000000 21 H 4.774213 3.652734 4.855029 4.221557 2.638364 22 H 2.917994 3.742396 5.245493 4.592938 2.382468 23 H 3.030438 2.211932 3.940556 4.100188 2.839905 24 H 6.151920 2.413236 3.617004 5.248932 5.481259 25 H 8.462392 4.156885 2.379745 2.562071 4.629953 26 H 7.985842 3.517251 2.506060 3.606413 5.040356 27 H 5.959323 2.923869 2.203103 2.393425 3.339749 28 H 6.658945 4.722645 4.880515 3.378943 2.517596 29 H 3.136135 3.682660 5.911145 7.224302 6.353336 30 H 0.969529 5.630973 7.773675 8.011141 6.141407 21 22 23 24 25 21 H 0.000000 22 H 2.454669 0.000000 23 H 3.057878 1.773420 0.000000 24 H 4.143552 5.291740 4.204146 0.000000 25 H 5.066192 6.271009 5.495943 4.430498 0.000000 26 H 4.662744 6.127732 5.231431 3.001988 1.644476 27 H 4.951798 4.347321 3.155522 5.090704 3.971588 28 H 2.145802 3.904971 4.465799 5.193098 4.189654 29 H 5.591411 4.692910 3.546240 4.522919 7.826825 30 H 5.631799 3.830560 3.984169 6.885577 9.406718 26 27 28 29 30 26 H 0.000000 27 H 4.494784 0.000000 28 H 4.349548 5.087694 0.000000 29 H 6.964483 5.757089 7.464883 0.000000 30 H 8.879120 6.857820 7.558562 3.426996 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284041 1.298986 0.133812 2 6 0 2.609879 0.741464 0.663387 3 6 0 2.462248 -0.784337 0.880120 4 6 0 1.818809 -1.529587 -0.304726 5 6 0 0.613114 -0.762227 -0.895465 6 6 0 -0.676302 -1.043908 -0.114934 7 8 0 1.457681 2.648980 -0.203729 8 7 0 3.682622 1.042645 -0.274456 9 8 0 1.620487 -1.055544 2.006376 10 8 0 2.843834 -1.765421 -1.253547 11 8 0 0.869409 0.628669 -1.048201 12 8 0 -1.752722 -0.359813 -0.797579 13 15 0 -3.074160 0.102275 -0.069883 14 8 0 -4.097747 0.766827 -0.899691 15 8 0 -2.507354 1.026658 1.144023 16 8 0 -3.575003 -1.263227 0.653003 17 1 0 0.507602 1.196992 0.906299 18 1 0 2.760920 1.191727 1.667279 19 1 0 3.460184 -1.221381 1.028695 20 1 0 1.448296 -2.489125 0.092961 21 1 0 0.442687 -1.114017 -1.921684 22 1 0 -0.894798 -2.116242 -0.123886 23 1 0 -0.607036 -0.713497 0.922307 24 1 0 0.738413 2.869006 -0.818464 25 1 0 4.588682 0.912145 0.169178 26 1 0 3.605098 2.022083 -0.541387 27 1 0 1.952833 -0.542568 2.759472 28 1 0 2.444912 -1.856858 -2.130838 29 1 0 -3.109574 1.772019 1.290186 30 1 0 -4.543602 -1.282284 0.690933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8611412 0.2724878 0.2500158 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1463.6848712512 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.97748681 A.U. after 12 cycles Convg = 0.3555D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006951848 RMS 0.000657678 Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 2.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00222 0.00278 0.00497 0.00526 0.00847 Eigenvalues --- 0.01197 0.01314 0.01364 0.01473 0.02513 Eigenvalues --- 0.03179 0.03454 0.04334 0.04548 0.04767 Eigenvalues --- 0.04859 0.04922 0.05139 0.05231 0.05378 Eigenvalues --- 0.05475 0.05593 0.05696 0.05769 0.06137 Eigenvalues --- 0.06620 0.07072 0.07356 0.07631 0.09135 Eigenvalues --- 0.10399 0.11052 0.11654 0.13740 0.13890 Eigenvalues --- 0.14268 0.14593 0.14902 0.15795 0.16001 Eigenvalues --- 0.16004 0.16023 0.16050 0.16259 0.16853 Eigenvalues --- 0.17040 0.17615 0.18762 0.19664 0.20887 Eigenvalues --- 0.21919 0.22425 0.22628 0.24728 0.25565 Eigenvalues --- 0.26744 0.27213 0.27435 0.28527 0.34238 Eigenvalues --- 0.34292 0.34375 0.34393 0.34411 0.34504 Eigenvalues --- 0.35033 0.35287 0.37731 0.38335 0.41099 Eigenvalues --- 0.41299 0.41595 0.43929 0.44130 0.46012 Eigenvalues --- 0.51341 0.51409 0.51589 0.61923 0.73038 Eigenvalues --- 0.77289 0.86300 0.98637 1.022441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.68791 -0.27618 -0.49447 -0.01505 0.20354 DIIS coeff's: 0.28549 -0.30541 0.02223 -0.15368 0.03198 DIIS coeff's: 0.01365 Cosine: 0.856 > 0.000 Length: 1.371 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04771980 RMS(Int)= 0.00299321 Iteration 2 RMS(Cart)= 0.00311335 RMS(Int)= 0.00006887 Iteration 3 RMS(Cart)= 0.00001561 RMS(Int)= 0.00006769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006769 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89636 -0.00049 0.00359 -0.00294 0.00071 2.89706 R2 2.65005 -0.00092 -0.00630 -0.00087 -0.00717 2.64288 R3 2.68474 -0.00024 -0.00006 0.00049 0.00051 2.68525 R4 2.07870 0.00033 0.00089 0.00069 0.00158 2.08028 R5 2.92562 -0.00014 -0.00192 0.00066 -0.00131 2.92431 R6 2.75216 -0.00113 -0.00226 -0.00416 -0.00643 2.74573 R7 2.09866 0.00022 0.00181 0.00034 0.00215 2.10081 R8 2.91120 -0.00031 0.00045 0.00052 0.00089 2.91209 R9 2.70605 -0.00041 0.00088 -0.00282 -0.00194 2.70411 R10 2.07780 0.00013 0.00027 0.00061 0.00088 2.07868 R11 2.92237 0.00015 -0.00248 0.00246 -0.00007 2.92230 R12 2.67685 0.00016 -0.00261 0.00001 -0.00260 2.67425 R13 2.08397 -0.00006 0.00046 -0.00045 0.00001 2.08398 R14 2.89761 -0.00035 0.00189 -0.00115 0.00074 2.89835 R15 2.68820 -0.00060 -0.00292 -0.00068 -0.00354 2.68466 R16 2.07520 0.00005 0.00038 0.00031 0.00069 2.07588 R17 2.73369 0.00014 -0.00255 -0.00081 -0.00335 2.73034 R18 2.06813 0.00003 0.00081 -0.00000 0.00081 2.06894 R19 2.06131 0.00016 0.00103 -0.00043 0.00060 2.06191 R20 1.83572 0.00023 -0.00174 0.00139 -0.00036 1.83536 R21 1.92231 -0.00021 0.00079 -0.00075 0.00004 1.92236 R22 1.92396 -0.00035 0.00053 -0.00117 -0.00064 1.92332 R23 1.83289 0.00001 -0.00051 0.00030 -0.00021 1.83268 R24 1.82937 0.00019 -0.00168 0.00123 -0.00044 1.82892 R25 2.98150 0.00695 0.00711 0.00766 0.01477 2.99627 R26 2.78883 0.00001 0.00435 -0.00052 0.00383 2.79266 R27 3.07586 -0.00039 -0.00743 -0.00285 -0.01028 3.06557 R28 3.06928 -0.00058 -0.00842 -0.00321 -0.01163 3.05765 R29 1.83176 0.00143 0.00754 -0.00015 0.00738 1.83915 R30 1.83214 0.00128 0.00726 -0.00041 0.00685 1.83900 A1 1.90311 -0.00036 -0.00200 -0.00331 -0.00527 1.89784 A2 1.94798 0.00019 0.00035 0.00097 0.00125 1.94923 A3 1.91157 -0.00023 -0.00341 0.00010 -0.00330 1.90827 A4 1.86511 0.00004 0.00178 0.00164 0.00348 1.86859 A5 1.92377 0.00037 0.00442 0.00169 0.00609 1.92986 A6 1.91190 -0.00000 -0.00092 -0.00104 -0.00197 1.90993 A7 1.90115 0.00009 -0.00183 0.00258 0.00056 1.90172 A8 1.91713 -0.00022 -0.00132 -0.00485 -0.00612 1.91101 A9 1.85720 -0.00014 -0.00196 -0.00053 -0.00246 1.85474 A10 1.94357 0.00006 -0.00363 0.00297 -0.00062 1.94295 A11 1.86085 0.00000 -0.00087 0.00318 0.00234 1.86319 A12 1.98022 0.00021 0.00941 -0.00307 0.00630 1.98652 A13 1.99207 -0.00012 -0.00054 -0.00332 -0.00420 1.98787 A14 1.93137 0.00003 0.00105 0.00062 0.00168 1.93305 A15 1.90087 0.00015 -0.00086 0.00296 0.00218 1.90305 A16 1.84187 -0.00012 -0.00038 0.00212 0.00182 1.84369 A17 1.86578 -0.00012 -0.00344 0.00243 -0.00091 1.86487 A18 1.93046 0.00018 0.00441 -0.00507 -0.00072 1.92974 A19 1.95993 -0.00017 -0.00316 -0.00042 -0.00393 1.95601 A20 1.86865 -0.00005 -0.00191 0.00074 -0.00104 1.86761 A21 1.85864 -0.00012 -0.00185 0.00235 0.00057 1.85922 A22 1.97242 0.00014 0.00452 0.00103 0.00563 1.97805 A23 1.88342 0.00009 -0.00097 0.00055 -0.00033 1.88310 A24 1.91751 0.00009 0.00320 -0.00433 -0.00119 1.91632 A25 1.94982 -0.00051 -0.00194 -0.00118 -0.00312 1.94670 A26 1.96678 0.00027 0.00234 -0.00021 0.00195 1.96873 A27 1.89549 0.00018 -0.00001 0.00315 0.00316 1.89865 A28 1.96685 0.00006 0.00221 -0.00230 -0.00005 1.96680 A29 1.86120 0.00019 -0.00207 -0.00197 -0.00407 1.85713 A30 1.81404 -0.00014 -0.00070 0.00299 0.00234 1.81638 A31 1.87406 -0.00006 -0.00139 0.00151 0.00012 1.87419 A32 1.92167 -0.00019 -0.00115 -0.00138 -0.00261 1.91907 A33 1.95519 -0.00022 0.00592 -0.00805 -0.00220 1.95300 A34 1.88698 0.00035 -0.00119 0.00640 0.00524 1.89222 A35 1.93129 0.00005 0.00207 0.00036 0.00244 1.93373 A36 1.89363 0.00009 -0.00425 0.00162 -0.00272 1.89091 A37 1.85322 0.00020 0.00582 -0.00040 0.00542 1.85864 A38 1.92699 0.00009 0.00261 0.00146 0.00407 1.93105 A39 1.88777 0.00058 0.00200 0.00625 0.00825 1.89602 A40 1.88134 0.00004 -0.00080 0.00702 0.00620 1.88754 A41 1.88503 -0.00029 0.00284 -0.00360 -0.00077 1.88427 A42 1.90133 0.00004 0.00645 -0.00192 0.00453 1.90587 A43 2.00929 -0.00018 0.00244 -0.00279 -0.00048 2.00881 A44 2.14608 -0.00095 0.00568 -0.00598 -0.00030 2.14578 A45 2.04144 -0.00095 -0.01040 -0.00674 -0.01719 2.02425 A46 1.79123 -0.00044 0.00917 -0.00379 0.00545 1.79667 A47 1.78986 -0.00050 0.00969 -0.00447 0.00529 1.79515 A48 1.98793 0.00098 0.00374 0.00620 0.01003 1.99795 A49 1.99870 0.00101 0.00246 0.00759 0.01015 2.00885 A50 1.82649 -0.00029 -0.01459 -0.00008 -0.01463 1.81186 A51 1.91008 -0.00009 -0.01120 -0.00313 -0.01433 1.89575 A52 1.91985 -0.00024 -0.00783 -0.00555 -0.01338 1.90647 D1 -3.02827 0.00002 -0.00006 -0.00083 -0.00088 -3.02914 D2 -0.89524 0.00001 -0.00656 0.00143 -0.00513 -0.90037 D3 1.25488 0.00005 0.00287 -0.00549 -0.00260 1.25228 D4 -0.97181 -0.00005 0.00111 -0.00031 0.00083 -0.97097 D5 1.16122 -0.00006 -0.00539 0.00195 -0.00342 1.15780 D6 -2.97184 -0.00002 0.00404 -0.00498 -0.00090 -2.97274 D7 1.14848 -0.00008 -0.00215 -0.00092 -0.00307 1.14541 D8 -3.00167 -0.00009 -0.00865 0.00134 -0.00733 -3.00901 D9 -0.85156 -0.00005 0.00078 -0.00558 -0.00480 -0.85636 D10 2.78469 0.00041 0.01252 0.02911 0.04158 2.82627 D11 0.67668 0.00036 0.01212 0.02885 0.04102 0.71770 D12 -1.39955 0.00013 0.00975 0.02819 0.03793 -1.36162 D13 1.08465 -0.00020 -0.00761 -0.00005 -0.00769 1.07695 D14 -3.11938 -0.00050 -0.00872 -0.00251 -0.01123 -3.13061 D15 -1.03545 -0.00003 -0.00291 -0.00010 -0.00301 -1.03846 D16 0.82818 0.00007 0.00891 -0.00003 0.00884 0.83702 D17 -1.24618 0.00028 0.00910 -0.00096 0.00813 -1.23804 D18 2.91138 -0.00005 0.00355 0.00301 0.00651 2.91790 D19 -1.28879 0.00025 0.01409 0.00242 0.01650 -1.27229 D20 2.92004 0.00046 0.01428 0.00149 0.01579 2.93583 D21 0.79442 0.00012 0.00873 0.00546 0.01417 0.80859 D22 2.82585 -0.00005 0.00525 0.00222 0.00745 2.83330 D23 0.75149 0.00016 0.00544 0.00129 0.00675 0.75823 D24 -1.37414 -0.00018 -0.00012 0.00526 0.00513 -1.36901 D25 2.87088 0.00037 0.03361 0.04694 0.08062 2.95151 D26 0.81624 -0.00008 0.03177 0.03393 0.06578 0.88202 D27 -1.30468 0.00037 0.02807 0.04886 0.07685 -1.22783 D28 2.92387 -0.00008 0.02623 0.03586 0.06201 2.98587 D29 0.79487 0.00056 0.03092 0.05300 0.08393 0.87880 D30 -1.25977 0.00012 0.02908 0.03999 0.06908 -1.19069 D31 -0.74037 0.00003 -0.01114 -0.00207 -0.01317 -0.75354 D32 1.43431 0.00006 -0.00886 -0.00052 -0.00937 1.42494 D33 -2.79828 0.00008 -0.00704 -0.00397 -0.01097 -2.80925 D34 1.38409 -0.00009 -0.01054 -0.00182 -0.01234 1.37175 D35 -2.72442 -0.00006 -0.00826 -0.00027 -0.00854 -2.73295 D36 -0.67382 -0.00003 -0.00644 -0.00372 -0.01014 -0.68396 D37 -2.84327 -0.00000 -0.00731 -0.00544 -0.01270 -2.85597 D38 -0.66859 0.00003 -0.00502 -0.00389 -0.00890 -0.67749 D39 1.38201 0.00005 -0.00320 -0.00734 -0.01050 1.37150 D40 -0.89840 -0.00023 -0.01310 -0.00778 -0.02106 -0.91946 D41 -3.06163 -0.00003 -0.01278 -0.00546 -0.01809 -3.07972 D42 1.20973 0.00009 -0.01067 -0.00702 -0.01767 1.19206 D43 -1.46380 0.00022 0.00135 0.01040 0.01172 -1.45208 D44 0.77139 0.00009 0.00458 0.00608 0.01065 0.78204 D45 2.77141 0.00019 0.00504 0.01154 0.01657 2.78798 D46 2.70319 0.00031 0.00289 0.00897 0.01188 2.71507 D47 -1.34480 0.00018 0.00612 0.00466 0.01081 -1.33399 D48 0.65522 0.00027 0.00659 0.01012 0.01672 0.67194 D49 0.57936 0.00004 -0.00338 0.01338 0.00998 0.58934 D50 2.81456 -0.00009 -0.00015 0.00907 0.00891 2.82347 D51 -1.46861 -0.00000 0.00031 0.01453 0.01483 -1.45378 D52 -2.70541 0.00033 0.07105 0.05228 0.12348 -2.58193 D53 -0.53834 0.00017 0.06864 0.05296 0.12144 -0.41690 D54 1.56617 0.00045 0.07266 0.05130 0.12397 1.69014 D55 -3.07314 -0.00021 -0.01050 -0.01221 -0.02278 -3.09592 D56 -1.02268 0.00007 -0.01332 -0.00443 -0.01786 -1.04055 D57 1.08621 -0.00009 -0.01580 -0.00870 -0.02454 1.06167 D58 0.97488 -0.00019 -0.01383 -0.00901 -0.02278 0.95210 D59 3.02534 0.00009 -0.01665 -0.00123 -0.01786 3.00748 D60 -1.14896 -0.00008 -0.01913 -0.00550 -0.02454 -1.17349 D61 -1.00463 -0.00016 -0.01293 -0.01026 -0.02317 -1.02780 D62 1.04583 0.00012 -0.01575 -0.00249 -0.01826 1.02758 D63 -3.12847 -0.00004 -0.01823 -0.00675 -0.02493 3.12979 D64 -0.96594 0.00015 0.00331 -0.00311 0.00024 -0.96570 D65 1.26030 -0.00027 0.00437 -0.00687 -0.00244 1.25786 D66 -3.01473 -0.00011 0.00257 -0.00856 -0.00592 -3.02066 D67 -2.69671 0.00001 0.03232 0.00790 0.04024 -2.65646 D68 1.51353 0.00009 0.03521 0.00527 0.04044 1.55396 D69 -0.55799 -0.00027 0.03990 -0.00081 0.03911 -0.51888 D70 -3.12182 -0.00031 -0.00554 -0.00936 -0.01490 -3.13671 D71 0.97204 -0.00062 -0.01107 -0.01009 -0.02108 0.95097 D72 -0.91965 -0.00001 -0.00122 -0.00744 -0.00875 -0.92840 D73 2.50940 -0.00040 -0.14313 -0.03641 -0.17945 2.32995 D74 0.28559 0.00051 -0.13892 -0.02902 -0.16802 0.11757 D75 -1.91005 -0.00119 -0.13394 -0.04256 -0.17652 -2.08657 D76 -2.57663 0.00038 0.13896 0.03464 0.17352 -2.40312 D77 -0.34707 -0.00057 0.13448 0.02756 0.16211 -0.18497 D78 1.84181 0.00111 0.13015 0.04028 0.17046 2.01226 Item Value Threshold Converged? Maximum Force 0.006952 0.002500 NO RMS Force 0.000658 0.001667 YES Maximum Displacement 0.353073 0.010000 NO RMS Displacement 0.048314 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533059 0.000000 3 C 2.507308 1.547479 0.000000 4 C 2.911915 2.588714 1.541014 0.000000 5 C 2.397894 2.941928 2.560666 1.546416 0.000000 6 C 3.061896 3.810787 3.289423 2.546611 1.533742 7 O 1.398550 2.384062 3.731489 4.188909 3.578627 8 N 2.438848 1.452977 2.478108 3.160022 3.599350 9 O 3.023487 2.451898 1.430953 2.368754 3.075794 10 O 3.701565 3.153113 2.377612 1.415154 2.475415 11 O 1.420973 2.445230 2.874309 2.472318 1.420661 12 O 3.558863 4.706562 4.534945 3.788086 2.400831 13 P 4.468379 5.712169 5.645018 5.157018 3.873702 14 O 5.430419 6.817724 6.921592 6.358764 4.936653 15 O 3.861772 5.064878 5.221928 5.194304 4.115097 16 O 5.475862 6.462107 6.036020 5.502316 4.508770 17 H 1.100837 2.163258 2.779895 3.260196 2.662343 18 H 2.130972 1.111701 2.149958 3.491037 3.870718 19 H 3.450301 2.171429 1.099991 2.137137 3.466319 20 H 3.795610 3.479304 2.134864 1.102794 2.157663 21 H 3.280198 3.851621 3.471895 2.166141 1.098511 22 H 4.060349 4.588130 3.745107 2.785127 2.167292 23 H 2.878133 3.526909 3.040832 2.822500 2.188880 24 H 1.915837 3.200084 4.387517 4.571667 3.650304 25 H 3.330731 2.046473 2.774623 3.657179 4.396671 26 H 2.547514 2.022876 3.351831 3.996052 4.131957 27 H 3.284806 2.552946 1.960619 3.223149 3.896092 28 H 3.974855 3.742205 3.171777 1.959617 2.445744 29 H 4.376917 5.663986 6.007921 6.045578 4.908080 30 H 6.361856 7.405524 7.007586 6.438395 5.398858 6 7 8 9 10 6 C 0.000000 7 O 4.266273 0.000000 8 N 4.818096 2.731829 0.000000 9 O 3.101641 4.309010 3.720188 0.000000 10 O 3.772024 4.729073 3.063449 3.554026 0.000000 11 O 2.460002 2.267448 2.938394 3.561697 3.109235 12 O 1.444832 4.421153 5.610685 4.402714 4.836569 13 P 2.663301 5.144816 6.771542 5.200606 6.322602 14 O 3.945746 5.824755 7.738593 6.602504 7.392950 15 O 3.036562 4.426846 6.269380 4.613970 6.461952 16 O 3.021025 6.385777 7.635286 5.323012 6.748371 17 H 2.727710 2.061504 3.383990 2.734107 4.343300 18 H 4.462267 2.696131 2.156774 2.548731 4.149038 19 H 4.282118 4.523919 2.626185 2.088897 2.426834 20 H 2.577139 5.144389 4.180439 2.403639 2.067837 21 H 2.123866 4.259856 4.218429 4.092870 2.590323 22 H 1.094834 5.316059 5.550163 3.453027 3.928203 23 H 1.091115 4.116742 4.767945 2.454887 4.199643 24 H 4.229940 0.971230 3.512597 4.907458 5.122327 25 H 5.582145 3.618252 1.017267 3.989610 3.403347 26 H 5.307825 2.279583 1.017778 4.463345 3.931011 27 H 3.910536 4.388481 3.842572 0.969814 4.285998 28 H 3.813404 4.893036 3.542150 4.290631 0.967824 29 H 3.941399 4.667589 6.808720 5.444161 7.265957 30 H 3.944295 7.190494 8.562712 6.285950 7.651145 11 12 13 14 15 11 O 0.000000 12 O 2.799999 0.000000 13 P 4.068605 1.585557 0.000000 14 O 4.922188 2.598246 1.477814 0.000000 15 O 4.007612 2.509531 1.622231 2.608055 0.000000 16 O 5.107640 2.504713 1.618040 2.613532 2.550092 17 H 2.066827 3.197171 3.799551 4.879945 2.943597 18 H 3.357847 5.342279 6.116010 7.251033 5.197546 19 H 3.806749 5.572504 6.718091 8.003559 6.301430 20 H 3.370527 3.948411 5.222048 6.508491 5.375014 21 H 1.995952 2.586258 4.170570 5.020197 4.758651 22 H 3.388128 2.070185 3.137075 4.395966 3.770597 23 H 2.812395 2.097005 2.777381 4.201186 2.582720 24 H 2.275901 4.067447 4.713719 5.185686 4.152367 25 H 3.903624 6.496545 7.648692 8.678965 7.085020 26 H 3.153162 5.888121 6.949856 7.778506 6.369550 27 H 4.132873 5.106415 5.739211 7.121753 4.903140 28 H 3.061799 4.658167 6.217719 7.147417 6.558704 29 H 4.597350 3.230432 2.141711 2.583368 0.973234 30 H 5.958896 3.253437 2.145333 2.607579 3.157939 16 17 18 19 20 16 O 0.000000 17 H 4.712922 0.000000 18 H 6.813399 2.375895 0.000000 19 H 7.024333 3.815474 2.594028 0.000000 20 H 5.235018 3.896722 4.218548 2.551390 0.000000 21 H 4.806300 3.651073 4.857316 4.228676 2.634604 22 H 2.968043 3.744631 5.247127 4.588190 2.388039 23 H 3.019365 2.220863 3.928034 4.066377 2.822732 24 H 6.104519 2.403953 3.606149 5.258689 5.495431 25 H 8.411824 4.163074 2.411443 2.517629 4.563313 26 H 7.981204 3.535407 2.489327 3.605525 5.052137 27 H 5.898443 2.928336 2.218497 2.385035 3.342602 28 H 6.724013 4.665490 4.812425 3.367661 2.564559 29 H 3.182417 3.500909 5.721148 7.087349 6.299926 30 H 0.973156 5.595648 7.746261 7.995238 6.151294 21 22 23 24 25 21 H 0.000000 22 H 2.442611 0.000000 23 H 3.055435 1.772291 0.000000 24 H 4.167546 5.301883 4.223758 0.000000 25 H 5.019631 6.224615 5.458105 4.459027 0.000000 26 H 4.704941 6.153228 5.249781 3.046260 1.647933 27 H 4.949939 4.342130 3.122064 5.091339 3.975684 28 H 2.148557 3.947134 4.456825 5.119415 4.020717 29 H 5.505727 4.703142 3.528987 4.285240 7.644409 30 H 5.600767 3.833468 3.989286 6.833314 9.358828 26 27 28 29 30 26 H 0.000000 27 H 4.497170 0.000000 28 H 4.259278 5.072966 0.000000 29 H 6.778267 5.640044 7.330370 0.000000 30 H 8.872539 6.840883 7.572642 3.570258 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248337 1.293924 0.128710 2 6 0 2.573040 0.751258 0.677295 3 6 0 2.440771 -0.775620 0.891390 4 6 0 1.834093 -1.524352 -0.311135 5 6 0 0.622863 -0.773828 -0.912000 6 6 0 -0.667551 -1.079190 -0.141317 7 8 0 1.417535 2.642353 -0.201523 8 7 0 3.646438 1.063603 -0.250821 9 8 0 1.578595 -1.059786 1.997522 10 8 0 2.881222 -1.732972 -1.239929 11 8 0 0.856514 0.619735 -1.059191 12 8 0 -1.744449 -0.386973 -0.811143 13 15 0 -3.053688 0.101143 -0.061727 14 8 0 -4.060143 0.788158 -0.897785 15 8 0 -2.463309 0.999163 1.153447 16 8 0 -3.572863 -1.245403 0.669933 17 1 0 0.463150 1.178051 0.891533 18 1 0 2.703012 1.205843 1.683447 19 1 0 3.440434 -1.202046 1.061142 20 1 0 1.475649 -2.494445 0.071740 21 1 0 0.461721 -1.127591 -1.939429 22 1 0 -0.875404 -2.153689 -0.171501 23 1 0 -0.600035 -0.771751 0.903410 24 1 0 0.686436 2.874122 -0.797395 25 1 0 4.552248 0.874291 0.171674 26 1 0 3.602929 2.055073 -0.476578 27 1 0 1.898691 -0.557545 2.762918 28 1 0 2.519103 -1.714396 -2.137263 29 1 0 -2.962492 1.833638 1.194086 30 1 0 -4.539325 -1.309252 0.575552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8625447 0.2758457 0.2531322 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1467.4349108830 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.97806357 A.U. after 12 cycles Convg = 0.4370D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003955561 RMS 0.000621801 Step number 12 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 5.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00114 0.00291 0.00464 0.00501 0.00842 Eigenvalues --- 0.01159 0.01314 0.01364 0.01574 0.02499 Eigenvalues --- 0.03198 0.03455 0.04178 0.04559 0.04783 Eigenvalues --- 0.04868 0.04899 0.05172 0.05195 0.05410 Eigenvalues --- 0.05475 0.05608 0.05732 0.05803 0.06161 Eigenvalues --- 0.06603 0.07153 0.07336 0.07621 0.09179 Eigenvalues --- 0.10432 0.11007 0.11605 0.13805 0.13872 Eigenvalues --- 0.14300 0.14568 0.15374 0.15781 0.16000 Eigenvalues --- 0.16003 0.16019 0.16090 0.16394 0.16842 Eigenvalues --- 0.17111 0.17612 0.18745 0.19674 0.20755 Eigenvalues --- 0.21853 0.22432 0.22710 0.24581 0.25726 Eigenvalues --- 0.26735 0.27226 0.27449 0.28712 0.34224 Eigenvalues --- 0.34356 0.34377 0.34408 0.34420 0.34524 Eigenvalues --- 0.35045 0.35273 0.37880 0.38449 0.41210 Eigenvalues --- 0.41421 0.41986 0.43927 0.44107 0.46437 Eigenvalues --- 0.51341 0.51396 0.51590 0.61195 0.77259 Eigenvalues --- 0.77939 0.84441 0.98638 1.033481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.96021 0.75117 -0.45173 -0.36307 0.51403 DIIS coeff's: -0.17500 0.16593 -0.23931 -0.11911 -0.06689 DIIS coeff's: 0.01797 0.00579 Cosine: 0.630 > 0.000 Length: 1.141 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.04405546 RMS(Int)= 0.00354481 Iteration 2 RMS(Cart)= 0.00346514 RMS(Int)= 0.00008116 Iteration 3 RMS(Cart)= 0.00001805 RMS(Int)= 0.00008000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89706 0.00004 0.00348 -0.00343 0.00011 2.89717 R2 2.64288 0.00103 -0.00228 0.00010 -0.00218 2.64070 R3 2.68525 0.00006 0.00103 -0.00050 0.00063 2.68588 R4 2.08028 -0.00013 0.00012 0.00034 0.00046 2.08074 R5 2.92431 0.00011 -0.00111 0.00010 -0.00106 2.92325 R6 2.74573 0.00040 -0.00143 -0.00174 -0.00317 2.74255 R7 2.10081 -0.00010 0.00091 0.00026 0.00117 2.10198 R8 2.91209 0.00012 0.00203 -0.00144 0.00049 2.91259 R9 2.70411 0.00007 -0.00018 -0.00100 -0.00118 2.70293 R10 2.07868 -0.00001 0.00007 0.00045 0.00052 2.07920 R11 2.92230 -0.00024 -0.00196 0.00093 -0.00108 2.92123 R12 2.67425 0.00113 -0.00261 0.00345 0.00085 2.67510 R13 2.08398 -0.00024 0.00000 -0.00064 -0.00064 2.08334 R14 2.89835 0.00048 0.00205 -0.00037 0.00168 2.90004 R15 2.68466 0.00018 -0.00161 0.00026 -0.00129 2.68337 R16 2.07588 -0.00001 0.00035 0.00012 0.00047 2.07636 R17 2.73034 0.00007 0.00087 -0.00149 -0.00062 2.72972 R18 2.06894 -0.00009 0.00037 -0.00017 0.00020 2.06914 R19 2.06191 0.00004 0.00072 -0.00049 0.00023 2.06214 R20 1.83536 0.00027 -0.00077 0.00104 0.00027 1.83563 R21 1.92236 -0.00032 0.00040 -0.00113 -0.00073 1.92162 R22 1.92332 -0.00051 0.00041 -0.00193 -0.00152 1.92180 R23 1.83268 0.00016 -0.00019 0.00035 0.00015 1.83283 R24 1.82892 0.00007 -0.00081 0.00045 -0.00037 1.82855 R25 2.99627 0.00396 0.00643 0.00802 0.01445 3.01072 R26 2.79266 -0.00248 0.00279 -0.00201 0.00078 2.79345 R27 3.06557 0.00277 -0.00092 -0.00135 -0.00227 3.06331 R28 3.05765 0.00276 -0.00182 -0.00167 -0.00349 3.05416 R29 1.83915 -0.00196 0.00532 -0.00228 0.00304 1.84219 R30 1.83900 -0.00190 0.00510 -0.00232 0.00278 1.84178 A1 1.89784 0.00021 0.00073 -0.00297 -0.00218 1.89566 A2 1.94923 -0.00006 0.00070 -0.00074 -0.00016 1.94907 A3 1.90827 0.00019 -0.00217 0.00270 0.00053 1.90880 A4 1.86859 -0.00023 0.00105 -0.00111 0.00000 1.86860 A5 1.92986 -0.00014 0.00178 0.00134 0.00308 1.93294 A6 1.90993 0.00002 -0.00191 0.00069 -0.00122 1.90871 A7 1.90172 0.00005 -0.00116 0.00037 -0.00104 1.90068 A8 1.91101 0.00001 -0.00006 -0.00282 -0.00286 1.90815 A9 1.85474 0.00002 -0.00105 -0.00040 -0.00137 1.85337 A10 1.94295 0.00006 -0.00297 0.00360 0.00067 1.94362 A11 1.86319 -0.00009 0.00005 0.00062 0.00075 1.86394 A12 1.98652 -0.00006 0.00514 -0.00142 0.00368 1.99019 A13 1.98787 -0.00025 -0.00106 -0.00515 -0.00659 1.98128 A14 1.93305 -0.00009 0.00057 0.00041 0.00102 1.93407 A15 1.90305 0.00005 -0.00115 0.00267 0.00162 1.90467 A16 1.84369 0.00028 0.00123 0.00225 0.00357 1.84726 A17 1.86487 -0.00002 -0.00140 -0.00003 -0.00132 1.86355 A18 1.92974 0.00004 0.00202 -0.00021 0.00174 1.93148 A19 1.95601 0.00018 -0.00209 0.00028 -0.00222 1.95378 A20 1.86761 0.00020 -0.00072 0.00165 0.00107 1.86869 A21 1.85922 0.00004 0.00048 0.00165 0.00223 1.86145 A22 1.97805 -0.00025 0.00195 0.00058 0.00261 1.98066 A23 1.88310 -0.00013 0.00072 -0.00226 -0.00142 1.88168 A24 1.91632 -0.00003 -0.00037 -0.00185 -0.00230 1.91402 A25 1.94670 -0.00017 -0.00229 0.00065 -0.00161 1.94509 A26 1.96873 -0.00004 0.00022 0.00074 0.00078 1.96951 A27 1.89865 -0.00018 0.00095 -0.00205 -0.00108 1.89757 A28 1.96680 0.00022 0.00065 0.00250 0.00325 1.97005 A29 1.85713 0.00022 0.00007 -0.00158 -0.00157 1.85556 A30 1.81638 -0.00003 0.00069 -0.00073 0.00001 1.81639 A31 1.87419 0.00055 0.00098 0.00026 0.00124 1.87542 A32 1.91907 -0.00024 -0.00197 -0.00093 -0.00294 1.91613 A33 1.95300 -0.00021 0.00276 -0.00462 -0.00190 1.95110 A34 1.89222 -0.00036 -0.00198 0.00125 -0.00072 1.89149 A35 1.93373 0.00001 0.00205 0.00245 0.00450 1.93823 A36 1.89091 0.00023 -0.00190 0.00172 -0.00021 1.89071 A37 1.85864 -0.00001 0.00119 0.00146 0.00265 1.86128 A38 1.93105 0.00021 0.00270 0.00216 0.00483 1.93589 A39 1.89602 0.00019 0.00182 0.00494 0.00674 1.90275 A40 1.88754 -0.00001 0.00061 0.00531 0.00588 1.89342 A41 1.88427 0.00010 0.00020 0.00052 0.00072 1.88498 A42 1.90587 0.00001 0.00308 0.00131 0.00439 1.91026 A43 2.00881 -0.00009 0.00315 -0.00344 -0.00045 2.00836 A44 2.14578 -0.00156 0.00067 -0.00755 -0.00688 2.13890 A45 2.02425 -0.00078 -0.00799 -0.00439 -0.01239 2.01186 A46 1.79667 0.00102 0.00953 -0.00036 0.00932 1.80599 A47 1.79515 0.00080 0.00962 -0.00172 0.00805 1.80320 A48 1.99795 -0.00017 0.00089 0.00318 0.00409 2.00204 A49 2.00885 0.00001 0.00037 0.00506 0.00546 2.01431 A50 1.81186 -0.00071 -0.01155 -0.00252 -0.01409 1.79777 A51 1.89575 0.00123 -0.01500 0.00568 -0.00932 1.88643 A52 1.90647 0.00106 -0.01294 0.00347 -0.00947 1.89700 D1 -3.02914 -0.00003 0.00071 -0.00484 -0.00411 -3.03325 D2 -0.90037 0.00009 -0.00380 -0.00193 -0.00573 -0.90609 D3 1.25228 0.00004 0.00173 -0.00554 -0.00378 1.24850 D4 -0.97097 -0.00022 0.00291 -0.00851 -0.00557 -0.97655 D5 1.15780 -0.00010 -0.00160 -0.00561 -0.00719 1.15061 D6 -2.97274 -0.00015 0.00393 -0.00921 -0.00524 -2.97798 D7 1.14541 -0.00010 -0.00055 -0.00629 -0.00685 1.13856 D8 -3.00901 0.00001 -0.00506 -0.00338 -0.00847 -3.01747 D9 -0.85636 -0.00003 0.00047 -0.00699 -0.00652 -0.86288 D10 2.82627 0.00002 -0.00603 0.03087 0.02478 2.85105 D11 0.71770 0.00011 -0.00794 0.03405 0.02619 0.74389 D12 -1.36162 0.00030 -0.00717 0.03313 0.02593 -1.33569 D13 1.07695 0.00008 -0.00732 0.00195 -0.00543 1.07152 D14 -3.13061 0.00015 -0.00538 -0.00278 -0.00817 -3.13878 D15 -1.03846 -0.00014 -0.00372 -0.00144 -0.00517 -1.04363 D16 0.83702 0.00009 0.00717 0.00756 0.01469 0.85171 D17 -1.23804 -0.00004 0.00597 0.00785 0.01383 -1.22421 D18 2.91790 -0.00006 0.00388 0.00608 0.00992 2.92782 D19 -1.27229 -0.00001 0.00999 0.00855 0.01851 -1.25378 D20 2.93583 -0.00013 0.00879 0.00884 0.01766 2.95349 D21 0.80859 -0.00015 0.00670 0.00707 0.01375 0.82234 D22 2.83330 0.00009 0.00542 0.00760 0.01297 2.84627 D23 0.75823 -0.00003 0.00422 0.00789 0.01212 0.77035 D24 -1.36901 -0.00006 0.00213 0.00612 0.00821 -1.36080 D25 2.95151 0.00024 0.01309 0.05763 0.07080 3.02231 D26 0.88202 0.00001 0.00959 0.04685 0.05650 0.93852 D27 -1.22783 0.00035 0.00958 0.05853 0.06804 -1.15978 D28 2.98587 0.00012 0.00608 0.04776 0.05374 3.03961 D29 0.87880 0.00023 0.01114 0.06102 0.07217 0.95097 D30 -1.19069 0.00000 0.00764 0.05024 0.05787 -1.13282 D31 -0.75354 -0.00008 -0.01163 -0.00442 -0.01599 -0.76953 D32 1.42494 -0.00013 -0.01108 -0.00235 -0.01340 1.41154 D33 -2.80925 -0.00005 -0.01164 -0.00285 -0.01442 -2.82367 D34 1.37175 -0.00015 -0.01079 -0.00545 -0.01623 1.35552 D35 -2.73295 -0.00021 -0.01024 -0.00337 -0.01363 -2.74659 D36 -0.68396 -0.00012 -0.01081 -0.00388 -0.01466 -0.69862 D37 -2.85597 0.00002 -0.00855 -0.00460 -0.01311 -2.86908 D38 -0.67749 -0.00003 -0.00800 -0.00252 -0.01051 -0.68801 D39 1.37150 0.00005 -0.00856 -0.00303 -0.01154 1.35997 D40 -0.91946 -0.00007 -0.00665 -0.00911 -0.01594 -0.93539 D41 -3.07972 0.00011 -0.00646 -0.00451 -0.01078 -3.09050 D42 1.19206 -0.00004 -0.00644 -0.00560 -0.01204 1.18002 D43 -1.45208 -0.00002 0.00701 -0.00171 0.00529 -1.44679 D44 0.78204 0.00010 0.00617 0.00286 0.00902 0.79106 D45 2.78798 -0.00007 0.00772 0.00111 0.00881 2.79679 D46 2.71507 -0.00023 0.00810 -0.00451 0.00363 2.71869 D47 -1.33399 -0.00011 0.00726 0.00006 0.00736 -1.32663 D48 0.67194 -0.00029 0.00882 -0.00169 0.00715 0.67909 D49 0.58934 0.00006 0.00683 -0.00095 0.00586 0.59521 D50 2.82347 0.00018 0.00599 0.00363 0.00960 2.83306 D51 -1.45378 0.00000 0.00755 0.00188 0.00938 -1.44440 D52 -2.58193 0.00073 0.07684 0.09108 0.16810 -2.41383 D53 -0.41690 0.00094 0.07493 0.09302 0.16777 -0.24913 D54 1.69014 0.00059 0.07687 0.08919 0.16606 1.85620 D55 -3.09592 0.00030 0.00693 0.00823 0.01507 -3.08085 D56 -1.04055 0.00006 0.00406 0.00936 0.01332 -1.02723 D57 1.06167 0.00004 0.00204 0.00787 0.00983 1.07150 D58 0.95210 0.00031 0.00797 0.00461 0.01266 0.96477 D59 3.00748 0.00007 0.00511 0.00574 0.01091 3.01839 D60 -1.17349 0.00006 0.00309 0.00424 0.00742 -1.16607 D61 -1.02780 0.00011 0.00676 0.00515 0.01193 -1.01587 D62 1.02758 -0.00013 0.00390 0.00628 0.01018 1.03776 D63 3.12979 -0.00014 0.00188 0.00478 0.00669 3.13648 D64 -0.96570 -0.00002 0.00199 0.00078 0.00282 -0.96288 D65 1.25786 -0.00011 -0.00046 0.00442 0.00403 1.26189 D66 -3.02066 0.00024 0.00033 0.00331 0.00371 -3.01695 D67 -2.65646 -0.00038 0.03550 -0.00364 0.03185 -2.62461 D68 1.55396 -0.00021 0.03841 -0.00336 0.03503 1.58900 D69 -0.51888 -0.00028 0.04074 -0.00767 0.03308 -0.48579 D70 -3.13671 -0.00032 -0.00451 -0.01186 -0.01636 3.13011 D71 0.95097 -0.00039 -0.00803 -0.01287 -0.02080 0.93017 D72 -0.92840 -0.00019 -0.00154 -0.00951 -0.01117 -0.93957 D73 2.32995 -0.00049 -0.14762 -0.03579 -0.18328 2.14668 D74 0.11757 -0.00014 -0.14509 -0.03197 -0.17707 -0.05950 D75 -2.08657 0.00048 -0.13743 -0.03856 -0.17611 -2.26268 D76 -2.40312 0.00049 0.14368 0.03359 0.17712 -2.22599 D77 -0.18497 0.00011 0.14098 0.02992 0.17093 -0.01404 D78 2.01226 -0.00064 0.13354 0.03533 0.16898 2.18124 Item Value Threshold Converged? Maximum Force 0.003956 0.002500 NO RMS Force 0.000622 0.001667 YES Maximum Displacement 0.328700 0.010000 NO RMS Displacement 0.044253 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533119 0.000000 3 C 2.505968 1.546919 0.000000 4 C 2.910105 2.582897 1.541275 0.000000 5 C 2.397252 2.938267 2.558491 1.545846 0.000000 6 C 3.067227 3.811015 3.282816 2.545476 1.534633 7 O 1.397399 2.381340 3.728371 4.183696 3.576998 8 N 2.435082 1.451297 2.476837 3.142052 3.584656 9 O 3.014220 2.451785 1.430328 2.371677 3.066487 10 O 3.694795 3.140097 2.379119 1.415602 2.477412 11 O 1.421305 2.445419 2.875933 2.471918 1.419978 12 O 3.578742 4.719078 4.535510 3.787301 2.402391 13 P 4.465295 5.707057 5.633602 5.155023 3.872156 14 O 5.424492 6.810299 6.907737 6.349894 4.927120 15 O 3.845074 5.050015 5.203518 5.185540 4.104329 16 O 5.471253 6.455430 6.027180 5.516938 4.525646 17 H 1.101082 2.163884 2.775614 3.260724 2.663031 18 H 2.130419 1.112320 2.150493 3.489687 3.870313 19 H 3.451233 2.172344 1.100267 2.136564 3.465778 20 H 3.797894 3.478054 2.136546 1.102456 2.155851 21 H 3.279855 3.847950 3.471320 2.165022 1.098762 22 H 4.060998 4.579331 3.727570 2.775169 2.166015 23 H 2.879892 3.526838 3.033661 2.824050 2.188415 24 H 1.916729 3.202384 4.390421 4.578104 3.659783 25 H 3.333879 2.047956 2.745589 3.594822 4.351743 26 H 2.572583 2.025462 3.355635 4.001802 4.154503 27 H 3.284096 2.560414 1.960609 3.225996 3.892222 28 H 3.866725 3.630427 3.131739 1.962766 2.423976 29 H 4.227801 5.537165 5.906741 5.949274 4.795405 30 H 6.354672 7.395955 6.983897 6.405800 5.361021 6 7 8 9 10 6 C 0.000000 7 O 4.273667 0.000000 8 N 4.808824 2.727832 0.000000 9 O 3.084578 4.299254 3.720314 0.000000 10 O 3.773954 4.716050 3.033736 3.559687 0.000000 11 O 2.462852 2.266796 2.930492 3.552743 3.107861 12 O 1.444505 4.447927 5.613418 4.389974 4.837863 13 P 2.664837 5.147163 6.760549 5.174166 6.323882 14 O 3.941231 5.825615 7.723738 6.575420 7.385907 15 O 3.037347 4.413269 6.248959 4.585692 6.451662 16 O 3.036107 6.382589 7.626894 5.293550 6.771954 17 H 2.734825 2.062845 3.381667 2.719817 4.339917 18 H 4.467295 2.690634 2.158296 2.554629 4.138333 19 H 4.273817 4.523494 2.632457 2.089792 2.431227 20 H 2.575481 5.143375 4.164758 2.415587 2.066329 21 H 2.123625 4.258420 4.201992 4.085128 2.594312 22 H 1.094940 5.319826 5.530834 3.428335 3.923862 23 H 1.091237 4.120058 4.760618 2.436492 4.202022 24 H 4.241539 0.971371 3.518992 4.895119 5.127344 25 H 5.549005 3.638941 1.016880 3.979361 3.311521 26 H 5.334308 2.305234 1.016974 4.465316 3.923010 27 H 3.900314 4.387719 3.852546 0.969894 4.289435 28 H 3.826070 4.753993 3.380844 4.280017 0.967629 29 H 3.883045 4.498911 6.658139 5.370515 7.151252 30 H 3.911805 7.192712 8.536928 6.263287 7.614471 11 12 13 14 15 11 O 0.000000 12 O 2.811852 0.000000 13 P 4.064181 1.593204 0.000000 14 O 4.910807 2.595045 1.478229 0.000000 15 O 3.989133 2.523831 1.621031 2.610783 0.000000 16 O 5.113864 2.517237 1.616192 2.616798 2.533560 17 H 2.066427 3.219367 3.795507 4.875261 2.927938 18 H 3.358280 5.360450 6.113687 7.247860 5.186799 19 H 3.812241 5.571561 6.705957 7.989738 6.282091 20 H 3.370101 3.942379 5.223037 6.501716 5.375789 21 H 1.995567 2.581161 4.171452 5.010196 4.749342 22 H 3.389218 2.069457 3.152769 4.405551 3.783313 23 H 2.811209 2.099968 2.770886 4.193081 2.578780 24 H 2.287035 4.097720 4.711770 5.181492 4.125544 25 H 3.882420 6.481107 7.630105 8.659368 7.070851 26 H 3.187406 5.935496 6.977700 7.806932 6.378579 27 H 4.131683 5.103562 5.718210 7.102162 4.880705 28 H 2.967436 4.653903 6.213010 7.124927 6.516328 29 H 4.441009 3.176411 2.135216 2.576255 0.974845 30 H 5.929300 3.204595 2.138111 2.595790 3.205934 16 17 18 19 20 16 O 0.000000 17 H 4.700734 0.000000 18 H 6.803314 2.377819 0.000000 19 H 7.013657 3.811536 2.592494 0.000000 20 H 5.255594 3.903289 4.224414 2.547378 0.000000 21 H 4.834320 3.652081 4.856411 4.230615 2.628283 22 H 3.007864 3.748250 5.243548 4.565989 2.374007 23 H 3.013462 2.224125 3.933337 4.056982 2.829761 24 H 6.099006 2.397303 3.599676 5.266218 5.503353 25 H 8.388805 4.170385 2.440059 2.484640 4.501175 26 H 8.005279 3.556090 2.475119 3.604180 5.057266 27 H 5.865148 2.922211 2.232374 2.382171 3.351603 28 H 6.779692 4.586563 4.708999 3.341889 2.625013 29 H 3.229932 3.374954 5.612175 6.988125 6.239729 30 H 0.974629 5.600745 7.754101 7.967057 6.119491 21 22 23 24 25 21 H 0.000000 22 H 2.443553 0.000000 23 H 3.054652 1.772343 0.000000 24 H 4.181059 5.313785 4.224832 0.000000 25 H 4.965529 6.171318 5.436801 4.483259 0.000000 26 H 4.730205 6.169374 5.269955 3.089212 1.650467 27 H 4.946791 4.321702 3.110548 5.084968 3.987895 28 H 2.154934 3.999041 4.456247 5.005310 3.815553 29 H 5.390513 4.684291 3.486302 4.085782 7.515044 30 H 5.548391 3.803317 3.978244 6.827449 9.321253 26 27 28 29 30 26 H 0.000000 27 H 4.500534 0.000000 28 H 4.114219 5.046401 0.000000 29 H 6.644540 5.578229 7.161633 0.000000 30 H 8.886854 6.832333 7.558806 3.712886 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247222 1.291891 0.138445 2 6 0 2.570198 0.741697 0.683857 3 6 0 2.429070 -0.784165 0.895480 4 6 0 1.834015 -1.521283 -0.320289 5 6 0 0.622638 -0.768279 -0.916266 6 6 0 -0.668217 -1.086334 -0.149694 7 8 0 1.423958 2.640038 -0.184024 8 7 0 3.639146 1.049478 -0.248283 9 8 0 1.553118 -1.066562 1.990377 10 8 0 2.888028 -1.715626 -1.245069 11 8 0 0.853577 0.626015 -1.053931 12 8 0 -1.750899 -0.408629 -0.824311 13 15 0 -3.051944 0.101530 -0.059248 14 8 0 -4.052268 0.787876 -0.903902 15 8 0 -2.451733 1.002117 1.147579 16 8 0 -3.579035 -1.222775 0.702636 17 1 0 0.460702 1.172757 0.899743 18 1 0 2.702922 1.194945 1.690934 19 1 0 3.424825 -1.217160 1.073173 20 1 0 1.477065 -2.497915 0.046025 21 1 0 0.463442 -1.115687 -1.946432 22 1 0 -0.862247 -2.163482 -0.181319 23 1 0 -0.604587 -0.779645 0.895625 24 1 0 0.682503 2.887703 -0.760625 25 1 0 4.543927 0.795423 0.140138 26 1 0 3.637885 2.049032 -0.435704 27 1 0 1.873772 -0.578049 2.764477 28 1 0 2.567442 -1.538952 -2.140790 29 1 0 -2.830933 1.897223 1.074677 30 1 0 -4.519107 -1.356270 0.482758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8648481 0.2763756 0.2539099 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1468.4422889067 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.97860022 A.U. after 12 cycles Convg = 0.4753D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003309399 RMS 0.000763393 Step number 13 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 5.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.37535 0.00002 0.00297 0.00458 0.00507 Eigenvalues --- 0.00844 0.01165 0.01312 0.01361 0.02384 Eigenvalues --- 0.03072 0.03199 0.03467 0.04332 0.04649 Eigenvalues --- 0.04777 0.04890 0.05130 0.05185 0.05356 Eigenvalues --- 0.05475 0.05537 0.05729 0.05814 0.06149 Eigenvalues --- 0.06558 0.06726 0.07292 0.07382 0.08712 Eigenvalues --- 0.09248 0.10559 0.10981 0.11673 0.13861 Eigenvalues --- 0.13878 0.14280 0.14557 0.15768 0.15919 Eigenvalues --- 0.15995 0.16012 0.16068 0.16171 0.16679 Eigenvalues --- 0.16893 0.17110 0.17814 0.18760 0.20612 Eigenvalues --- 0.20872 0.21789 0.22459 0.23969 0.25680 Eigenvalues --- 0.26661 0.27219 0.27293 0.28618 0.31980 Eigenvalues --- 0.34263 0.34368 0.34380 0.34409 0.34510 Eigenvalues --- 0.34722 0.35048 0.36990 0.38196 0.40730 Eigenvalues --- 0.41197 0.41463 0.43540 0.43996 0.45069 Eigenvalues --- 0.51203 0.51362 0.51584 0.57062 0.66125 Eigenvalues --- 0.77288 0.82507 0.98614 1.015571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.375349 Eigenvector: 1 R1 0.00256 R2 -0.10563 R3 -0.06521 R4 0.01970 R5 -0.03798 R6 -0.12029 R7 0.04050 R8 -0.04896 R9 0.00267 R10 0.02150 R11 -0.00574 R12 0.01296 R13 0.05932 R14 0.05939 R15 -0.11669 R16 0.02938 R17 0.04430 R18 0.00583 R19 0.02109 R20 0.04217 R21 -0.02443 R22 -0.06192 R23 0.00893 R24 0.02352 R25 0.36464 R26 0.04494 R27 0.04159 R28 0.01739 R29 0.17007 R30 0.15536 A1 0.01345 A2 0.02463 A3 -0.02043 A4 -0.06315 A5 0.03725 A6 0.00874 A7 -0.01140 A8 0.01652 A9 -0.03608 A10 -0.00071 A11 -0.00777 A12 0.03569 A13 -0.02511 A14 0.01235 A15 0.01649 A16 -0.02837 A17 -0.02242 A18 0.04682 A19 -0.02121 A20 -0.09135 A21 -0.04524 A22 0.05194 A23 -0.00669 A24 0.11077 A25 -0.14991 A26 0.06541 A27 0.04195 A28 0.08437 A29 0.02305 A30 -0.05989 A31 0.00153 A32 -0.02145 A33 -0.05629 A34 -0.01497 A35 0.07543 A36 0.01575 A37 0.01742 A38 0.06590 A39 0.07571 A40 0.00557 A41 -0.02801 A42 0.07454 A43 -0.04547 A44 -0.05592 A45 0.13022 A46 -0.13239 A47 -0.22117 A48 -0.09558 A49 -0.01503 A50 0.33201 A51 -0.08836 A52 -0.13011 D1 0.01263 D2 0.01488 D3 0.04548 D4 -0.04191 D5 -0.03965 D6 -0.00905 D7 -0.02871 D8 -0.02646 D9 0.00414 D10 0.05364 D11 0.05302 D12 0.05971 D13 -0.01730 D14 -0.02621 D15 -0.01356 D16 0.02625 D17 0.07084 D18 -0.00670 D19 0.01362 D20 0.05822 D21 -0.01933 D22 -0.02523 D23 0.01937 D24 -0.05818 D25 0.06703 D26 -0.02801 D27 0.06324 D28 -0.03180 D29 0.07832 D30 -0.01672 D31 -0.00149 D32 -0.01438 D33 0.04594 D34 -0.02074 D35 -0.03363 D36 0.02669 D37 0.00835 D38 -0.00453 D39 0.05579 D40 -0.03615 D41 0.00549 D42 0.02447 D43 -0.03229 D44 0.01072 D45 0.00067 D46 0.06564 D47 0.10865 D48 0.09861 D49 -0.10350 D50 -0.06049 D51 -0.07054 D52 -0.23558 D53 -0.29500 D54 -0.18927 D55 0.04888 D56 0.02023 D57 -0.01095 D58 0.01606 D59 -0.01259 D60 -0.04377 D61 0.03175 D62 0.00310 D63 -0.02807 D64 0.02286 D65 -0.05622 D66 -0.02394 D67 -0.00459 D68 0.02802 D69 -0.02657 D70 -0.06244 D71 0.07674 D72 -0.16681 D73 -0.02670 D74 -0.03234 D75 -0.19931 D76 0.05044 D77 0.03767 D78 0.15631 Cosine: 0.867 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.05767554 RMS(Int)= 0.01140915 Iteration 2 RMS(Cart)= 0.01066405 RMS(Int)= 0.00031349 Iteration 3 RMS(Cart)= 0.00029541 RMS(Int)= 0.00006055 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89717 0.00010 0.00000 0.00005 0.00005 2.89722 R2 2.64070 0.00164 0.00000 -0.00126 -0.00126 2.63945 R3 2.68588 0.00043 0.00000 0.00128 0.00131 2.68718 R4 2.08074 -0.00024 0.00000 0.00058 0.00058 2.08132 R5 2.92325 0.00031 0.00000 -0.00127 -0.00131 2.92194 R6 2.74255 0.00097 0.00000 -0.00470 -0.00470 2.73785 R7 2.10198 -0.00029 0.00000 0.00172 0.00172 2.10370 R8 2.91259 0.00045 0.00000 0.00219 0.00216 2.91474 R9 2.70293 0.00004 0.00000 -0.00198 -0.00198 2.70095 R10 2.07920 -0.00012 0.00000 0.00069 0.00069 2.07989 R11 2.92123 -0.00020 0.00000 -0.00154 -0.00153 2.91970 R12 2.67510 0.00103 0.00000 0.00355 0.00355 2.67865 R13 2.08334 -0.00055 0.00000 -0.00232 -0.00232 2.08102 R14 2.90004 0.00027 0.00000 0.00342 0.00342 2.90345 R15 2.68337 0.00081 0.00000 -0.00070 -0.00066 2.68271 R16 2.07636 -0.00017 0.00000 0.00027 0.00027 2.07663 R17 2.72972 -0.00013 0.00000 -0.00021 -0.00021 2.72951 R18 2.06914 -0.00013 0.00000 0.00002 0.00002 2.06916 R19 2.06214 -0.00010 0.00000 0.00002 0.00002 2.06216 R20 1.83563 -0.00000 0.00000 0.00028 0.00028 1.83591 R21 1.92162 -0.00019 0.00000 -0.00178 -0.00178 1.91984 R22 1.92180 -0.00018 0.00000 -0.00305 -0.00305 1.91875 R23 1.83283 0.00012 0.00000 0.00045 0.00045 1.83329 R24 1.82855 -0.00008 0.00000 -0.00070 -0.00070 1.82785 R25 3.01072 0.00118 0.00000 0.02557 0.02557 3.03629 R26 2.79345 -0.00306 0.00000 -0.00207 -0.00207 2.79138 R27 3.06331 0.00291 0.00000 0.00126 0.00126 3.06457 R28 3.05416 0.00312 0.00000 -0.00016 -0.00016 3.05400 R29 1.84219 -0.00331 0.00000 0.00121 0.00121 1.84340 R30 1.84178 -0.00314 0.00000 0.00102 0.00102 1.84280 A1 1.89566 0.00015 0.00000 -0.00417 -0.00414 1.89152 A2 1.94907 -0.00020 0.00000 -0.00195 -0.00203 1.94705 A3 1.90880 0.00031 0.00000 0.00332 0.00333 1.91213 A4 1.86860 0.00003 0.00000 -0.00126 -0.00125 1.86735 A5 1.93294 -0.00029 0.00000 0.00598 0.00598 1.93892 A6 1.90871 -0.00001 0.00000 -0.00193 -0.00190 1.90681 A7 1.90068 0.00012 0.00000 -0.00186 -0.00198 1.89870 A8 1.90815 -0.00006 0.00000 -0.00396 -0.00393 1.90422 A9 1.85337 0.00014 0.00000 -0.00400 -0.00396 1.84941 A10 1.94362 0.00006 0.00000 0.00218 0.00221 1.94583 A11 1.86394 -0.00009 0.00000 0.00016 0.00016 1.86410 A12 1.99019 -0.00016 0.00000 0.00699 0.00695 1.99715 A13 1.98128 -0.00016 0.00000 -0.01279 -0.01292 1.96836 A14 1.93407 -0.00015 0.00000 0.00129 0.00133 1.93540 A15 1.90467 -0.00001 0.00000 0.00282 0.00280 1.90747 A16 1.84726 0.00041 0.00000 0.00754 0.00758 1.85484 A17 1.86355 0.00005 0.00000 -0.00460 -0.00458 1.85897 A18 1.93148 -0.00012 0.00000 0.00587 0.00584 1.93733 A19 1.95378 0.00026 0.00000 -0.00315 -0.00327 1.95051 A20 1.86869 0.00053 0.00000 0.00292 0.00297 1.87166 A21 1.86145 0.00018 0.00000 0.00167 0.00169 1.86313 A22 1.98066 -0.00046 0.00000 0.00276 0.00279 1.98344 A23 1.88168 -0.00011 0.00000 -0.00357 -0.00353 1.87815 A24 1.91402 -0.00038 0.00000 -0.00064 -0.00066 1.91336 A25 1.94509 0.00046 0.00000 -0.00279 -0.00280 1.94230 A26 1.96951 -0.00031 0.00000 0.00188 0.00182 1.97133 A27 1.89757 -0.00037 0.00000 -0.00521 -0.00521 1.89236 A28 1.97005 -0.00010 0.00000 0.00738 0.00741 1.97746 A29 1.85556 0.00009 0.00000 -0.00112 -0.00115 1.85441 A30 1.81639 0.00022 0.00000 -0.00078 -0.00077 1.81562 A31 1.87542 0.00057 0.00000 0.00348 0.00347 1.87889 A32 1.91613 -0.00018 0.00000 -0.00745 -0.00746 1.90867 A33 1.95110 0.00002 0.00000 -0.00279 -0.00282 1.94828 A34 1.89149 -0.00034 0.00000 -0.00391 -0.00391 1.88759 A35 1.93823 -0.00025 0.00000 0.00941 0.00940 1.94763 A36 1.89071 0.00017 0.00000 0.00100 0.00098 1.89169 A37 1.86128 -0.00005 0.00000 0.00513 0.00513 1.86642 A38 1.93589 0.00001 0.00000 0.01238 0.01217 1.94805 A39 1.90275 -0.00008 0.00000 0.01578 0.01556 1.91831 A40 1.89342 0.00001 0.00000 0.01513 0.01472 1.90814 A41 1.88498 0.00023 0.00000 0.00193 0.00193 1.88691 A42 1.91026 -0.00026 0.00000 0.00684 0.00684 1.91710 A43 2.00836 0.00009 0.00000 -0.00157 -0.00158 2.00678 A44 2.13890 -0.00148 0.00000 -0.01914 -0.01914 2.11976 A45 2.01186 -0.00149 0.00000 -0.02691 -0.02692 1.98493 A46 1.80599 0.00168 0.00000 0.01838 0.01850 1.82449 A47 1.80320 0.00185 0.00000 0.01647 0.01660 1.81980 A48 2.00204 0.00027 0.00000 0.00938 0.00946 2.01150 A49 2.01431 0.00012 0.00000 0.01152 0.01159 2.02589 A50 1.79777 -0.00225 0.00000 -0.02773 -0.02773 1.77004 A51 1.88643 0.00155 0.00000 -0.00575 -0.00575 1.88068 A52 1.89700 0.00153 0.00000 -0.00721 -0.00721 1.88979 D1 -3.03325 -0.00009 0.00000 -0.00940 -0.00940 -3.04266 D2 -0.90609 0.00002 0.00000 -0.01035 -0.01036 -0.91645 D3 1.24850 -0.00012 0.00000 -0.00666 -0.00665 1.24185 D4 -0.97655 -0.00008 0.00000 -0.01471 -0.01470 -0.99125 D5 1.15061 0.00004 0.00000 -0.01566 -0.01565 1.13496 D6 -2.97798 -0.00011 0.00000 -0.01197 -0.01195 -2.98993 D7 1.13856 -0.00002 0.00000 -0.01615 -0.01616 1.12239 D8 -3.01747 0.00010 0.00000 -0.01710 -0.01712 -3.03459 D9 -0.86288 -0.00005 0.00000 -0.01341 -0.01341 -0.87629 D10 2.85105 -0.00015 0.00000 0.06282 0.06280 2.91385 D11 0.74389 -0.00001 0.00000 0.06818 0.06821 0.81210 D12 -1.33569 0.00015 0.00000 0.06791 0.06790 -1.26779 D13 1.07152 0.00016 0.00000 -0.00660 -0.00665 1.06488 D14 -3.13878 0.00025 0.00000 -0.01357 -0.01359 3.13081 D15 -1.04363 -0.00009 0.00000 -0.00821 -0.00823 -1.05186 D16 0.85171 0.00001 0.00000 0.02769 0.02767 0.87937 D17 -1.22421 -0.00030 0.00000 0.02574 0.02574 -1.19848 D18 2.92782 -0.00004 0.00000 0.01568 0.01566 2.94348 D19 -1.25378 -0.00004 0.00000 0.03248 0.03247 -1.22131 D20 2.95349 -0.00035 0.00000 0.03052 0.03054 2.98402 D21 0.82234 -0.00009 0.00000 0.02047 0.02046 0.84280 D22 2.84627 0.00018 0.00000 0.02222 0.02219 2.86846 D23 0.77035 -0.00013 0.00000 0.02026 0.02027 0.79061 D24 -1.36080 0.00013 0.00000 0.01021 0.01019 -1.35061 D25 3.02231 0.00005 0.00000 0.13823 0.13838 -3.12249 D26 0.93852 0.00008 0.00000 0.10204 0.10197 1.04050 D27 -1.15978 0.00021 0.00000 0.13468 0.13473 -1.02505 D28 3.03961 0.00024 0.00000 0.09849 0.09832 3.13794 D29 0.95097 0.00002 0.00000 0.14159 0.14171 1.09268 D30 -1.13282 0.00005 0.00000 0.10540 0.10530 -1.02752 D31 -0.76953 -0.00008 0.00000 -0.02597 -0.02591 -0.79544 D32 1.41154 -0.00011 0.00000 -0.02249 -0.02245 1.38909 D33 -2.82367 -0.00020 0.00000 -0.02094 -0.02088 -2.84455 D34 1.35552 -0.00009 0.00000 -0.02689 -0.02689 1.32863 D35 -2.74659 -0.00012 0.00000 -0.02342 -0.02343 -2.77002 D36 -0.69862 -0.00021 0.00000 -0.02187 -0.02187 -0.72048 D37 -2.86908 -0.00001 0.00000 -0.01865 -0.01865 -2.88774 D38 -0.68801 -0.00003 0.00000 -0.01517 -0.01519 -0.70320 D39 1.35997 -0.00012 0.00000 -0.01362 -0.01363 1.34634 D40 -0.93539 0.00006 0.00000 -0.02691 -0.02697 -0.96236 D41 -3.09050 0.00008 0.00000 -0.01689 -0.01682 -3.10732 D42 1.18002 -0.00014 0.00000 -0.01853 -0.01855 1.16147 D43 -1.44679 0.00008 0.00000 0.00348 0.00349 -1.44331 D44 0.79106 0.00007 0.00000 0.01278 0.01279 0.80385 D45 2.79679 -0.00007 0.00000 0.00965 0.00965 2.80643 D46 2.71869 -0.00048 0.00000 -0.00002 -0.00000 2.71869 D47 -1.32663 -0.00049 0.00000 0.00928 0.00930 -1.31734 D48 0.67909 -0.00064 0.00000 0.00616 0.00616 0.68525 D49 0.59521 0.00038 0.00000 0.00153 0.00154 0.59675 D50 2.83306 0.00037 0.00000 0.01083 0.01084 2.84390 D51 -1.44440 0.00022 0.00000 0.00771 0.00770 -1.43670 D52 -2.41383 0.00143 0.00000 0.24261 0.24265 -2.17119 D53 -0.24913 0.00185 0.00000 0.24255 0.24250 -0.00663 D54 1.85620 0.00112 0.00000 0.23938 0.23938 2.09559 D55 -3.08085 0.00017 0.00000 0.04036 0.04034 -3.04051 D56 -1.02723 -0.00001 0.00000 0.03363 0.03360 -0.99362 D57 1.07150 0.00009 0.00000 0.02807 0.02806 1.09955 D58 0.96477 0.00029 0.00000 0.03401 0.03402 0.99879 D59 3.01839 0.00011 0.00000 0.02728 0.02729 3.04568 D60 -1.16607 0.00021 0.00000 0.02172 0.02174 -1.14433 D61 -1.01587 0.00003 0.00000 0.03188 0.03188 -0.98398 D62 1.03776 -0.00015 0.00000 0.02515 0.02515 1.06291 D63 3.13648 -0.00005 0.00000 0.01959 0.01960 -3.12710 D64 -0.96288 -0.00015 0.00000 0.00572 0.00573 -0.95715 D65 1.26189 0.00013 0.00000 0.00978 0.00980 1.27170 D66 -3.01695 0.00032 0.00000 0.01148 0.01150 -3.00544 D67 -2.62461 -0.00041 0.00000 0.02360 0.02358 -2.60103 D68 1.58900 -0.00033 0.00000 0.03261 0.03261 1.62161 D69 -0.48579 -0.00017 0.00000 0.02826 0.02828 -0.45752 D70 3.13011 -0.00014 0.00000 -0.03390 -0.03391 3.09620 D71 0.93017 -0.00082 0.00000 -0.04260 -0.04247 0.88771 D72 -0.93957 0.00046 0.00000 -0.02397 -0.02410 -0.96367 D73 2.14668 -0.00055 0.00000 -0.25432 -0.25418 1.89250 D74 -0.05950 -0.00009 0.00000 -0.23983 -0.23987 -0.29937 D75 -2.26268 0.00125 0.00000 -0.23973 -0.23983 -2.50251 D76 -2.22599 0.00044 0.00000 0.24417 0.24404 -1.98196 D77 -0.01404 0.00003 0.00000 0.22979 0.22984 0.21580 D78 2.18124 -0.00123 0.00000 0.22809 0.22816 2.40941 Item Value Threshold Converged? Maximum Force 0.003309 0.002500 NO RMS Force 0.000763 0.001667 YES Maximum Displacement 0.353625 0.010000 NO RMS Displacement 0.064827 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533144 0.000000 3 C 2.503654 1.546226 0.000000 4 C 2.907142 2.572278 1.542416 0.000000 5 C 2.396335 2.931228 2.555933 1.545037 0.000000 6 C 3.080028 3.815836 3.276147 2.543869 1.536441 7 O 1.396735 2.377302 3.724187 4.176257 3.575064 8 N 2.429714 1.448809 2.476094 3.110911 3.557422 9 O 2.996727 2.451477 1.429281 2.378548 3.053805 10 O 3.685808 3.118830 2.384140 1.417480 2.480519 11 O 1.421996 2.444323 2.879651 2.472436 1.419627 12 O 3.629808 4.754366 4.546127 3.786498 2.406835 13 P 4.502786 5.735364 5.635296 5.155361 3.875431 14 O 5.447796 6.825975 6.898195 6.332742 4.910156 15 O 3.887536 5.089152 5.210172 5.190893 4.107792 16 O 5.509321 6.484821 6.034944 5.539137 4.555691 17 H 1.101389 2.166581 2.767984 3.260571 2.663923 18 H 2.128049 1.113228 2.150676 3.486305 3.868980 19 H 3.452508 2.174075 1.100632 2.134331 3.463936 20 H 3.798475 3.473230 2.137935 1.101229 2.151592 21 H 3.278596 3.837467 3.468659 2.160542 1.098905 22 H 4.061541 4.561695 3.693787 2.751300 2.162153 23 H 2.883945 3.534798 3.032378 2.832527 2.188021 24 H 1.919733 3.208468 4.398543 4.597501 3.684279 25 H 3.336422 2.053190 2.694593 3.474157 4.259026 26 H 2.623817 2.032730 3.361953 4.009935 4.193149 27 H 3.280746 2.573496 1.961154 3.232697 3.888315 28 H 3.715572 3.453110 3.060234 1.968649 2.418830 29 H 4.060200 5.390080 5.759396 5.796841 4.626963 30 H 6.367458 7.391615 6.936120 6.329780 5.291287 6 7 8 9 10 6 C 0.000000 7 O 4.290292 0.000000 8 N 4.794973 2.722715 0.000000 9 O 3.064005 4.281645 3.721108 0.000000 10 O 3.776457 4.697752 2.983856 3.572176 0.000000 11 O 2.470124 2.265774 2.914527 3.538738 3.107540 12 O 1.444396 4.512349 5.627077 4.382541 4.837418 13 P 2.662680 5.203684 6.774970 5.151504 6.327924 14 O 3.925157 5.872256 7.723181 6.545293 7.369354 15 O 3.033066 4.477610 6.281441 4.562317 6.460937 16 O 3.062646 6.432716 7.644280 5.276950 6.801086 17 H 2.751163 2.066666 3.379660 2.693360 4.335437 18 H 4.481605 2.680044 2.161555 2.563287 4.120573 19 H 4.262801 4.523558 2.643682 2.093270 2.437997 20 H 2.568891 5.139981 4.136885 2.434943 2.066547 21 H 2.124423 4.255639 4.166260 4.074506 2.594660 22 H 1.094952 5.327244 5.493179 3.387517 3.908388 23 H 1.091251 4.125760 4.754215 2.420663 4.211711 24 H 4.265709 0.971521 3.539417 4.869963 5.150980 25 H 5.482876 3.674383 1.015937 3.962955 3.136208 26 H 5.385135 2.361661 1.015361 4.469977 3.905971 27 H 3.891664 4.384431 3.870649 0.970134 4.298533 28 H 3.861012 4.559558 3.123748 4.251205 0.967258 29 H 3.763253 4.341831 6.488341 5.236754 6.984574 30 H 3.846780 7.235736 8.501525 6.218654 7.528576 11 12 13 14 15 11 O 0.000000 12 O 2.843011 0.000000 13 P 4.084210 1.606736 0.000000 14 O 4.910053 2.583335 1.477136 0.000000 15 O 4.009839 2.553321 1.621699 2.618311 0.000000 16 O 5.148710 2.544255 1.616108 2.625325 2.505834 17 H 2.065898 3.278023 3.836643 4.904551 2.972200 18 H 3.357262 5.409024 6.154520 7.278908 5.239004 19 H 3.820726 5.576492 6.703281 7.977418 6.286363 20 H 3.368612 3.925850 5.213127 6.475325 5.373599 21 H 1.994793 2.570346 4.171351 4.985949 4.750268 22 H 3.391884 2.066533 3.160848 4.405940 3.780292 23 H 2.808160 2.106448 2.760177 4.173169 2.560276 24 H 2.316121 4.169337 4.756731 5.218136 4.155475 25 H 3.832765 6.449346 7.619673 8.637640 7.105724 26 H 3.248107 6.032892 7.072368 7.895769 6.480010 27 H 4.130195 5.115518 5.713103 7.092664 4.876809 28 H 2.855962 4.674118 6.229776 7.113496 6.493638 29 H 4.247751 3.096687 2.132204 2.602862 0.975484 30 H 5.896529 3.131684 2.133365 2.613186 3.256438 16 17 18 19 20 16 O 0.000000 17 H 4.738061 0.000000 18 H 6.840610 2.382443 0.000000 19 H 7.013061 3.805060 2.590686 0.000000 20 H 5.271317 3.908863 4.230891 2.539740 0.000000 21 H 4.869564 3.654138 4.851362 4.228706 2.617053 22 H 3.051961 3.754468 5.235932 4.522080 2.339139 23 H 3.024708 2.229603 3.951916 4.052766 2.843884 24 H 6.137794 2.379081 3.583687 5.282563 5.520611 25 H 8.371030 4.182652 2.500501 2.430026 4.381537 26 H 8.091156 3.601106 2.454229 3.597617 5.063012 27 H 5.855020 2.909950 2.255098 2.380930 3.366204 28 H 6.865694 4.476247 4.539077 3.279900 2.706567 29 H 3.278473 3.229198 5.495781 6.843742 6.112910 30 H 0.975170 5.638994 7.785699 7.904847 6.025809 21 22 23 24 25 21 H 0.000000 22 H 2.447564 0.000000 23 H 3.054102 1.772993 0.000000 24 H 4.216082 5.338346 4.219824 0.000000 25 H 4.847771 6.061704 5.401007 4.530046 0.000000 26 H 4.767592 6.194912 5.313302 3.181473 1.657084 27 H 4.943241 4.288559 3.106237 5.066204 4.015568 28 H 2.204536 4.080116 4.465497 4.876280 3.454147 29 H 5.221671 4.604749 3.370390 3.878068 7.369013 30 H 5.453037 3.724914 3.950717 6.860915 9.246334 26 27 28 29 30 26 H 0.000000 27 H 4.507903 0.000000 28 H 3.892130 4.991567 0.000000 29 H 6.537303 5.472985 6.931619 0.000000 30 H 8.936932 6.819158 7.530712 3.881875 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273325 1.294148 0.158110 2 6 0 2.589218 0.713468 0.688928 3 6 0 2.412204 -0.807755 0.901912 4 6 0 1.820220 -1.518663 -0.332273 5 6 0 0.617675 -0.744642 -0.917010 6 6 0 -0.677332 -1.068613 -0.156320 7 8 0 1.479918 2.639873 -0.153678 8 7 0 3.648686 0.997072 -0.257722 9 8 0 1.515558 -1.070000 1.983624 10 8 0 2.878504 -1.707214 -1.256249 11 8 0 0.862979 0.648177 -1.040393 12 8 0 -1.765764 -0.417231 -0.847186 13 15 0 -3.064609 0.106736 -0.059746 14 8 0 -4.043317 0.799624 -0.922281 15 8 0 -2.470231 0.992281 1.161906 16 8 0 -3.607550 -1.197461 0.725168 17 1 0 0.486143 1.180133 0.919952 18 1 0 2.738662 1.164192 1.695800 19 1 0 3.395936 -1.266157 1.085024 20 1 0 1.450948 -2.497356 0.011968 21 1 0 0.458730 -1.079769 -1.951427 22 1 0 -0.853800 -2.148904 -0.183721 23 1 0 -0.619691 -0.755638 0.887496 24 1 0 0.713522 2.930448 -0.675267 25 1 0 4.537499 0.612258 0.048967 26 1 0 3.741878 2.000475 -0.382042 27 1 0 1.847262 -0.607429 2.769220 28 1 0 2.645487 -1.311508 -2.107547 29 1 0 -2.654414 1.930099 0.966599 30 1 0 -4.472466 -1.443443 0.347847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8681808 0.2749478 0.2533821 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1467.8408993422 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.97976331 A.U. after 12 cycles Convg = 0.5983D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003930986 RMS 0.000976847 Step number 14 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 8.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.91840 -0.00574 0.00007 0.00302 0.00501 Eigenvalues --- 0.00768 0.01021 0.01294 0.01342 0.01680 Eigenvalues --- 0.02597 0.03132 0.03488 0.04109 0.04458 Eigenvalues --- 0.04648 0.04810 0.05023 0.05200 0.05301 Eigenvalues --- 0.05463 0.05537 0.05679 0.05814 0.05959 Eigenvalues --- 0.06360 0.06518 0.07162 0.07347 0.08518 Eigenvalues --- 0.08994 0.10428 0.10806 0.10866 0.12064 Eigenvalues --- 0.13880 0.14133 0.14273 0.14522 0.15436 Eigenvalues --- 0.15891 0.15947 0.16014 0.16056 0.16533 Eigenvalues --- 0.16765 0.16874 0.17356 0.18018 0.18948 Eigenvalues --- 0.20628 0.21286 0.21767 0.22484 0.25513 Eigenvalues --- 0.26635 0.27202 0.27243 0.28320 0.31864 Eigenvalues --- 0.34069 0.34352 0.34374 0.34408 0.34498 Eigenvalues --- 0.34680 0.34956 0.36287 0.37864 0.38237 Eigenvalues --- 0.40720 0.40998 0.41297 0.43978 0.44248 Eigenvalues --- 0.51198 0.51268 0.51582 0.56285 0.61048 Eigenvalues --- 0.77264 0.77575 0.98575 0.990261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.918398 Eigenvector: 1 R1 -0.00432 R2 -0.04107 R3 -0.05967 R4 0.01056 R5 -0.02376 R6 -0.09423 R7 0.03989 R8 -0.03188 R9 0.01677 R10 0.02031 R11 -0.02838 R12 0.10346 R13 0.04360 R14 0.08566 R15 -0.09783 R16 0.02935 R17 0.04933 R18 -0.00296 R19 0.01986 R20 0.04892 R21 -0.03514 R22 -0.07721 R23 0.01646 R24 0.00765 R25 0.50186 R26 -0.04794 R27 0.18179 R28 0.15562 R29 0.08784 R30 0.07522 A1 0.02520 A2 0.01905 A3 -0.00481 A4 -0.08174 A5 0.03333 A6 0.00846 A7 -0.01127 A8 0.00565 A9 -0.03464 A10 0.02196 A11 -0.02180 A12 0.03516 A13 -0.03758 A14 -0.00178 A15 0.02558 A16 -0.00399 A17 -0.03372 A18 0.05081 A19 -0.01965 A20 -0.07466 A21 -0.04609 A22 0.04791 A23 -0.01890 A24 0.10974 A25 -0.16171 A26 0.06929 A27 0.02472 A28 0.09912 A29 0.03285 A30 -0.05987 A31 0.03683 A32 -0.03641 A33 -0.07455 A34 -0.04673 A35 0.08798 A36 0.03071 A37 0.01657 A38 0.08203 A39 0.07761 A40 0.00340 A41 -0.01447 A42 0.15073 A43 -0.05717 A44 -0.17086 A45 0.03894 A46 -0.03766 A47 -0.12773 A48 -0.10106 A49 -0.01232 A50 0.25125 A51 -0.02469 A52 -0.07461 D1 0.01048 D2 0.03388 D3 0.05844 D4 -0.06275 D5 -0.03936 D6 -0.01479 D7 -0.04292 D8 -0.01952 D9 0.00505 D10 0.04545 D11 0.05512 D12 0.07608 D13 -0.00491 D14 -0.01386 D15 -0.01693 D16 0.03527 D17 0.06676 D18 -0.01332 D19 0.02190 D20 0.05339 D21 -0.02669 D22 -0.02142 D23 0.01008 D24 -0.07001 D25 0.07532 D26 -0.03699 D27 0.07883 D28 -0.03349 D29 0.09286 D30 -0.01946 D31 -0.00457 D32 -0.00979 D33 0.05689 D34 -0.03210 D35 -0.03733 D36 0.02935 D37 0.00793 D38 0.00270 D39 0.06938 D40 -0.03928 D41 0.01036 D42 0.02686 D43 -0.03638 D44 0.01946 D45 0.00050 D46 0.04155 D47 0.09739 D48 0.07843 D49 -0.11475 D50 -0.05891 D51 -0.07787 D52 -0.20541 D53 -0.25356 D54 -0.16689 D55 0.08077 D56 0.02617 D57 -0.00675 D58 0.04130 D59 -0.01330 D60 -0.04622 D61 0.04339 D62 -0.01121 D63 -0.04413 D64 0.01274 D65 -0.06601 D66 -0.01521 D67 -0.03226 D68 0.01581 D69 -0.04465 D70 -0.08167 D71 0.04930 D72 -0.16730 D73 -0.05513 D74 -0.01005 D75 -0.11843 D76 0.07053 D77 0.01215 D78 0.06475 Eigenvalue 2 out of range, new value = 0.005740 Eigenvector: 1 R1 0.00922 R2 -0.03274 R3 -0.00657 R4 0.00329 R5 -0.01260 R6 -0.01254 R7 0.00080 R8 -0.01899 R9 -0.00395 R10 0.00237 R11 0.00878 R12 -0.04172 R13 0.01790 R14 -0.00338 R15 -0.01940 R16 0.00507 R17 -0.00355 R18 0.00538 R19 0.00408 R20 0.00448 R21 0.00328 R22 0.00062 R23 -0.00168 R24 0.01033 R25 -0.02183 R26 0.03540 R27 -0.05269 R28 -0.05703 R29 0.04205 R30 0.03960 A1 0.00785 A2 0.02519 A3 -0.03039 A4 0.01874 A5 -0.01806 A6 -0.00213 A7 -0.00208 A8 0.01373 A9 0.02154 A10 -0.03264 A11 0.02056 A12 -0.01811 A13 0.01258 A14 0.01044 A15 -0.00684 A16 -0.02164 A17 0.03266 A18 -0.02740 A19 0.00180 A20 -0.03660 A21 0.02636 A22 -0.00813 A23 0.03248 A24 -0.01399 A25 0.00015 A26 -0.00692 A27 0.04166 A28 -0.01923 A29 -0.00556 A30 -0.00674 A31 -0.02017 A32 0.02955 A33 0.00024 A34 0.03875 A35 -0.03280 A36 -0.01276 A37 -0.00814 A38 -0.03906 A39 -0.03273 A40 -0.04500 A41 -0.01596 A42 -0.07213 A43 0.01227 A44 0.09669 A45 0.12074 A46 -0.08183 A47 -0.09648 A48 -0.03518 A49 -0.03029 A50 0.10969 A51 -0.08116 A52 -0.07500 D1 0.00969 D2 -0.02311 D3 -0.02397 D4 0.05207 D5 0.01927 D6 0.01842 D7 0.04531 D8 0.01251 D9 0.01165 D10 -0.10503 D11 -0.14985 D12 -0.14854 D13 -0.03773 D14 -0.00259 D15 -0.01447 D16 -0.02604 D17 -0.01411 D18 0.01810 D19 -0.02134 D20 -0.00941 D21 0.02280 D22 0.00838 D23 0.02032 D24 0.05253 D25 -0.16641 D26 -0.06093 D27 -0.18054 D28 -0.07506 D29 -0.19188 D30 -0.08639 D31 -0.01240 D32 -0.04735 D33 -0.06855 D34 -0.00645 D35 -0.04140 D36 -0.06260 D37 -0.03269 D38 -0.06764 D39 -0.08884 D40 0.01171 D41 0.00402 D42 -0.00861 D43 0.04464 D44 0.01256 D45 0.02625 D46 0.09748 D47 0.06539 D48 0.07908 D49 0.09738 D50 0.06530 D51 0.07899 D52 -0.05544 D53 -0.08559 D54 -0.05946 D55 -0.11588 D56 -0.06515 D57 -0.06143 D58 -0.09029 D59 -0.03956 D60 -0.03584 D61 -0.06914 D62 -0.01841 D63 -0.01469 D64 0.01439 D65 -0.00814 D66 -0.02787 D67 0.18692 D68 0.14220 D69 0.15279 D70 0.06256 D71 0.08946 D72 0.03105 D73 -0.22269 D74 -0.29220 D75 -0.31356 D76 0.24579 D77 0.30626 D78 0.32559 Cosine: 0.825 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.22800 -1.22800 Cosine: 0.825 > 0.500 Length: 1.411 GDIIS step was calculated using 2 of the last 14 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.08937349 RMS(Int)= 0.01969995 Iteration 2 RMS(Cart)= 0.01913615 RMS(Int)= 0.00102452 Iteration 3 RMS(Cart)= 0.00098488 RMS(Int)= 0.00025597 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00025597 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025597 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89722 0.00031 0.00002 -0.00010 -0.00010 2.89712 R2 2.63945 0.00159 -0.00054 0.00592 0.00538 2.64482 R3 2.68718 0.00090 0.00057 0.00341 0.00406 2.69124 R4 2.08132 -0.00026 0.00025 -0.00018 0.00007 2.08140 R5 2.92194 0.00036 -0.00057 0.00055 -0.00011 2.92184 R6 2.73785 0.00144 -0.00204 -0.00124 -0.00327 2.73458 R7 2.10370 -0.00065 0.00074 0.00029 0.00104 2.10473 R8 2.91474 0.00059 0.00093 0.00567 0.00652 2.92126 R9 2.70095 -0.00039 -0.00086 -0.00256 -0.00342 2.69753 R10 2.07989 -0.00027 0.00030 -0.00011 0.00019 2.08008 R11 2.91970 0.00026 -0.00066 -0.00104 -0.00167 2.91803 R12 2.67865 -0.00078 0.00154 0.00705 0.00859 2.68723 R13 2.08102 -0.00087 -0.00101 -0.00637 -0.00737 2.07365 R14 2.90345 -0.00048 0.00148 0.00317 0.00465 2.90811 R15 2.68271 0.00147 -0.00029 0.00478 0.00459 2.68730 R16 2.07663 -0.00045 0.00012 -0.00148 -0.00137 2.07526 R17 2.72951 -0.00008 -0.00009 0.00200 0.00191 2.73142 R18 2.06916 -0.00004 0.00001 -0.00078 -0.00077 2.06839 R19 2.06216 -0.00028 0.00001 -0.00126 -0.00124 2.06092 R20 1.83591 -0.00040 0.00012 -0.00078 -0.00065 1.83526 R21 1.91984 0.00001 -0.00077 -0.00275 -0.00353 1.91632 R22 1.91875 0.00034 -0.00132 -0.00319 -0.00451 1.91425 R23 1.83329 -0.00006 0.00020 0.00067 0.00087 1.83415 R24 1.82785 0.00025 -0.00030 -0.00095 -0.00126 1.82659 R25 3.03629 -0.00393 0.01108 0.02275 0.03383 3.07012 R26 2.79138 -0.00217 -0.00089 -0.00963 -0.01053 2.78085 R27 3.06457 0.00112 0.00055 0.01220 0.01274 3.07731 R28 3.05400 0.00174 -0.00007 0.01253 0.01246 3.06647 R29 1.84340 -0.00375 0.00052 -0.00971 -0.00918 1.83421 R30 1.84280 -0.00343 0.00044 -0.00907 -0.00863 1.83418 A1 1.89152 -0.00010 -0.00179 -0.00568 -0.00739 1.88413 A2 1.94705 -0.00036 -0.00088 -0.00478 -0.00593 1.94112 A3 1.91213 0.00032 0.00144 0.00882 0.01028 1.92240 A4 1.86735 0.00073 -0.00054 -0.00266 -0.00321 1.86413 A5 1.93892 -0.00055 0.00259 0.00616 0.00872 1.94764 A6 1.90681 -0.00004 -0.00082 -0.00211 -0.00282 1.90398 A7 1.89870 0.00028 -0.00086 -0.00144 -0.00262 1.89608 A8 1.90422 0.00009 -0.00170 -0.00188 -0.00350 1.90072 A9 1.84941 0.00032 -0.00172 -0.00667 -0.00826 1.84115 A10 1.94583 -0.00040 0.00096 0.00459 0.00567 1.95150 A11 1.86410 0.00018 0.00007 -0.00216 -0.00211 1.86199 A12 1.99715 -0.00040 0.00301 0.00672 0.00963 2.00678 A13 1.96836 0.00008 -0.00560 -0.01706 -0.02304 1.94532 A14 1.93540 0.00003 0.00057 0.00029 0.00102 1.93642 A15 1.90747 -0.00031 0.00121 0.00254 0.00357 1.91104 A16 1.85484 0.00028 0.00328 0.01219 0.01554 1.87038 A17 1.85897 0.00040 -0.00198 -0.00858 -0.01058 1.84838 A18 1.93733 -0.00046 0.00253 0.01069 0.01317 1.95050 A19 1.95051 0.00052 -0.00142 -0.00117 -0.00292 1.94759 A20 1.87166 0.00096 0.00129 0.00826 0.00969 1.88135 A21 1.86313 0.00050 0.00073 0.00122 0.00199 1.86512 A22 1.98344 -0.00094 0.00121 -0.00300 -0.00173 1.98171 A23 1.87815 0.00008 -0.00153 -0.00523 -0.00666 1.87150 A24 1.91336 -0.00107 -0.00029 0.00017 -0.00021 1.91315 A25 1.94230 0.00171 -0.00121 0.00076 -0.00045 1.94184 A26 1.97133 -0.00095 0.00079 -0.00051 0.00009 1.97143 A27 1.89236 -0.00047 -0.00226 -0.01342 -0.01565 1.87671 A28 1.97746 -0.00081 0.00321 0.00939 0.01266 1.99012 A29 1.85441 -0.00016 -0.00050 0.00324 0.00266 1.85708 A30 1.81562 0.00063 -0.00033 -0.00066 -0.00103 1.81459 A31 1.87889 0.00009 0.00150 0.00597 0.00741 1.88630 A32 1.90867 0.00010 -0.00323 -0.01212 -0.01538 1.89329 A33 1.94828 0.00071 -0.00122 -0.00069 -0.00202 1.94625 A34 1.88759 0.00019 -0.00169 -0.00914 -0.01082 1.87676 A35 1.94763 -0.00098 0.00407 0.01075 0.01479 1.96242 A36 1.89169 -0.00011 0.00043 0.00437 0.00477 1.89646 A37 1.86642 -0.00015 0.00222 0.00588 0.00811 1.87452 A38 1.94805 -0.00062 0.00527 0.01920 0.02341 1.97146 A39 1.91831 -0.00047 0.00674 0.02310 0.02875 1.94706 A40 1.90814 0.00001 0.00638 0.02444 0.02901 1.93715 A41 1.88691 0.00021 0.00084 0.00395 0.00478 1.89169 A42 1.91710 -0.00262 0.00296 0.00120 0.00416 1.92126 A43 2.00678 0.00062 -0.00068 -0.00215 -0.00282 2.00396 A44 2.11976 0.00007 -0.00829 -0.03598 -0.04427 2.07549 A45 1.98493 -0.00107 -0.01166 -0.04208 -0.05383 1.93111 A46 1.82449 0.00124 0.00801 0.02714 0.03567 1.86016 A47 1.81980 0.00194 0.00719 0.02727 0.03497 1.85477 A48 2.01150 0.00113 0.00410 0.01773 0.02219 2.03369 A49 2.02589 0.00032 0.00502 0.01782 0.02317 2.04906 A50 1.77004 -0.00357 -0.01201 -0.04540 -0.05734 1.71270 A51 1.88068 0.00165 -0.00249 0.01661 0.01412 1.89479 A52 1.88979 0.00195 -0.00312 0.01328 0.01015 1.89994 D1 -3.04266 -0.00015 -0.00407 -0.01203 -0.01614 -3.05880 D2 -0.91645 -0.00042 -0.00449 -0.00846 -0.01297 -0.92942 D3 1.24185 -0.00065 -0.00288 -0.00550 -0.00837 1.23347 D4 -0.99125 0.00047 -0.00637 -0.02157 -0.02793 -1.01918 D5 1.13496 0.00020 -0.00678 -0.01799 -0.02476 1.11020 D6 -2.98993 -0.00003 -0.00518 -0.01503 -0.02016 -3.01009 D7 1.12239 0.00039 -0.00700 -0.02138 -0.02845 1.09394 D8 -3.03459 0.00012 -0.00741 -0.01781 -0.02528 -3.05987 D9 -0.87629 -0.00011 -0.00581 -0.01485 -0.02068 -0.89697 D10 2.91385 -0.00035 0.02720 0.09557 0.12271 3.03656 D11 0.81210 -0.00027 0.02955 0.10588 0.13550 0.94760 D12 -1.26779 -0.00036 0.02941 0.10658 0.13598 -1.13181 D13 1.06488 0.00011 -0.00288 -0.00272 -0.00575 1.05913 D14 3.13081 0.00024 -0.00589 -0.01392 -0.01989 3.11092 D15 -1.05186 -0.00002 -0.00356 -0.00928 -0.01290 -1.06476 D16 0.87937 -0.00028 0.01198 0.03229 0.04418 0.92355 D17 -1.19848 -0.00071 0.01115 0.02798 0.03910 -1.15937 D18 2.94348 0.00007 0.00678 0.01262 0.01932 2.96280 D19 -1.22131 -0.00033 0.01406 0.03270 0.04672 -1.17460 D20 2.98402 -0.00075 0.01323 0.02839 0.04164 3.02566 D21 0.84280 0.00002 0.00886 0.01303 0.02185 0.86465 D22 2.86846 0.00032 0.00961 0.02277 0.03231 2.90077 D23 0.79061 -0.00011 0.00878 0.01845 0.02723 0.81784 D24 -1.35061 0.00066 0.00441 0.00309 0.00744 -1.34317 D25 -3.12249 -0.00041 0.05995 0.16003 0.22055 -2.90194 D26 1.04050 0.00032 0.04417 0.10043 0.14429 1.18479 D27 -1.02505 -0.00026 0.05836 0.15989 0.21854 -0.80651 D28 3.13794 0.00047 0.04259 0.10029 0.14228 -3.00297 D29 1.09268 -0.00063 0.06139 0.16553 0.22739 1.32006 D30 -1.02752 0.00009 0.04561 0.10593 0.15112 -0.87640 D31 -0.79544 -0.00008 -0.01122 -0.02785 -0.03888 -0.83432 D32 1.38909 -0.00025 -0.00972 -0.02658 -0.03615 1.35294 D33 -2.84455 -0.00077 -0.00905 -0.02163 -0.03047 -2.87502 D34 1.32863 0.00019 -0.01165 -0.02956 -0.04122 1.28741 D35 -2.77002 0.00001 -0.01015 -0.02829 -0.03849 -2.80851 D36 -0.72048 -0.00050 -0.00947 -0.02334 -0.03281 -0.75329 D37 -2.88774 -0.00001 -0.00808 -0.01541 -0.02357 -2.91131 D38 -0.70320 -0.00018 -0.00658 -0.01415 -0.02084 -0.72404 D39 1.34634 -0.00069 -0.00590 -0.00920 -0.01516 1.33118 D40 -0.96236 0.00032 -0.01168 -0.02571 -0.03754 -0.99990 D41 -3.10732 0.00003 -0.00729 -0.01284 -0.01989 -3.12721 D42 1.16147 -0.00037 -0.00804 -0.01496 -0.02308 1.13839 D43 -1.44331 0.00034 0.00151 -0.00004 0.00150 -1.44181 D44 0.80385 -0.00009 0.00554 0.01308 0.01863 0.82248 D45 2.80643 -0.00015 0.00418 0.00367 0.00784 2.81428 D46 2.71869 -0.00061 -0.00000 -0.00782 -0.00777 2.71093 D47 -1.31734 -0.00105 0.00403 0.00530 0.00937 -1.30797 D48 0.68525 -0.00111 0.00267 -0.00410 -0.00142 0.68383 D49 0.59675 0.00129 0.00067 -0.00240 -0.00173 0.59502 D50 2.84390 0.00085 0.00469 0.01072 0.01541 2.85931 D51 -1.43670 0.00080 0.00333 0.00131 0.00462 -1.43208 D52 -2.17119 0.00267 0.10511 0.21008 0.31532 -1.85586 D53 -0.00663 0.00340 0.10505 0.21266 0.31758 0.31096 D54 2.09559 0.00211 0.10370 0.20407 0.30777 2.40336 D55 -3.04051 -0.00061 0.01747 0.05321 0.07066 -2.96986 D56 -0.99362 -0.00028 0.01456 0.03915 0.05367 -0.93995 D57 1.09955 0.00010 0.01215 0.03618 0.04832 1.14787 D58 0.99879 -0.00010 0.01474 0.04535 0.06012 1.05891 D59 3.04568 0.00023 0.01182 0.03129 0.04314 3.08882 D60 -1.14433 0.00061 0.00942 0.02832 0.03778 -1.10654 D61 -0.98398 -0.00035 0.01381 0.03945 0.05324 -0.93074 D62 1.06291 -0.00002 0.01089 0.02539 0.03626 1.09917 D63 -3.12710 0.00036 0.00849 0.02241 0.03091 -3.09620 D64 -0.95715 -0.00016 0.00248 0.00513 0.00762 -0.94953 D65 1.27170 0.00070 0.00425 0.01390 0.01821 1.28991 D66 -3.00544 0.00050 0.00498 0.02183 0.02687 -2.97857 D67 -2.60103 -0.00024 0.01022 -0.03624 -0.02609 -2.62713 D68 1.62161 -0.00051 0.01413 -0.02027 -0.00617 1.61543 D69 -0.45752 0.00009 0.01225 -0.02624 -0.01390 -0.47142 D70 3.09620 0.00036 -0.01469 -0.04757 -0.06226 3.03394 D71 0.88771 -0.00129 -0.01840 -0.06288 -0.08068 0.80702 D72 -0.96367 0.00151 -0.01044 -0.03208 -0.04310 -1.00677 D73 1.89250 0.00010 -0.11011 -0.15995 -0.26945 1.62306 D74 -0.29937 -0.00021 -0.10391 -0.13826 -0.24239 -0.54177 D75 -2.50251 0.00134 -0.10389 -0.13795 -0.24222 -2.74472 D76 -1.98196 -0.00020 0.10571 0.14944 0.25455 -1.72740 D77 0.21580 0.00015 0.09956 0.12821 0.22802 0.44382 D78 2.40941 -0.00091 0.09884 0.12739 0.22658 2.63598 Item Value Threshold Converged? Maximum Force 0.003931 0.002500 NO RMS Force 0.000977 0.001667 YES Maximum Displacement 0.591787 0.010000 NO RMS Displacement 0.098835 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533090 0.000000 3 C 2.501211 1.546169 0.000000 4 C 2.903134 2.555217 1.545866 0.000000 5 C 2.398042 2.921871 2.555528 1.544155 0.000000 6 C 3.105253 3.830104 3.275152 2.544779 1.538903 7 O 1.399580 2.373166 3.721815 4.168424 3.578013 8 N 2.425254 1.447077 2.479394 3.066300 3.520127 9 O 2.970369 2.450823 1.427470 2.393715 3.042117 10 O 3.674249 3.089359 2.399031 1.422023 2.482097 11 O 1.424145 2.441092 2.887092 2.473751 1.422059 12 O 3.721849 4.819217 4.572938 3.787389 2.416162 13 P 4.619468 5.824627 5.659957 5.156616 3.888542 14 O 5.515217 6.872302 6.889327 6.296817 4.878853 15 O 4.072433 5.243839 5.264623 5.223748 4.153936 16 O 5.645144 6.593903 6.081690 5.568390 4.605213 17 H 1.101428 2.174081 2.759801 3.261759 2.667853 18 H 2.122012 1.113778 2.149404 3.478705 3.867039 19 H 3.454011 2.176731 1.100733 2.129298 3.460834 20 H 3.797258 3.463103 2.139628 1.097326 2.142963 21 H 3.278118 3.816461 3.461943 2.147513 1.098183 22 H 4.063903 4.536886 3.647019 2.714360 2.152657 23 H 2.897684 3.561465 3.047655 2.854023 2.188261 24 H 1.927445 3.217281 4.413571 4.638716 3.739727 25 H 3.328516 2.065686 2.630537 3.282853 4.101166 26 H 2.706670 2.048758 3.370053 4.011871 4.244485 27 H 3.273652 2.593006 1.963095 3.247428 3.888420 28 H 3.535557 3.206407 2.949337 1.974912 2.449755 29 H 3.991653 5.306626 5.599234 5.629956 4.469868 30 H 6.443659 7.422132 6.881379 6.220770 5.213180 6 7 8 9 10 6 C 0.000000 7 O 4.323534 0.000000 8 N 4.781231 2.717861 0.000000 9 O 3.050647 4.257744 3.724257 0.000000 10 O 3.779429 4.673660 2.913405 3.598898 0.000000 11 O 2.484445 2.267085 2.891016 3.521761 3.104652 12 O 1.445406 4.627298 5.656603 4.392155 4.831386 13 P 2.645679 5.368453 6.842964 5.141348 6.331579 14 O 3.878207 5.993286 7.746250 6.507802 7.330703 15 O 3.013176 4.733957 6.438341 4.543266 6.512743 16 O 3.104577 6.606309 7.723794 5.306637 6.826322 17 H 2.783210 2.075211 3.381660 2.656727 4.331590 18 H 4.510495 2.663682 2.166978 2.572371 4.095921 19 H 4.253280 4.525394 2.660966 2.100964 2.452381 20 H 2.560639 5.135916 4.094886 2.469183 2.067357 21 H 2.128072 4.255372 4.106794 4.063703 2.578267 22 H 1.094544 5.342426 5.438292 3.342074 3.879435 23 H 1.090592 4.143694 4.759100 2.422513 4.233830 24 H 4.316144 0.971175 3.579286 4.827986 5.201972 25 H 5.370209 3.712120 1.014071 3.947218 2.862315 26 H 5.461580 2.457462 1.012975 4.479085 3.866039 27 H 3.894814 4.379082 3.899002 0.970592 4.321571 28 H 3.926029 4.329325 2.770149 4.192377 0.966592 29 H 3.582804 4.367112 6.415713 5.021817 6.833856 30 H 3.772697 7.373150 8.483092 6.174626 7.397839 11 12 13 14 15 11 O 0.000000 12 O 2.900527 0.000000 13 P 4.158702 1.624639 0.000000 14 O 4.930042 2.547694 1.471564 0.000000 15 O 4.142931 2.607888 1.628442 2.637700 0.000000 16 O 5.246849 2.598051 1.622704 2.645124 2.456104 17 H 2.065760 3.384691 3.962500 4.980234 3.152985 18 H 3.353121 5.496275 6.270544 7.354517 5.417144 19 H 3.831483 5.590486 6.715196 7.959733 6.331461 20 H 3.365121 3.898951 5.177943 6.410825 5.355014 21 H 1.995546 2.558788 4.175839 4.945844 4.793160 22 H 3.396005 2.059199 3.130684 4.368853 3.720622 23 H 2.806363 2.117059 2.737172 4.120372 2.504388 24 H 2.379154 4.308028 4.916347 5.341307 4.368335 25 H 3.734953 6.379131 7.614669 8.590049 7.228797 26 H 3.332459 6.183698 7.271013 8.062127 6.765927 27 H 4.129927 5.154019 5.737911 7.091732 4.896738 28 H 2.757377 4.741373 6.293656 7.135764 6.549201 29 H 4.146226 3.030803 2.144840 2.689982 0.970624 30 H 5.901677 3.072878 2.143229 2.685978 3.275374 16 17 18 19 20 16 O 0.000000 17 H 4.892090 0.000000 18 H 6.981316 2.391615 0.000000 19 H 7.037260 3.798969 2.588963 0.000000 20 H 5.266264 3.916490 4.236500 2.527170 0.000000 21 H 4.907433 3.660360 4.838406 4.216692 2.594447 22 H 3.071422 3.767767 5.226906 4.458277 2.286472 23 H 3.078044 2.246479 3.995420 4.064488 2.871656 24 H 6.299377 2.343373 3.548431 5.307297 5.555341 25 H 8.366218 4.193332 2.602514 2.374476 4.192814 26 H 8.285055 3.678597 2.435568 3.581143 5.059500 27 H 5.912952 2.893311 2.285511 2.385526 3.393790 28 H 6.986203 4.343825 4.292763 3.163800 2.790118 29 H 3.293810 3.140684 5.438679 6.683973 5.924075 30 H 0.970604 5.757633 7.873046 7.817535 5.869454 21 22 23 24 25 21 H 0.000000 22 H 2.452708 0.000000 23 H 3.054925 1.775175 0.000000 24 H 4.294057 5.386641 4.216513 0.000000 25 H 4.636571 5.879739 5.349032 4.590220 0.000000 26 H 4.805124 6.224496 5.390264 3.330483 1.670447 27 H 4.941402 4.253606 3.124570 5.025564 4.071271 28 H 2.316170 4.183942 4.488873 4.772686 2.908078 29 H 5.086157 4.433273 3.138710 3.864626 7.283411 30 H 5.339976 3.602921 3.931078 7.005785 9.123557 26 27 28 29 30 26 H 0.000000 27 H 4.523838 0.000000 28 H 3.584839 4.895899 0.000000 29 H 6.602229 5.297655 6.758038 0.000000 30 H 9.054467 6.825453 7.519507 4.010194 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355758 1.304698 0.186933 2 6 0 2.648101 0.651427 0.690372 3 6 0 2.384560 -0.855239 0.916518 4 6 0 1.778630 -1.518435 -0.341545 5 6 0 0.605847 -0.690978 -0.911028 6 6 0 -0.704675 -0.992045 -0.162619 7 8 0 1.637960 2.641532 -0.116483 8 7 0 3.695779 0.873902 -0.282719 9 8 0 1.460379 -1.056867 1.985587 10 8 0 2.832412 -1.726277 -1.273475 11 8 0 0.905783 0.694904 -1.018830 12 8 0 -1.788862 -0.370484 -0.888842 13 15 0 -3.102440 0.122266 -0.069598 14 8 0 -4.021230 0.855450 -0.954904 15 8 0 -2.559746 0.923965 1.239824 16 8 0 -3.683683 -1.189244 0.688863 17 1 0 0.565865 1.220270 0.949879 18 1 0 2.835572 1.097360 1.693616 19 1 0 3.339209 -1.371700 1.099624 20 1 0 1.370037 -2.486585 -0.025534 21 1 0 0.449861 -1.010060 -1.950191 22 1 0 -0.873479 -2.073356 -0.179894 23 1 0 -0.656751 -0.662925 0.876022 24 1 0 0.842264 3.021133 -0.523856 25 1 0 4.510163 0.289902 -0.127602 26 1 0 3.954930 1.851841 -0.333645 27 1 0 1.818111 -0.635039 2.783170 28 1 0 2.764105 -1.091004 -1.998777 29 1 0 -2.506274 1.868676 1.023552 30 1 0 -4.420914 -1.550219 0.170925 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8714912 0.2694649 0.2500770 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1463.5403378679 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98070042 A.U. after 12 cycles Convg = 0.7907D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010091496 RMS 0.001934442 Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.44D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -16.12513 -0.00107 0.00282 0.00415 0.00510 Eigenvalues --- 0.00785 0.01044 0.01304 0.01353 0.01847 Eigenvalues --- 0.02753 0.03086 0.03525 0.03845 0.04572 Eigenvalues --- 0.04638 0.04872 0.04978 0.05248 0.05307 Eigenvalues --- 0.05472 0.05550 0.05715 0.05923 0.06173 Eigenvalues --- 0.06422 0.06603 0.07078 0.07413 0.08757 Eigenvalues --- 0.08925 0.10456 0.10780 0.11681 0.13769 Eigenvalues --- 0.13939 0.14144 0.14320 0.14708 0.15564 Eigenvalues --- 0.15878 0.16013 0.16025 0.16142 0.16558 Eigenvalues --- 0.16772 0.17080 0.17531 0.18770 0.19701 Eigenvalues --- 0.20851 0.21285 0.21591 0.22549 0.25511 Eigenvalues --- 0.26609 0.27197 0.27262 0.28277 0.31929 Eigenvalues --- 0.33862 0.34347 0.34373 0.34410 0.34500 Eigenvalues --- 0.34636 0.34892 0.35801 0.37577 0.38242 Eigenvalues --- 0.40711 0.41249 0.41282 0.43978 0.44240 Eigenvalues --- 0.51195 0.51417 0.51582 0.56226 0.60524 Eigenvalues --- 0.77249 0.77425 0.98539 0.991151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 16.125125 Eigenvector: 1 R1 0.00396 R2 -0.00447 R3 -0.04689 R4 0.00569 R5 -0.01977 R6 -0.07505 R7 0.03046 R8 -0.02350 R9 0.00860 R10 0.01742 R11 -0.02685 R12 0.10412 R13 0.02927 R14 0.09295 R15 -0.07757 R16 0.02352 R17 0.06299 R18 -0.00459 R19 0.01674 R20 0.04949 R21 -0.04431 R22 -0.08721 R23 0.01872 R24 0.01806 R25 0.51590 R26 -0.12279 R27 0.26745 R28 0.25331 R29 0.00095 R30 -0.00539 A1 0.02991 A2 0.01239 A3 0.00239 A4 -0.08027 A5 0.02338 A6 0.01050 A7 -0.00642 A8 0.01180 A9 -0.03283 A10 0.01494 A11 -0.02220 A12 0.03013 A13 -0.04380 A14 0.00057 A15 0.01945 A16 0.00205 A17 -0.02887 A18 0.04843 A19 -0.00980 A20 -0.06488 A21 -0.04224 A22 0.03121 A23 -0.01921 A24 0.10454 A25 -0.15111 A26 0.05727 A27 0.01889 A28 0.09998 A29 0.03478 A30 -0.05652 A31 0.04716 A32 -0.04147 A33 -0.07301 A34 -0.05075 A35 0.07965 A36 0.03451 A37 0.01559 A38 0.07402 A39 0.07313 A40 -0.00952 A41 -0.01282 A42 0.10489 A43 -0.05269 A44 -0.20906 A45 0.01878 A46 -0.01247 A47 -0.10505 A48 -0.09357 A49 -0.00751 A50 0.20782 A51 0.01717 A52 -0.03634 D1 0.00949 D2 0.03101 D3 0.05410 D4 -0.06277 D5 -0.04125 D6 -0.01816 D7 -0.03971 D8 -0.01819 D9 0.00490 D10 0.03593 D11 0.04916 D12 0.07304 D13 -0.00320 D14 -0.00830 D15 -0.02124 D16 0.03463 D17 0.06059 D18 -0.01487 D19 0.01487 D20 0.04082 D21 -0.03464 D22 -0.01735 D23 0.00860 D24 -0.06686 D25 0.06040 D26 -0.04463 D27 0.06957 D28 -0.03546 D29 0.07464 D30 -0.03038 D31 -0.00799 D32 -0.02120 D33 0.04568 D34 -0.03241 D35 -0.04562 D36 0.02126 D37 0.00994 D38 -0.00327 D39 0.06361 D40 -0.03665 D41 0.01549 D42 0.02313 D43 -0.03302 D44 0.02239 D45 -0.00394 D46 0.03687 D47 0.09228 D48 0.06595 D49 -0.10082 D50 -0.04541 D51 -0.07174 D52 -0.19512 D53 -0.23469 D54 -0.16459 D55 0.07470 D56 0.01807 D57 -0.01042 D58 0.04310 D59 -0.01354 D60 -0.04202 D61 0.03804 D62 -0.01860 D63 -0.04708 D64 0.01010 D65 -0.06242 D66 -0.00660 D67 -0.04206 D68 0.00879 D69 -0.04825 D70 -0.08759 D71 0.02651 D72 -0.15938 D73 -0.06425 D74 -0.01380 D75 -0.10401 D76 0.08358 D77 0.01625 D78 0.04874 Eigenvalue 2 out of range, new value = 0.001071 Eigenvector: 1 R1 -0.00210 R2 0.00784 R3 -0.00032 R4 -0.00136 R5 0.00442 R6 0.00791 R7 -0.00229 R8 0.00205 R9 0.00286 R10 -0.00131 R11 -0.00002 R12 0.00546 R13 -0.00148 R14 -0.00379 R15 0.00517 R16 -0.00154 R17 -0.00001 R18 -0.00102 R19 -0.00085 R20 -0.00169 R21 0.00145 R22 0.00360 R23 -0.00027 R24 -0.00134 R25 -0.02506 R26 -0.00501 R27 0.00785 R28 0.01060 R29 -0.01081 R30 -0.01007 A1 0.00263 A2 -0.00426 A3 0.00274 A4 -0.00178 A5 -0.00238 A6 0.00279 A7 0.00261 A8 0.00154 A9 -0.00072 A10 0.00477 A11 -0.00392 A12 -0.00430 A13 0.01315 A14 -0.00392 A15 -0.00127 A16 -0.00485 A17 -0.00232 A18 -0.00046 A19 0.00415 A20 0.00709 A21 -0.01020 A22 -0.00041 A23 -0.00409 A24 0.00270 A25 0.00344 A26 0.00084 A27 -0.00446 A28 -0.00423 A29 0.00175 A30 0.00251 A31 0.00068 A32 0.00135 A33 0.00337 A34 -0.00304 A35 -0.00314 A36 0.00069 A37 -0.00297 A38 -0.00488 A39 -0.00893 A40 -0.00552 A41 0.00131 A42 0.00963 A43 -0.00105 A44 0.00319 A45 0.00029 A46 -0.00164 A47 0.00434 A48 -0.00172 A49 -0.00596 A50 0.00570 A51 0.02795 A52 0.02816 D1 0.00491 D2 0.01329 D3 0.00858 D4 0.00194 D5 0.01032 D6 0.00561 D7 0.00449 D8 0.01287 D9 0.00816 D10 -0.02606 D11 -0.02147 D12 -0.02241 D13 0.01824 D14 0.01803 D15 0.01570 D16 -0.02471 D17 -0.02465 D18 -0.02051 D19 -0.03133 D20 -0.03127 D21 -0.02713 D22 -0.02625 D23 -0.02620 D24 -0.02205 D25 -0.08744 D26 -0.06892 D27 -0.08017 D28 -0.06165 D29 -0.08489 D30 -0.06637 D31 0.03509 D32 0.04241 D33 0.04387 D34 0.03503 D35 0.04236 D36 0.04382 D37 0.03087 D38 0.03820 D39 0.03966 D40 0.02385 D41 0.01318 D42 0.01907 D43 -0.01945 D44 -0.02158 D45 -0.02079 D46 -0.03166 D47 -0.03379 D48 -0.03300 D49 -0.03195 D50 -0.03408 D51 -0.03329 D52 -0.23846 D53 -0.22813 D54 -0.23171 D55 0.00254 D56 0.00003 D57 0.00380 D58 0.00195 D59 -0.00055 D60 0.00322 D61 0.00004 D62 -0.00247 D63 0.00130 D64 -0.00849 D65 -0.00665 D66 -0.00508 D67 -0.08089 D68 -0.08123 D69 -0.07821 D70 0.02264 D71 0.02577 D72 0.01841 D73 0.35354 D74 0.35567 D75 0.35988 D76 -0.34833 D77 -0.34857 D78 -0.34976 Cosine: 0.491 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06029963 RMS(Int)= 0.00337411 Iteration 2 RMS(Cart)= 0.00351327 RMS(Int)= 0.00005150 Iteration 3 RMS(Cart)= 0.00001209 RMS(Int)= 0.00005044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89712 0.00117 0.00000 0.00576 0.00572 2.90284 R2 2.64482 -0.00130 0.00000 -0.00440 -0.00440 2.64042 R3 2.69124 0.00050 0.00000 0.00048 0.00047 2.69172 R4 2.08140 -0.00012 0.00000 0.00016 0.00016 2.08156 R5 2.92184 -0.00006 0.00000 -0.00402 -0.00404 2.91780 R6 2.73458 0.00075 0.00000 -0.00334 -0.00334 2.73124 R7 2.10473 -0.00119 0.00000 -0.00115 -0.00115 2.10358 R8 2.92126 -0.00036 0.00000 -0.00346 -0.00345 2.91781 R9 2.69753 -0.00169 0.00000 -0.00446 -0.00446 2.69307 R10 2.08008 -0.00024 0.00000 0.00049 0.00049 2.08058 R11 2.91803 0.00127 0.00000 0.00315 0.00319 2.92122 R12 2.68723 -0.00569 0.00000 -0.01351 -0.01351 2.67372 R13 2.07365 -0.00002 0.00000 0.00215 0.00215 2.07580 R14 2.90811 -0.00195 0.00000 0.00115 0.00115 2.90926 R15 2.68730 0.00080 0.00000 -0.00200 -0.00199 2.68531 R16 2.07526 -0.00047 0.00000 0.00044 0.00044 2.07571 R17 2.73142 0.00124 0.00000 0.00560 0.00560 2.73702 R18 2.06839 0.00051 0.00000 0.00124 0.00124 2.06963 R19 2.06092 -0.00021 0.00000 -0.00007 -0.00007 2.06085 R20 1.83526 -0.00049 0.00000 0.00182 0.00182 1.83708 R21 1.91632 0.00021 0.00000 -0.00174 -0.00174 1.91458 R22 1.91425 0.00071 0.00000 -0.00297 -0.00297 1.91128 R23 1.83415 -0.00049 0.00000 -0.00006 -0.00006 1.83410 R24 1.82659 0.00230 0.00000 0.00542 0.00542 1.83201 R25 3.07012 -0.01009 0.00000 0.00359 0.00359 3.07372 R26 2.78085 0.00425 0.00000 0.00440 0.00440 2.78525 R27 3.07731 -0.00522 0.00000 -0.00213 -0.00213 3.07518 R28 3.06647 -0.00440 0.00000 -0.00283 -0.00283 3.06363 R29 1.83421 0.00084 0.00000 0.00515 0.00515 1.83936 R30 1.83418 0.00103 0.00000 0.00506 0.00506 1.83923 A1 1.88413 -0.00033 0.00000 0.00231 0.00229 1.88642 A2 1.94112 -0.00006 0.00000 0.00980 0.00966 1.95078 A3 1.92240 -0.00024 0.00000 -0.00493 -0.00491 1.91749 A4 1.86413 0.00175 0.00000 0.00507 0.00505 1.86918 A5 1.94764 -0.00100 0.00000 -0.00931 -0.00933 1.93831 A6 1.90398 -0.00008 0.00000 -0.00253 -0.00248 1.90151 A7 1.89608 0.00003 0.00000 -0.00111 -0.00115 1.89493 A8 1.90072 0.00128 0.00000 0.01200 0.01201 1.91274 A9 1.84115 0.00054 0.00000 0.00545 0.00550 1.84665 A10 1.95150 -0.00174 0.00000 -0.01230 -0.01229 1.93921 A11 1.86199 0.00123 0.00000 0.00620 0.00615 1.86813 A12 2.00678 -0.00117 0.00000 -0.00916 -0.00923 1.99755 A13 1.94532 0.00088 0.00000 -0.00816 -0.00820 1.93712 A14 1.93642 0.00083 0.00000 0.00423 0.00425 1.94066 A15 1.91104 -0.00104 0.00000 -0.00273 -0.00270 1.90833 A16 1.87038 -0.00114 0.00000 0.00012 0.00012 1.87051 A17 1.84838 0.00146 0.00000 0.00961 0.00963 1.85802 A18 1.95050 -0.00097 0.00000 -0.00300 -0.00302 1.94748 A19 1.94759 0.00075 0.00000 0.00298 0.00274 1.95033 A20 1.88135 0.00124 0.00000 -0.01019 -0.01023 1.87112 A21 1.86512 0.00084 0.00000 0.01716 0.01703 1.88215 A22 1.98171 -0.00158 0.00000 -0.01473 -0.01474 1.96697 A23 1.87150 0.00084 0.00000 0.01432 0.01416 1.88566 A24 1.91315 -0.00204 0.00000 -0.00762 -0.00750 1.90566 A25 1.94184 0.00319 0.00000 0.00416 0.00412 1.94596 A26 1.97143 -0.00153 0.00000 -0.00910 -0.00909 1.96234 A27 1.87671 -0.00011 0.00000 0.00639 0.00635 1.88306 A28 1.99012 -0.00206 0.00000 -0.00078 -0.00077 1.98935 A29 1.85708 -0.00049 0.00000 0.00505 0.00501 1.86209 A30 1.81459 0.00098 0.00000 -0.00482 -0.00480 1.80979 A31 1.88630 -0.00157 0.00000 -0.00448 -0.00450 1.88180 A32 1.89329 0.00090 0.00000 0.00471 0.00471 1.89800 A33 1.94625 0.00194 0.00000 0.00114 0.00110 1.94736 A34 1.87676 0.00176 0.00000 0.00750 0.00751 1.88427 A35 1.96242 -0.00205 0.00000 -0.00906 -0.00908 1.95334 A36 1.89646 -0.00087 0.00000 0.00091 0.00091 1.89738 A37 1.87452 -0.00040 0.00000 -0.00242 -0.00242 1.87211 A38 1.97146 -0.00186 0.00000 -0.00395 -0.00396 1.96750 A39 1.94706 -0.00078 0.00000 0.00114 0.00113 1.94819 A40 1.93715 -0.00011 0.00000 -0.00462 -0.00463 1.93252 A41 1.89169 -0.00049 0.00000 -0.00456 -0.00456 1.88713 A42 1.92126 -0.00811 0.00000 -0.04572 -0.04572 1.87554 A43 2.00396 0.00140 0.00000 0.00408 0.00401 2.00797 A44 2.07549 0.00743 0.00000 0.00977 0.00977 2.08526 A45 1.93111 0.00476 0.00000 0.03164 0.03167 1.96278 A46 1.86016 -0.00336 0.00000 -0.01868 -0.01862 1.84154 A47 1.85477 -0.00278 0.00000 -0.02702 -0.02696 1.82781 A48 2.03369 0.00040 0.00000 -0.00630 -0.00625 2.02744 A49 2.04906 -0.00095 0.00000 -0.00377 -0.00368 2.04538 A50 1.71270 0.00089 0.00000 0.01807 0.01795 1.73065 A51 1.89479 0.00040 0.00000 -0.01512 -0.01512 1.87967 A52 1.89994 0.00096 0.00000 -0.01699 -0.01699 1.88295 D1 -3.05880 -0.00010 0.00000 -0.00020 -0.00020 -3.05900 D2 -0.92942 -0.00143 0.00000 -0.00856 -0.00859 -0.93801 D3 1.23347 -0.00179 0.00000 -0.00950 -0.00948 1.22399 D4 -1.01918 0.00179 0.00000 0.01280 0.01283 -1.00635 D5 1.11020 0.00046 0.00000 0.00444 0.00444 1.11464 D6 -3.01009 0.00009 0.00000 0.00350 0.00355 -3.00654 D7 1.09394 0.00148 0.00000 0.01279 0.01277 1.10671 D8 -3.05987 0.00015 0.00000 0.00442 0.00438 -3.05549 D9 -0.89697 -0.00021 0.00000 0.00348 0.00349 -0.89348 D10 3.03656 -0.00021 0.00000 -0.00520 -0.00524 3.03132 D11 0.94760 -0.00092 0.00000 -0.02074 -0.02070 0.92690 D12 -1.13181 -0.00134 0.00000 -0.01554 -0.01554 -1.14735 D13 1.05913 -0.00019 0.00000 -0.01809 -0.01814 1.04098 D14 3.11092 0.00042 0.00000 -0.00697 -0.00696 3.10395 D15 -1.06476 0.00020 0.00000 -0.01656 -0.01656 -1.08132 D16 0.92355 -0.00116 0.00000 0.00590 0.00585 0.92941 D17 -1.15937 -0.00087 0.00000 0.00832 0.00830 -1.15107 D18 2.96280 0.00052 0.00000 0.01115 0.01113 2.97393 D19 -1.17460 -0.00168 0.00000 -0.00063 -0.00068 -1.17527 D20 3.02566 -0.00139 0.00000 0.00179 0.00177 3.02743 D21 0.86465 -0.00001 0.00000 0.00462 0.00460 0.86925 D22 2.90077 0.00008 0.00000 0.01475 0.01474 2.91551 D23 0.81784 0.00038 0.00000 0.01717 0.01719 0.83503 D24 -1.34317 0.00176 0.00000 0.02000 0.02002 -1.32315 D25 -2.90194 -0.00132 0.00000 -0.03116 -0.03113 -2.93307 D26 1.18479 0.00094 0.00000 -0.02274 -0.02271 1.16208 D27 -0.80651 -0.00154 0.00000 -0.03233 -0.03242 -0.83893 D28 -3.00297 0.00072 0.00000 -0.02391 -0.02401 -3.02697 D29 1.32006 -0.00217 0.00000 -0.04080 -0.04074 1.27933 D30 -0.87640 0.00009 0.00000 -0.03238 -0.03232 -0.90872 D31 -0.83432 0.00012 0.00000 -0.02809 -0.02807 -0.86239 D32 1.35294 -0.00049 0.00000 -0.05203 -0.05203 1.30092 D33 -2.87502 -0.00180 0.00000 -0.05719 -0.05725 -2.93227 D34 1.28741 0.00095 0.00000 -0.02773 -0.02770 1.25970 D35 -2.80851 0.00033 0.00000 -0.05167 -0.05166 -2.86017 D36 -0.75329 -0.00098 0.00000 -0.05682 -0.05688 -0.81017 D37 -2.91131 0.00000 0.00000 -0.02620 -0.02615 -2.93746 D38 -0.72404 -0.00061 0.00000 -0.05014 -0.05011 -0.77415 D39 1.33118 -0.00192 0.00000 -0.05529 -0.05533 1.27585 D40 -0.99990 0.00071 0.00000 -0.00358 -0.00361 -1.00351 D41 -3.12721 -0.00015 0.00000 0.00382 0.00384 -3.12337 D42 1.13839 -0.00071 0.00000 -0.00620 -0.00620 1.13219 D43 -1.44181 0.00080 0.00000 0.02663 0.02663 -1.41518 D44 0.82248 -0.00058 0.00000 0.02139 0.02137 0.84385 D45 2.81428 -0.00028 0.00000 0.01454 0.01451 2.82879 D46 2.71093 -0.00024 0.00000 0.04869 0.04868 2.75961 D47 -1.30797 -0.00162 0.00000 0.04345 0.04342 -1.26455 D48 0.68383 -0.00131 0.00000 0.03661 0.03657 0.72039 D49 0.59502 0.00272 0.00000 0.05752 0.05758 0.65260 D50 2.85931 0.00134 0.00000 0.05228 0.05233 2.91163 D51 -1.43208 0.00165 0.00000 0.04544 0.04547 -1.38661 D52 -1.85586 0.00352 0.00000 0.07374 0.07368 -1.78219 D53 0.31096 0.00433 0.00000 0.05992 0.05996 0.37091 D54 2.40336 0.00292 0.00000 0.06305 0.06308 2.46644 D55 -2.96986 -0.00232 0.00000 -0.03301 -0.03302 -3.00288 D56 -0.93995 -0.00060 0.00000 -0.02406 -0.02407 -0.96403 D57 1.14787 0.00009 0.00000 -0.01921 -0.01922 1.12865 D58 1.05891 -0.00124 0.00000 -0.02336 -0.02335 1.03556 D59 3.08882 0.00048 0.00000 -0.01440 -0.01440 3.07441 D60 -1.10654 0.00116 0.00000 -0.00955 -0.00955 -1.11609 D61 -0.93074 -0.00105 0.00000 -0.02023 -0.02023 -0.95096 D62 1.09917 0.00066 0.00000 -0.01128 -0.01128 1.08789 D63 -3.09620 0.00135 0.00000 -0.00643 -0.00642 -3.10262 D64 -0.94953 0.00014 0.00000 0.00588 0.00590 -0.94363 D65 1.28991 0.00143 0.00000 0.00284 0.00287 1.29278 D66 -2.97857 0.00043 0.00000 0.00557 0.00556 -2.97301 D67 -2.62713 0.00042 0.00000 0.03676 0.03673 -2.59039 D68 1.61543 -0.00075 0.00000 0.02961 0.02960 1.64503 D69 -0.47142 0.00040 0.00000 0.02899 0.02903 -0.44239 D70 3.03394 0.00150 0.00000 -0.00794 -0.00790 3.02604 D71 0.80702 0.00020 0.00000 -0.00791 -0.00771 0.79931 D72 -1.00677 0.00153 0.00000 -0.01070 -0.01094 -1.01772 D73 1.62306 0.00292 0.00000 -0.16990 -0.16984 1.45322 D74 -0.54177 -0.00093 0.00000 -0.19218 -0.19219 -0.73396 D75 -2.74472 -0.00061 0.00000 -0.19714 -0.19719 -2.94191 D76 -1.72740 -0.00249 0.00000 0.17612 0.17601 -1.55139 D77 0.44382 0.00087 0.00000 0.19318 0.19321 0.63703 D78 2.63598 0.00151 0.00000 0.19659 0.19667 2.83265 Item Value Threshold Converged? Maximum Force 0.010091 0.002500 NO RMS Force 0.001934 0.001667 NO Maximum Displacement 0.332907 0.010000 NO RMS Displacement 0.060320 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536118 0.000000 3 C 2.500896 1.544031 0.000000 4 C 2.894069 2.544785 1.544038 0.000000 5 C 2.400433 2.928174 2.557788 1.545844 0.000000 6 C 3.109474 3.829007 3.265744 2.550259 1.539513 7 O 1.397251 2.375805 3.720304 4.155405 3.579798 8 N 2.436694 1.445309 2.465829 3.041402 3.530455 9 O 2.967063 2.450683 1.425112 2.390464 3.026159 10 O 3.611843 3.032222 2.382953 1.414872 2.465667 11 O 1.424395 2.451872 2.890448 2.466868 1.421007 12 O 3.703167 4.804774 4.558188 3.794322 2.415072 13 P 4.573470 5.784050 5.630970 5.161755 3.884171 14 O 5.477400 6.843084 6.875226 6.322427 4.898645 15 O 3.980353 5.146920 5.181212 5.176428 4.108905 16 O 5.599906 6.550968 6.047218 5.568436 4.586682 17 H 1.101512 2.173216 2.761956 3.266279 2.676482 18 H 2.128443 1.113169 2.151811 3.474690 3.875531 19 H 3.454330 2.173053 1.100995 2.135279 3.470465 20 H 3.818226 3.470292 2.151709 1.098466 2.155918 21 H 3.276653 3.823857 3.468560 2.153934 1.098417 22 H 4.074475 4.545817 3.651884 2.735816 2.157164 23 H 2.907985 3.555855 3.027776 2.852005 2.189560 24 H 1.924472 3.219566 4.410488 4.623117 3.735566 25 H 3.338400 2.060818 2.621971 3.278748 4.128556 26 H 2.709271 2.046755 3.359462 3.980155 4.241704 27 H 3.269972 2.591981 1.957934 3.242405 3.873982 28 H 3.379510 3.068157 2.877424 1.940321 2.393993 29 H 3.718956 5.036308 5.355730 5.418730 4.266889 30 H 6.335907 7.308363 6.761182 6.109676 5.084533 6 7 8 9 10 6 C 0.000000 7 O 4.328657 0.000000 8 N 4.785456 2.739256 0.000000 9 O 3.018081 4.254650 3.714600 0.000000 10 O 3.778842 4.597844 2.827145 3.591190 0.000000 11 O 2.483477 2.269667 2.918006 3.508805 3.055111 12 O 1.448367 4.608194 5.658616 4.350530 4.831029 13 P 2.657416 5.312942 6.819625 5.089515 6.325238 14 O 3.909027 5.939711 7.742398 6.464452 7.346030 15 O 2.998215 4.636841 6.355316 4.450439 6.439266 16 O 3.088867 6.554209 7.692822 5.248778 6.829985 17 H 2.794055 2.066792 3.387367 2.656116 4.290686 18 H 4.512503 2.666639 2.158691 2.586469 4.046017 19 H 4.245953 4.524921 2.643849 2.097009 2.464579 20 H 2.601655 5.148531 4.065914 2.506053 2.056700 21 H 2.132582 4.252606 4.120734 4.050759 2.578168 22 H 1.095201 5.351312 5.446333 3.326339 3.910208 23 H 1.090556 4.156172 4.757147 2.378648 4.220235 24 H 4.321209 0.972140 3.599565 4.822464 5.123445 25 H 5.381816 3.726734 1.013152 3.935124 2.823417 26 H 5.459430 2.472358 1.011405 4.476309 3.764658 27 H 3.861330 4.377064 3.890832 0.970563 4.308410 28 H 3.887983 4.156398 2.621199 4.121494 0.969459 29 H 3.448462 4.096051 6.154002 4.799828 6.577843 30 H 3.651007 7.271590 8.370434 6.047562 7.286996 11 12 13 14 15 11 O 0.000000 12 O 2.883727 0.000000 13 P 4.123462 1.626541 0.000000 14 O 4.914299 2.578697 1.473893 0.000000 15 O 4.067765 2.590291 1.627317 2.633571 0.000000 16 O 5.205429 2.571876 1.621205 2.642819 2.473122 17 H 2.064261 3.363358 3.909825 4.929191 3.054242 18 H 3.363107 5.479493 6.222903 7.310415 5.314692 19 H 3.842696 5.582259 6.690295 7.951903 6.245568 20 H 3.374055 3.942192 5.239881 6.487620 5.377192 21 H 1.991174 2.569922 4.186620 4.987095 4.763420 22 H 3.397711 2.067737 3.162131 4.415839 3.729043 23 H 2.810402 2.113361 2.737270 4.132908 2.483801 24 H 2.372092 4.286154 4.859628 5.282506 4.284475 25 H 3.773454 6.392678 7.598934 8.596911 7.142565 26 H 3.342372 6.173055 7.233102 8.037858 6.674739 27 H 4.118709 5.105987 5.669996 7.027856 4.785324 28 H 2.632342 4.704400 6.235761 7.104691 6.405004 29 H 3.895163 2.921723 2.135079 2.721946 0.973348 30 H 5.773791 2.953237 2.131842 2.711325 3.320071 16 17 18 19 20 16 O 0.000000 17 H 4.843873 0.000000 18 H 6.934638 2.393668 0.000000 19 H 7.005990 3.797801 2.581509 0.000000 20 H 5.325152 3.964943 4.257940 2.524526 0.000000 21 H 4.902234 3.665157 4.846813 4.235030 2.593735 22 H 3.078424 3.787182 5.240484 4.465205 2.340713 23 H 3.051512 2.266682 3.994232 4.040616 2.916090 24 H 6.247339 2.338167 3.554290 5.305906 5.568163 25 H 8.341757 4.193764 2.575758 2.359609 4.170335 26 H 8.243879 3.679225 2.435622 3.569747 5.029797 27 H 5.839786 2.885967 2.299212 2.375387 3.425539 28 H 6.947046 4.212278 4.158077 3.137931 2.775048 29 H 3.329980 2.870979 5.175477 6.438466 5.797108 30 H 0.973280 5.664637 7.772172 7.697683 5.803908 21 22 23 24 25 21 H 0.000000 22 H 2.457611 0.000000 23 H 3.058991 1.776261 0.000000 24 H 4.281996 5.392358 4.234773 0.000000 25 H 4.676153 5.898699 5.344172 4.606988 0.000000 26 H 4.800668 6.225944 5.388804 3.343116 1.665738 27 H 4.929802 4.235823 3.079010 5.022217 4.052818 28 H 2.314270 4.194410 4.423211 4.599875 2.839571 29 H 4.905323 4.338702 3.010106 3.616924 7.018850 30 H 5.209038 3.476665 3.832489 6.910130 9.014488 26 27 28 29 30 26 H 0.000000 27 H 4.527536 0.000000 28 H 3.407867 4.813211 0.000000 29 H 6.333500 5.066316 6.420054 0.000000 30 H 8.939417 6.699881 7.376904 4.088578 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327361 1.292460 0.185685 2 6 0 2.620419 0.646202 0.705309 3 6 0 2.366254 -0.862188 0.915529 4 6 0 1.794473 -1.510276 -0.363964 5 6 0 0.602206 -0.705429 -0.929963 6 6 0 -0.704143 -1.032453 -0.183903 7 8 0 1.598088 2.632323 -0.103772 8 7 0 3.687846 0.866871 -0.243807 9 8 0 1.420979 -1.084892 1.958506 10 8 0 2.861004 -1.627602 -1.286249 11 8 0 0.881706 0.684710 -1.023005 12 8 0 -1.791658 -0.388435 -0.891235 13 15 0 -3.089605 0.132117 -0.060576 14 8 0 -4.026465 0.898112 -0.901946 15 8 0 -2.492061 0.909102 1.238423 16 8 0 -3.667104 -1.192621 0.674183 17 1 0 0.533650 1.204001 0.944320 18 1 0 2.798530 1.090115 1.710477 19 1 0 3.322440 -1.367926 1.120781 20 1 0 1.433131 -2.513564 -0.100389 21 1 0 0.454027 -1.011343 -1.974462 22 1 0 -0.870060 -2.114332 -0.222303 23 1 0 -0.657798 -0.722471 0.860643 24 1 0 0.804039 3.002631 -0.524980 25 1 0 4.507379 0.303893 -0.049131 26 1 0 3.933165 1.845983 -0.307820 27 1 0 1.759522 -0.667943 2.766921 28 1 0 2.765812 -0.912232 -1.933579 29 1 0 -2.271127 1.816641 0.964624 30 1 0 -4.298892 -1.618780 0.068786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8814068 0.2724407 0.2527795 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1468.2969945453 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98149137 A.U. after 12 cycles Convg = 0.5733D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009734717 RMS 0.001799019 Step number 16 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.34D-01 RLast= 5.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -16.42108 -0.00258 0.00288 0.00448 0.00507 Eigenvalues --- 0.00804 0.01075 0.01304 0.01345 0.01864 Eigenvalues --- 0.02566 0.03107 0.03541 0.03825 0.04603 Eigenvalues --- 0.04637 0.04937 0.04991 0.05174 0.05323 Eigenvalues --- 0.05458 0.05525 0.05722 0.05896 0.06166 Eigenvalues --- 0.06440 0.06770 0.07144 0.07523 0.08811 Eigenvalues --- 0.08982 0.10399 0.10751 0.11713 0.13648 Eigenvalues --- 0.13832 0.14123 0.14456 0.14632 0.15841 Eigenvalues --- 0.15898 0.16004 0.16039 0.16387 0.16477 Eigenvalues --- 0.16781 0.17082 0.17451 0.17948 0.18815 Eigenvalues --- 0.20771 0.21055 0.21585 0.22532 0.25511 Eigenvalues --- 0.26568 0.27213 0.27486 0.28303 0.31877 Eigenvalues --- 0.33991 0.34347 0.34373 0.34407 0.34496 Eigenvalues --- 0.34534 0.34940 0.36091 0.37599 0.38294 Eigenvalues --- 0.40668 0.41271 0.42134 0.43982 0.44505 Eigenvalues --- 0.51054 0.51211 0.51583 0.56096 0.60571 Eigenvalues --- 0.77242 0.77434 0.98579 0.991541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 16.421077 Eigenvector: 1 R1 0.00503 R2 -0.00569 R3 -0.04736 R4 0.00568 R5 -0.02017 R6 -0.07561 R7 0.02990 R8 -0.02415 R9 0.00726 R10 0.01749 R11 -0.02609 R12 0.10086 R13 0.02974 R14 0.09275 R15 -0.07801 R16 0.02348 R17 0.06511 R18 -0.00421 R19 0.01682 R20 0.04987 R21 -0.04485 R22 -0.08800 R23 0.01859 R24 0.02041 R25 0.51545 R26 -0.12113 R27 0.26726 R28 0.25361 R29 0.00167 R30 -0.00460 A1 0.03049 A2 0.01305 A3 0.00223 A4 -0.08015 A5 0.02298 A6 0.01020 A7 -0.00665 A8 0.01337 A9 -0.03302 A10 0.01368 A11 -0.02105 A12 0.02954 A13 -0.04384 A14 0.00119 A15 0.01901 A16 0.00120 A17 -0.02827 A18 0.04833 A19 -0.00955 A20 -0.06504 A21 -0.04155 A22 0.03002 A23 -0.01776 A24 0.10451 A25 -0.15033 A26 0.05661 A27 0.01963 A28 0.09946 A29 0.03573 A30 -0.05682 A31 0.04671 A32 -0.04126 A33 -0.07210 A34 -0.05022 A35 0.07909 A36 0.03450 A37 0.01551 A38 0.07397 A39 0.07405 A40 -0.00922 A41 -0.01347 A42 0.09947 A43 -0.05235 A44 -0.20587 A45 0.02378 A46 -0.01496 A47 -0.10856 A48 -0.09460 A49 -0.00794 A50 0.21314 A51 0.01791 A52 -0.03599 D1 0.00938 D2 0.03018 D3 0.05323 D4 -0.06207 D5 -0.04126 D6 -0.01822 D7 -0.03900 D8 -0.01820 D9 0.00485 D10 0.03657 D11 0.04926 D12 0.07277 D13 -0.00324 D14 -0.00837 D15 -0.02144 D16 0.03446 D17 0.06105 D18 -0.01442 D19 0.01376 D20 0.04035 D21 -0.03513 D22 -0.01764 D23 0.00895 D24 -0.06653 D25 0.06022 D26 -0.04428 D27 0.06931 D28 -0.03519 D29 0.07359 D30 -0.03091 D31 -0.00824 D32 -0.02157 D33 0.04525 D34 -0.03226 D35 -0.04560 D36 0.02123 D37 0.00995 D38 -0.00338 D39 0.06344 D40 -0.03670 D41 0.01569 D42 0.02295 D43 -0.03312 D44 0.02271 D45 -0.00397 D46 0.03678 D47 0.09262 D48 0.06594 D49 -0.10087 D50 -0.04503 D51 -0.07171 D52 -0.19576 D53 -0.23425 D54 -0.16574 D55 0.07421 D56 0.01825 D57 -0.01045 D58 0.04285 D59 -0.01311 D60 -0.04181 D61 0.03756 D62 -0.01840 D63 -0.04709 D64 0.01056 D65 -0.06272 D66 -0.00657 D67 -0.04211 D68 0.00823 D69 -0.04943 D70 -0.08750 D71 0.02792 D72 -0.16156 D73 -0.06034 D74 -0.01444 D75 -0.10686 D76 0.07942 D77 0.01663 D78 0.05269 Eigenvalue 2 out of range, new value = 0.002577 Eigenvector: 1 R1 0.00337 R2 0.00599 R3 -0.00113 R4 -0.00158 R5 0.00347 R6 0.00794 R7 -0.00582 R8 -0.00037 R9 -0.00172 R10 -0.00145 R11 0.00490 R12 -0.00656 R13 0.00002 R14 -0.00534 R15 0.00658 R16 -0.00247 R17 0.00737 R18 0.00023 R19 -0.00148 R20 -0.00046 R21 -0.00039 R22 0.00159 R23 -0.00042 R24 0.00673 R25 -0.03223 R26 -0.00342 R27 0.00921 R28 0.01324 R29 -0.01169 R30 -0.01046 A1 0.00623 A2 0.00373 A3 -0.00297 A4 0.00474 A5 -0.01388 A6 0.00206 A7 0.00330 A8 0.01763 A9 0.00463 A10 -0.00775 A11 0.00340 A12 -0.02002 A13 0.01179 A14 -0.00152 A15 -0.00548 A16 -0.00857 A17 0.00797 A18 -0.00355 A19 0.01137 A20 0.00308 A21 0.00165 A22 -0.02026 A23 0.00906 A24 -0.00450 A25 0.01052 A26 -0.00899 A27 -0.00188 A28 -0.00755 A29 0.01015 A30 -0.00179 A31 -0.00427 A32 0.00599 A33 0.00805 A34 0.00559 A35 -0.01612 A36 0.00128 A37 -0.00469 A38 -0.01144 A39 -0.00861 A40 -0.01257 A41 -0.00343 A42 -0.04548 A43 0.00330 A44 0.02137 A45 0.03758 A46 -0.02468 A47 -0.02734 A48 -0.00842 A49 -0.01210 A50 0.02960 A51 0.03572 A52 0.03188 D1 0.00418 D2 0.00755 D3 -0.00358 D4 0.01600 D5 0.01937 D6 0.00824 D7 0.01905 D8 0.02241 D9 0.01129 D10 -0.01903 D11 -0.02955 D12 -0.02711 D13 0.01044 D14 0.02305 D15 0.01035 D16 -0.03362 D17 -0.02962 D18 -0.02025 D19 -0.05279 D20 -0.04879 D21 -0.03942 D22 -0.02495 D23 -0.02095 D24 -0.01158 D25 -0.13871 D26 -0.10609 D27 -0.12803 D28 -0.09541 D29 -0.14410 D30 -0.11148 D31 0.02712 D32 0.01114 D33 0.00833 D34 0.02683 D35 0.01086 D36 0.00805 D37 0.02244 D38 0.00647 D39 0.00366 D40 0.02710 D41 0.01903 D42 0.01644 D43 -0.00407 D44 -0.01306 D45 -0.02114 D46 -0.00185 D47 -0.01083 D48 -0.01891 D49 0.01034 D50 0.00136 D51 -0.00673 D52 -0.26323 D53 -0.25980 D54 -0.26451 D55 -0.01722 D56 -0.00975 D57 0.00072 D58 -0.00753 D59 -0.00005 D60 0.01042 D61 -0.00767 D62 -0.00020 D63 0.01027 D64 -0.00636 D65 -0.00622 D66 0.00118 D67 -0.10412 D68 -0.11186 D69 -0.10736 D70 0.01892 D71 0.02265 D72 0.00836 D73 0.34929 D74 0.32558 D75 0.32381 D76 -0.33065 D77 -0.31177 D78 -0.30708 Cosine: 0.876 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.67177 0.32823 Cosine: 0.876 > 0.500 Length: 0.926 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.03647794 RMS(Int)= 0.00040113 Iteration 2 RMS(Cart)= 0.00070950 RMS(Int)= 0.00001475 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001474 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90284 -0.00138 -0.00188 0.00054 -0.00133 2.90151 R2 2.64042 0.00063 0.00144 0.00214 0.00359 2.64401 R3 2.69172 0.00038 -0.00015 0.00013 -0.00002 2.69170 R4 2.08156 0.00012 -0.00005 -0.00005 -0.00010 2.08145 R5 2.91780 0.00251 0.00133 0.00497 0.00630 2.92410 R6 2.73124 0.00263 0.00110 0.00203 0.00313 2.73437 R7 2.10358 -0.00101 0.00038 -0.00229 -0.00192 2.10167 R8 2.91781 0.00129 0.00113 0.00178 0.00291 2.92072 R9 2.69307 0.00069 0.00146 -0.00144 0.00003 2.69310 R10 2.08058 -0.00041 -0.00016 -0.00035 -0.00051 2.08007 R11 2.92122 0.00027 -0.00105 -0.00004 -0.00110 2.92012 R12 2.67372 0.00246 0.00444 0.00294 0.00738 2.68110 R13 2.07580 -0.00080 -0.00071 -0.00161 -0.00231 2.07349 R14 2.90926 -0.00239 -0.00038 -0.00164 -0.00202 2.90724 R15 2.68531 0.00335 0.00065 0.00444 0.00509 2.69040 R16 2.07571 -0.00089 -0.00014 -0.00159 -0.00174 2.07397 R17 2.73702 -0.00091 -0.00184 0.00377 0.00193 2.73895 R18 2.06963 -0.00002 -0.00041 0.00003 -0.00038 2.06925 R19 2.06085 -0.00068 0.00002 -0.00127 -0.00125 2.05961 R20 1.83708 -0.00129 -0.00060 -0.00028 -0.00088 1.83620 R21 1.91458 0.00099 0.00057 -0.00110 -0.00053 1.91405 R22 1.91128 0.00257 0.00097 -0.00017 0.00080 1.91208 R23 1.83410 -0.00021 0.00002 0.00018 0.00020 1.83430 R24 1.83201 0.00060 -0.00178 0.00396 0.00218 1.83419 R25 3.07372 -0.00973 -0.00118 0.00011 -0.00107 3.07265 R26 2.78525 0.00018 -0.00144 -0.00306 -0.00451 2.78075 R27 3.07518 -0.00414 0.00070 0.00400 0.00469 3.07988 R28 3.06363 -0.00276 0.00093 0.00532 0.00625 3.06988 R29 1.83936 -0.00157 -0.00169 -0.00496 -0.00664 1.83272 R30 1.83923 -0.00110 -0.00166 -0.00428 -0.00594 1.83329 A1 1.88642 -0.00116 -0.00075 -0.00058 -0.00132 1.88510 A2 1.95078 -0.00012 -0.00317 0.00141 -0.00173 1.94905 A3 1.91749 -0.00018 0.00161 -0.00177 -0.00016 1.91733 A4 1.86918 0.00160 -0.00166 0.00075 -0.00090 1.86828 A5 1.93831 0.00023 0.00306 -0.00016 0.00291 1.94122 A6 1.90151 -0.00032 0.00081 0.00040 0.00121 1.90271 A7 1.89493 0.00002 0.00038 0.00262 0.00299 1.89792 A8 1.91274 -0.00148 -0.00394 0.00246 -0.00152 1.91121 A9 1.84665 0.00088 -0.00180 -0.00269 -0.00451 1.84214 A10 1.93921 0.00133 0.00403 0.00298 0.00701 1.94622 A11 1.86813 0.00012 -0.00202 0.00114 -0.00085 1.86729 A12 1.99755 -0.00083 0.00303 -0.00641 -0.00337 1.99418 A13 1.93712 0.00107 0.00269 -0.00127 0.00143 1.93854 A14 1.94066 -0.00073 -0.00139 -0.00219 -0.00358 1.93708 A15 1.90833 0.00006 0.00089 0.00064 0.00152 1.90985 A16 1.87051 0.00052 -0.00004 0.00096 0.00092 1.87143 A17 1.85802 0.00014 -0.00316 0.00038 -0.00279 1.85523 A18 1.94748 -0.00100 0.00099 0.00158 0.00258 1.95006 A19 1.95033 -0.00051 -0.00090 0.00007 -0.00077 1.94956 A20 1.87112 0.00276 0.00336 0.00778 0.01116 1.88228 A21 1.88215 0.00064 -0.00559 0.00199 -0.00357 1.87858 A22 1.96697 -0.00091 0.00484 -0.00813 -0.00329 1.96368 A23 1.88566 0.00033 -0.00465 0.00082 -0.00378 1.88187 A24 1.90566 -0.00231 0.00246 -0.00224 0.00017 1.90583 A25 1.94596 0.00376 -0.00135 0.00570 0.00437 1.95033 A26 1.96234 -0.00096 0.00298 -0.00669 -0.00372 1.95861 A27 1.88306 -0.00124 -0.00209 -0.00620 -0.00828 1.87478 A28 1.98935 -0.00269 0.00025 0.00145 0.00170 1.99105 A29 1.86209 -0.00066 -0.00164 0.00413 0.00251 1.86460 A30 1.80979 0.00165 0.00158 0.00131 0.00286 1.81265 A31 1.88180 -0.00076 0.00148 -0.00012 0.00135 1.88315 A32 1.89800 0.00045 -0.00155 -0.00319 -0.00474 1.89326 A33 1.94736 0.00171 -0.00036 0.00412 0.00377 1.95112 A34 1.88427 0.00064 -0.00247 -0.00179 -0.00427 1.88001 A35 1.95334 -0.00133 0.00298 0.00027 0.00324 1.95658 A36 1.89738 -0.00069 -0.00030 0.00040 0.00011 1.89749 A37 1.87211 0.00053 0.00079 0.00338 0.00417 1.87628 A38 1.96750 -0.00121 0.00130 0.00201 0.00329 1.97079 A39 1.94819 -0.00148 -0.00037 0.00532 0.00493 1.95312 A40 1.93252 0.00007 0.00152 0.00221 0.00369 1.93621 A41 1.88713 0.00096 0.00150 0.00126 0.00275 1.88989 A42 1.87554 0.00116 0.01501 -0.01079 0.00421 1.87975 A43 2.00797 0.00078 -0.00132 0.00099 -0.00032 2.00765 A44 2.08526 0.00605 -0.00321 0.00352 0.00032 2.08558 A45 1.96278 -0.00261 -0.01040 -0.00080 -0.01121 1.95157 A46 1.84154 0.00219 0.00611 0.00342 0.00953 1.85107 A47 1.82781 0.00396 0.00885 0.00005 0.00890 1.83672 A48 2.02744 0.00239 0.00205 0.00248 0.00452 2.03196 A49 2.04538 0.00066 0.00121 0.00225 0.00344 2.04882 A50 1.73065 -0.00647 -0.00589 -0.00794 -0.01380 1.71685 A51 1.87967 0.00272 0.00496 0.01642 0.02139 1.90106 A52 1.88295 0.00340 0.00558 0.01265 0.01822 1.90117 D1 -3.05900 -0.00017 0.00007 0.00848 0.00855 -3.05045 D2 -0.93801 0.00057 0.00282 0.01527 0.01809 -0.91992 D3 1.22399 -0.00075 0.00311 0.00728 0.01039 1.23438 D4 -1.00635 0.00099 -0.00421 0.00985 0.00564 -1.00071 D5 1.11464 0.00173 -0.00146 0.01665 0.01518 1.12982 D6 -3.00654 0.00041 -0.00117 0.00866 0.00748 -2.99906 D7 1.10671 0.00039 -0.00419 0.01010 0.00591 1.11262 D8 -3.05549 0.00112 -0.00144 0.01689 0.01546 -3.04004 D9 -0.89348 -0.00020 -0.00115 0.00890 0.00775 -0.88573 D10 3.03132 -0.00057 0.00172 0.02662 0.02835 3.05967 D11 0.92690 -0.00068 0.00680 0.02484 0.03163 0.95853 D12 -1.14735 -0.00139 0.00510 0.02398 0.02908 -1.11827 D13 1.04098 0.00076 0.00596 -0.00021 0.00575 1.04673 D14 3.10395 0.00027 0.00229 0.00035 0.00263 3.10658 D15 -1.08132 0.00128 0.00544 0.00082 0.00625 -1.07507 D16 0.92941 -0.00076 -0.00192 -0.00637 -0.00828 0.92113 D17 -1.15107 -0.00164 -0.00273 -0.00530 -0.00802 -1.15909 D18 2.97393 0.00008 -0.00365 -0.00627 -0.00992 2.96402 D19 -1.17527 0.00023 0.00022 -0.01295 -0.01272 -1.18799 D20 3.02743 -0.00065 -0.00058 -0.01188 -0.01247 3.01497 D21 0.86925 0.00107 -0.00151 -0.01285 -0.01436 0.85489 D22 2.91551 0.00033 -0.00484 -0.00765 -0.01249 2.90302 D23 0.83503 -0.00055 -0.00564 -0.00658 -0.01223 0.82280 D24 -1.32315 0.00117 -0.00657 -0.00755 -0.01413 -1.33728 D25 -2.93307 -0.00142 0.01022 -0.01585 -0.00563 -2.93869 D26 1.16208 0.00062 0.00745 -0.02461 -0.01717 1.14491 D27 -0.83893 -0.00151 0.01064 -0.00910 0.00158 -0.83735 D28 -3.02697 0.00052 0.00788 -0.01786 -0.00996 -3.03694 D29 1.27933 -0.00095 0.01337 -0.00998 0.00338 1.28270 D30 -0.90872 0.00109 0.01061 -0.01874 -0.00816 -0.91688 D31 -0.86239 0.00040 0.00921 -0.00620 0.00300 -0.85939 D32 1.30092 0.00084 0.01708 -0.01097 0.00611 1.30703 D33 -2.93227 -0.00010 0.01879 -0.00849 0.01031 -2.92196 D34 1.25970 0.00048 0.00909 -0.00903 0.00005 1.25975 D35 -2.86017 0.00092 0.01696 -0.01380 0.00316 -2.85702 D36 -0.81017 -0.00002 0.01867 -0.01133 0.00735 -0.80281 D37 -2.93746 -0.00034 0.00858 -0.00649 0.00207 -2.93539 D38 -0.77415 0.00009 0.01645 -0.01127 0.00518 -0.76897 D39 1.27585 -0.00085 0.01816 -0.00879 0.00938 1.28523 D40 -1.00351 0.00070 0.00119 -0.00568 -0.00449 -1.00800 D41 -3.12337 -0.00051 -0.00126 -0.00343 -0.00469 -3.12806 D42 1.13219 -0.00045 0.00203 -0.00530 -0.00327 1.12892 D43 -1.41518 0.00108 -0.00874 0.01246 0.00371 -1.41147 D44 0.84385 -0.00021 -0.00701 0.01366 0.00663 0.85048 D45 2.82879 0.00052 -0.00476 0.00799 0.00325 2.83203 D46 2.75961 -0.00148 -0.01598 0.00810 -0.00786 2.75174 D47 -1.26455 -0.00277 -0.01425 0.00931 -0.00494 -1.26949 D48 0.72039 -0.00203 -0.01200 0.00364 -0.00833 0.71206 D49 0.65260 0.00177 -0.01890 0.01545 -0.00348 0.64913 D50 2.91163 0.00048 -0.01717 0.01665 -0.00056 2.91108 D51 -1.38661 0.00121 -0.01492 0.01099 -0.00394 -1.39055 D52 -1.78219 0.00452 -0.02418 0.04201 0.01786 -1.76432 D53 0.37091 0.00523 -0.01968 0.04233 0.02264 0.39355 D54 2.46644 0.00347 -0.02070 0.03660 0.01588 2.48232 D55 -3.00288 -0.00067 0.01084 0.01531 0.02615 -2.97673 D56 -0.96403 -0.00007 0.00790 0.01142 0.01933 -0.94470 D57 1.12865 0.00042 0.00631 0.01239 0.01870 1.14735 D58 1.03556 -0.00034 0.00766 0.01833 0.02600 1.06156 D59 3.07441 0.00025 0.00473 0.01445 0.01918 3.09359 D60 -1.11609 0.00074 0.00313 0.01542 0.01855 -1.09754 D61 -0.95096 -0.00052 0.00664 0.01342 0.02006 -0.93090 D62 1.08789 0.00007 0.00370 0.00954 0.01324 1.10113 D63 -3.10262 0.00057 0.00211 0.01051 0.01261 -3.09001 D64 -0.94363 -0.00100 -0.00194 -0.01050 -0.01245 -0.95607 D65 1.29278 0.00105 -0.00094 -0.00720 -0.00816 1.28462 D66 -2.97301 -0.00003 -0.00183 -0.00075 -0.00257 -2.97558 D67 -2.59039 -0.00024 -0.01206 -0.03638 -0.04843 -2.63882 D68 1.64503 -0.00071 -0.00972 -0.03160 -0.04132 1.60372 D69 -0.44239 0.00053 -0.00953 -0.03110 -0.04064 -0.48302 D70 3.02604 0.00155 0.00259 -0.01521 -0.01264 3.01340 D71 0.79931 -0.00135 0.00253 -0.02034 -0.01784 0.78146 D72 -1.01772 0.00357 0.00359 -0.01285 -0.00921 -1.02693 D73 1.45322 0.00035 0.05575 -0.05233 0.00343 1.45665 D74 -0.73396 0.00038 0.06308 -0.05572 0.00735 -0.72661 D75 -2.94191 0.00293 0.06472 -0.05413 0.01059 -2.93133 D76 -1.55139 -0.00034 -0.05777 0.05851 0.00074 -1.55065 D77 0.63703 -0.00009 -0.06342 0.05904 -0.00438 0.63265 D78 2.83265 -0.00155 -0.06455 0.05749 -0.00706 2.82559 Item Value Threshold Converged? Maximum Force 0.009735 0.002500 NO RMS Force 0.001799 0.001667 NO Maximum Displacement 0.201677 0.010000 NO RMS Displacement 0.036479 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535412 0.000000 3 C 2.505726 1.547366 0.000000 4 C 2.897983 2.550048 1.545576 0.000000 5 C 2.402448 2.930109 2.557909 1.545263 0.000000 6 C 3.107873 3.826737 3.266744 2.552680 1.538445 7 O 1.399149 2.375584 3.725321 4.158925 3.583419 8 N 2.436132 1.446964 2.475879 3.062285 3.548392 9 O 2.973964 2.450489 1.425126 2.392551 3.027278 10 O 3.624213 3.053961 2.397040 1.418778 2.465662 11 O 1.424384 2.449834 2.890034 2.465501 1.423700 12 O 3.723493 4.819411 4.568861 3.795118 2.416191 13 P 4.637232 5.836770 5.668236 5.175667 3.897479 14 O 5.523332 6.879822 6.897652 6.320591 4.895519 15 O 4.101725 5.254046 5.260589 5.230551 4.159405 16 O 5.672443 6.613086 6.093754 5.583936 4.602403 17 H 1.101458 2.172442 2.769439 3.271058 2.676164 18 H 2.123618 1.112155 2.153325 3.476698 3.871339 19 H 3.457694 2.176902 1.100725 2.134291 3.468677 20 H 3.817935 3.471488 2.149481 1.097242 2.151679 21 H 3.279354 3.825401 3.464500 2.146533 1.097497 22 H 4.066772 4.532870 3.636803 2.726397 2.152569 23 H 2.901220 3.554859 3.040730 2.866791 2.190795 24 H 1.928608 3.221795 4.419888 4.637254 3.751987 25 H 3.339392 2.064235 2.635676 3.304802 4.149244 26 H 2.704694 2.051812 3.370857 3.997781 4.254159 27 H 3.281360 2.594530 1.959869 3.245632 3.877288 28 H 3.387903 3.081846 2.885858 1.947426 2.402103 29 H 3.846514 5.144673 5.433194 5.483718 4.332776 30 H 6.401917 7.360475 6.796344 6.114837 5.096023 6 7 8 9 10 6 C 0.000000 7 O 4.329724 0.000000 8 N 4.797243 2.727527 0.000000 9 O 3.020842 4.263708 3.719662 0.000000 10 O 3.780449 4.608281 2.868306 3.602369 0.000000 11 O 2.486155 2.270421 2.923356 3.513233 3.054498 12 O 1.449388 4.634044 5.682294 4.366482 4.825564 13 P 2.658027 5.391992 6.876562 5.131696 6.333906 14 O 3.899729 6.004193 7.781762 6.495244 7.335451 15 O 3.004277 4.781108 6.469540 4.516804 6.502523 16 O 3.107310 6.640133 7.754596 5.309941 6.832929 17 H 2.789910 2.070416 3.386690 2.667453 4.303037 18 H 4.500882 2.666888 2.157060 2.579501 4.068805 19 H 4.247300 4.527481 2.651178 2.098604 2.475907 20 H 2.600529 5.148970 4.085271 2.501742 2.059265 21 H 2.132891 4.257588 4.140592 4.048303 2.564782 22 H 1.095002 5.348187 5.452011 3.308603 3.901823 23 H 1.089897 4.149482 4.766553 2.397025 4.235714 24 H 4.329115 0.971676 3.599990 4.831253 5.145905 25 H 5.398357 3.715607 1.012873 3.943037 2.872726 26 H 5.464281 2.453631 1.011828 4.481854 3.802801 27 H 3.864705 4.391672 3.893041 0.970668 4.322817 28 H 3.896412 4.160538 2.652285 4.130839 0.970614 29 H 3.457634 4.256453 6.278869 4.848576 6.661810 30 H 3.674330 7.352273 8.422112 6.099332 7.274328 11 12 13 14 15 11 O 0.000000 12 O 2.901991 0.000000 13 P 4.171362 1.625974 0.000000 14 O 4.942841 2.566617 1.471508 0.000000 15 O 4.166338 2.601182 1.629801 2.637424 0.000000 16 O 5.254850 2.582853 1.624511 2.646456 2.462914 17 H 2.065077 3.384711 3.979461 4.980677 3.176871 18 H 3.357881 5.488413 6.275112 7.349538 5.418811 19 H 3.838753 5.589804 6.723556 7.970419 6.322856 20 H 3.370881 3.933664 5.232978 6.468970 5.397853 21 H 1.994964 2.563833 4.183752 4.968579 4.800005 22 H 3.398178 2.065352 3.140182 4.395442 3.699843 23 H 2.807962 2.115994 2.750859 4.132324 2.490077 24 H 2.389594 4.321066 4.942545 5.353935 4.421589 25 H 3.779164 6.417648 7.654230 8.634396 7.253175 26 H 3.342606 6.191622 7.290291 8.077591 6.793797 27 H 4.126521 5.127302 5.725261 7.073437 4.866829 28 H 2.632711 4.708036 6.255131 7.103451 6.481042 29 H 4.013094 2.947585 2.149882 2.743427 0.969831 30 H 5.818808 2.974182 2.145393 2.731225 3.315386 16 17 18 19 20 16 O 0.000000 17 H 4.930347 0.000000 18 H 7.001129 2.385400 0.000000 19 H 7.046977 3.805605 2.590039 0.000000 20 H 5.318434 3.964600 4.254490 2.523803 0.000000 21 H 4.893363 3.665341 4.843380 4.227243 2.584174 22 H 3.062193 3.776411 5.216694 4.450293 2.326376 23 H 3.103255 2.255479 3.982082 4.056927 2.930811 24 H 6.334610 2.334424 3.547555 5.313182 5.577933 25 H 8.402339 4.196004 2.577439 2.372426 4.197646 26 H 8.307037 3.673128 2.440504 3.582329 5.046119 27 H 5.916663 2.902720 2.295919 2.378320 3.421460 28 H 6.960746 4.221188 4.172132 3.140448 2.783485 29 H 3.326324 2.980628 5.271281 6.515329 5.827528 30 H 0.970137 5.745311 7.828958 7.724810 5.787990 21 22 23 24 25 21 H 0.000000 22 H 2.459473 0.000000 23 H 3.059825 1.775635 0.000000 24 H 4.305069 5.399934 4.225738 0.000000 25 H 4.697878 5.908743 5.361322 4.606859 0.000000 26 H 4.816143 6.226395 5.388994 3.333404 1.667977 27 H 4.929780 4.217974 3.094694 5.032654 4.055565 28 H 2.315000 4.198635 4.438112 4.620765 2.873241 29 H 4.968803 4.320970 2.994761 3.775923 7.137872 30 H 5.195771 3.471150 3.884713 6.997799 9.063309 26 27 28 29 30 26 H 0.000000 27 H 4.532669 0.000000 28 H 3.435478 4.824355 0.000000 29 H 6.464424 5.123486 6.520700 0.000000 30 H 8.993087 6.766689 7.377383 4.096779 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368067 1.297690 0.188073 2 6 0 2.650547 0.628751 0.703103 3 6 0 2.375635 -0.879797 0.910583 4 6 0 1.780537 -1.516832 -0.365681 5 6 0 0.597343 -0.690696 -0.918302 6 6 0 -0.708409 -0.988178 -0.161117 7 8 0 1.665282 2.632494 -0.107864 8 7 0 3.723027 0.847348 -0.243315 9 8 0 1.437322 -1.087613 1.962897 10 8 0 2.829957 -1.661205 -1.309506 11 8 0 0.908265 0.695065 -1.017869 12 8 0 -1.794685 -0.352060 -0.879506 13 15 0 -3.114476 0.137358 -0.065619 14 8 0 -4.028927 0.910468 -0.920849 15 8 0 -2.566047 0.887070 1.273563 16 8 0 -3.703441 -1.203062 0.638247 17 1 0 0.576206 1.225025 0.950232 18 1 0 2.832244 1.067264 1.708876 19 1 0 3.325416 -1.402010 1.102433 20 1 0 1.399591 -2.509601 -0.095073 21 1 0 0.438599 -0.999929 -1.959299 22 1 0 -0.883027 -2.068969 -0.181810 23 1 0 -0.657105 -0.661996 0.877560 24 1 0 0.870576 3.028196 -0.502854 25 1 0 4.538468 0.277152 -0.053994 26 1 0 3.973461 1.825371 -0.310766 27 1 0 1.790913 -0.681857 2.770692 28 1 0 2.752697 -0.936007 -1.949984 29 1 0 -2.345640 1.805186 1.052072 30 1 0 -4.320572 -1.634518 0.026559 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8781444 0.2684409 0.2494771 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1463.7062041702 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98191050 A.U. after 11 cycles Convg = 0.4601D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009817840 RMS 0.001672729 Step number 17 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -17.34765 -0.00247 0.00283 0.00448 0.00515 Eigenvalues --- 0.00809 0.00835 0.01308 0.01357 0.01688 Eigenvalues --- 0.02476 0.03070 0.03484 0.03821 0.04619 Eigenvalues --- 0.04694 0.04928 0.04988 0.05139 0.05323 Eigenvalues --- 0.05434 0.05547 0.05720 0.05950 0.06169 Eigenvalues --- 0.06423 0.06930 0.07242 0.07609 0.08858 Eigenvalues --- 0.09136 0.10435 0.10761 0.11811 0.13732 Eigenvalues --- 0.14041 0.14122 0.14233 0.14605 0.15403 Eigenvalues --- 0.15873 0.16018 0.16031 0.16204 0.16479 Eigenvalues --- 0.16737 0.17029 0.17580 0.17978 0.19117 Eigenvalues --- 0.20633 0.21217 0.21536 0.22601 0.25573 Eigenvalues --- 0.26548 0.27229 0.27458 0.28809 0.31579 Eigenvalues --- 0.34245 0.34348 0.34368 0.34410 0.34500 Eigenvalues --- 0.34598 0.35013 0.37104 0.37969 0.38757 Eigenvalues --- 0.40444 0.41274 0.42001 0.43996 0.44495 Eigenvalues --- 0.51146 0.51230 0.51590 0.56273 0.61572 Eigenvalues --- 0.77255 0.77646 0.98462 0.994251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 17.347651 Eigenvector: 1 R1 0.00325 R2 -0.00627 R3 -0.04899 R4 0.00621 R5 -0.01686 R6 -0.07441 R7 0.02906 R8 -0.02359 R9 0.00804 R10 0.01748 R11 -0.02625 R12 0.10688 R13 0.02991 R14 0.09135 R15 -0.07556 R16 0.02278 R17 0.06693 R18 -0.00411 R19 0.01633 R20 0.04962 R21 -0.04489 R22 -0.08708 R23 0.01877 R24 0.02340 R25 0.51647 R26 -0.12339 R27 0.26844 R28 0.25731 R29 0.00035 R30 -0.00533 A1 0.02944 A2 0.01366 A3 0.00172 A4 -0.08019 A5 0.02407 A6 0.01013 A7 -0.00684 A8 0.01168 A9 -0.03254 A10 0.01569 A11 -0.02132 A12 0.02899 A13 -0.04326 A14 0.00033 A15 0.01943 A16 0.00139 A17 -0.02855 A18 0.04829 A19 -0.01036 A20 -0.06264 A21 -0.04223 A22 0.02924 A23 -0.01758 A24 0.10446 A25 -0.14871 A26 0.05669 A27 0.01839 A28 0.09783 A29 0.03531 A30 -0.05600 A31 0.04630 A32 -0.04182 A33 -0.07136 A34 -0.05019 A35 0.07904 A36 0.03429 A37 0.01690 A38 0.07350 A39 0.07334 A40 -0.01054 A41 -0.01268 A42 0.10248 A43 -0.05279 A44 -0.19996 A45 0.02284 A46 -0.01399 A47 -0.10821 A48 -0.09421 A49 -0.00774 A50 0.21137 A51 0.02384 A52 -0.03108 D1 0.00952 D2 0.03177 D3 0.05348 D4 -0.06226 D5 -0.04001 D6 -0.01830 D7 -0.03926 D8 -0.01700 D9 0.00471 D10 0.03727 D11 0.04965 D12 0.07297 D13 -0.00205 D14 -0.00791 D15 -0.01995 D16 0.03394 D17 0.06030 D18 -0.01476 D19 0.01402 D20 0.04037 D21 -0.03468 D22 -0.01784 D23 0.00852 D24 -0.06654 D25 0.05958 D26 -0.04511 D27 0.06885 D28 -0.03583 D29 0.07414 D30 -0.03055 D31 -0.00747 D32 -0.02118 D33 0.04617 D34 -0.03207 D35 -0.04578 D36 0.02157 D37 0.01001 D38 -0.00370 D39 0.06365 D40 -0.03666 D41 0.01533 D42 0.02280 D43 -0.03215 D44 0.02325 D45 -0.00370 D46 0.03579 D47 0.09119 D48 0.06424 D49 -0.10063 D50 -0.04522 D51 -0.07217 D52 -0.19493 D53 -0.23330 D54 -0.16620 D55 0.07516 D56 0.01869 D57 -0.00997 D58 0.04352 D59 -0.01295 D60 -0.04160 D61 0.03758 D62 -0.01889 D63 -0.04754 D64 0.00932 D65 -0.06289 D66 -0.00697 D67 -0.04486 D68 0.00635 D69 -0.05066 D70 -0.08805 D71 0.02654 D72 -0.16144 D73 -0.06121 D74 -0.01396 D75 -0.10594 D76 0.08170 D77 0.01733 D78 0.05193 Eigenvalue 2 out of range, new value = 0.002467 Eigenvector: 1 R1 0.00256 R2 0.00267 R3 -0.00265 R4 -0.00101 R5 0.00187 R6 0.00561 R7 -0.00457 R8 -0.00210 R9 -0.00119 R10 -0.00109 R11 0.00501 R12 -0.00714 R13 0.00144 R14 -0.00567 R15 0.00411 R16 -0.00182 R17 0.00575 R18 0.00054 R19 -0.00086 R20 -0.00017 R21 0.00009 R22 0.00143 R23 -0.00049 R24 0.00594 R25 -0.03019 R26 -0.00151 R27 0.00562 R28 0.00948 R29 -0.00813 R30 -0.00721 A1 0.00587 A2 0.00379 A3 -0.00405 A4 0.00442 A5 -0.01266 A6 0.00264 A7 0.00245 A8 0.01466 A9 0.00599 A10 -0.00938 A11 0.00365 A12 -0.01615 A13 0.01310 A14 -0.00097 A15 -0.00548 A16 -0.00968 A17 0.00841 A18 -0.00473 A19 0.01126 A20 -0.00027 A21 0.00066 A22 -0.01703 A23 0.00889 A24 -0.00311 A25 0.00889 A26 -0.00723 A27 0.00102 A28 -0.00823 A29 0.00852 A30 -0.00234 A31 -0.00499 A32 0.00758 A33 0.00749 A34 0.00814 A35 -0.01752 A36 0.00013 A37 -0.00487 A38 -0.01230 A39 -0.01133 A40 -0.01391 A41 -0.00421 A42 -0.03920 A43 0.00146 A44 0.02460 A45 0.03856 A46 -0.02715 A47 -0.02906 A48 -0.00894 A49 -0.01230 A50 0.03299 A51 0.03144 A52 0.02805 D1 0.00257 D2 0.00171 D3 -0.00576 D4 0.01375 D5 0.01289 D6 0.00542 D7 0.01682 D8 0.01596 D9 0.00849 D10 -0.01755 D11 -0.02771 D12 -0.02646 D13 0.01322 D14 0.02517 D15 0.01406 D16 -0.03500 D17 -0.03079 D18 -0.02030 D19 -0.04899 D20 -0.04477 D21 -0.03428 D22 -0.02504 D23 -0.02082 D24 -0.01033 D25 -0.13614 D26 -0.09821 D27 -0.12934 D28 -0.09141 D29 -0.14364 D30 -0.10571 D31 0.03134 D32 0.01708 D33 0.01362 D34 0.03178 D35 0.01752 D36 0.01406 D37 0.02570 D38 0.01144 D39 0.00799 D40 0.02543 D41 0.01613 D42 0.01432 D43 -0.00636 D44 -0.01624 D45 -0.02222 D46 -0.00195 D47 -0.01184 D48 -0.01781 D49 0.00647 D50 -0.00341 D51 -0.00939 D52 -0.26317 D53 -0.26036 D54 -0.26214 D55 -0.01959 D56 -0.00866 D57 0.00106 D58 -0.01026 D59 0.00067 D60 0.01039 D61 -0.00836 D62 0.00257 D63 0.01229 D64 -0.00640 D65 -0.00760 D66 -0.00286 D67 -0.10276 D68 -0.11331 D69 -0.10828 D70 0.02071 D71 0.02586 D72 0.00966 D73 0.35150 D74 0.32891 D75 0.32519 D76 -0.33166 D77 -0.31312 D78 -0.30662 Cosine: 0.444 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.96589 -0.09897 0.13308 Cosine: 0.978 > 0.840 Length: 0.817 GDIIS step was calculated using 3 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.02655725 RMS(Int)= 0.00062405 Iteration 2 RMS(Cart)= 0.00074410 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90151 -0.00068 -0.00072 -0.00183 -0.00255 2.89896 R2 2.64401 -0.00119 0.00046 -0.00580 -0.00534 2.63867 R3 2.69170 0.00007 -0.00006 -0.00350 -0.00357 2.68813 R4 2.08145 0.00014 -0.00002 0.00142 0.00140 2.08286 R5 2.92410 0.00020 0.00032 0.00174 0.00206 2.92616 R6 2.73437 0.00091 0.00034 -0.00369 -0.00335 2.73101 R7 2.10167 -0.00032 0.00022 0.00068 0.00090 2.10257 R8 2.92072 -0.00020 0.00036 -0.00168 -0.00132 2.91940 R9 2.69310 0.00008 0.00059 -0.00026 0.00033 2.69343 R10 2.08007 -0.00025 -0.00005 0.00056 0.00051 2.08058 R11 2.92012 0.00053 -0.00039 0.00010 -0.00029 2.91984 R12 2.68110 -0.00140 0.00155 0.00267 0.00422 2.68532 R13 2.07349 -0.00017 -0.00021 0.00146 0.00125 2.07474 R14 2.90724 -0.00250 -0.00008 -0.00220 -0.00229 2.90495 R15 2.69040 0.00144 0.00009 -0.00118 -0.00109 2.68931 R16 2.07397 -0.00043 0.00000 -0.00011 -0.00011 2.07386 R17 2.73895 -0.00133 -0.00081 -0.00019 -0.00100 2.73794 R18 2.06925 0.00021 -0.00015 0.00073 0.00058 2.06984 R19 2.05961 -0.00027 0.00005 0.00015 0.00020 2.05981 R20 1.83620 -0.00097 -0.00021 0.00036 0.00015 1.83635 R21 1.91405 0.00109 0.00025 -0.00011 0.00014 1.91419 R22 1.91208 0.00182 0.00037 -0.00067 -0.00030 1.91178 R23 1.83430 -0.00043 0.00000 0.00008 0.00008 1.83437 R24 1.83419 -0.00035 -0.00080 0.00225 0.00145 1.83564 R25 3.07265 -0.00982 -0.00044 0.00751 0.00706 3.07971 R26 2.78075 0.00325 -0.00043 0.00121 0.00078 2.78152 R27 3.07988 -0.00668 0.00012 -0.00475 -0.00463 3.07525 R28 3.06988 -0.00560 0.00016 -0.00397 -0.00381 3.06607 R29 1.83272 0.00137 -0.00046 0.00353 0.00307 1.83579 R30 1.83329 0.00147 -0.00047 0.00348 0.00301 1.83630 A1 1.88510 -0.00082 -0.00026 -0.00191 -0.00216 1.88294 A2 1.94905 -0.00001 -0.00123 0.00048 -0.00075 1.94830 A3 1.91733 -0.00024 0.00066 -0.00429 -0.00364 1.91370 A4 1.86828 0.00147 -0.00064 0.00014 -0.00050 1.86779 A5 1.94122 -0.00021 0.00114 0.00408 0.00522 1.94644 A6 1.90271 -0.00017 0.00029 0.00169 0.00197 1.90468 A7 1.89792 0.00009 0.00005 0.00062 0.00066 1.89859 A8 1.91121 -0.00072 -0.00155 -0.00594 -0.00749 1.90372 A9 1.84214 0.00081 -0.00058 0.00006 -0.00051 1.84163 A10 1.94622 -0.00004 0.00140 -0.00003 0.00136 1.94758 A11 1.86729 0.00031 -0.00079 0.00214 0.00135 1.86863 A12 1.99418 -0.00037 0.00134 0.00324 0.00457 1.99876 A13 1.93854 0.00097 0.00104 0.00121 0.00225 1.94079 A14 1.93708 -0.00010 -0.00044 -0.00101 -0.00145 1.93563 A15 1.90985 -0.00029 0.00031 0.00086 0.00117 1.91102 A16 1.87143 -0.00011 -0.00005 -0.00094 -0.00098 1.87045 A17 1.85523 0.00059 -0.00119 0.00076 -0.00043 1.85480 A18 1.95006 -0.00101 0.00031 -0.00082 -0.00051 1.94955 A19 1.94956 0.00010 -0.00034 -0.00090 -0.00123 1.94833 A20 1.88228 0.00123 0.00098 0.00105 0.00204 1.88431 A21 1.87858 0.00077 -0.00214 -0.00102 -0.00316 1.87542 A22 1.96368 -0.00045 0.00207 0.00018 0.00225 1.96593 A23 1.88187 0.00040 -0.00176 -0.00066 -0.00241 1.87946 A24 1.90583 -0.00206 0.00099 0.00134 0.00233 1.90816 A25 1.95033 0.00325 -0.00070 0.00144 0.00075 1.95108 A26 1.95861 -0.00113 0.00134 -0.00208 -0.00075 1.95786 A27 1.87478 -0.00041 -0.00056 0.00004 -0.00052 1.87427 A28 1.99105 -0.00217 0.00004 0.00026 0.00030 1.99135 A29 1.86460 -0.00078 -0.00075 -0.00006 -0.00082 1.86378 A30 1.81265 0.00114 0.00054 0.00042 0.00097 1.81362 A31 1.88315 -0.00133 0.00055 -0.00147 -0.00092 1.88223 A32 1.89326 0.00095 -0.00046 -0.00042 -0.00089 1.89237 A33 1.95112 0.00177 -0.00028 0.00256 0.00228 1.95341 A34 1.88001 0.00128 -0.00085 0.00375 0.00290 1.88290 A35 1.95658 -0.00171 0.00110 -0.00184 -0.00074 1.95584 A36 1.89749 -0.00089 -0.00013 -0.00245 -0.00258 1.89491 A37 1.87628 -0.00025 0.00018 0.00401 0.00419 1.88047 A38 1.97079 -0.00141 0.00041 0.00072 0.00113 1.97192 A39 1.95312 -0.00194 -0.00032 0.00018 -0.00014 1.95298 A40 1.93621 0.00027 0.00049 -0.00023 0.00026 1.93647 A41 1.88989 0.00024 0.00051 -0.00010 0.00041 1.89030 A42 1.87975 -0.00068 0.00594 0.00595 0.01189 1.89165 A43 2.00765 0.00078 -0.00052 -0.00385 -0.00440 2.00325 A44 2.08558 0.00568 -0.00131 0.01027 0.00896 2.09454 A45 1.95157 -0.00034 -0.00383 -0.00172 -0.00556 1.94601 A46 1.85107 0.00001 0.00215 0.00061 0.00277 1.85384 A47 1.83672 0.00204 0.00328 -0.00141 0.00188 1.83859 A48 2.03196 0.00207 0.00068 0.00237 0.00305 2.03501 A49 2.04882 0.00029 0.00037 0.00313 0.00350 2.05232 A50 1.71685 -0.00435 -0.00192 -0.00345 -0.00536 1.71149 A51 1.90106 0.00015 0.00128 0.00634 0.00763 1.90868 A52 1.90117 0.00107 0.00164 0.00339 0.00503 1.90621 D1 -3.05045 -0.00012 -0.00026 0.00244 0.00217 -3.04828 D2 -0.91992 -0.00056 0.00053 -0.00091 -0.00038 -0.92030 D3 1.23438 -0.00093 0.00091 -0.00034 0.00057 1.23496 D4 -1.00071 0.00116 -0.00190 0.00171 -0.00019 -1.00089 D5 1.12982 0.00072 -0.00111 -0.00163 -0.00274 1.12708 D6 -2.99906 0.00036 -0.00073 -0.00107 -0.00179 -3.00084 D7 1.11262 0.00078 -0.00190 0.00123 -0.00067 1.11195 D8 -3.04004 0.00034 -0.00111 -0.00212 -0.00323 -3.04326 D9 -0.88573 -0.00002 -0.00073 -0.00155 -0.00227 -0.88800 D10 3.05967 -0.00049 -0.00027 0.03644 0.03617 3.09584 D11 0.95853 -0.00085 0.00168 0.03683 0.03851 0.99704 D12 -1.11827 -0.00143 0.00108 0.03239 0.03346 -1.08481 D13 1.04673 0.00031 0.00222 0.00790 0.01010 1.05684 D14 3.10658 0.00021 0.00084 0.00594 0.00677 3.11335 D15 -1.07507 0.00073 0.00199 0.01184 0.01383 -1.06124 D16 0.92113 -0.00092 -0.00050 -0.00724 -0.00773 0.91340 D17 -1.15909 -0.00135 -0.00083 -0.00619 -0.00702 -1.16611 D18 2.96402 0.00020 -0.00114 -0.00506 -0.00620 2.95781 D19 -1.18799 -0.00005 0.00052 -0.00022 0.00030 -1.18769 D20 3.01497 -0.00048 0.00019 0.00082 0.00102 3.01598 D21 0.85489 0.00107 -0.00012 0.00196 0.00183 0.85673 D22 2.90302 0.00022 -0.00154 -0.00579 -0.00733 2.89569 D23 0.82280 -0.00021 -0.00187 -0.00474 -0.00661 0.81618 D24 -1.33728 0.00135 -0.00218 -0.00361 -0.00580 -1.34308 D25 -2.93869 -0.00126 0.00433 0.00303 0.00736 -2.93133 D26 1.14491 0.00108 0.00361 0.00262 0.00622 1.15113 D27 -0.83735 -0.00166 0.00426 -0.00016 0.00410 -0.83326 D28 -3.03694 0.00069 0.00353 -0.00058 0.00295 -3.03398 D29 1.28270 -0.00155 0.00531 0.00503 0.01034 1.29304 D30 -0.91688 0.00079 0.00458 0.00461 0.00919 -0.90769 D31 -0.85939 0.00035 0.00363 0.00321 0.00685 -0.85254 D32 1.30703 0.00070 0.00672 0.00358 0.01030 1.31733 D33 -2.92196 -0.00067 0.00727 0.00517 0.01244 -2.90952 D34 1.25975 0.00074 0.00368 0.00210 0.00578 1.26554 D35 -2.85702 0.00108 0.00677 0.00247 0.00924 -2.84778 D36 -0.80281 -0.00028 0.00732 0.00405 0.01137 -0.79144 D37 -2.93539 -0.00019 0.00341 0.00106 0.00446 -2.93092 D38 -0.76897 0.00016 0.00649 0.00143 0.00792 -0.76105 D39 1.28523 -0.00121 0.00704 0.00301 0.01006 1.29529 D40 -1.00800 0.00065 0.00063 -0.01344 -0.01281 -1.02081 D41 -3.12806 -0.00041 -0.00035 -0.01372 -0.01407 3.14105 D42 1.12892 -0.00051 0.00094 -0.01364 -0.01270 1.11621 D43 -1.41147 0.00074 -0.00367 0.00656 0.00289 -1.40858 D44 0.85048 -0.00041 -0.00307 0.00638 0.00330 0.85378 D45 2.83203 0.00013 -0.00204 0.00582 0.00378 2.83581 D46 2.75174 -0.00060 -0.00621 0.00572 -0.00049 2.75125 D47 -1.26949 -0.00175 -0.00561 0.00553 -0.00007 -1.26956 D48 0.71206 -0.00121 -0.00458 0.00498 0.00040 0.71246 D49 0.64913 0.00198 -0.00754 0.00439 -0.00316 0.64596 D50 2.91108 0.00083 -0.00694 0.00420 -0.00275 2.90833 D51 -1.39055 0.00137 -0.00592 0.00365 -0.00228 -1.39283 D52 -1.76432 0.00430 -0.01041 0.06888 0.05847 -1.70585 D53 0.39355 0.00499 -0.00875 0.06861 0.05986 0.45341 D54 2.48232 0.00381 -0.00894 0.06879 0.05985 2.54217 D55 -2.97673 -0.00160 0.00350 0.01327 0.01678 -2.95995 D56 -0.94470 -0.00029 0.00254 0.01669 0.01923 -0.92547 D57 1.14735 0.00032 0.00192 0.01494 0.01686 1.16421 D58 1.06156 -0.00104 0.00222 0.01468 0.01690 1.07846 D59 3.09359 0.00026 0.00126 0.01809 0.01935 3.11295 D60 -1.09754 0.00087 0.00064 0.01634 0.01698 -1.08056 D61 -0.93090 -0.00079 0.00201 0.01406 0.01607 -0.91483 D62 1.10113 0.00052 0.00105 0.01748 0.01852 1.11965 D63 -3.09001 0.00113 0.00042 0.01573 0.01615 -3.07385 D64 -0.95607 -0.00036 -0.00036 -0.01140 -0.01177 -0.96784 D65 1.28462 0.00130 -0.00010 -0.01102 -0.01113 1.27349 D66 -2.97558 -0.00000 -0.00065 -0.01071 -0.01136 -2.98694 D67 -2.63882 0.00032 -0.00324 -0.03029 -0.03353 -2.67235 D68 1.60372 -0.00078 -0.00253 -0.03099 -0.03352 1.57019 D69 -0.48302 0.00050 -0.00248 -0.02930 -0.03178 -0.51480 D70 3.01340 0.00158 0.00148 -0.01437 -0.01290 3.00050 D71 0.78146 -0.00083 0.00164 -0.01667 -0.01503 0.76643 D72 -1.02693 0.00320 0.00177 -0.01258 -0.01080 -1.03773 D73 1.45665 0.00122 0.02248 -0.08041 -0.05792 1.39873 D74 -0.72661 0.00021 0.02533 -0.08029 -0.05497 -0.78158 D75 -2.93133 0.00187 0.02588 -0.08299 -0.05711 -2.98844 D76 -1.55065 -0.00135 -0.02345 0.08897 0.06552 -1.48513 D77 0.63265 0.00008 -0.02556 0.08770 0.06214 0.69479 D78 2.82559 -0.00040 -0.02593 0.08985 0.06392 2.88951 Item Value Threshold Converged? Maximum Force 0.009818 0.002500 NO RMS Force 0.001673 0.001667 NO Maximum Displacement 0.148574 0.010000 NO RMS Displacement 0.026574 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534065 0.000000 3 C 2.506117 1.548457 0.000000 4 C 2.896996 2.552342 1.544879 0.000000 5 C 2.397001 2.927531 2.556142 1.545111 0.000000 6 C 3.095390 3.817510 3.263128 2.552202 1.537235 7 O 1.396324 2.370387 3.721937 4.155887 3.576920 8 N 2.427141 1.445191 2.476494 3.065426 3.543125 9 O 2.977670 2.450327 1.425301 2.391252 3.028017 10 O 3.631584 3.065920 2.399999 1.421009 2.469202 11 O 1.422496 2.446542 2.888549 2.464280 1.423121 12 O 3.723948 4.819505 4.569959 3.792026 2.413968 13 P 4.673802 5.870758 5.698188 5.190522 3.911085 14 O 5.544602 6.898973 6.914527 6.322079 4.894902 15 O 4.181059 5.328150 5.321741 5.272606 4.197449 16 O 5.714101 6.654990 6.132544 5.599813 4.615289 17 H 1.102201 2.169148 2.766573 3.264489 2.665766 18 H 2.122402 1.112632 2.155651 3.478535 3.867310 19 H 3.457973 2.178923 1.100996 2.133553 3.466928 20 H 3.812994 3.471177 2.146972 1.097903 2.150218 21 H 3.276345 3.826242 3.463186 2.145968 1.097437 22 H 4.049819 4.514907 3.619036 2.716873 2.151076 23 H 2.881838 3.544214 3.046144 2.876155 2.191425 24 H 1.929001 3.220046 4.421882 4.647304 3.760841 25 H 3.331865 2.063448 2.635730 3.304785 4.141878 26 H 2.697091 2.050022 3.371113 4.001776 4.250472 27 H 3.295416 2.599775 1.960329 3.244712 3.881913 28 H 3.382441 3.061451 2.868962 1.957931 2.431491 29 H 3.873738 5.162647 5.437544 5.478185 4.327209 30 H 6.409000 7.360480 6.786366 6.073925 5.058845 6 7 8 9 10 6 C 0.000000 7 O 4.315348 0.000000 8 N 4.786764 2.713524 0.000000 9 O 3.019387 4.263472 3.718949 0.000000 10 O 3.782864 4.615023 2.884287 3.603332 0.000000 11 O 2.484888 2.266219 2.909949 3.518283 3.056852 12 O 1.448856 4.634162 5.676380 4.372999 4.823278 13 P 2.667762 5.429919 6.900936 5.169122 6.347369 14 O 3.902023 6.028172 7.787984 6.523881 7.333145 15 O 3.013407 4.865399 6.537868 4.575078 6.550984 16 O 3.126628 6.681565 7.784091 5.363288 6.840966 17 H 2.769338 2.072151 3.378577 2.667815 4.304981 18 H 4.487812 2.662002 2.158977 2.577795 4.081217 19 H 4.245704 4.523702 2.654592 2.098615 2.475237 20 H 2.597284 5.142636 4.090359 2.492625 2.063360 21 H 2.131177 4.254906 4.140405 4.047516 2.568012 22 H 1.095311 5.331592 5.438039 3.285403 3.898374 23 H 1.090004 4.124076 4.754460 2.408683 4.246322 24 H 4.321682 0.971755 3.597455 4.829745 5.170654 25 H 5.388993 3.703152 1.012947 3.943417 2.880309 26 H 5.452898 2.440119 1.011668 4.480160 3.820856 27 H 3.866606 4.402309 3.895594 0.970709 4.323679 28 H 3.926097 4.148666 2.617358 4.124822 0.971381 29 H 3.423419 4.299923 6.296020 4.846767 6.667921 30 H 3.654578 7.365809 8.404011 6.112363 7.218667 11 12 13 14 15 11 O 0.000000 12 O 2.908764 0.000000 13 P 4.203852 1.629712 0.000000 14 O 4.957726 2.565287 1.471920 0.000000 15 O 4.235168 2.604923 1.627352 2.638128 0.000000 16 O 5.285633 2.586079 1.622494 2.647852 2.453835 17 H 2.065423 3.382560 4.019022 5.008634 3.258062 18 H 3.355027 5.486911 6.311339 7.373150 5.494329 19 H 3.835089 5.590370 6.752223 7.985862 6.383432 20 H 3.368884 3.924338 5.234047 6.461072 5.415962 21 H 1.995170 2.553407 4.179684 4.950254 4.821838 22 H 3.397037 2.067240 3.136516 4.395407 3.681958 23 H 2.801745 2.115095 2.770747 4.140974 2.503686 24 H 2.405612 4.329494 4.978725 5.378847 4.491893 25 H 3.763858 6.410726 7.677922 8.639614 7.321320 26 H 3.331983 6.186963 7.317359 8.086684 6.866751 27 H 4.138671 5.141519 5.776347 7.117626 4.942493 28 H 2.641523 4.740017 6.299476 7.132396 6.552007 29 H 4.038375 2.929077 2.154097 2.768315 0.971458 30 H 5.807871 2.949420 2.148176 2.755051 3.318576 16 17 18 19 20 16 O 0.000000 17 H 4.978487 0.000000 18 H 7.049926 2.381749 0.000000 19 H 7.084566 3.803927 2.595821 0.000000 20 H 5.320084 3.950953 4.252219 2.525035 0.000000 21 H 4.881465 3.656287 4.842622 4.225706 2.583048 22 H 3.060636 3.748432 5.192440 4.434812 2.311295 23 H 3.152039 2.224565 3.965977 4.066402 2.940727 24 H 6.371685 2.327685 3.535728 5.315395 5.582426 25 H 8.432018 4.189975 2.584183 2.375509 4.202421 26 H 8.339068 3.666306 2.440039 3.584633 5.050903 27 H 5.984764 2.917210 2.300826 2.374016 3.410765 28 H 7.000881 4.218192 4.150470 3.110152 2.805595 29 H 3.327157 3.002838 5.288275 6.520184 5.802238 30 H 0.971728 5.766833 7.842532 7.709920 5.731566 21 22 23 24 25 21 H 0.000000 22 H 2.464415 0.000000 23 H 3.059266 1.774331 0.000000 24 H 4.322390 5.393905 4.197304 0.000000 25 H 4.693703 5.894174 5.354828 4.604433 0.000000 26 H 4.818691 6.212519 5.371991 3.329537 1.668054 27 H 4.932724 4.195666 3.107328 5.037912 4.057559 28 H 2.363190 4.232255 4.460892 4.640187 2.821015 29 H 4.959017 4.273076 2.945407 3.811696 7.153621 30 H 5.127755 3.428194 3.903172 7.016482 9.040813 26 27 28 29 30 26 H 0.000000 27 H 4.535040 0.000000 28 H 3.406319 4.812197 0.000000 29 H 6.488906 5.138615 6.547901 0.000000 30 H 8.982221 6.799542 7.360805 4.115960 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386962 1.298212 0.192303 2 6 0 2.666941 0.622527 0.700690 3 6 0 2.387402 -0.887068 0.902440 4 6 0 1.776828 -1.516981 -0.369197 5 6 0 0.597384 -0.678252 -0.910318 6 6 0 -0.703446 -0.960188 -0.141263 7 8 0 1.691602 2.629274 -0.099567 8 7 0 3.728987 0.843671 -0.254156 9 8 0 1.457917 -1.094868 1.962798 10 8 0 2.818153 -1.675670 -1.322994 11 8 0 0.923441 0.703148 -1.013741 12 8 0 -1.791029 -0.331158 -0.862837 13 15 0 -3.133279 0.138596 -0.066812 14 8 0 -4.028861 0.920921 -0.934248 15 8 0 -2.622202 0.864854 1.296869 16 8 0 -3.729244 -1.212820 0.604745 17 1 0 0.598463 1.222543 0.958716 18 1 0 2.853361 1.057496 1.707665 19 1 0 3.336230 -1.415438 1.083389 20 1 0 1.384504 -2.504178 -0.091863 21 1 0 0.424720 -0.987120 -1.949142 22 1 0 -0.879379 -2.041275 -0.143201 23 1 0 -0.646955 -0.619535 0.892600 24 1 0 0.890476 3.044097 -0.460715 25 1 0 4.543554 0.267214 -0.080266 26 1 0 3.983745 1.820811 -0.315544 27 1 0 1.826205 -0.704948 2.771873 28 1 0 2.787060 -0.924661 -1.938300 29 1 0 -2.349974 1.775135 1.094354 30 1 0 -4.286382 -1.673727 -0.044422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8780491 0.2661513 0.2475510 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1461.8482194339 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98214052 A.U. after 12 cycles Convg = 0.3864D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011677737 RMS 0.001759518 Step number 18 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.10D-01 RLast= 2.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -18.42815 -0.00532 0.00230 0.00325 0.00459 Eigenvalues --- 0.00545 0.00977 0.01308 0.01363 0.01517 Eigenvalues --- 0.02430 0.03318 0.03572 0.03839 0.04621 Eigenvalues --- 0.04801 0.04909 0.05021 0.05164 0.05350 Eigenvalues --- 0.05447 0.05555 0.05742 0.05944 0.06242 Eigenvalues --- 0.06419 0.06939 0.07234 0.07590 0.08810 Eigenvalues --- 0.09298 0.10485 0.10757 0.11808 0.13566 Eigenvalues --- 0.14039 0.14068 0.14420 0.15123 0.15865 Eigenvalues --- 0.15996 0.16024 0.16085 0.16336 0.16620 Eigenvalues --- 0.16818 0.17281 0.17908 0.18794 0.19268 Eigenvalues --- 0.21151 0.21388 0.21979 0.23118 0.25592 Eigenvalues --- 0.26573 0.27282 0.28282 0.28796 0.33151 Eigenvalues --- 0.34249 0.34358 0.34365 0.34409 0.34500 Eigenvalues --- 0.34715 0.35009 0.37107 0.37641 0.38727 Eigenvalues --- 0.40730 0.41328 0.43832 0.44166 0.45599 Eigenvalues --- 0.51216 0.51272 0.51611 0.56279 0.61750 Eigenvalues --- 0.77250 0.77642 0.98353 0.994291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 18.428147 Eigenvector: 1 R1 -0.00044 R2 -0.00892 R3 -0.05176 R4 0.00710 R5 -0.01391 R6 -0.07498 R7 0.02913 R8 -0.02387 R9 0.00934 R10 0.01767 R11 -0.02663 R12 0.11581 R13 0.03083 R14 0.08901 R15 -0.07356 R16 0.02231 R17 0.06775 R18 -0.00399 R19 0.01599 R20 0.04943 R21 -0.04456 R22 -0.08596 R23 0.01894 R24 0.02526 R25 0.51892 R26 -0.12445 R27 0.26727 R28 0.25874 R29 0.00168 R30 -0.00368 A1 0.02797 A2 0.01465 A3 0.00095 A4 -0.08057 A5 0.02600 A6 0.01011 A7 -0.00715 A8 0.00858 A9 -0.03166 A10 0.01906 A11 -0.02214 A12 0.02888 A13 -0.04244 A14 -0.00119 A15 0.02057 A16 0.00189 A17 -0.02916 A18 0.04813 A19 -0.01169 A20 -0.06054 A21 -0.04288 A22 0.02921 A23 -0.01773 A24 0.10421 A25 -0.14719 A26 0.05723 A27 0.01699 A28 0.09614 A29 0.03535 A30 -0.05526 A31 0.04577 A32 -0.04218 A33 -0.07052 A34 -0.05013 A35 0.07914 A36 0.03395 A37 0.01821 A38 0.07387 A39 0.07220 A40 -0.01064 A41 -0.01177 A42 0.11132 A43 -0.05394 A44 -0.19302 A45 0.02024 A46 -0.01176 A47 -0.10608 A48 -0.09353 A49 -0.00706 A50 0.20799 A51 0.02933 A52 -0.02652 D1 0.00965 D2 0.03385 D3 0.05432 D4 -0.06289 D5 -0.03869 D6 -0.01822 D7 -0.03990 D8 -0.01571 D9 0.00477 D10 0.03808 D11 0.05005 D12 0.07312 D13 -0.00040 D14 -0.00753 D15 -0.01791 D16 0.03309 D17 0.05923 D18 -0.01531 D19 0.01518 D20 0.04132 D21 -0.03322 D22 -0.01833 D23 0.00782 D24 -0.06673 D25 0.05884 D26 -0.04539 D27 0.06760 D28 -0.03663 D29 0.07470 D30 -0.02953 D31 -0.00624 D32 -0.01955 D33 0.04828 D34 -0.03187 D35 -0.04518 D36 0.02265 D37 0.00997 D38 -0.00334 D39 0.06448 D40 -0.03672 D41 0.01480 D42 0.02286 D43 -0.03121 D44 0.02370 D45 -0.00291 D46 0.03511 D47 0.09003 D48 0.06341 D49 -0.10094 D50 -0.04603 D51 -0.07265 D52 -0.19404 D53 -0.23286 D54 -0.16560 D55 0.07619 D56 0.01933 D57 -0.00940 D58 0.04389 D59 -0.01297 D60 -0.04170 D61 0.03793 D62 -0.01893 D63 -0.04766 D64 0.00776 D65 -0.06330 D66 -0.00762 D67 -0.04744 D68 0.00438 D69 -0.05250 D70 -0.08859 D71 0.02506 D72 -0.16077 D73 -0.06156 D74 -0.01287 D75 -0.10425 D76 0.08321 D77 0.01725 D78 0.05105 Eigenvalue 2 out of range, new value = 0.005323 Eigenvector: 1 R1 0.00857 R2 0.01115 R3 0.01759 R4 -0.00403 R5 -0.01785 R6 -0.00165 R7 0.00548 R8 0.00493 R9 -0.00107 R10 0.00028 R11 -0.00474 R12 -0.01573 R13 -0.00400 R14 0.01967 R15 -0.00983 R16 0.00518 R17 -0.00636 R18 -0.00245 R19 0.00210 R20 0.00105 R21 -0.00079 R22 -0.00303 R23 0.00024 R24 -0.01622 R25 0.02067 R26 0.00475 R27 0.00413 R28 -0.00730 R29 0.00848 R30 0.00640 A1 0.00144 A2 0.00045 A3 0.01808 A4 -0.00212 A5 -0.00630 A6 -0.01204 A7 -0.00520 A8 0.01023 A9 -0.00311 A10 -0.00416 A11 -0.00773 A12 0.00917 A13 -0.02570 A14 0.01248 A15 -0.00092 A16 0.01575 A17 -0.00955 A18 0.00676 A19 -0.00837 A20 -0.02288 A21 0.01441 A22 0.01991 A23 -0.00003 A24 -0.00278 A25 -0.02308 A26 0.01681 A27 0.01246 A28 0.00941 A29 -0.01086 A30 -0.00428 A31 0.00930 A32 -0.00161 A33 -0.02580 A34 -0.01489 A35 0.02314 A36 0.00930 A37 -0.01393 A38 0.00957 A39 0.01452 A40 0.01637 A41 0.00017 A42 0.00212 A43 0.01269 A44 -0.07101 A45 -0.01986 A46 0.01579 A47 0.02097 A48 -0.00391 A49 0.00071 A50 -0.00828 A51 -0.10182 A52 -0.08306 D1 -0.01636 D2 -0.01837 D3 -0.00350 D4 -0.01780 D5 -0.01980 D6 -0.00493 D7 -0.02041 D8 -0.02242 D9 -0.00755 D10 -0.09904 D11 -0.09918 D12 -0.07960 D13 -0.05972 D14 -0.05901 D15 -0.07458 D16 0.07382 D17 0.06262 D18 0.04620 D19 0.06711 D20 0.05591 D21 0.03949 D22 0.06379 D23 0.05259 D24 0.03617 D25 0.16450 D26 0.12276 D27 0.16214 D28 0.12040 D29 0.15548 D30 0.11374 D31 -0.06331 D32 -0.05976 D33 -0.06740 D34 -0.05323 D35 -0.04968 D36 -0.05732 D37 -0.04229 D38 -0.03874 D39 -0.04638 D40 0.00904 D41 0.02304 D42 0.02155 D43 -0.00268 D44 0.00483 D45 0.01567 D46 0.01888 D47 0.02639 D48 0.03723 D49 0.01007 D50 0.01758 D51 0.02842 D52 0.15675 D53 0.14296 D54 0.15381 D55 -0.01918 D56 -0.03262 D57 -0.03796 D58 -0.03027 D59 -0.04371 D60 -0.04906 D61 -0.02327 D62 -0.03671 D63 -0.04205 D64 0.05922 D65 0.05012 D66 0.03907 D67 0.30994 D68 0.31476 D69 0.29905 D70 0.03111 D71 0.03804 D72 0.03396 D73 -0.28952 D74 -0.27337 D75 -0.26610 D76 0.22549 D77 0.21701 D78 0.20631 Cosine: 0.632 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.11021 0.61116 -0.46249 -0.25887 Cosine: 0.870 > 0.710 Length: 0.945 GDIIS step was calculated using 4 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.06663636 RMS(Int)= 0.00218499 Iteration 2 RMS(Cart)= 0.00277731 RMS(Int)= 0.00002251 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00002209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89896 0.00083 0.00024 0.00082 0.00105 2.90002 R2 2.63867 0.00061 0.00086 -0.00063 0.00023 2.63890 R3 2.68813 0.00100 -0.00029 -0.00145 -0.00173 2.68639 R4 2.08286 -0.00014 0.00012 0.00079 0.00091 2.08377 R5 2.92616 -0.00028 0.00373 -0.00240 0.00132 2.92748 R6 2.73101 0.00252 0.00102 0.00070 0.00173 2.73274 R7 2.10257 -0.00069 -0.00158 0.00067 -0.00091 2.10166 R8 2.91940 0.00028 0.00106 -0.00087 0.00018 2.91958 R9 2.69343 0.00018 -0.00110 0.00080 -0.00030 2.69313 R10 2.08058 -0.00045 -0.00018 0.00001 -0.00018 2.08040 R11 2.91984 0.00066 0.00000 0.00057 0.00057 2.92041 R12 2.68532 -0.00429 0.00229 -0.00215 0.00014 2.68545 R13 2.07474 -0.00091 -0.00097 -0.00111 -0.00208 2.07265 R14 2.90495 -0.00174 -0.00141 -0.00091 -0.00231 2.90264 R15 2.68931 0.00173 0.00304 0.00122 0.00426 2.69357 R16 2.07386 -0.00053 -0.00115 -0.00033 -0.00148 2.07237 R17 2.73794 -0.00170 0.00273 -0.00072 0.00201 2.73995 R18 2.06984 0.00013 0.00011 0.00024 0.00035 2.07019 R19 2.05981 -0.00034 -0.00089 -0.00011 -0.00100 2.05881 R20 1.83635 -0.00120 -0.00014 -0.00049 -0.00064 1.83571 R21 1.91419 0.00117 -0.00081 0.00051 -0.00030 1.91389 R22 1.91178 0.00191 -0.00022 -0.00005 -0.00027 1.91150 R23 1.83437 -0.00049 0.00014 -0.00012 0.00002 1.83439 R24 1.83564 -0.00074 0.00314 -0.00078 0.00236 1.83800 R25 3.07971 -0.01168 0.00094 0.00311 0.00405 3.08376 R26 2.78152 0.00253 -0.00203 -0.00111 -0.00313 2.77839 R27 3.07525 -0.00577 0.00233 -0.00032 0.00200 3.07725 R28 3.06607 -0.00467 0.00335 0.00137 0.00472 3.07079 R29 1.83579 -0.00037 -0.00312 -0.00084 -0.00396 1.83183 R30 1.83630 -0.00013 -0.00264 -0.00057 -0.00321 1.83309 A1 1.88294 -0.00030 -0.00060 -0.00103 -0.00161 1.88133 A2 1.94830 -0.00064 0.00117 -0.00196 -0.00087 1.94743 A3 1.91370 0.00010 -0.00178 0.00129 -0.00049 1.91321 A4 1.86779 0.00179 0.00060 -0.00024 0.00038 1.86817 A5 1.94644 -0.00089 0.00026 0.00108 0.00132 1.94776 A6 1.90468 -0.00005 0.00045 0.00079 0.00126 1.90594 A7 1.89859 0.00035 0.00194 -0.00229 -0.00038 1.89821 A8 1.90372 0.00041 0.00119 -0.00018 0.00099 1.90471 A9 1.84163 0.00050 -0.00188 0.00054 -0.00133 1.84030 A10 1.94758 -0.00122 0.00203 -0.00387 -0.00181 1.94577 A11 1.86863 0.00059 0.00113 -0.00066 0.00047 1.86910 A12 1.99876 -0.00050 -0.00432 0.00633 0.00199 2.00074 A13 1.94079 0.00071 -0.00085 -0.00486 -0.00577 1.93503 A14 1.93563 0.00041 -0.00165 0.00179 0.00017 1.93580 A15 1.91102 -0.00076 0.00052 -0.00151 -0.00098 1.91004 A16 1.87045 -0.00016 0.00059 0.00339 0.00398 1.87443 A17 1.85480 0.00082 0.00044 -0.00106 -0.00061 1.85419 A18 1.94955 -0.00098 0.00102 0.00213 0.00314 1.95269 A19 1.94833 0.00062 0.00002 0.00095 0.00086 1.94919 A20 1.88431 0.00106 0.00563 -0.00167 0.00397 1.88829 A21 1.87542 0.00091 0.00149 0.00116 0.00264 1.87806 A22 1.96593 -0.00087 -0.00594 -0.00262 -0.00854 1.95739 A23 1.87946 0.00042 0.00067 0.00230 0.00295 1.88241 A24 1.90816 -0.00215 -0.00156 0.00006 -0.00152 1.90663 A25 1.95108 0.00326 0.00430 0.00357 0.00788 1.95896 A26 1.95786 -0.00162 -0.00512 -0.00228 -0.00748 1.95039 A27 1.87427 -0.00021 -0.00438 -0.00126 -0.00567 1.86859 A28 1.99135 -0.00168 0.00106 0.00309 0.00419 1.99554 A29 1.86378 -0.00094 0.00302 -0.00130 0.00173 1.86551 A30 1.81362 0.00111 0.00093 -0.00259 -0.00172 1.81191 A31 1.88223 -0.00119 -0.00029 -0.00102 -0.00132 1.88091 A32 1.89237 0.00104 -0.00230 0.00025 -0.00204 1.89033 A33 1.95341 0.00190 0.00325 0.00358 0.00683 1.96023 A34 1.88290 0.00121 -0.00081 0.00183 0.00101 1.88392 A35 1.95584 -0.00192 -0.00009 -0.00313 -0.00323 1.95261 A36 1.89491 -0.00094 0.00003 -0.00144 -0.00141 1.89350 A37 1.88047 -0.00038 0.00284 0.00154 0.00439 1.88486 A38 1.97192 -0.00155 0.00147 0.00236 0.00380 1.97572 A39 1.95298 -0.00154 0.00383 -0.00058 0.00322 1.95621 A40 1.93647 0.00013 0.00149 0.00107 0.00251 1.93898 A41 1.89030 0.00016 0.00085 0.00022 0.00107 1.89137 A42 1.89165 -0.00461 -0.00749 -0.00566 -0.01315 1.87850 A43 2.00325 0.00151 0.00032 -0.00196 -0.00170 2.00155 A44 2.09454 0.00358 0.00375 -0.00499 -0.00125 2.09329 A45 1.94601 -0.00003 -0.00050 -0.00750 -0.00802 1.93799 A46 1.85384 -0.00040 0.00236 0.00181 0.00418 1.85803 A47 1.83859 0.00194 -0.00035 0.00451 0.00419 1.84278 A48 2.03501 0.00219 0.00198 0.00658 0.00859 2.04360 A49 2.05232 0.00013 0.00192 0.00547 0.00742 2.05974 A50 1.71149 -0.00418 -0.00590 -0.01097 -0.01686 1.69463 A51 1.90868 -0.00035 0.01235 0.00581 0.01816 1.92685 A52 1.90621 0.00074 0.00930 0.00383 0.01313 1.91934 D1 -3.04828 -0.00018 0.00635 -0.00824 -0.00188 -3.05015 D2 -0.92030 -0.00120 0.01079 -0.01450 -0.00372 -0.92402 D3 1.23496 -0.00127 0.00510 -0.00669 -0.00158 1.23338 D4 -1.00089 0.00145 0.00737 -0.01027 -0.00289 -1.00378 D5 1.12708 0.00043 0.01180 -0.01653 -0.00473 1.12235 D6 -3.00084 0.00036 0.00612 -0.00872 -0.00259 -3.00343 D7 1.11195 0.00103 0.00749 -0.00969 -0.00220 1.10975 D8 -3.04326 0.00001 0.01193 -0.01595 -0.00404 -3.04731 D9 -0.88800 -0.00006 0.00625 -0.00814 -0.00190 -0.88991 D10 3.09584 -0.00083 0.02308 0.03720 0.06025 -3.12710 D11 0.99704 -0.00089 0.02170 0.04021 0.06194 1.05898 D12 -1.08481 -0.00144 0.02064 0.03877 0.05941 -1.02540 D13 1.05684 -0.00018 0.00057 0.00463 0.00518 1.06201 D14 3.11335 0.00018 0.00084 0.00215 0.00298 3.11633 D15 -1.06124 0.00014 0.00174 0.00375 0.00550 -1.05575 D16 0.91340 -0.00059 -0.00531 0.00961 0.00427 0.91767 D17 -1.16611 -0.00112 -0.00441 0.00735 0.00293 -1.16319 D18 2.95781 0.00037 -0.00496 0.00448 -0.00049 2.95732 D19 -1.18769 -0.00057 -0.00932 0.01376 0.00442 -1.18327 D20 3.01598 -0.00111 -0.00842 0.01150 0.00308 3.01906 D21 0.85673 0.00038 -0.00897 0.00863 -0.00034 0.85638 D22 2.89569 0.00046 -0.00600 0.00880 0.00278 2.89847 D23 0.81618 -0.00008 -0.00510 0.00654 0.00144 0.81762 D24 -1.34308 0.00141 -0.00565 0.00367 -0.00198 -1.34506 D25 -2.93133 -0.00140 -0.01131 -0.00225 -0.01352 -2.94485 D26 1.15113 0.00093 -0.01758 -0.00514 -0.02270 1.12843 D27 -0.83326 -0.00146 -0.00680 -0.00766 -0.01448 -0.84774 D28 -3.03398 0.00088 -0.01308 -0.01054 -0.02366 -3.05764 D29 1.29304 -0.00201 -0.00697 -0.00683 -0.01379 1.27925 D30 -0.90769 0.00033 -0.01324 -0.00971 -0.02297 -0.93065 D31 -0.85254 -0.00017 -0.00434 -0.00747 -0.01181 -0.86435 D32 1.31733 -0.00011 -0.00793 -0.01131 -0.01924 1.29809 D33 -2.90952 -0.00159 -0.00601 -0.01151 -0.01751 -2.92703 D34 1.26554 0.00066 -0.00650 -0.00600 -0.01250 1.25304 D35 -2.84778 0.00072 -0.01008 -0.00984 -0.01993 -2.86771 D36 -0.79144 -0.00076 -0.00817 -0.01004 -0.01821 -0.80965 D37 -2.93092 -0.00013 -0.00478 -0.00234 -0.00712 -2.93804 D38 -0.76105 -0.00007 -0.00836 -0.00618 -0.01455 -0.77560 D39 1.29529 -0.00155 -0.00645 -0.00638 -0.01282 1.28246 D40 -1.02081 0.00074 -0.00559 -0.01496 -0.02057 -1.04138 D41 3.14105 -0.00028 -0.00394 -0.01224 -0.01614 3.12491 D42 1.11621 -0.00064 -0.00536 -0.01412 -0.01949 1.09673 D43 -1.40858 0.00039 0.00989 -0.00241 0.00748 -1.40111 D44 0.85378 -0.00051 0.01068 0.00297 0.01361 0.86739 D45 2.83581 -0.00014 0.00651 -0.00205 0.00449 2.84030 D46 2.75125 -0.00082 0.00687 0.00095 0.00783 2.75909 D47 -1.26956 -0.00172 0.00767 0.00633 0.01396 -1.25560 D48 0.71246 -0.00136 0.00350 0.00131 0.00484 0.71731 D49 0.64596 0.00211 0.01205 0.00095 0.01301 0.65897 D50 2.90833 0.00121 0.01284 0.00633 0.01914 2.92747 D51 -1.39283 0.00157 0.00868 0.00131 0.01002 -1.38281 D52 -1.70585 0.00403 0.03840 0.05625 0.09468 -1.61117 D53 0.45341 0.00500 0.03845 0.05451 0.09292 0.54633 D54 2.54217 0.00351 0.03438 0.05577 0.09016 2.63232 D55 -2.95995 -0.00187 0.01216 0.00314 0.01529 -2.94466 D56 -0.92547 -0.00053 0.00983 0.00489 0.01471 -0.91075 D57 1.16421 0.00015 0.01037 0.00546 0.01582 1.18003 D58 1.07846 -0.00105 0.01457 0.00046 0.01503 1.09349 D59 3.11295 0.00029 0.01224 0.00221 0.01445 3.12740 D60 -1.08056 0.00097 0.01278 0.00278 0.01556 -1.06500 D61 -0.91483 -0.00092 0.01101 0.00278 0.01380 -0.90104 D62 1.11965 0.00042 0.00867 0.00453 0.01322 1.13287 D63 -3.07385 0.00110 0.00921 0.00510 0.01432 -3.05953 D64 -0.96784 -0.00008 -0.00875 -0.00027 -0.00897 -0.97682 D65 1.27349 0.00157 -0.00637 0.00540 -0.00096 1.27253 D66 -2.98694 0.00030 -0.00167 0.00377 0.00212 -2.98482 D67 -2.67235 0.00033 -0.02912 -0.05428 -0.08340 -2.75574 D68 1.57019 -0.00089 -0.02584 -0.05500 -0.08084 1.48935 D69 -0.51480 0.00063 -0.02530 -0.05253 -0.07782 -0.59262 D70 3.00050 0.00162 -0.01258 -0.01917 -0.03175 2.96876 D71 0.76643 -0.00085 -0.01653 -0.02376 -0.04025 0.72618 D72 -1.03773 0.00317 -0.01067 -0.01398 -0.02470 -1.06243 D73 1.39873 0.00145 -0.04787 -0.04998 -0.09781 1.30092 D74 -0.78158 0.00027 -0.05051 -0.04617 -0.09671 -0.87829 D75 -2.98844 0.00194 -0.04970 -0.04859 -0.09830 -3.08674 D76 -1.48513 -0.00165 0.05332 0.05946 0.11275 -1.37238 D77 0.69479 0.00001 0.05370 0.05707 0.11080 0.80559 D78 2.88951 -0.00028 0.05286 0.06016 0.11303 3.00254 Item Value Threshold Converged? Maximum Force 0.011678 0.002500 NO RMS Force 0.001760 0.001667 NO Maximum Displacement 0.348771 0.010000 NO RMS Displacement 0.067029 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534622 0.000000 3 C 2.506797 1.549156 0.000000 4 C 2.893084 2.547946 1.544974 0.000000 5 C 2.396823 2.928445 2.557222 1.545414 0.000000 6 C 3.097981 3.821137 3.266473 2.558227 1.536010 7 O 1.396445 2.369559 3.722027 4.150938 3.578073 8 N 2.429191 1.446104 2.476298 3.055977 3.543606 9 O 2.976514 2.450930 1.425142 2.394701 3.025421 10 O 3.613559 3.052746 2.403589 1.421081 2.462488 11 O 1.421579 2.445548 2.889220 2.460173 1.425377 12 O 3.739741 4.832548 4.578128 3.794410 2.412651 13 P 4.765019 5.946893 5.742323 5.207747 3.929592 14 O 5.593453 6.939420 6.934647 6.325351 4.897292 15 O 4.368317 5.482453 5.402971 5.320812 4.256849 16 O 5.825648 6.753353 6.196232 5.610212 4.622857 17 H 1.102682 2.169639 2.765784 3.262221 2.663612 18 H 2.121506 1.112150 2.156267 3.475686 3.867126 19 H 3.458137 2.178747 1.100903 2.133102 3.468032 20 H 3.815944 3.470352 2.148240 1.096802 2.151890 21 H 3.274482 3.823744 3.461009 2.141380 1.096653 22 H 4.046873 4.509086 3.610247 2.716604 2.148622 23 H 2.886291 3.557615 3.064738 2.896164 2.194764 24 H 1.931797 3.221460 4.426960 4.662863 3.785901 25 H 3.336052 2.066618 2.643614 3.307591 4.152144 26 H 2.691280 2.052855 3.373333 3.986671 4.239349 27 H 3.308370 2.610160 1.960914 3.247678 3.886034 28 H 3.308060 2.974192 2.820367 1.950055 2.433733 29 H 3.972702 5.217377 5.414231 5.449784 4.323498 30 H 6.444741 7.373277 6.762685 5.987084 4.977471 6 7 8 9 10 6 C 0.000000 7 O 4.318543 0.000000 8 N 4.789056 2.715837 0.000000 9 O 3.020168 4.261933 3.719404 0.000000 10 O 3.783541 4.591867 2.860206 3.610833 0.000000 11 O 2.489071 2.265894 2.907941 3.517432 3.035389 12 O 1.449921 4.652727 5.685506 4.381108 4.813927 13 P 2.669601 5.540718 6.971733 5.209886 6.352826 14 O 3.895118 6.094565 7.826501 6.540883 7.323197 15 O 3.002896 5.099402 6.702034 4.617880 6.606548 16 O 3.147907 6.809907 7.857623 5.453184 6.825275 17 H 2.770809 2.073544 3.380785 2.664672 4.291886 18 H 4.491079 2.658850 2.160749 2.579415 4.071483 19 H 4.248943 4.522910 2.652668 2.100581 2.485116 20 H 2.613589 5.143472 4.078718 2.506786 2.061499 21 H 2.130852 4.254786 4.135932 4.043581 2.554635 22 H 1.095496 5.330962 5.431912 3.272699 3.900988 23 H 1.089474 4.125408 4.766667 2.426055 4.260391 24 H 4.334333 0.971417 3.617044 4.819738 5.177165 25 H 5.399865 3.703148 1.012786 3.950471 2.876125 26 H 5.446378 2.432371 1.011522 4.484726 3.786500 27 H 3.873997 4.415619 3.903896 0.970720 4.329392 28 H 3.933094 4.063505 2.511713 4.087492 0.972629 29 H 3.337280 4.475841 6.385289 4.761232 6.661818 30 H 3.611572 7.423579 8.380157 6.133420 7.092839 11 12 13 14 15 11 O 0.000000 12 O 2.920492 0.000000 13 P 4.269846 1.631856 0.000000 14 O 4.991128 2.558768 1.470261 0.000000 15 O 4.384066 2.611573 1.628411 2.644606 0.000000 16 O 5.345464 2.593902 1.624993 2.654551 2.438449 17 H 2.065898 3.401826 4.120235 5.061769 3.446967 18 H 3.353104 5.502255 6.399620 7.421622 5.660297 19 H 3.834744 5.596517 6.789356 8.002316 6.454977 20 H 3.369145 3.932425 5.238747 6.461333 5.424220 21 H 1.995208 2.546565 4.176738 4.941613 4.863489 22 H 3.399731 2.069038 3.100843 4.376745 3.600848 23 H 2.805470 2.113381 2.789304 4.133775 2.493414 24 H 2.436392 4.362239 5.096057 5.455085 4.722144 25 H 3.768344 6.425853 7.746009 8.678287 7.471521 26 H 3.314762 6.185931 7.391983 8.122670 7.054752 27 H 4.148639 5.161027 5.840961 7.154955 5.016838 28 H 2.594955 4.747531 6.322727 7.141288 6.621635 29 H 4.129238 2.900803 2.166068 2.822745 0.969364 30 H 5.783983 2.910583 2.158300 2.807571 3.318891 16 17 18 19 20 16 O 0.000000 17 H 5.122154 0.000000 18 H 7.179319 2.381284 0.000000 19 H 7.135791 3.803116 2.596540 0.000000 20 H 5.315330 3.959203 4.255319 2.520696 0.000000 21 H 4.842010 3.654139 4.839619 4.222888 2.575879 22 H 3.021577 3.743666 5.185408 4.425513 2.319966 23 H 3.236607 2.224890 3.978698 4.086327 2.976562 24 H 6.501940 2.311320 3.518263 5.320949 5.601587 25 H 8.502128 4.194025 2.584078 2.381942 4.199893 26 H 8.421440 3.665053 2.452022 3.589363 5.036313 27 H 6.108078 2.930068 2.314356 2.370294 3.419591 28 H 7.005815 4.155775 4.062436 3.065552 2.814627 29 H 3.323795 3.068111 5.338606 6.491511 5.737434 30 H 0.970029 5.848023 7.895500 7.668750 5.631570 21 22 23 24 25 21 H 0.000000 22 H 2.468070 0.000000 23 H 3.061031 1.773154 0.000000 24 H 4.357361 5.406748 4.189877 0.000000 25 H 4.699604 5.896681 5.376448 4.621189 0.000000 26 H 4.799773 6.199562 5.376711 3.334587 1.669242 27 H 4.934213 4.185194 3.130619 5.034877 4.065849 28 H 2.397003 4.257124 4.457260 4.603709 2.739618 29 H 4.967819 4.141853 2.808889 4.003298 7.223956 30 H 4.990231 3.328733 3.934348 7.092093 9.009574 26 27 28 29 30 26 H 0.000000 27 H 4.553946 0.000000 28 H 3.286731 4.764718 0.000000 29 H 6.608801 5.075088 6.558392 0.000000 30 H 8.969285 6.859292 7.266239 4.139000 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447412 1.300368 0.207078 2 6 0 2.712308 0.583691 0.698483 3 6 0 2.389659 -0.918902 0.893405 4 6 0 1.754262 -1.515374 -0.382306 5 6 0 0.587972 -0.643774 -0.900366 6 6 0 -0.713982 -0.894114 -0.124755 7 8 0 1.789904 2.624130 -0.076493 8 7 0 3.771795 0.777039 -0.266566 9 8 0 1.461951 -1.105944 1.958958 10 8 0 2.777847 -1.674014 -1.355229 11 8 0 0.958071 0.729162 -0.999220 12 8 0 -1.790905 -0.245084 -0.846743 13 15 0 -3.169115 0.152769 -0.068795 14 8 0 -4.024881 1.000894 -0.911419 15 8 0 -2.725186 0.752995 1.378401 16 8 0 -3.783611 -1.249637 0.475498 17 1 0 0.663852 1.240622 0.980623 18 1 0 2.919931 1.006780 1.705838 19 1 0 3.324537 -1.475626 1.060878 20 1 0 1.347950 -2.500124 -0.121245 21 1 0 0.401667 -0.940245 -1.939618 22 1 0 -0.911043 -1.971736 -0.121876 23 1 0 -0.652918 -0.551281 0.907568 24 1 0 0.988171 3.084120 -0.375301 25 1 0 4.576765 0.185647 -0.099184 26 1 0 4.043370 1.748371 -0.343635 27 1 0 1.854093 -0.749150 2.772112 28 1 0 2.797150 -0.866391 -1.896875 29 1 0 -2.362845 1.646348 1.276939 30 1 0 -4.227824 -1.719510 -0.247587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8819137 0.2612831 0.2438130 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1458.2071058072 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98243487 A.U. after 12 cycles Convg = 0.4429D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011707791 RMS 0.001849359 Step number 19 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -19.48155 -0.00654 0.00132 0.00302 0.00463 Eigenvalues --- 0.00537 0.00979 0.01308 0.01368 0.01513 Eigenvalues --- 0.02403 0.03314 0.03583 0.03813 0.04630 Eigenvalues --- 0.04809 0.04911 0.05020 0.05156 0.05360 Eigenvalues --- 0.05456 0.05567 0.05766 0.05940 0.06257 Eigenvalues --- 0.06405 0.06957 0.07246 0.07638 0.08825 Eigenvalues --- 0.09577 0.10480 0.11011 0.11845 0.13535 Eigenvalues --- 0.13995 0.14114 0.14364 0.15171 0.15872 Eigenvalues --- 0.16005 0.16036 0.16187 0.16321 0.16657 Eigenvalues --- 0.17035 0.17415 0.18340 0.19223 0.20601 Eigenvalues --- 0.21090 0.21581 0.21989 0.23115 0.25649 Eigenvalues --- 0.26591 0.27289 0.28193 0.28781 0.33538 Eigenvalues --- 0.34234 0.34356 0.34390 0.34415 0.34529 Eigenvalues --- 0.34765 0.35072 0.37046 0.38067 0.38988 Eigenvalues --- 0.40728 0.41386 0.43936 0.44163 0.47963 Eigenvalues --- 0.51220 0.51431 0.51641 0.56426 0.62266 Eigenvalues --- 0.77244 0.77734 0.98330 0.996611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 19.481550 Eigenvector: 1 R1 -0.00026 R2 -0.01057 R3 -0.05331 R4 0.00765 R5 -0.01530 R6 -0.07501 R7 0.02954 R8 -0.02546 R9 0.01004 R10 0.01777 R11 -0.02643 R12 0.11461 R13 0.03113 R14 0.08834 R15 -0.07380 R16 0.02231 R17 0.06750 R18 -0.00377 R19 0.01607 R20 0.04936 R21 -0.04412 R22 -0.08611 R23 0.01877 R24 0.02500 R25 0.51959 R26 -0.12378 R27 0.26585 R28 0.25942 R29 0.00302 R30 -0.00221 A1 0.02804 A2 0.01462 A3 0.00083 A4 -0.08092 A5 0.02610 A6 0.01050 A7 -0.00690 A8 0.00875 A9 -0.03178 A10 0.01823 A11 -0.02228 A12 0.02956 A13 -0.04277 A14 -0.00066 A15 0.02002 A16 0.00157 A17 -0.02896 A18 0.04823 A19 -0.01138 A20 -0.06113 A21 -0.04305 A22 0.02912 A23 -0.01727 A24 0.10482 A25 -0.14664 A26 0.05653 A27 0.01734 A28 0.09633 A29 0.03486 A30 -0.05540 A31 0.04501 A32 -0.04183 A33 -0.06966 A34 -0.04973 A35 0.07847 A36 0.03368 A37 0.01829 A38 0.07359 A39 0.07106 A40 -0.01151 A41 -0.01192 A42 0.11047 A43 -0.05409 A44 -0.19209 A45 0.02102 A46 -0.01320 A47 -0.10646 A48 -0.09289 A49 -0.00693 A50 0.20734 A51 0.03062 A52 -0.02568 D1 0.00982 D2 0.03325 D3 0.05453 D4 -0.06310 D5 -0.03967 D6 -0.01840 D7 -0.03975 D8 -0.01632 D9 0.00495 D10 0.03863 D11 0.05064 D12 0.07359 D13 -0.00033 D14 -0.00749 D15 -0.01794 D16 0.03293 D17 0.05925 D18 -0.01548 D19 0.01518 D20 0.04150 D21 -0.03323 D22 -0.01853 D23 0.00779 D24 -0.06694 D25 0.05880 D26 -0.04551 D27 0.06744 D28 -0.03687 D29 0.07421 D30 -0.03009 D31 -0.00629 D32 -0.01981 D33 0.04803 D34 -0.03171 D35 -0.04523 D36 0.02260 D37 0.01012 D38 -0.00340 D39 0.06443 D40 -0.03701 D41 0.01485 D42 0.02253 D43 -0.03135 D44 0.02434 D45 -0.00328 D46 0.03524 D47 0.09093 D48 0.06331 D49 -0.10122 D50 -0.04553 D51 -0.07314 D52 -0.19403 D53 -0.23233 D54 -0.16579 D55 0.07594 D56 0.01941 D57 -0.00932 D58 0.04382 D59 -0.01271 D60 -0.04144 D61 0.03772 D62 -0.01882 D63 -0.04754 D64 0.00758 D65 -0.06292 D66 -0.00783 D67 -0.04902 D68 0.00244 D69 -0.05392 D70 -0.08939 D71 0.02388 D72 -0.16083 D73 -0.06176 D74 -0.01229 D75 -0.10519 D76 0.08429 D77 0.01788 D78 0.05245 Eigenvalue 2 out of range, new value = 0.006544 Eigenvector: 1 R1 0.00879 R2 0.01508 R3 0.02193 R4 -0.00556 R5 -0.01836 R6 -0.00173 R7 0.00547 R8 0.00714 R9 -0.00194 R10 0.00007 R11 -0.00568 R12 -0.01524 R13 -0.00441 R14 0.02308 R15 -0.01139 R16 0.00592 R17 -0.00641 R18 -0.00331 R19 0.00218 R20 0.00133 R21 -0.00141 R22 -0.00328 R23 0.00038 R24 -0.01861 R25 0.01790 R26 0.00483 R27 0.00773 R28 -0.00669 R29 0.00770 R30 0.00522 A1 0.00252 A2 0.00114 A3 0.02115 A4 -0.00275 A5 -0.00822 A6 -0.01435 A7 -0.00436 A8 0.01239 A9 -0.00412 A10 -0.00169 A11 -0.00884 A12 0.00574 A13 -0.02516 A14 0.01280 A15 -0.00038 A16 0.01592 A17 -0.01120 A18 0.00660 A19 -0.00913 A20 -0.02470 A21 0.01470 A22 0.02411 A23 -0.00209 A24 -0.00275 A25 -0.02862 A26 0.02088 A27 0.01456 A28 0.00781 A29 -0.01056 A30 -0.00274 A31 0.01208 A32 -0.00195 A33 -0.03293 A34 -0.01964 A35 0.02860 A36 0.01306 A37 -0.01816 A38 0.00927 A39 0.01699 A40 0.01835 A41 0.00039 A42 0.00841 A43 0.01470 A44 -0.08103 A45 -0.01896 A46 0.01784 A47 0.02313 A48 -0.00885 A49 -0.00332 A50 -0.00292 A51 -0.11763 A52 -0.09419 D1 -0.01424 D2 -0.01138 D3 -0.00000 D4 -0.01541 D5 -0.01255 D6 -0.00117 D7 -0.01841 D8 -0.01555 D9 -0.00417 D10 -0.13408 D11 -0.13528 D12 -0.11132 D13 -0.06706 D14 -0.06505 D15 -0.08467 D16 0.07479 D17 0.06290 D18 0.04606 D19 0.06330 D20 0.05141 D21 0.03457 D22 0.06345 D23 0.05156 D24 0.03472 D25 0.17187 D26 0.12499 D27 0.17352 D28 0.12664 D29 0.16474 D30 0.11785 D31 -0.06195 D32 -0.05482 D33 -0.06330 D34 -0.05118 D35 -0.04405 D36 -0.05253 D37 -0.04119 D38 -0.03406 D39 -0.04254 D40 0.02286 D41 0.03591 D42 0.03626 D43 -0.00358 D44 0.00063 D45 0.01609 D46 0.01775 D47 0.02196 D48 0.03742 D49 0.00780 D50 0.01202 D51 0.02748 D52 0.10441 D53 0.09139 D54 0.10217 D55 -0.01897 D56 -0.03669 D57 -0.04202 D58 -0.02939 D59 -0.04712 D60 -0.05245 D61 -0.02355 D62 -0.04128 D63 -0.04660 D64 0.06613 D65 0.05162 D66 0.04106 D67 0.38003 D68 0.38624 D69 0.36571 D70 0.05283 D71 0.06407 D72 0.05259 D73 -0.23794 D74 -0.22115 D75 -0.21016 D76 0.15512 D77 0.14690 D78 0.13182 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.28605 0.20881 -0.23895 -0.07350 -0.27726 DIIS coeff's: 0.09485 Cosine: 0.858 > 0.620 Length: 0.859 GDIIS step was calculated using 6 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.08318275 RMS(Int)= 0.00323299 Iteration 2 RMS(Cart)= 0.00478018 RMS(Int)= 0.00002672 Iteration 3 RMS(Cart)= 0.00001057 RMS(Int)= 0.00002622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002622 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90002 0.00064 -0.00025 0.00063 0.00039 2.90041 R2 2.63890 0.00030 -0.00297 0.00091 -0.00206 2.63684 R3 2.68639 0.00123 -0.00257 -0.00089 -0.00347 2.68293 R4 2.08377 -0.00045 0.00095 -0.00033 0.00062 2.08439 R5 2.92748 0.00003 0.00228 -0.00004 0.00225 2.92973 R6 2.73274 0.00179 -0.00066 0.00183 0.00117 2.73391 R7 2.10166 -0.00052 -0.00061 0.00040 -0.00021 2.10145 R8 2.91958 0.00047 -0.00111 0.00052 -0.00057 2.91901 R9 2.69313 -0.00006 -0.00040 0.00139 0.00099 2.69412 R10 2.08040 -0.00038 0.00014 -0.00002 0.00012 2.08053 R11 2.92041 0.00047 0.00048 -0.00045 0.00003 2.92044 R12 2.68545 -0.00468 0.00074 -0.00243 -0.00170 2.68376 R13 2.07265 -0.00047 0.00052 -0.00028 0.00024 2.07290 R14 2.90264 -0.00179 -0.00254 -0.00018 -0.00273 2.89991 R15 2.69357 0.00116 0.00118 0.00084 0.00201 2.69558 R16 2.07237 -0.00029 -0.00071 0.00010 -0.00061 2.07176 R17 2.73995 -0.00186 0.00141 -0.00113 0.00029 2.74024 R18 2.07019 0.00018 0.00059 0.00025 0.00084 2.07103 R19 2.05881 -0.00011 -0.00040 0.00058 0.00018 2.05899 R20 1.83571 -0.00104 0.00006 -0.00034 -0.00028 1.83544 R21 1.91389 0.00121 -0.00013 0.00083 0.00070 1.91459 R22 1.91150 0.00203 -0.00014 0.00087 0.00073 1.91223 R23 1.83439 -0.00051 0.00000 -0.00014 -0.00013 1.83426 R24 1.83800 -0.00079 0.00306 -0.00045 0.00261 1.84061 R25 3.08376 -0.01171 0.00183 0.00150 0.00333 3.08709 R26 2.77839 0.00413 0.00014 -0.00008 0.00005 2.77844 R27 3.07725 -0.00714 -0.00211 -0.00112 -0.00323 3.07402 R28 3.07079 -0.00653 -0.00063 0.00055 -0.00009 3.07070 R29 1.83183 0.00135 0.00050 0.00036 0.00086 1.83269 R30 1.83309 0.00133 0.00079 0.00046 0.00125 1.83434 A1 1.88133 -0.00024 -0.00075 0.00136 0.00061 1.88194 A2 1.94743 -0.00045 0.00126 -0.00250 -0.00127 1.94616 A3 1.91321 -0.00012 -0.00385 -0.00031 -0.00415 1.90906 A4 1.86817 0.00197 0.00086 0.00165 0.00252 1.87068 A5 1.94776 -0.00094 0.00117 -0.00059 0.00056 1.94832 A6 1.90594 -0.00019 0.00146 0.00039 0.00184 1.90778 A7 1.89821 0.00007 0.00102 -0.00207 -0.00104 1.89717 A8 1.90471 0.00024 -0.00129 -0.00073 -0.00201 1.90270 A9 1.84030 0.00067 -0.00000 0.00099 0.00099 1.84129 A10 1.94577 -0.00082 -0.00083 0.00050 -0.00035 1.94542 A11 1.86910 0.00070 0.00191 -0.00014 0.00176 1.87087 A12 2.00074 -0.00074 -0.00063 0.00129 0.00066 2.00141 A13 1.93503 0.00111 0.00052 -0.00026 0.00026 1.93529 A14 1.93580 0.00014 -0.00091 -0.00131 -0.00223 1.93358 A15 1.91004 -0.00056 -0.00015 0.00134 0.00122 1.91126 A16 1.87443 -0.00032 -0.00056 -0.00085 -0.00141 1.87301 A17 1.85419 0.00071 0.00166 0.00023 0.00191 1.85611 A18 1.95269 -0.00103 -0.00049 0.00087 0.00037 1.95307 A19 1.94919 0.00026 0.00022 -0.00059 -0.00039 1.94880 A20 1.88829 0.00085 0.00222 0.00055 0.00276 1.89104 A21 1.87806 0.00115 0.00119 -0.00061 0.00057 1.87862 A22 1.95739 -0.00032 -0.00470 0.00163 -0.00306 1.95433 A23 1.88241 0.00042 0.00189 -0.00020 0.00167 1.88407 A24 1.90663 -0.00239 -0.00059 -0.00089 -0.00147 1.90516 A25 1.95896 0.00284 0.00454 -0.00061 0.00393 1.96289 A26 1.95039 -0.00115 -0.00513 0.00209 -0.00306 1.94732 A27 1.86859 -0.00003 -0.00135 -0.00067 -0.00205 1.86654 A28 1.99554 -0.00188 0.00044 0.00207 0.00254 1.99808 A29 1.86551 -0.00089 0.00139 -0.00217 -0.00078 1.86473 A30 1.81191 0.00107 -0.00006 -0.00123 -0.00129 1.81062 A31 1.88091 -0.00140 -0.00201 -0.00094 -0.00294 1.87798 A32 1.89033 0.00103 0.00008 -0.00128 -0.00120 1.88913 A33 1.96023 0.00179 0.00444 0.00309 0.00754 1.96777 A34 1.88392 0.00151 0.00303 0.00270 0.00574 1.88965 A35 1.95261 -0.00180 -0.00352 -0.00017 -0.00368 1.94893 A36 1.89350 -0.00102 -0.00194 -0.00339 -0.00533 1.88818 A37 1.88486 -0.00061 0.00319 0.00123 0.00442 1.88928 A38 1.97572 -0.00184 -0.00045 -0.00089 -0.00124 1.97448 A39 1.95621 -0.00182 -0.00041 -0.00317 -0.00347 1.95274 A40 1.93898 0.00028 -0.00180 -0.00152 -0.00314 1.93584 A41 1.89137 -0.00007 -0.00007 -0.00062 -0.00069 1.89068 A42 1.87850 -0.00375 -0.00553 -0.00321 -0.00874 1.86975 A43 2.00155 0.00154 -0.00175 0.00206 0.00022 2.00177 A44 2.09329 0.00457 0.01014 -0.00046 0.00968 2.10297 A45 1.93799 0.00088 0.00297 -0.00328 -0.00029 1.93770 A46 1.85803 -0.00059 -0.00177 0.00193 0.00010 1.85813 A47 1.84278 0.00106 -0.00383 0.00043 -0.00345 1.83933 A48 2.04360 0.00135 0.00188 0.00102 0.00287 2.04647 A49 2.05974 -0.00052 0.00187 0.00026 0.00212 2.06187 A50 1.69463 -0.00251 -0.00229 0.00024 -0.00210 1.69254 A51 1.92685 -0.00173 0.01035 0.00237 0.01272 1.93956 A52 1.91934 -0.00045 0.00685 0.00093 0.00777 1.92711 D1 -3.05015 -0.00027 0.00422 -0.00768 -0.00345 -3.05360 D2 -0.92402 -0.00109 0.00304 -0.00880 -0.00575 -0.92978 D3 1.23338 -0.00144 0.00156 -0.00706 -0.00550 1.22788 D4 -1.00378 0.00171 0.00551 -0.00627 -0.00074 -1.00452 D5 1.12235 0.00090 0.00433 -0.00738 -0.00304 1.11931 D6 -3.00343 0.00055 0.00285 -0.00565 -0.00278 -3.00622 D7 1.10975 0.00109 0.00558 -0.00762 -0.00204 1.10771 D8 -3.04731 0.00027 0.00440 -0.00874 -0.00434 -3.05165 D9 -0.88991 -0.00008 0.00291 -0.00700 -0.00409 -0.89399 D10 -3.12710 -0.00081 0.02980 0.01771 0.04749 -3.07960 D11 1.05898 -0.00122 0.02824 0.01902 0.04728 1.10626 D12 -1.02540 -0.00169 0.02526 0.01785 0.04311 -0.98229 D13 1.06201 -0.00036 0.00519 0.00004 0.00523 1.06725 D14 3.11633 0.00030 0.00549 0.00130 0.00680 3.12312 D15 -1.05575 0.00023 0.00822 0.00179 0.01002 -1.04573 D16 0.91767 -0.00069 -0.00785 0.00727 -0.00058 0.91709 D17 -1.16319 -0.00110 -0.00688 0.00935 0.00247 -1.16072 D18 2.95732 0.00050 -0.00555 0.00821 0.00266 2.95998 D19 -1.18327 -0.00052 -0.00640 0.00922 0.00282 -1.18045 D20 3.01906 -0.00093 -0.00543 0.01130 0.00587 3.02493 D21 0.85638 0.00067 -0.00410 0.01016 0.00606 0.86244 D22 2.89847 0.00047 -0.00640 0.00735 0.00096 2.89943 D23 0.81762 0.00006 -0.00544 0.00944 0.00400 0.82162 D24 -1.34506 0.00166 -0.00411 0.00829 0.00419 -1.34087 D25 -2.94485 -0.00148 -0.02826 -0.00429 -0.03260 -2.97745 D26 1.12843 0.00118 -0.02564 0.00117 -0.02443 1.10400 D27 -0.84774 -0.00176 -0.02836 -0.00703 -0.03543 -0.88317 D28 -3.05764 0.00090 -0.02573 -0.00157 -0.02726 -3.08491 D29 1.27925 -0.00203 -0.02696 -0.00586 -0.03286 1.24639 D30 -0.93065 0.00063 -0.02434 -0.00041 -0.02469 -0.95535 D31 -0.86435 0.00009 -0.00065 -0.00053 -0.00119 -0.86554 D32 1.29809 0.00045 -0.00490 0.00153 -0.00340 1.29469 D33 -2.92703 -0.00129 -0.00377 0.00043 -0.00335 -2.93039 D34 1.25304 0.00072 -0.00185 -0.00283 -0.00466 1.24837 D35 -2.86771 0.00108 -0.00610 -0.00077 -0.00687 -2.87458 D36 -0.80965 -0.00066 -0.00496 -0.00186 -0.00682 -0.81647 D37 -2.93804 -0.00027 -0.00183 -0.00213 -0.00395 -2.94199 D38 -0.77560 0.00009 -0.00608 -0.00008 -0.00615 -0.78175 D39 1.28246 -0.00165 -0.00495 -0.00117 -0.00611 1.27635 D40 -1.04138 0.00079 -0.01047 -0.01283 -0.02330 -1.06468 D41 3.12491 -0.00045 -0.01019 -0.01119 -0.02139 3.10351 D42 1.09673 -0.00055 -0.01164 -0.01143 -0.02306 1.07367 D43 -1.40111 0.00035 0.00923 -0.01078 -0.00154 -1.40265 D44 0.86739 -0.00079 0.00935 -0.00662 0.00271 0.87010 D45 2.84030 -0.00011 0.00589 -0.00740 -0.00151 2.83879 D46 2.75909 -0.00071 0.00960 -0.01224 -0.00264 2.75645 D47 -1.25560 -0.00185 0.00973 -0.00808 0.00162 -1.25399 D48 0.71731 -0.00117 0.00626 -0.00886 -0.00260 0.71471 D49 0.65897 0.00217 0.01193 -0.01199 -0.00004 0.65893 D50 2.92747 0.00103 0.01206 -0.00783 0.00421 2.93168 D51 -1.38281 0.00170 0.00859 -0.00861 -0.00000 -1.38281 D52 -1.61117 0.00431 0.04412 0.03480 0.07892 -1.53225 D53 0.54633 0.00502 0.04281 0.03553 0.07833 0.62467 D54 2.63232 0.00376 0.04179 0.03571 0.07751 2.70984 D55 -2.94466 -0.00200 0.00664 -0.02086 -0.01423 -2.95890 D56 -0.91075 -0.00042 0.00919 -0.01885 -0.00967 -0.92043 D57 1.18003 0.00009 0.00956 -0.02201 -0.01245 1.16757 D58 1.09349 -0.00130 0.00935 -0.02509 -0.01575 1.07775 D59 3.12740 0.00028 0.01190 -0.02308 -0.01118 3.11622 D60 -1.06500 0.00079 0.01228 -0.02625 -0.01397 -1.07897 D61 -0.90104 -0.00103 0.00829 -0.02334 -0.01504 -0.91607 D62 1.13287 0.00055 0.01084 -0.02132 -0.01047 1.12240 D63 -3.05953 0.00106 0.01121 -0.02449 -0.01326 -3.07279 D64 -0.97682 0.00008 -0.01122 0.00551 -0.00569 -0.98251 D65 1.27253 0.00139 -0.00907 0.00837 -0.00070 1.27183 D66 -2.98482 0.00005 -0.00721 0.00601 -0.00119 -2.98601 D67 -2.75574 0.00033 -0.04367 -0.06723 -0.11090 -2.86665 D68 1.48935 -0.00095 -0.04430 -0.06664 -0.11094 1.37841 D69 -0.59262 0.00042 -0.04177 -0.06409 -0.10586 -0.69848 D70 2.96876 0.00187 -0.01423 -0.01446 -0.02868 2.94007 D71 0.72618 -0.00002 -0.01727 -0.01492 -0.03221 0.69398 D72 -1.06243 0.00257 -0.01268 -0.01602 -0.02868 -1.09111 D73 1.30092 0.00196 -0.06119 -0.01968 -0.08092 1.21999 D74 -0.87829 0.00030 -0.06505 -0.01765 -0.08268 -0.96097 D75 -3.08674 0.00207 -0.06667 -0.01869 -0.08533 3.11112 D76 -1.37238 -0.00180 0.07283 0.03525 0.10814 -1.26424 D77 0.80559 -0.00009 0.07494 0.03142 0.10634 0.91194 D78 3.00254 -0.00056 0.07654 0.03302 0.10952 3.11207 Item Value Threshold Converged? Maximum Force 0.011708 0.002500 NO RMS Force 0.001849 0.001667 NO Maximum Displacement 0.443442 0.010000 NO RMS Displacement 0.084100 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534830 0.000000 3 C 2.507004 1.550347 0.000000 4 C 2.892830 2.548911 1.544673 0.000000 5 C 2.396344 2.929254 2.556646 1.545428 0.000000 6 C 3.099149 3.824482 3.269708 2.560414 1.534568 7 O 1.395355 2.369397 3.722147 4.151606 3.578542 8 N 2.428118 1.446721 2.477505 3.055434 3.542731 9 O 2.973072 2.450477 1.425665 2.393624 3.020763 10 O 3.610871 3.053626 2.405016 1.420182 2.459235 11 O 1.419743 2.443181 2.886972 2.458496 1.426440 12 O 3.724886 4.823209 4.574758 3.795293 2.409007 13 P 4.849017 6.018645 5.787035 5.224738 3.950789 14 O 5.622137 6.964806 6.950895 6.335253 4.908602 15 O 4.583574 5.657170 5.494049 5.369922 4.328965 16 O 5.934540 6.856116 6.270873 5.609468 4.614437 17 H 1.103012 2.167013 2.761167 3.258017 2.660222 18 H 2.122371 1.112039 2.158571 3.477308 3.868282 19 H 3.459304 2.180747 1.100968 2.134350 3.468997 20 H 3.817436 3.472098 2.148497 1.096930 2.153244 21 H 3.272681 3.822763 3.458973 2.139605 1.096329 22 H 4.051326 4.518277 3.621072 2.722967 2.146796 23 H 2.901922 3.571056 3.071602 2.899508 2.198856 24 H 1.933680 3.222167 4.429867 4.678107 3.804930 25 H 3.337582 2.066642 2.657274 3.330232 4.170961 26 H 2.676171 2.051405 3.374386 3.978718 4.223574 27 H 3.320031 2.618831 1.960865 3.246250 3.888426 28 H 3.268945 2.916794 2.778743 1.944332 2.445197 29 H 4.128081 5.312624 5.412778 5.441350 4.355643 30 H 6.452301 7.371051 6.742178 5.884353 4.867655 6 7 8 9 10 6 C 0.000000 7 O 4.317767 0.000000 8 N 4.789820 2.717318 0.000000 9 O 3.020052 4.256935 3.720172 0.000000 10 O 3.781554 4.591419 2.859503 3.611958 0.000000 11 O 2.490753 2.265643 2.902310 3.512557 3.028634 12 O 1.450072 4.633106 5.673704 4.374952 4.809834 13 P 2.678691 5.636398 7.034987 5.251938 6.360692 14 O 3.898324 6.127410 7.849923 6.550229 7.328529 15 O 3.001543 5.362293 6.883503 4.667128 6.667883 16 O 3.170484 6.926042 7.921739 5.572363 6.785185 17 H 2.770116 2.073242 3.378747 2.654937 4.286342 18 H 4.496035 2.656960 2.161655 2.581594 4.073207 19 H 4.252263 4.524889 2.657312 2.101348 2.491851 20 H 2.619200 5.145070 4.078190 2.508558 2.059769 21 H 2.128775 4.254717 4.132180 4.038888 2.547673 22 H 1.095941 5.332670 5.436914 3.284108 3.901431 23 H 1.089569 4.139218 4.778548 2.424850 4.262404 24 H 4.340661 0.971271 3.630288 4.807106 5.198211 25 H 5.417694 3.699061 1.013157 3.960222 2.906545 26 H 5.433012 2.417196 1.011911 4.484994 3.778698 27 H 3.881437 4.426389 3.911546 0.970650 4.329240 28 H 3.944354 4.023801 2.441802 4.055109 0.974009 29 H 3.269319 4.711803 6.516812 4.680102 6.689083 30 H 3.567682 7.435747 8.324065 6.181580 6.932963 11 12 13 14 15 11 O 0.000000 12 O 2.910679 0.000000 13 P 4.331153 1.633616 0.000000 14 O 5.017979 2.560022 1.470289 0.000000 15 O 4.556800 2.611714 1.626701 2.645454 0.000000 16 O 5.385496 2.591863 1.624947 2.656217 2.434875 17 H 2.065884 3.386970 4.215819 5.092484 3.668465 18 H 3.351456 5.493018 6.484929 7.450468 5.851745 19 H 3.833780 5.595092 6.827275 8.017198 6.531099 20 H 3.369673 3.941923 5.237179 6.467340 5.411742 21 H 1.994889 2.547997 4.174603 4.949264 4.911549 22 H 3.400715 2.073682 3.063036 4.362987 3.507845 23 H 2.819559 2.111034 2.830684 4.144557 2.518779 24 H 2.461560 4.351402 5.198686 5.494338 4.992089 25 H 3.775765 6.432185 7.814704 8.711490 7.638902 26 H 3.290157 6.153568 7.449907 8.130584 7.257394 27 H 4.155362 5.163030 5.906569 7.179854 5.101560 28 H 2.579958 4.763554 6.359068 7.173469 6.721448 29 H 4.276030 2.872032 2.173487 2.862288 0.969817 30 H 5.715473 2.861664 2.164048 2.850171 3.322882 16 17 18 19 20 16 O 0.000000 17 H 5.275971 0.000000 18 H 7.325640 2.380244 0.000000 19 H 7.197604 3.798592 2.598206 0.000000 20 H 5.294642 3.957021 4.258307 2.520009 0.000000 21 H 4.765768 3.651082 4.839116 4.222624 2.575463 22 H 2.974489 3.746782 5.197803 4.436577 2.331278 23 H 3.350971 2.238136 3.993781 4.090765 2.977279 24 H 6.620214 2.299497 3.504723 5.326249 5.615663 25 H 8.573808 4.192645 2.572941 2.399915 4.222290 26 H 8.485459 3.653390 2.458159 3.599743 5.030180 27 H 6.267910 2.938214 2.327794 2.362436 3.415840 28 H 6.992153 4.120712 4.002900 3.023384 2.822169 29 H 3.325850 3.191588 5.429060 6.478713 5.666045 30 H 0.970689 5.915997 7.945189 7.633655 5.523880 21 22 23 24 25 21 H 0.000000 22 H 2.460980 0.000000 23 H 3.063192 1.770186 0.000000 24 H 4.384148 5.415062 4.200579 0.000000 25 H 4.719003 5.922653 5.398486 4.629626 0.000000 26 H 4.779049 6.191713 5.379192 3.327874 1.668064 27 H 4.934982 4.199412 3.140496 5.032489 4.071181 28 H 2.433564 4.278289 4.459293 4.602045 2.697118 29 H 5.010033 4.005422 2.706968 4.267906 7.331983 30 H 4.801257 3.232050 3.989539 7.118338 8.962432 26 27 28 29 30 26 H 0.000000 27 H 4.567874 0.000000 28 H 3.210114 4.724913 0.000000 29 H 6.770664 5.016643 6.631151 0.000000 30 H 8.910205 6.950555 7.133809 4.152541 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503203 1.304837 0.212338 2 6 0 2.756179 0.557372 0.688835 3 6 0 2.398072 -0.938170 0.885537 4 6 0 1.733341 -1.516676 -0.383115 5 6 0 0.582151 -0.616045 -0.885085 6 6 0 -0.717981 -0.833812 -0.099507 7 8 0 1.872060 2.620735 -0.069392 8 7 0 3.806795 0.725657 -0.291414 9 8 0 1.474941 -1.100304 1.959810 10 8 0 2.737187 -1.696343 -1.371514 11 8 0 0.989384 0.747154 -0.987933 12 8 0 -1.777441 -0.137536 -0.803393 13 15 0 -3.202335 0.167274 -0.064834 14 8 0 -4.013786 1.107505 -0.851764 15 8 0 -2.847337 0.589554 1.465464 16 8 0 -3.832926 -1.291443 0.274212 17 1 0 0.728999 1.258623 0.996627 18 1 0 2.987261 0.974902 1.693275 19 1 0 3.319690 -1.519019 1.044799 20 1 0 1.308463 -2.493124 -0.119901 21 1 0 0.378723 -0.906040 -1.922610 22 1 0 -0.947483 -1.905431 -0.106345 23 1 0 -0.642918 -0.508756 0.937732 24 1 0 1.073018 3.114126 -0.317316 25 1 0 4.612135 0.136225 -0.116815 26 1 0 4.082208 1.694711 -0.386511 27 1 0 1.892014 -0.772622 2.772728 28 1 0 2.811029 -0.857606 -1.861168 29 1 0 -2.416725 1.457938 1.497552 30 1 0 -4.145391 -1.722238 -0.537587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8845465 0.2569771 0.2400760 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1454.7701101451 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98275763 A.U. after 12 cycles Convg = 0.5100D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012060123 RMS 0.001825744 Step number 20 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 3.59D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -20.85764 -0.00727 0.00083 0.00294 0.00463 Eigenvalues --- 0.00533 0.00962 0.01302 0.01366 0.01409 Eigenvalues --- 0.02507 0.03309 0.03634 0.03847 0.04656 Eigenvalues --- 0.04810 0.04916 0.05015 0.05200 0.05337 Eigenvalues --- 0.05464 0.05570 0.05803 0.05927 0.06264 Eigenvalues --- 0.06428 0.06938 0.07160 0.07605 0.09056 Eigenvalues --- 0.09503 0.10563 0.10928 0.11771 0.13918 Eigenvalues --- 0.14014 0.14317 0.14383 0.15507 0.15921 Eigenvalues --- 0.16022 0.16124 0.16180 0.16324 0.16773 Eigenvalues --- 0.17031 0.17457 0.18343 0.19168 0.20092 Eigenvalues --- 0.21052 0.21367 0.21999 0.22934 0.25629 Eigenvalues --- 0.26617 0.27296 0.27955 0.28867 0.33043 Eigenvalues --- 0.34206 0.34359 0.34371 0.34414 0.34461 Eigenvalues --- 0.34542 0.34986 0.37109 0.37961 0.38406 Eigenvalues --- 0.40995 0.41445 0.42806 0.44003 0.44370 Eigenvalues --- 0.51029 0.51233 0.51592 0.56060 0.62475 Eigenvalues --- 0.77270 0.77579 0.98345 0.993941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 20.857645 Eigenvector: 1 R1 0.00270 R2 -0.00944 R3 -0.05273 R4 0.00665 R5 -0.01748 R6 -0.07408 R7 0.03032 R8 -0.02592 R9 0.01099 R10 0.01775 R11 -0.02696 R12 0.10579 R13 0.03145 R14 0.08962 R15 -0.07575 R16 0.02313 R17 0.06528 R18 -0.00357 R19 0.01696 R20 0.04946 R21 -0.04314 R22 -0.08583 R23 0.01843 R24 0.02271 R25 0.51913 R26 -0.11979 R27 0.26221 R28 0.25709 R29 0.00714 R30 0.00144 A1 0.02982 A2 0.01376 A3 0.00084 A4 -0.08045 A5 0.02466 A6 0.01085 A7 -0.00691 A8 0.01080 A9 -0.03214 A10 0.01604 A11 -0.02176 A12 0.02966 A13 -0.04263 A14 0.00005 A15 0.01955 A16 0.00061 A17 -0.02869 A18 0.04855 A19 -0.01101 A20 -0.06372 A21 -0.04236 A22 0.03050 A23 -0.01715 A24 0.10500 A25 -0.14861 A26 0.05663 A27 0.01894 A28 0.09804 A29 0.03422 A30 -0.05617 A31 0.04388 A32 -0.04136 A33 -0.06905 A34 -0.04870 A35 0.07809 A36 0.03289 A37 0.01733 A38 0.07360 A39 0.07077 A40 -0.01072 A41 -0.01311 A42 0.10504 A43 -0.05274 A44 -0.19441 A45 0.02485 A46 -0.01595 A47 -0.10997 A48 -0.09495 A49 -0.00920 A50 0.21364 A51 0.02569 A52 -0.03026 D1 0.00953 D2 0.03147 D3 0.05385 D4 -0.06222 D5 -0.04028 D6 -0.01790 D7 -0.03914 D8 -0.01719 D9 0.00518 D10 0.03820 D11 0.05007 D12 0.07335 D13 -0.00214 D14 -0.00731 D15 -0.01936 D16 0.03360 D17 0.06036 D18 -0.01485 D19 0.01475 D20 0.04151 D21 -0.03370 D22 -0.01807 D23 0.00868 D24 -0.06653 D25 0.05853 D26 -0.04472 D27 0.06702 D28 -0.03623 D29 0.07294 D30 -0.03031 D31 -0.00704 D32 -0.02037 D33 0.04657 D34 -0.03195 D35 -0.04527 D36 0.02167 D37 0.00993 D38 -0.00339 D39 0.06355 D40 -0.03709 D41 0.01466 D42 0.02244 D43 -0.03290 D44 0.02376 D45 -0.00410 D46 0.03567 D47 0.09232 D48 0.06446 D49 -0.10174 D50 -0.04509 D51 -0.07294 D52 -0.19446 D53 -0.23300 D54 -0.16598 D55 0.07478 D56 0.01920 D57 -0.01011 D58 0.04277 D59 -0.01281 D60 -0.04212 D61 0.03707 D62 -0.01851 D63 -0.04782 D64 0.00884 D65 -0.06259 D66 -0.00804 D67 -0.05037 D68 0.00042 D69 -0.05570 D70 -0.08985 D71 0.02552 D72 -0.16384 D73 -0.06082 D74 -0.01227 D75 -0.10660 D76 0.08475 D77 0.01899 D78 0.05509 Eigenvalue 2 out of range, new value = 0.007266 Eigenvector: 1 R1 0.01111 R2 0.01446 R3 0.02066 R4 -0.00589 R5 -0.01947 R6 0.00027 R7 0.00621 R8 0.00599 R9 0.00007 R10 0.00017 R11 -0.00636 R12 -0.02186 R13 -0.00349 R14 0.02295 R15 -0.01172 R16 0.00652 R17 -0.00839 R18 -0.00274 R19 0.00318 R20 0.00122 R21 0.00009 R22 -0.00198 R23 0.00008 R24 -0.01913 R25 0.01784 R26 0.00730 R27 0.00290 R28 -0.00979 R29 0.01136 R30 0.00879 A1 0.00506 A2 0.00096 A3 0.01870 A4 0.00029 A5 -0.01137 A6 -0.01397 A7 -0.00591 A8 0.01331 A9 -0.00189 A10 -0.00391 A11 -0.00847 A12 0.00613 A13 -0.02442 A14 0.01240 A15 0.00023 A16 0.01360 A17 -0.00929 A18 0.00618 A19 -0.01036 A20 -0.02798 A21 0.01669 A22 0.02584 A23 0.00068 A24 -0.00471 A25 -0.02944 A26 0.02235 A27 0.01752 A28 0.00991 A29 -0.01449 A30 -0.00475 A31 0.00913 A32 -0.00058 A33 -0.02896 A34 -0.01374 A35 0.02581 A36 0.00778 A37 -0.01771 A38 0.00578 A39 0.01055 A40 0.01387 A41 -0.00153 A42 -0.00098 A43 0.01868 A44 -0.07588 A45 -0.01371 A46 0.01346 A47 0.01660 A48 -0.01079 A49 -0.00603 A50 0.00679 A51 -0.12189 A52 -0.09926 D1 -0.01859 D2 -0.01887 D3 -0.00517 D4 -0.01461 D5 -0.01489 D6 -0.00119 D7 -0.01896 D8 -0.01924 D9 -0.00554 D10 -0.12980 D11 -0.13384 D12 -0.11032 D13 -0.07275 D14 -0.06592 D15 -0.08745 D16 0.07989 D17 0.07063 D18 0.05419 D19 0.06965 D20 0.06040 D21 0.04395 D22 0.07055 D23 0.06130 D24 0.04485 D25 0.15672 D26 0.12457 D27 0.15562 D28 0.12346 D29 0.14587 D30 0.11371 D31 -0.06577 D32 -0.05956 D33 -0.07103 D34 -0.05649 D35 -0.05027 D36 -0.06175 D37 -0.04714 D38 -0.04092 D39 -0.05240 D40 0.01367 D41 0.02758 D42 0.02724 D43 -0.01022 D44 -0.00244 D45 0.01280 D46 0.01496 D47 0.02274 D48 0.03797 D49 0.00460 D50 0.01238 D51 0.02762 D52 0.12750 D53 0.11186 D54 0.12580 D55 -0.03455 D56 -0.04616 D57 -0.05472 D58 -0.04814 D59 -0.05976 D60 -0.06832 D61 -0.03845 D62 -0.05007 D63 -0.05863 D64 0.07232 D65 0.05991 D66 0.04438 D67 0.32936 D68 0.33237 D69 0.31612 D70 0.04335 D71 0.05667 D72 0.03854 D73 -0.26500 D74 -0.25016 D75 -0.24184 D76 0.20118 D77 0.19259 D78 0.18088 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.40006 -0.05619 -0.07762 -0.19847 0.13654 DIIS coeff's: -0.28457 0.08026 Cosine: 0.918 > 0.560 Length: 0.866 GDIIS step was calculated using 7 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.15980345 RMS(Int)= 0.01433516 Iteration 2 RMS(Cart)= 0.03808891 RMS(Int)= 0.00050964 Iteration 3 RMS(Cart)= 0.00104427 RMS(Int)= 0.00002324 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00002324 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90041 0.00071 0.00093 0.00056 0.00149 2.90189 R2 2.63684 0.00072 -0.00325 0.00194 -0.00132 2.63552 R3 2.68293 0.00165 -0.00316 -0.00159 -0.00476 2.67817 R4 2.08439 -0.00065 0.00096 -0.00120 -0.00025 2.08415 R5 2.92973 -0.00040 0.00151 -0.00078 0.00073 2.93046 R6 2.73391 0.00206 -0.00004 0.00485 0.00481 2.73872 R7 2.10145 -0.00063 -0.00061 0.00021 -0.00039 2.10105 R8 2.91901 0.00083 -0.00155 0.00222 0.00068 2.91969 R9 2.69412 0.00009 -0.00025 0.00360 0.00334 2.69746 R10 2.08053 -0.00052 0.00018 -0.00044 -0.00026 2.08026 R11 2.92044 0.00055 0.00084 -0.00061 0.00024 2.92068 R12 2.68376 -0.00439 -0.00246 -0.00300 -0.00546 2.67830 R13 2.07290 -0.00070 0.00059 -0.00081 -0.00022 2.07268 R14 2.89991 -0.00140 -0.00277 -0.00005 -0.00282 2.89709 R15 2.69558 0.00036 0.00155 -0.00019 0.00136 2.69694 R16 2.07176 -0.00027 -0.00070 0.00011 -0.00059 2.07117 R17 2.74024 -0.00247 0.00166 -0.00258 -0.00092 2.73932 R18 2.07103 0.00014 0.00090 0.00064 0.00154 2.07257 R19 2.05899 -0.00006 -0.00022 0.00117 0.00096 2.05994 R20 1.83544 -0.00101 0.00008 -0.00068 -0.00060 1.83484 R21 1.91459 0.00118 0.00011 0.00178 0.00188 1.91647 R22 1.91223 0.00198 -0.00007 0.00202 0.00195 1.91418 R23 1.83426 -0.00042 -0.00009 -0.00014 -0.00023 1.83403 R24 1.84061 -0.00105 0.00360 -0.00039 0.00320 1.84381 R25 3.08709 -0.01206 0.00255 0.00221 0.00476 3.09185 R26 2.77844 0.00370 0.00059 -0.00032 0.00027 2.77871 R27 3.07402 -0.00676 -0.00298 -0.00176 -0.00474 3.06928 R28 3.07070 -0.00657 -0.00058 0.00198 0.00140 3.07210 R29 1.83269 0.00062 0.00114 0.00014 0.00128 1.83397 R30 1.83434 0.00048 0.00152 0.00025 0.00176 1.83610 A1 1.88194 -0.00018 0.00009 0.00126 0.00134 1.88329 A2 1.94616 -0.00054 0.00133 -0.00499 -0.00369 1.94247 A3 1.90906 0.00006 -0.00463 0.00137 -0.00326 1.90581 A4 1.87068 0.00174 0.00223 0.00024 0.00249 1.87317 A5 1.94832 -0.00097 -0.00034 0.00017 -0.00020 1.94812 A6 1.90778 -0.00011 0.00150 0.00183 0.00332 1.91111 A7 1.89717 0.00018 -0.00019 -0.00368 -0.00390 1.89327 A8 1.90270 0.00035 0.00017 -0.00214 -0.00198 1.90072 A9 1.84129 0.00063 0.00128 0.00266 0.00395 1.84524 A10 1.94542 -0.00101 -0.00289 0.00036 -0.00255 1.94286 A11 1.87087 0.00068 0.00259 0.00070 0.00331 1.87418 A12 2.00141 -0.00071 -0.00072 0.00191 0.00121 2.00261 A13 1.93529 0.00078 -0.00101 -0.00301 -0.00404 1.93125 A14 1.93358 0.00014 -0.00068 -0.00172 -0.00239 1.93118 A15 1.91126 -0.00046 -0.00027 0.00288 0.00264 1.91391 A16 1.87301 0.00013 -0.00062 0.00315 0.00253 1.87554 A17 1.85611 0.00064 0.00307 -0.00091 0.00219 1.85829 A18 1.95307 -0.00119 -0.00041 -0.00045 -0.00087 1.95220 A19 1.94880 0.00039 0.00056 -0.00165 -0.00114 1.94766 A20 1.89104 0.00077 0.00090 0.00068 0.00156 1.89260 A21 1.87862 0.00109 0.00337 -0.00071 0.00264 1.88127 A22 1.95433 -0.00036 -0.00666 0.00190 -0.00474 1.94959 A23 1.88407 0.00042 0.00421 0.00106 0.00523 1.88930 A24 1.90516 -0.00234 -0.00199 -0.00140 -0.00338 1.90178 A25 1.96289 0.00265 0.00566 -0.00085 0.00479 1.96768 A26 1.94732 -0.00109 -0.00611 0.00320 -0.00294 1.94438 A27 1.86654 0.00001 -0.00091 -0.00112 -0.00209 1.86446 A28 1.99808 -0.00183 0.00148 0.00239 0.00390 2.00198 A29 1.86473 -0.00077 0.00105 -0.00272 -0.00167 1.86306 A30 1.81062 0.00101 -0.00155 -0.00157 -0.00314 1.80747 A31 1.87798 -0.00088 -0.00329 -0.00042 -0.00369 1.87429 A32 1.88913 0.00092 0.00046 -0.00395 -0.00348 1.88565 A33 1.96777 0.00127 0.00661 0.00386 0.01048 1.97825 A34 1.88965 0.00128 0.00553 0.00510 0.01065 1.90030 A35 1.94893 -0.00172 -0.00560 0.00105 -0.00451 1.94442 A36 1.88818 -0.00075 -0.00349 -0.00563 -0.00911 1.87907 A37 1.88928 -0.00103 0.00353 -0.00017 0.00336 1.89264 A38 1.97448 -0.00195 -0.00135 -0.00304 -0.00436 1.97012 A39 1.95274 -0.00167 -0.00206 -0.00673 -0.00875 1.94398 A40 1.93584 0.00025 -0.00335 -0.00416 -0.00746 1.92838 A41 1.89068 0.00004 -0.00093 -0.00049 -0.00142 1.88926 A42 1.86975 -0.00329 -0.01424 -0.00091 -0.01515 1.85460 A43 2.00177 0.00155 -0.00064 0.00257 0.00186 2.00363 A44 2.10297 0.00303 0.01140 -0.00269 0.00871 2.11168 A45 1.93770 0.00046 0.00568 -0.00660 -0.00091 1.93680 A46 1.85813 0.00007 -0.00380 0.00693 0.00304 1.86117 A47 1.83933 0.00155 -0.00715 0.00151 -0.00572 1.83361 A48 2.04647 0.00120 0.00216 0.00048 0.00260 2.04907 A49 2.06187 -0.00052 0.00196 -0.00014 0.00179 2.06366 A50 1.69254 -0.00294 -0.00073 -0.00054 -0.00133 1.69121 A51 1.93956 -0.00255 0.01059 0.00233 0.01292 1.95248 A52 1.92711 -0.00122 0.00591 -0.00199 0.00393 1.93104 D1 -3.05360 -0.00019 0.00039 -0.01203 -0.01163 -3.06523 D2 -0.92978 -0.00110 -0.00317 -0.01516 -0.01832 -0.94809 D3 1.22788 -0.00138 -0.00315 -0.01248 -0.01562 1.21227 D4 -1.00452 0.00151 0.00391 -0.01380 -0.00988 -1.01440 D5 1.11931 0.00060 0.00035 -0.01693 -0.01657 1.10274 D6 -3.00622 0.00033 0.00037 -0.01425 -0.01387 -3.02009 D7 1.10771 0.00106 0.00354 -0.01382 -0.01027 1.09743 D8 -3.05165 0.00015 -0.00002 -0.01694 -0.01696 -3.06861 D9 -0.89399 -0.00013 0.00000 -0.01426 -0.01426 -0.90825 D10 -3.07960 -0.00108 0.04035 0.02379 0.06413 -3.01547 D11 1.10626 -0.00131 0.03750 0.02888 0.06639 1.17265 D12 -0.98229 -0.00171 0.03447 0.02639 0.06086 -0.92143 D13 1.06725 -0.00042 0.00371 0.00145 0.00516 1.07241 D14 3.12312 0.00013 0.00590 0.00034 0.00624 3.12936 D15 -1.04573 -0.00006 0.00766 0.00173 0.00941 -1.03632 D16 0.91709 -0.00050 -0.00373 0.01584 0.01210 0.92919 D17 -1.16072 -0.00126 -0.00186 0.01496 0.01309 -1.14763 D18 2.95998 0.00047 -0.00070 0.01470 0.01399 2.97397 D19 -1.18045 -0.00043 -0.00202 0.02067 0.01864 -1.16181 D20 3.02493 -0.00119 -0.00015 0.01978 0.01963 3.04455 D21 0.86244 0.00054 0.00101 0.01953 0.02053 0.88297 D22 2.89943 0.00066 -0.00104 0.01750 0.01647 2.91589 D23 0.82162 -0.00010 0.00083 0.01662 0.01745 0.83907 D24 -1.34087 0.00163 0.00199 0.01636 0.01835 -1.32251 D25 -2.97745 -0.00149 -0.04017 -0.02513 -0.06532 -3.04277 D26 1.10400 0.00112 -0.03331 -0.01150 -0.04479 1.05920 D27 -0.88317 -0.00167 -0.04212 -0.03088 -0.07302 -0.95619 D28 -3.08491 0.00094 -0.03526 -0.01724 -0.05249 -3.13740 D29 1.24639 -0.00208 -0.04148 -0.02823 -0.06972 1.17668 D30 -0.95535 0.00052 -0.03461 -0.01459 -0.04919 -1.00454 D31 -0.86554 0.00004 -0.00513 -0.00416 -0.00930 -0.87484 D32 1.29469 0.00038 -0.01255 -0.00238 -0.01495 1.27974 D33 -2.93039 -0.00137 -0.01260 -0.00406 -0.01668 -2.94707 D34 1.24837 0.00076 -0.00697 -0.00606 -0.01303 1.23534 D35 -2.87458 0.00110 -0.01439 -0.00427 -0.01868 -2.89326 D36 -0.81647 -0.00065 -0.01445 -0.00595 -0.02041 -0.83688 D37 -2.94199 -0.00022 -0.00615 -0.00544 -0.01157 -2.95356 D38 -0.78175 0.00012 -0.01357 -0.00365 -0.01722 -0.79898 D39 1.27635 -0.00164 -0.01363 -0.00534 -0.01895 1.25740 D40 -1.06468 0.00076 -0.01783 -0.02841 -0.04626 -1.11094 D41 3.10351 -0.00036 -0.01579 -0.02570 -0.04149 3.06202 D42 1.07367 -0.00057 -0.01894 -0.02625 -0.04518 1.02849 D43 -1.40265 0.00044 0.00829 -0.01358 -0.00528 -1.40793 D44 0.87010 -0.00075 0.00996 -0.00821 0.00172 0.87182 D45 2.83879 -0.00010 0.00450 -0.00910 -0.00459 2.83420 D46 2.75645 -0.00058 0.01154 -0.01463 -0.00310 2.75335 D47 -1.25399 -0.00177 0.01321 -0.00926 0.00390 -1.25008 D48 0.71471 -0.00112 0.00775 -0.01015 -0.00241 0.71230 D49 0.65893 0.00227 0.01528 -0.01475 0.00057 0.65950 D50 2.93168 0.00107 0.01695 -0.00937 0.00757 2.93925 D51 -1.38281 0.00172 0.01149 -0.01027 0.00125 -1.38156 D52 -1.53225 0.00423 0.07065 0.08253 0.15318 -1.37907 D53 0.62467 0.00502 0.06752 0.08219 0.14968 0.77435 D54 2.70984 0.00378 0.06721 0.08377 0.15102 2.86085 D55 -2.95890 -0.00197 -0.00661 -0.05538 -0.06200 -3.02090 D56 -0.92043 -0.00046 -0.00161 -0.05166 -0.05327 -0.97369 D57 1.16757 0.00000 -0.00159 -0.05895 -0.06053 1.10704 D58 1.07775 -0.00121 -0.00446 -0.06127 -0.06576 1.01199 D59 3.11622 0.00030 0.00054 -0.05756 -0.05702 3.05919 D60 -1.07897 0.00076 0.00056 -0.06484 -0.06429 -1.14326 D61 -0.91607 -0.00097 -0.00404 -0.05890 -0.06294 -0.97901 D62 1.12240 0.00054 0.00097 -0.05518 -0.05420 1.06820 D63 -3.07279 0.00100 0.00098 -0.06247 -0.06147 -3.13425 D64 -0.98251 0.00022 -0.00874 0.00783 -0.00087 -0.98338 D65 1.27183 0.00135 -0.00500 0.01164 0.00665 1.27848 D66 -2.98601 0.00015 -0.00396 0.00856 0.00458 -2.98142 D67 -2.86665 0.00023 -0.07565 -0.16854 -0.24421 -3.11086 D68 1.37841 -0.00105 -0.07736 -0.16634 -0.24370 1.13471 D69 -0.69848 0.00009 -0.07328 -0.16329 -0.23654 -0.93502 D70 2.94007 0.00182 -0.02330 -0.03548 -0.05877 2.88130 D71 0.69398 -0.00008 -0.02704 -0.03661 -0.06368 0.63030 D72 -1.09111 0.00257 -0.02225 -0.03897 -0.06119 -1.15231 D73 1.21999 0.00198 -0.09427 -0.05035 -0.14470 1.07530 D74 -0.96097 0.00044 -0.10028 -0.04767 -0.14792 -1.10889 D75 3.11112 0.00261 -0.10327 -0.04736 -0.15058 2.96054 D76 -1.26424 -0.00176 0.11506 0.08957 0.20471 -1.05953 D77 0.91194 -0.00021 0.11806 0.08193 0.19997 1.11191 D78 3.11207 -0.00120 0.12122 0.08205 0.20321 -2.96791 Item Value Threshold Converged? Maximum Force 0.012060 0.002500 NO RMS Force 0.001826 0.001667 NO Maximum Displacement 1.068266 0.010000 NO RMS Displacement 0.188753 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535616 0.000000 3 C 2.504447 1.550734 0.000000 4 C 2.891273 2.545975 1.545031 0.000000 5 C 2.396261 2.928580 2.556056 1.545555 0.000000 6 C 3.106499 3.834642 3.275782 2.563374 1.533076 7 O 1.394657 2.370653 3.721294 4.151941 3.579250 8 N 2.429095 1.449269 2.477745 3.039437 3.528121 9 O 2.960257 2.450206 1.427433 2.397530 3.015510 10 O 3.600503 3.040797 2.404369 1.417294 2.453074 11 O 1.417227 2.438735 2.883762 2.456732 1.427157 12 O 3.672725 4.786927 4.555988 3.799089 2.404144 13 P 4.988694 6.136820 5.852851 5.237372 3.971551 14 O 5.654546 6.992097 6.960442 6.350690 4.931592 15 O 5.013735 6.004851 5.657621 5.424920 4.439707 16 O 6.086310 7.007555 6.390274 5.574112 4.548605 17 H 1.102882 2.165203 2.749886 3.251985 2.659014 18 H 2.125961 1.111830 2.161278 3.478585 3.873606 19 H 3.459845 2.182932 1.100829 2.136231 3.470663 20 H 3.820836 3.472857 2.150710 1.096814 2.157181 21 H 3.269371 3.816519 3.456746 2.137910 1.096017 22 H 4.073184 4.555406 3.665674 2.747619 2.143497 23 H 2.950454 3.601605 3.065887 2.885049 2.205236 24 H 1.935070 3.221791 4.428845 4.696119 3.829723 25 H 3.341534 2.066827 2.682998 3.359206 4.194567 26 H 2.650044 2.048628 3.373025 3.948341 4.179701 27 H 3.336235 2.637817 1.961387 3.247728 3.896032 28 H 3.199771 2.794060 2.692806 1.932653 2.476530 29 H 4.511445 5.560676 5.421746 5.403996 4.418635 30 H 6.366559 7.285855 6.665298 5.655470 4.597176 6 7 8 9 10 6 C 0.000000 7 O 4.322065 0.000000 8 N 4.785600 2.728090 0.000000 9 O 3.022814 4.242606 3.722656 0.000000 10 O 3.777236 4.584133 2.828644 3.615978 0.000000 11 O 2.493184 2.265125 2.887826 3.501223 3.017811 12 O 1.449584 4.568973 5.629993 4.346630 4.811106 13 P 2.687117 5.797707 7.125421 5.320736 6.353540 14 O 3.897158 6.167135 7.876887 6.534496 7.347016 15 O 2.991645 5.893489 7.222256 4.775177 6.732454 16 O 3.207875 7.076415 7.968246 5.812586 6.652457 17 H 2.779851 2.072397 3.379288 2.629556 4.273362 18 H 4.518348 2.653904 2.164558 2.590427 4.060895 19 H 4.256100 4.529408 2.666975 2.102183 2.501471 20 H 2.629593 5.148750 4.062432 2.523615 2.054768 21 H 2.125984 4.252213 4.106419 4.035730 2.537886 22 H 1.096756 5.345864 5.448740 3.344617 3.908076 23 H 1.090076 4.192426 4.799848 2.399519 4.248267 24 H 4.352815 0.970954 3.653431 4.776803 5.219788 25 H 5.445300 3.695847 1.014154 3.981999 2.934126 26 H 5.402876 2.397286 1.012942 4.485310 3.733376 27 H 3.899993 4.442228 3.931681 0.970528 4.327931 28 H 3.972299 3.954083 2.278805 3.990384 0.975704 29 H 3.134190 5.267523 6.816757 4.536211 6.714167 30 H 3.474912 7.329923 8.104284 6.269975 6.574561 11 12 13 14 15 11 O 0.000000 12 O 2.874121 0.000000 13 P 4.418845 1.636135 0.000000 14 O 5.058751 2.561469 1.470432 0.000000 15 O 4.873874 2.614693 1.624195 2.645480 0.000000 16 O 5.385231 2.588795 1.625685 2.658403 2.432124 17 H 2.065985 3.332225 4.385879 5.119805 4.136592 18 H 3.350333 5.459973 6.642042 7.484074 6.264154 19 H 3.834992 5.582219 6.878115 8.024897 6.653617 20 H 3.371891 3.970588 5.220946 6.479354 5.336753 21 H 1.992876 2.569661 4.150266 4.983548 4.956130 22 H 3.400056 2.081592 2.969956 4.319221 3.280781 23 H 2.857964 2.107854 2.922711 4.163258 2.616474 24 H 2.494621 4.294904 5.375944 5.544399 5.553246 25 H 3.786700 6.424523 7.917301 8.756759 7.948932 26 H 3.237149 6.067170 7.530496 8.127474 7.649279 27 H 4.166081 5.147038 6.020994 7.187132 5.291842 28 H 2.570621 4.807867 6.418817 7.256155 6.885088 29 H 4.596989 2.819360 2.180401 2.925071 0.970495 30 H 5.473581 2.764943 2.168064 2.925381 3.315816 16 17 18 19 20 16 O 0.000000 17 H 5.537007 0.000000 18 H 7.580781 2.386807 0.000000 19 H 7.292995 3.787220 2.595565 0.000000 20 H 5.248569 3.957965 4.266138 2.516213 0.000000 21 H 4.548191 3.650159 4.838296 4.223484 2.577236 22 H 2.890126 3.776543 5.254607 4.479166 2.371136 23 H 3.586120 2.293238 4.039386 4.073848 2.949615 24 H 6.778380 2.280730 3.484728 5.330873 5.634319 25 H 8.645095 4.192695 2.549326 2.437673 4.250019 26 H 8.521191 3.636417 2.470541 3.618460 5.003720 27 H 6.586785 2.946861 2.360065 2.346395 3.418071 28 H 6.914462 4.059065 3.872254 2.932967 2.830260 29 H 3.321475 3.550395 5.704205 6.448180 5.477143 30 H 0.971623 5.966706 7.970840 7.535800 5.332526 21 22 23 24 25 21 H 0.000000 22 H 2.433949 0.000000 23 H 3.066944 1.765399 0.000000 24 H 4.418523 5.430771 4.253374 0.000000 25 H 4.738172 5.976824 5.432848 4.640395 0.000000 26 H 4.718570 6.177450 5.390791 3.316856 1.665437 27 H 4.940910 4.266771 3.143932 5.025243 4.089719 28 H 2.515488 4.324181 4.459158 4.591248 2.581295 29 H 5.070702 3.684123 2.555087 4.894516 7.577136 30 H 4.363010 3.077521 4.093544 7.036716 8.776299 26 27 28 29 30 26 H 0.000000 27 H 4.599293 0.000000 28 H 3.038186 4.642492 0.000000 29 H 7.153064 4.935542 6.774852 0.000000 30 H 8.663351 7.113069 6.820377 4.140657 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601566 1.310578 0.234053 2 6 0 2.835101 0.503470 0.664268 3 6 0 2.409079 -0.973449 0.869188 4 6 0 1.688157 -1.511927 -0.386771 5 6 0 0.564434 -0.557552 -0.850620 6 6 0 -0.727503 -0.726375 -0.042710 7 8 0 2.016673 2.612748 -0.043631 8 7 0 3.853598 0.620754 -0.360080 9 8 0 1.502437 -1.088304 1.965717 10 8 0 2.653463 -1.718396 -1.403766 11 8 0 1.032269 0.786821 -0.953428 12 8 0 -1.742945 0.093895 -0.673051 13 15 0 -3.252215 0.193617 -0.049275 14 8 0 -3.986868 1.328356 -0.627913 15 8 0 -3.091245 0.153047 1.566414 16 8 0 -3.879307 -1.296444 -0.220528 17 1 0 0.852395 1.286721 1.043078 18 1 0 3.126797 0.906072 1.658748 19 1 0 3.302844 -1.600696 1.009076 20 1 0 1.234217 -2.475545 -0.125276 21 1 0 0.326800 -0.826857 -1.886119 22 1 0 -1.031962 -1.778190 -0.104872 23 1 0 -0.612962 -0.477001 1.012258 24 1 0 1.229726 3.158213 -0.204667 25 1 0 4.662422 0.035829 -0.180707 26 1 0 4.135425 1.584717 -0.491993 27 1 0 1.968001 -0.820994 2.774247 28 1 0 2.840241 -0.840120 -1.785530 29 1 0 -2.572431 0.903662 1.896972 30 1 0 -3.914301 -1.547593 -1.158478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8911843 0.2505931 0.2345354 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1450.3445186466 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98335616 A.U. after 14 cycles Convg = 0.7317D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012319018 RMS 0.001751195 Step number 21 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 7.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -21.22846 -0.00660 0.00073 0.00293 0.00463 Eigenvalues --- 0.00534 0.00947 0.01283 0.01335 0.01392 Eigenvalues --- 0.02584 0.03326 0.03646 0.03896 0.04665 Eigenvalues --- 0.04818 0.04915 0.05022 0.05192 0.05329 Eigenvalues --- 0.05451 0.05570 0.05866 0.05934 0.06281 Eigenvalues --- 0.06461 0.06919 0.07144 0.07631 0.09144 Eigenvalues --- 0.09502 0.10625 0.10845 0.11793 0.14000 Eigenvalues --- 0.14023 0.14295 0.14427 0.15323 0.15896 Eigenvalues --- 0.16021 0.16137 0.16176 0.16286 0.16775 Eigenvalues --- 0.16981 0.17389 0.18343 0.18919 0.19775 Eigenvalues --- 0.21095 0.21388 0.22134 0.23407 0.25664 Eigenvalues --- 0.26621 0.27299 0.27989 0.28910 0.33012 Eigenvalues --- 0.34219 0.34344 0.34362 0.34415 0.34467 Eigenvalues --- 0.34545 0.34980 0.37002 0.37697 0.38742 Eigenvalues --- 0.41079 0.41439 0.42900 0.44032 0.44337 Eigenvalues --- 0.51200 0.51386 0.51626 0.56211 0.62958 Eigenvalues --- 0.77277 0.77554 0.98486 0.994111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 21.228461 Eigenvector: 1 R1 0.00345 R2 -0.00916 R3 -0.05266 R4 0.00640 R5 -0.01804 R6 -0.07378 R7 0.03052 R8 -0.02606 R9 0.01133 R10 0.01774 R11 -0.02705 R12 0.10347 R13 0.03153 R14 0.08995 R15 -0.07618 R16 0.02334 R17 0.06476 R18 -0.00350 R19 0.01717 R20 0.04947 R21 -0.04287 R22 -0.08572 R23 0.01834 R24 0.02210 R25 0.51906 R26 -0.11873 R27 0.26119 R28 0.25663 R29 0.00822 R30 0.00240 A1 0.03042 A2 0.01323 A3 0.00086 A4 -0.08025 A5 0.02432 A6 0.01113 A7 -0.00700 A8 0.01143 A9 -0.03216 A10 0.01560 A11 -0.02162 A12 0.02957 A13 -0.04271 A14 0.00032 A15 0.01944 A16 0.00020 A17 -0.02851 A18 0.04862 A19 -0.01124 A20 -0.06430 A21 -0.04203 A22 0.03085 A23 -0.01686 A24 0.10498 A25 -0.14910 A26 0.05655 A27 0.01932 A28 0.09855 A29 0.03400 A30 -0.05621 A31 0.04342 A32 -0.04131 A33 -0.06872 A34 -0.04846 A35 0.07769 A36 0.03248 A37 0.01709 A38 0.07462 A39 0.07171 A40 -0.00903 A41 -0.01340 A42 0.10354 A43 -0.05235 A44 -0.19464 A45 0.02597 A46 -0.01642 A47 -0.11096 A48 -0.09552 A49 -0.01012 A50 0.21529 A51 0.02451 A52 -0.03141 D1 0.00943 D2 0.03101 D3 0.05367 D4 -0.06199 D5 -0.04042 D6 -0.01775 D7 -0.03903 D8 -0.01746 D9 0.00521 D10 0.03800 D11 0.05010 D12 0.07328 D13 -0.00278 D14 -0.00718 D15 -0.01980 D16 0.03370 D17 0.06058 D18 -0.01478 D19 0.01460 D20 0.04147 D21 -0.03388 D22 -0.01801 D23 0.00887 D24 -0.06648 D25 0.05813 D26 -0.04409 D27 0.06641 D28 -0.03581 D29 0.07214 D30 -0.03008 D31 -0.00729 D32 -0.02043 D33 0.04624 D34 -0.03208 D35 -0.04522 D36 0.02145 D37 0.00976 D38 -0.00338 D39 0.06329 D40 -0.03715 D41 0.01472 D42 0.02229 D43 -0.03323 D44 0.02378 D45 -0.00430 D46 0.03576 D47 0.09276 D48 0.06468 D49 -0.10200 D50 -0.04499 D51 -0.07307 D52 -0.19451 D53 -0.23307 D54 -0.16639 D55 0.07450 D56 0.01906 D57 -0.01051 D58 0.04266 D59 -0.01278 D60 -0.04235 D61 0.03703 D62 -0.01842 D63 -0.04799 D64 0.00906 D65 -0.06219 D66 -0.00808 D67 -0.05087 D68 -0.00029 D69 -0.05648 D70 -0.09007 D71 0.02587 D72 -0.16450 D73 -0.06072 D74 -0.01195 D75 -0.10674 D76 0.08446 D77 0.01929 D78 0.05603 Eigenvalue 2 out of range, new value = 0.006596 Eigenvector: 1 R1 0.00943 R2 0.01576 R3 0.02359 R4 -0.00672 R5 -0.01957 R6 -0.00015 R7 0.00504 R8 0.00725 R9 -0.00174 R10 -0.00008 R11 -0.00509 R12 -0.01790 R13 -0.00377 R14 0.02386 R15 -0.01274 R16 0.00622 R17 -0.00766 R18 -0.00327 R19 0.00307 R20 0.00152 R21 -0.00086 R22 -0.00277 R23 0.00035 R24 -0.01744 R25 0.01683 R26 0.00607 R27 0.00659 R28 -0.00812 R29 0.00942 R30 0.00680 A1 0.00327 A2 0.00118 A3 0.02220 A4 -0.00213 A5 -0.01010 A6 -0.01476 A7 -0.00407 A8 0.01336 A9 -0.00301 A10 -0.00339 A11 -0.00684 A12 0.00339 A13 -0.02558 A14 0.01285 A15 0.00058 A16 0.01667 A17 -0.01078 A18 0.00493 A19 -0.00932 A20 -0.02780 A21 0.01567 A22 0.02654 A23 -0.00148 A24 -0.00354 A25 -0.03291 A26 0.02360 A27 0.01732 A28 0.00667 A29 -0.01074 A30 -0.00174 A31 0.01436 A32 -0.00093 A33 -0.04001 A34 -0.01611 A35 0.02734 A36 0.01458 A37 -0.01994 A38 0.00688 A39 0.01499 A40 0.01694 A41 -0.00132 A42 0.00516 A43 0.01694 A44 -0.08568 A45 -0.01341 A46 0.01303 A47 0.01770 A48 -0.01144 A49 -0.00652 A50 0.00718 A51 -0.12381 A52 -0.09939 D1 -0.01532 D2 -0.01389 D3 -0.00404 D4 -0.01524 D5 -0.01381 D6 -0.00396 D7 -0.01819 D8 -0.01676 D9 -0.00691 D10 -0.14913 D11 -0.15114 D12 -0.12574 D13 -0.07260 D14 -0.06926 D15 -0.09133 D16 0.07736 D17 0.06475 D18 0.04931 D19 0.06554 D20 0.05293 D21 0.03749 D22 0.06842 D23 0.05581 D24 0.04038 D25 0.16591 D26 0.12620 D27 0.16739 D28 0.12767 D29 0.15813 D30 0.11842 D31 -0.06143 D32 -0.05339 D33 -0.06401 D34 -0.05042 D35 -0.04239 D36 -0.05301 D37 -0.04168 D38 -0.03365 D39 -0.04426 D40 0.02172 D41 0.03491 D42 0.03515 D43 -0.00515 D44 -0.00372 D45 0.01529 D46 0.01849 D47 0.01992 D48 0.03892 D49 0.00764 D50 0.00907 D51 0.02807 D52 0.11268 D53 0.09910 D54 0.11142 D55 -0.03037 D56 -0.04217 D57 -0.04916 D58 -0.03955 D59 -0.05135 D60 -0.05834 D61 -0.03414 D62 -0.04594 D63 -0.05292 D64 0.07288 D65 0.05398 D66 0.04322 D67 0.36377 D68 0.36553 D69 0.34128 D70 0.04814 D71 0.06248 D72 0.04374 D73 -0.24131 D74 -0.22596 D75 -0.21695 D76 0.16661 D77 0.15903 D78 0.14651 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.32690 -0.25656 -0.51348 0.21481 0.18684 DIIS coeff's: 0.04149 Cosine: 0.965 > 0.620 Length: 1.257 GDIIS step was calculated using 6 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.15056555 RMS(Int)= 0.01527564 Iteration 2 RMS(Cart)= 0.05064383 RMS(Int)= 0.00095405 Iteration 3 RMS(Cart)= 0.00185369 RMS(Int)= 0.00004409 Iteration 4 RMS(Cart)= 0.00000162 RMS(Int)= 0.00004408 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004408 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90189 0.00037 0.00068 -0.00131 -0.00063 2.90127 R2 2.63552 0.00105 0.00039 -0.00078 -0.00039 2.63513 R3 2.67817 0.00246 -0.00022 -0.00261 -0.00283 2.67534 R4 2.08415 -0.00095 -0.00076 -0.00126 -0.00202 2.08212 R5 2.93046 -0.00036 -0.00092 0.00020 -0.00073 2.92974 R6 2.73872 0.00222 0.00153 0.00530 0.00682 2.74554 R7 2.10105 -0.00106 0.00013 -0.00231 -0.00218 2.09887 R8 2.91969 0.00131 0.00028 0.00141 0.00169 2.92138 R9 2.69746 -0.00026 0.00122 0.00215 0.00337 2.70083 R10 2.08026 -0.00063 -0.00009 -0.00077 -0.00086 2.07940 R11 2.92068 0.00082 -0.00006 0.00282 0.00275 2.92343 R12 2.67830 -0.00300 -0.00323 0.00006 -0.00317 2.67512 R13 2.07268 -0.00075 0.00068 0.00024 0.00092 2.07359 R14 2.89709 -0.00110 0.00052 -0.00287 -0.00235 2.89474 R15 2.69694 -0.00050 -0.00127 -0.00067 -0.00193 2.69500 R16 2.07117 -0.00033 0.00052 -0.00110 -0.00058 2.07059 R17 2.73932 -0.00278 -0.00102 -0.00049 -0.00151 2.73781 R18 2.07257 0.00006 0.00029 0.00115 0.00144 2.07401 R19 2.05994 0.00009 0.00077 0.00101 0.00178 2.06173 R20 1.83484 -0.00085 0.00007 -0.00026 -0.00019 1.83465 R21 1.91647 0.00095 0.00079 0.00123 0.00202 1.91849 R22 1.91418 0.00180 0.00085 0.00156 0.00241 1.91659 R23 1.83403 -0.00026 -0.00012 0.00005 -0.00007 1.83396 R24 1.84381 0.00002 -0.00024 0.00617 0.00593 1.84975 R25 3.09185 -0.01232 -0.00157 -0.00076 -0.00233 3.08952 R26 2.77871 0.00291 0.00149 -0.00096 0.00053 2.77924 R27 3.06928 -0.00558 -0.00180 -0.00096 -0.00276 3.06652 R28 3.07210 -0.00654 -0.00103 0.00372 0.00269 3.07479 R29 1.83397 -0.00031 0.00181 -0.00114 0.00067 1.83464 R30 1.83610 -0.00052 0.00165 -0.00072 0.00093 1.83703 A1 1.88329 -0.00031 0.00174 -0.00113 0.00061 1.88390 A2 1.94247 -0.00047 -0.00067 -0.00351 -0.00418 1.93830 A3 1.90581 0.00024 -0.00030 0.00129 0.00098 1.90679 A4 1.87317 0.00145 0.00097 -0.00177 -0.00079 1.87238 A5 1.94812 -0.00080 -0.00192 0.00120 -0.00072 1.94741 A6 1.91111 -0.00013 0.00016 0.00375 0.00392 1.91502 A7 1.89327 0.00024 -0.00145 -0.00071 -0.00220 1.89107 A8 1.90072 0.00029 0.00054 -0.00203 -0.00149 1.89923 A9 1.84524 0.00059 0.00226 0.00396 0.00621 1.85145 A10 1.94286 -0.00086 -0.00066 -0.00343 -0.00408 1.93878 A11 1.87418 0.00073 0.00073 0.00632 0.00704 1.88122 A12 2.00261 -0.00088 -0.00134 -0.00361 -0.00494 1.99767 A13 1.93125 0.00057 0.00068 -0.00263 -0.00195 1.92930 A14 1.93118 -0.00013 -0.00054 -0.00118 -0.00172 1.92946 A15 1.91391 -0.00014 0.00105 0.00181 0.00287 1.91677 A16 1.87554 0.00068 -0.00085 0.00624 0.00540 1.88094 A17 1.85829 0.00046 0.00133 0.00036 0.00169 1.85999 A18 1.95220 -0.00140 -0.00164 -0.00454 -0.00618 1.94602 A19 1.94766 0.00034 -0.00047 0.00135 0.00087 1.94854 A20 1.89260 0.00090 -0.00199 0.00146 -0.00052 1.89208 A21 1.88127 0.00097 0.00060 -0.00076 -0.00017 1.88110 A22 1.94959 -0.00038 0.00164 -0.00443 -0.00280 1.94680 A23 1.88930 0.00040 0.00123 0.00302 0.00426 1.89357 A24 1.90178 -0.00227 -0.00107 -0.00058 -0.00165 1.90013 A25 1.96768 0.00223 -0.00200 0.00065 -0.00136 1.96632 A26 1.94438 -0.00076 0.00246 -0.00068 0.00182 1.94620 A27 1.86446 -0.00007 0.00215 -0.00168 0.00049 1.86495 A28 2.00198 -0.00202 -0.00054 -0.00280 -0.00335 1.99863 A29 1.86306 -0.00036 -0.00129 0.00367 0.00236 1.86541 A30 1.80747 0.00102 -0.00070 0.00120 0.00055 1.80803 A31 1.87429 0.00046 -0.00068 0.00266 0.00198 1.87626 A32 1.88565 0.00061 0.00008 -0.00271 -0.00266 1.88299 A33 1.97825 -0.00022 0.00025 -0.00350 -0.00326 1.97499 A34 1.90030 0.00084 0.00295 0.00988 0.01283 1.91313 A35 1.94442 -0.00161 -0.00026 -0.00499 -0.00526 1.93916 A36 1.87907 0.00004 -0.00214 -0.00068 -0.00284 1.87623 A37 1.89264 -0.00135 -0.00166 -0.00067 -0.00234 1.89030 A38 1.97012 -0.00211 -0.00359 -0.00559 -0.00939 1.96073 A39 1.94398 -0.00135 -0.00471 -0.00637 -0.01129 1.93269 A40 1.92838 0.00020 -0.00399 -0.00661 -0.01097 1.91741 A41 1.88926 0.00009 -0.00120 -0.00153 -0.00273 1.88654 A42 1.85460 -0.00233 -0.00263 -0.00596 -0.00859 1.84601 A43 2.00363 0.00131 0.00240 -0.00063 0.00178 2.00541 A44 2.11168 0.00088 0.00202 0.00221 0.00423 2.11591 A45 1.93680 0.00057 0.00497 0.00467 0.00963 1.94643 A46 1.86117 0.00016 -0.00188 -0.00166 -0.00348 1.85768 A47 1.83361 0.00150 -0.00477 -0.00859 -0.01336 1.82025 A48 2.04907 0.00087 -0.00364 -0.00029 -0.00395 2.04512 A49 2.06366 -0.00071 -0.00350 -0.00114 -0.00465 2.05900 A50 1.69121 -0.00252 0.00869 0.00591 0.01459 1.70580 A51 1.95248 -0.00279 -0.00556 0.01608 0.01052 1.96300 A52 1.93104 -0.00140 -0.00589 0.00826 0.00236 1.93341 D1 -3.06523 -0.00008 -0.00407 -0.00547 -0.00954 -3.07477 D2 -0.94809 -0.00080 -0.00541 -0.01129 -0.01669 -0.96479 D3 1.21227 -0.00133 -0.00536 -0.01439 -0.01975 1.19252 D4 -1.01440 0.00123 -0.00219 -0.01030 -0.01249 -1.02689 D5 1.10274 0.00051 -0.00354 -0.01611 -0.01965 1.08309 D6 -3.02009 -0.00002 -0.00348 -0.01922 -0.02270 -3.04279 D7 1.09743 0.00094 -0.00262 -0.00700 -0.00962 1.08781 D8 -3.06861 0.00022 -0.00396 -0.01282 -0.01678 -3.08539 D9 -0.90825 -0.00031 -0.00391 -0.01592 -0.01983 -0.92808 D10 -3.01547 -0.00137 -0.01183 0.01237 0.00054 -3.01493 D11 1.17265 -0.00145 -0.01252 0.01813 0.00559 1.17824 D12 -0.92143 -0.00175 -0.01225 0.01395 0.00171 -0.91972 D13 1.07241 -0.00037 -0.00278 0.00825 0.00545 1.07786 D14 3.12936 -0.00013 -0.00046 0.00384 0.00338 3.13275 D15 -1.03632 -0.00029 -0.00207 0.00640 0.00431 -1.03200 D16 0.92919 -0.00038 0.00413 0.00433 0.00847 0.93766 D17 -1.14763 -0.00152 0.00509 -0.00101 0.00409 -1.14354 D18 2.97397 0.00044 0.00680 0.00430 0.01112 2.98509 D19 -1.16181 -0.00038 0.00479 0.00938 0.01416 -1.14765 D20 3.04455 -0.00151 0.00575 0.00404 0.00979 3.05434 D21 0.88297 0.00044 0.00747 0.00935 0.01681 0.89978 D22 2.91589 0.00079 0.00641 0.01176 0.01818 2.93407 D23 0.83907 -0.00034 0.00737 0.00642 0.01380 0.85287 D24 -1.32251 0.00161 0.00908 0.01173 0.02082 -1.30169 D25 -3.04277 -0.00154 -0.01910 -0.05010 -0.06911 -3.11188 D26 1.05920 0.00088 -0.00701 -0.03194 -0.03904 1.02017 D27 -0.95619 -0.00159 -0.02094 -0.05440 -0.07526 -1.03145 D28 -3.13740 0.00084 -0.00885 -0.03623 -0.04519 3.10060 D29 1.17668 -0.00195 -0.02149 -0.05141 -0.07280 1.10387 D30 -1.00454 0.00048 -0.00940 -0.03324 -0.04273 -1.04727 D31 -0.87484 0.00026 0.00042 0.00299 0.00343 -0.87142 D32 1.27974 0.00063 0.00079 -0.00069 0.00011 1.27985 D33 -2.94707 -0.00104 -0.00119 -0.00101 -0.00220 -2.94927 D34 1.23534 0.00087 -0.00037 0.00391 0.00355 1.23890 D35 -2.89326 0.00124 0.00000 0.00023 0.00024 -2.89302 D36 -0.83688 -0.00043 -0.00198 -0.00009 -0.00208 -0.83896 D37 -2.95356 -0.00016 -0.00201 0.00205 0.00005 -2.95351 D38 -0.79898 0.00021 -0.00164 -0.00164 -0.00327 -0.80224 D39 1.25740 -0.00146 -0.00363 -0.00196 -0.00558 1.25182 D40 -1.11094 0.00075 -0.00453 -0.02617 -0.03071 -1.14164 D41 3.06202 -0.00030 -0.00451 -0.02617 -0.03069 3.03133 D42 1.02849 -0.00051 -0.00472 -0.02788 -0.03258 0.99591 D43 -1.40793 0.00079 -0.00596 -0.00074 -0.00670 -1.41463 D44 0.87182 -0.00075 -0.00630 -0.00467 -0.01094 0.86088 D45 2.83420 0.00004 -0.00459 -0.00451 -0.00913 2.82507 D46 2.75335 -0.00034 -0.00423 -0.00044 -0.00467 2.74868 D47 -1.25008 -0.00188 -0.00458 -0.00437 -0.00891 -1.25900 D48 0.71230 -0.00109 -0.00286 -0.00421 -0.00710 0.70520 D49 0.65950 0.00244 -0.00472 0.00102 -0.00369 0.65581 D50 2.93925 0.00089 -0.00506 -0.00291 -0.00793 2.93131 D51 -1.38156 0.00168 -0.00335 -0.00275 -0.00612 -1.38768 D52 -1.37907 0.00407 -0.00043 0.08262 0.08219 -1.29688 D53 0.77435 0.00487 -0.00135 0.08242 0.08109 0.85544 D54 2.86085 0.00366 0.00054 0.08304 0.08358 2.94443 D55 -3.02090 -0.00188 -0.03296 -0.05509 -0.08806 -3.10896 D56 -0.97369 -0.00034 -0.02981 -0.04351 -0.07333 -1.04703 D57 1.10704 -0.00001 -0.03230 -0.04835 -0.08065 1.02639 D58 1.01199 -0.00102 -0.03420 -0.05218 -0.08636 0.92563 D59 3.05919 0.00052 -0.03105 -0.04059 -0.07163 2.98756 D60 -1.14326 0.00085 -0.03354 -0.04543 -0.07895 -1.22221 D61 -0.97901 -0.00096 -0.03225 -0.05449 -0.08674 -1.06575 D62 1.06820 0.00058 -0.02909 -0.04291 -0.07202 0.99618 D63 -3.13425 0.00091 -0.03158 -0.04775 -0.07933 3.06960 D64 -0.98338 0.00034 0.00650 -0.00064 0.00583 -0.97755 D65 1.27848 0.00100 0.00543 -0.00284 0.00261 1.28109 D66 -2.98142 0.00021 0.00317 0.00097 0.00415 -2.97728 D67 -3.11086 0.00030 -0.04101 -0.21620 -0.25719 2.91514 D68 1.13471 -0.00110 -0.04228 -0.21961 -0.26192 0.87280 D69 -0.93502 -0.00071 -0.04134 -0.22200 -0.26333 -1.19836 D70 2.88130 0.00158 -0.00369 -0.04912 -0.05278 2.82852 D71 0.63030 -0.00005 -0.00107 -0.05078 -0.05185 0.57844 D72 -1.15231 0.00212 -0.00823 -0.05358 -0.06184 -1.21414 D73 1.07530 0.00230 0.00343 -0.03733 -0.03392 1.04137 D74 -1.10889 0.00076 0.00093 -0.04199 -0.04102 -1.14991 D75 2.96054 0.00304 0.00094 -0.04478 -0.04385 2.91669 D76 -1.05953 -0.00206 0.00957 0.08992 0.09941 -0.96012 D77 1.11191 -0.00054 0.00974 0.08817 0.09794 1.20984 D78 -2.96791 -0.00174 0.00974 0.09165 0.10144 -2.86647 Item Value Threshold Converged? Maximum Force 0.012319 0.002500 NO RMS Force 0.001751 0.001667 NO Maximum Displacement 1.098197 0.010000 NO RMS Displacement 0.192869 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535284 0.000000 3 C 2.501882 1.550350 0.000000 4 C 2.891238 2.544673 1.545926 0.000000 5 C 2.395498 2.926727 2.558760 1.547012 0.000000 6 C 3.103682 3.836626 3.280409 2.562395 1.531831 7 O 1.394450 2.370738 3.719901 4.154031 3.577395 8 N 2.430424 1.452879 2.476895 3.026893 3.509904 9 O 2.954055 2.449862 1.429217 2.404412 3.026701 10 O 3.603343 3.037941 2.403333 1.415615 2.450620 11 O 1.415731 2.433769 2.882700 2.458648 1.426134 12 O 3.593552 4.728625 4.526362 3.802894 2.404232 13 P 5.066278 6.206396 5.897872 5.226287 3.958651 14 O 5.672026 7.006253 6.965584 6.366268 4.958361 15 O 5.361578 6.294617 5.801795 5.422367 4.478775 16 O 6.095512 7.042082 6.455606 5.496996 4.410334 17 H 1.101813 2.164842 2.742574 3.247648 2.659884 18 H 2.129629 1.110676 2.165447 3.482143 3.880972 19 H 3.459486 2.184362 1.100371 2.137972 3.473620 20 H 3.820225 3.472446 2.151721 1.097299 2.161992 21 H 3.267849 3.810579 3.457886 2.139329 1.095708 22 H 4.088696 4.593032 3.720992 2.777324 2.140983 23 H 2.980895 3.608932 3.038663 2.845860 2.202579 24 H 1.933262 3.220692 4.424794 4.696224 3.826493 25 H 3.342039 2.064681 2.705972 3.391824 4.214412 26 H 2.625306 2.045214 3.368898 3.921778 4.133137 27 H 3.349555 2.649262 1.961102 3.250928 3.913941 28 H 3.181039 2.735157 2.645646 1.927491 2.498182 29 H 4.946557 5.891113 5.536711 5.406992 4.506094 30 H 6.173401 7.132728 6.601304 5.480582 4.335377 6 7 8 9 10 6 C 0.000000 7 O 4.315981 0.000000 8 N 4.773469 2.737600 0.000000 9 O 3.038806 4.234009 3.724544 0.000000 10 O 3.772351 4.591981 2.811605 3.619549 0.000000 11 O 2.488602 2.263088 2.871763 3.502328 3.021419 12 O 1.448784 4.475450 5.570962 4.315371 4.823318 13 P 2.688533 5.881964 7.156493 5.402027 6.317205 14 O 3.897573 6.188140 7.893538 6.525412 7.375072 15 O 2.970511 6.317711 7.466974 4.944330 6.709256 16 O 3.229355 7.049296 7.878950 6.039121 6.459079 17 H 2.780234 2.070888 3.381331 2.616924 4.271176 18 H 4.536842 2.648978 2.163488 2.601100 4.055573 19 H 4.259549 4.531855 2.673543 2.099089 2.503642 20 H 2.631725 5.149858 4.051725 2.532364 2.052509 21 H 2.126460 4.249382 4.078549 4.047843 2.533066 22 H 1.097521 5.350079 5.460047 3.428942 3.917476 23 H 1.091019 4.231672 4.797610 2.371182 4.213378 24 H 4.341994 0.970856 3.660629 4.764175 5.227350 25 H 5.465212 3.686890 1.015222 3.997755 2.973555 26 H 5.364076 2.378499 1.014216 4.482961 3.705171 27 H 3.927441 4.453316 3.943568 0.970491 4.324681 28 H 3.988906 3.939778 2.190444 3.958847 0.978843 29 H 3.072880 5.832815 7.147719 4.584920 6.744618 30 H 3.438075 7.065863 7.808598 6.390312 6.263328 11 12 13 14 15 11 O 0.000000 12 O 2.826007 0.000000 13 P 4.443486 1.634901 0.000000 14 O 5.094065 2.569068 1.470712 0.000000 15 O 5.086477 2.609137 1.622733 2.641275 0.000000 16 O 5.248753 2.575626 1.627110 2.656187 2.447756 17 H 2.066666 3.241851 4.501866 5.126621 4.553400 18 H 3.349729 5.402975 6.758285 7.504796 6.648930 19 H 3.836206 5.560819 6.912525 8.028905 6.758019 20 H 3.374988 3.997915 5.193090 6.486799 5.214835 21 H 1.992212 2.613616 4.090217 5.030022 4.899370 22 H 3.392324 2.090706 2.875278 4.267044 3.024158 23 H 2.883843 2.104202 3.031080 4.195703 2.773057 24 H 2.493535 4.189049 5.464140 5.564420 6.009203 25 H 3.794359 6.400643 7.968795 8.790639 8.181410 26 H 3.184346 5.963288 7.541631 8.113176 7.933689 27 H 4.180419 5.119776 6.142202 7.193178 5.551472 28 H 2.585232 4.840178 6.425926 7.328788 6.953866 29 H 4.918099 2.806578 2.186355 2.943235 0.970849 30 H 5.146395 2.707014 2.171318 2.960461 3.319987 16 17 18 19 20 16 O 0.000000 17 H 5.666110 0.000000 18 H 7.718792 2.399484 0.000000 19 H 7.349297 3.779806 2.593853 0.000000 20 H 5.210437 3.952338 4.272801 2.515958 0.000000 21 H 4.250724 3.652013 4.839601 4.225180 2.584841 22 H 2.845712 3.801015 5.316840 4.536132 2.415672 23 H 3.810172 2.335709 4.069250 4.035865 2.888968 24 H 6.742140 2.276848 3.482083 5.330521 5.632745 25 H 8.602045 4.191029 2.516541 2.471761 4.285673 26 H 8.392006 3.620160 2.474697 3.631700 4.981390 27 H 6.878013 2.960310 2.386183 2.329243 3.417481 28 H 6.732519 4.039751 3.803877 2.877472 2.833932 29 H 3.334812 4.019998 6.108246 6.516017 5.317707 30 H 0.972113 5.907774 7.912099 7.473450 5.261228 21 22 23 24 25 21 H 0.000000 22 H 2.404830 0.000000 23 H 3.065578 1.764941 0.000000 24 H 4.416568 5.420923 4.299212 0.000000 25 H 4.755435 6.034025 5.441695 4.633235 0.000000 26 H 4.657931 6.159211 5.380423 3.294406 1.660993 27 H 4.956783 4.357566 3.142635 5.034617 4.096271 28 H 2.560841 4.353281 4.445697 4.590659 2.536102 29 H 5.104018 3.388624 2.582782 5.518461 7.868962 30 H 3.942079 3.068359 4.229111 6.760005 8.542640 26 27 28 29 30 26 H 0.000000 27 H 4.618018 0.000000 28 H 2.944268 4.597746 0.000000 29 H 7.554909 5.067614 6.923815 0.000000 30 H 8.299902 7.280691 6.487720 4.137923 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658994 1.313157 0.260781 2 6 0 2.889744 0.472016 0.627975 3 6 0 2.432411 -0.993394 0.844783 4 6 0 1.648936 -1.504821 -0.385867 5 6 0 0.537041 -0.514739 -0.806192 6 6 0 -0.730393 -0.655605 0.042499 7 8 0 2.092000 2.609078 -0.017759 8 7 0 3.858447 0.563004 -0.451001 9 8 0 1.570014 -1.086968 1.980642 10 8 0 2.568087 -1.731612 -1.438337 11 8 0 1.034969 0.817655 -0.909417 12 8 0 -1.705521 0.284683 -0.471270 13 15 0 -3.276417 0.205427 -0.025280 14 8 0 -3.982239 1.463926 -0.309867 15 8 0 -3.292049 -0.322511 1.509093 16 8 0 -3.826039 -1.154125 -0.730278 17 1 0 0.944128 1.296166 1.099036 18 1 0 3.249675 0.862920 1.603293 19 1 0 3.311400 -1.646794 0.950913 20 1 0 1.180452 -2.458585 -0.112150 21 1 0 0.260033 -0.766619 -1.835949 22 1 0 -1.105941 -1.679588 -0.079871 23 1 0 -0.553754 -0.495989 1.107226 24 1 0 1.310535 3.172601 -0.137400 25 1 0 4.685852 0.001619 -0.275146 26 1 0 4.124987 1.527924 -0.613851 27 1 0 2.087047 -0.863065 2.770830 28 1 0 2.818786 -0.844807 -1.768277 29 1 0 -2.808372 0.267516 2.109486 30 1 0 -3.661884 -1.136405 -1.688267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8938401 0.2477034 0.2320076 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1448.6796018430 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98430849 A.U. after 14 cycles Convg = 0.7750D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011219730 RMS 0.001773040 Step number 22 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 5.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -22.04313 -0.01946 0.00089 0.00263 0.00462 Eigenvalues --- 0.00519 0.00677 0.01011 0.01314 0.01393 Eigenvalues --- 0.02542 0.03071 0.03338 0.03934 0.04584 Eigenvalues --- 0.04817 0.04901 0.04923 0.05151 0.05268 Eigenvalues --- 0.05397 0.05586 0.05607 0.05938 0.06158 Eigenvalues --- 0.06351 0.06692 0.07094 0.07452 0.07950 Eigenvalues --- 0.09309 0.10281 0.10864 0.11779 0.12628 Eigenvalues --- 0.14024 0.14098 0.14294 0.14830 0.15920 Eigenvalues --- 0.15983 0.16024 0.16142 0.16314 0.16770 Eigenvalues --- 0.16988 0.17449 0.18498 0.19134 0.20654 Eigenvalues --- 0.21164 0.21533 0.22140 0.24279 0.25666 Eigenvalues --- 0.26405 0.27542 0.28024 0.28629 0.29792 Eigenvalues --- 0.34219 0.34322 0.34362 0.34414 0.34464 Eigenvalues --- 0.34620 0.34958 0.36164 0.37409 0.38392 Eigenvalues --- 0.40605 0.41436 0.43235 0.44052 0.44317 Eigenvalues --- 0.51220 0.51384 0.51595 0.56196 0.62403 Eigenvalues --- 0.77275 0.77934 0.98410 0.994741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.043127 Eigenvector: 1 R1 0.00417 R2 -0.00726 R3 -0.04958 R4 0.00472 R5 -0.01974 R6 -0.07229 R7 0.02961 R8 -0.02444 R9 0.01130 R10 0.01716 R11 -0.02636 R12 0.10197 R13 0.03119 R14 0.09157 R15 -0.08046 R16 0.02363 R17 0.06169 R18 -0.00354 R19 0.01802 R20 0.04978 R21 -0.04277 R22 -0.08566 R23 0.01859 R24 0.02288 R25 0.51554 R26 -0.11807 R27 0.26097 R28 0.25413 R29 0.00753 R30 0.00104 A1 0.03108 A2 0.01248 A3 0.00153 A4 -0.08065 A5 0.02371 A6 0.01147 A7 -0.00671 A8 0.01246 A9 -0.03206 A10 0.01459 A11 -0.02095 A12 0.02890 A13 -0.04368 A14 0.00041 A15 0.02009 A16 0.00172 A17 -0.02862 A18 0.04775 A19 -0.01110 A20 -0.06531 A21 -0.04156 A22 0.03150 A23 -0.01669 A24 0.10461 A25 -0.15075 A26 0.05738 A27 0.02014 A28 0.09840 A29 0.03474 A30 -0.05647 A31 0.04654 A32 -0.04187 A33 -0.07227 A34 -0.04892 A35 0.07780 A36 0.03346 A37 0.01489 A38 0.07507 A39 0.07371 A40 -0.00638 A41 -0.01369 A42 0.10343 A43 -0.05189 A44 -0.20162 A45 0.02772 A46 -0.01592 A47 -0.11205 A48 -0.09758 A49 -0.01202 A50 0.21908 A51 0.01934 A52 -0.03598 D1 0.00966 D2 0.03069 D3 0.05329 D4 -0.06227 D5 -0.04125 D6 -0.01865 D7 -0.03893 D8 -0.01791 D9 0.00469 D10 0.03604 D11 0.04880 D12 0.07225 D13 -0.00414 D14 -0.00801 D15 -0.02175 D16 0.03450 D17 0.06002 D18 -0.01452 D19 0.01469 D20 0.04021 D21 -0.03433 D22 -0.01698 D23 0.00855 D24 -0.06599 D25 0.05748 D26 -0.04297 D27 0.06594 D28 -0.03451 D29 0.07107 D30 -0.02938 D31 -0.00744 D32 -0.02026 D33 0.04580 D34 -0.03197 D35 -0.04479 D36 0.02127 D37 0.00958 D38 -0.00324 D39 0.06282 D40 -0.03706 D41 0.01508 D42 0.02213 D43 -0.03293 D44 0.02313 D45 -0.00429 D46 0.03666 D47 0.09272 D48 0.06530 D49 -0.10130 D50 -0.04524 D51 -0.07266 D52 -0.19396 D53 -0.23237 D54 -0.16566 D55 0.07386 D56 0.01896 D57 -0.01090 D58 0.04229 D59 -0.01261 D60 -0.04247 D61 0.03651 D62 -0.01839 D63 -0.04825 D64 0.01045 D65 -0.06274 D66 -0.00786 D67 -0.05075 D68 -0.00085 D69 -0.05920 D70 -0.09040 D71 0.02717 D72 -0.16672 D73 -0.05919 D74 -0.01175 D75 -0.10560 D76 0.08276 D77 0.01962 D78 0.05618 Eigenvalue 2 out of range, new value = 0.019460 Eigenvector: 1 R1 -0.01663 R2 -0.03133 R3 -0.04654 R4 0.02502 R5 0.04470 R6 -0.02271 R7 0.00160 R8 -0.02136 R9 -0.00602 R10 0.00528 R11 -0.00106 R12 0.03977 R13 0.00249 R14 -0.04230 R15 0.04747 R16 -0.01084 R17 0.02758 R18 0.00257 R19 -0.01315 R20 -0.00339 R21 -0.00433 R22 -0.00240 R23 -0.00095 R24 0.01420 R25 0.00378 R26 -0.01709 R27 -0.00162 R28 0.01743 R29 -0.01867 R30 -0.01263 A1 -0.00806 A2 0.00189 A3 -0.04752 A4 0.01239 A5 0.02930 A6 0.01323 A7 -0.00276 A8 -0.03175 A9 -0.00879 A10 0.03012 A11 -0.01081 A12 0.02135 A13 0.03864 A14 -0.02247 A15 -0.00518 A16 -0.05292 A17 0.02181 A18 0.02185 A19 0.00806 A20 0.06451 A21 -0.02582 A22 -0.04612 A23 -0.01069 A24 0.01038 A25 0.07700 A26 -0.05151 A27 -0.04689 A28 0.00948 A29 0.00426 A30 -0.00188 A31 -0.04722 A32 0.00256 A33 0.11880 A34 -0.00713 A35 -0.03318 A36 -0.03455 A37 0.06578 A38 0.02864 A39 0.00240 A40 0.00182 A41 0.01235 A42 -0.00364 A43 -0.03424 A44 0.16069 A45 -0.03336 A46 0.00269 A47 0.02239 A48 0.05439 A49 0.04730 A50 -0.10158 A51 0.22894 A52 0.19536 D1 0.01359 D2 0.02965 D3 0.03185 D4 0.02481 D5 0.04087 D6 0.04307 D7 0.01112 D8 0.02718 D9 0.02938 D10 0.29890 D11 0.29422 D12 0.25279 D13 0.12375 D14 0.12249 D15 0.17327 D16 -0.11226 D17 -0.05673 D18 -0.06555 D19 -0.08958 D20 -0.03405 D21 -0.04288 D22 -0.12941 D23 -0.07389 D24 -0.08271 D25 -0.11862 D26 -0.14343 D27 -0.12384 D28 -0.14865 D29 -0.09873 D30 -0.12354 D31 0.06224 D32 0.05408 D33 0.08693 D34 0.02458 D35 0.01641 D36 0.04927 D37 0.03416 D38 0.02599 D39 0.05884 D40 -0.02476 D41 -0.02534 D42 -0.03206 D43 0.00751 D44 0.04238 D45 -0.01106 D46 -0.04858 D47 -0.01371 D48 -0.06715 D49 -0.02623 D50 0.00864 D51 -0.04480 D52 -0.13247 D53 -0.10806 D54 -0.14310 D55 0.10333 D56 0.07105 D57 0.10146 D58 0.09708 D59 0.06480 D60 0.09521 D61 0.09158 D62 0.05930 D63 0.08971 D64 -0.13842 D65 -0.06847 D66 -0.05985 D67 -0.17495 D68 -0.14769 D69 -0.07995 D70 -0.01867 D71 -0.06711 D72 0.03496 D73 0.12023 D74 0.12299 D75 0.10905 D76 -0.12739 D77 -0.12125 D78 -0.10323 Cosine: 0.766 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.97696 -0.97696 Cosine: 0.983 > 0.970 Length: 1.037 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.17265984 RMS(Int)= 0.03174974 Iteration 2 RMS(Cart)= 0.11251388 RMS(Int)= 0.00538563 Iteration 3 RMS(Cart)= 0.00939845 RMS(Int)= 0.00014651 Iteration 4 RMS(Cart)= 0.00003093 RMS(Int)= 0.00014541 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014541 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90127 0.00010 -0.00061 0.00379 0.00312 2.90438 R2 2.63513 0.00150 -0.00038 0.01217 0.01179 2.64691 R3 2.67534 0.00324 -0.00276 0.01868 0.01591 2.69125 R4 2.08212 -0.00071 -0.00197 -0.00942 -0.01139 2.07073 R5 2.92974 -0.00041 -0.00071 -0.01412 -0.01485 2.91489 R6 2.74554 0.00228 0.00666 0.01202 0.01869 2.76423 R7 2.09887 -0.00107 -0.00213 -0.00271 -0.00484 2.09403 R8 2.92138 0.00114 0.00165 0.00674 0.00841 2.92979 R9 2.70083 -0.00052 0.00329 0.00224 0.00553 2.70636 R10 2.07940 -0.00053 -0.00084 -0.00212 -0.00297 2.07643 R11 2.92343 0.00070 0.00269 0.00136 0.00411 2.92754 R12 2.67512 -0.00211 -0.00310 -0.01121 -0.01431 2.66082 R13 2.07359 -0.00100 0.00090 -0.00109 -0.00020 2.07340 R14 2.89474 -0.00016 -0.00230 0.01808 0.01578 2.91052 R15 2.69500 -0.00026 -0.00189 -0.01763 -0.01950 2.67551 R16 2.07059 -0.00024 -0.00057 0.00353 0.00296 2.07355 R17 2.73781 -0.00321 -0.00148 -0.01062 -0.01210 2.72571 R18 2.07401 -0.00035 0.00141 -0.00231 -0.00090 2.07312 R19 2.06173 0.00013 0.00174 0.00572 0.00747 2.06919 R20 1.83465 -0.00064 -0.00018 0.00159 0.00141 1.83606 R21 1.91849 0.00069 0.00197 0.00151 0.00348 1.92197 R22 1.91659 0.00150 0.00235 0.00128 0.00363 1.92022 R23 1.83396 -0.00026 -0.00007 0.00014 0.00008 1.83404 R24 1.84975 -0.00104 0.00580 -0.00439 0.00141 1.85115 R25 3.08952 -0.01122 -0.00228 -0.00647 -0.00874 3.08077 R26 2.77924 0.00241 0.00052 0.00529 0.00580 2.78505 R27 3.06652 -0.00531 -0.00270 0.00231 -0.00038 3.06614 R28 3.07479 -0.00744 0.00263 -0.00309 -0.00046 3.07433 R29 1.83464 -0.00093 0.00065 0.00452 0.00518 1.83982 R30 1.83703 -0.00123 0.00090 0.00236 0.00327 1.84030 A1 1.88390 -0.00043 0.00060 0.00221 0.00287 1.88677 A2 1.93830 -0.00041 -0.00408 -0.00005 -0.00435 1.93395 A3 1.90679 0.00034 0.00096 0.01778 0.01878 1.92557 A4 1.87238 0.00154 -0.00078 -0.00360 -0.00432 1.86806 A5 1.94741 -0.00068 -0.00070 -0.01067 -0.01146 1.93595 A6 1.91502 -0.00035 0.00383 -0.00609 -0.00225 1.91277 A7 1.89107 0.00022 -0.00215 0.00634 0.00404 1.89511 A8 1.89923 0.00017 -0.00145 0.00999 0.00859 1.90782 A9 1.85145 0.00049 0.00606 0.00185 0.00794 1.85939 A10 1.93878 -0.00060 -0.00399 -0.01067 -0.01465 1.92412 A11 1.88122 0.00054 0.00688 0.00446 0.01120 1.89243 A12 1.99767 -0.00072 -0.00483 -0.01058 -0.01543 1.98225 A13 1.92930 0.00069 -0.00191 -0.00807 -0.01022 1.91908 A14 1.92946 -0.00014 -0.00168 0.00931 0.00767 1.93713 A15 1.91677 -0.00016 0.00280 -0.00016 0.00256 1.91933 A16 1.88094 0.00052 0.00528 0.01737 0.02268 1.90363 A17 1.85999 0.00026 0.00165 -0.01333 -0.01159 1.84839 A18 1.94602 -0.00112 -0.00604 -0.00582 -0.01181 1.93421 A19 1.94854 0.00029 0.00085 -0.00136 -0.00054 1.94799 A20 1.89208 0.00091 -0.00051 -0.02140 -0.02186 1.87022 A21 1.88110 0.00095 -0.00016 0.00653 0.00635 1.88745 A22 1.94680 -0.00021 -0.00273 0.01888 0.01615 1.96294 A23 1.89357 0.00019 0.00417 -0.00055 0.00359 1.89716 A24 1.90013 -0.00217 -0.00161 -0.00239 -0.00408 1.89606 A25 1.96632 0.00189 -0.00133 -0.02974 -0.03102 1.93530 A26 1.94620 -0.00068 0.00178 0.01743 0.01876 1.96496 A27 1.86495 -0.00019 0.00048 0.01510 0.01557 1.88052 A28 1.99863 -0.00180 -0.00327 -0.00703 -0.01024 1.98839 A29 1.86541 -0.00004 0.00230 0.00785 0.01034 1.87575 A30 1.80803 0.00085 0.00054 0.00079 0.00115 1.80917 A31 1.87626 0.00119 0.00193 0.02141 0.02310 1.89937 A32 1.88299 0.00064 -0.00260 0.00398 0.00091 1.88390 A33 1.97499 -0.00081 -0.00319 -0.05316 -0.05646 1.91852 A34 1.91313 0.00033 0.01253 0.00821 0.02044 1.93357 A35 1.93916 -0.00187 -0.00514 -0.00298 -0.00816 1.93101 A36 1.87623 0.00060 -0.00278 0.02369 0.02069 1.89693 A37 1.89030 -0.00122 -0.00228 -0.02521 -0.02750 1.86280 A38 1.96073 -0.00193 -0.00917 -0.01298 -0.02262 1.93811 A39 1.93269 -0.00103 -0.01103 -0.00202 -0.01352 1.91917 A40 1.91741 0.00017 -0.01071 -0.00269 -0.01431 1.90311 A41 1.88654 0.00029 -0.00267 -0.00426 -0.00692 1.87961 A42 1.84601 -0.00178 -0.00839 0.00228 -0.00611 1.83990 A43 2.00541 0.00090 0.00173 0.00687 0.00840 2.01381 A44 2.11591 -0.00095 0.00413 -0.06265 -0.05852 2.05739 A45 1.94643 -0.00079 0.00941 0.01489 0.02420 1.97063 A46 1.85768 0.00094 -0.00340 -0.00281 -0.00605 1.85163 A47 1.82025 0.00326 -0.01306 -0.00483 -0.01785 1.80240 A48 2.04512 0.00174 -0.00386 -0.01662 -0.02037 2.02476 A49 2.05900 0.00004 -0.00455 -0.01543 -0.01984 2.03916 A50 1.70580 -0.00523 0.01425 0.02641 0.04078 1.74658 A51 1.96300 -0.00379 0.01027 -0.07954 -0.06926 1.89374 A52 1.93341 -0.00217 0.00231 -0.06920 -0.06689 1.86651 D1 -3.07477 -0.00021 -0.00932 0.00300 -0.00628 -3.08106 D2 -0.96479 -0.00071 -0.01631 -0.00024 -0.01654 -0.98133 D3 1.19252 -0.00118 -0.01929 -0.00612 -0.02537 1.16715 D4 -1.02689 0.00117 -0.01220 -0.00006 -0.01224 -1.03913 D5 1.08309 0.00067 -0.01920 -0.00330 -0.02250 1.06060 D6 -3.04279 0.00019 -0.02218 -0.00918 -0.03132 -3.07411 D7 1.08781 0.00068 -0.00940 0.00406 -0.00538 1.08244 D8 -3.08539 0.00018 -0.01639 0.00082 -0.01564 -3.10102 D9 -0.92808 -0.00029 -0.01938 -0.00506 -0.02446 -0.95254 D10 -3.01493 -0.00132 0.00053 -0.11644 -0.11597 -3.13090 D11 1.17824 -0.00144 0.00546 -0.11560 -0.11000 1.06824 D12 -0.91972 -0.00159 0.00167 -0.09953 -0.09792 -1.01764 D13 1.07786 -0.00034 0.00532 -0.03552 -0.03028 1.04757 D14 3.13275 -0.00017 0.00331 -0.03505 -0.03178 3.10097 D15 -1.03200 -0.00026 0.00422 -0.05372 -0.04949 -1.08149 D16 0.93766 -0.00032 0.00828 0.01972 0.02788 0.96555 D17 -1.14354 -0.00132 0.00400 -0.00269 0.00126 -1.14228 D18 2.98509 0.00031 0.01086 -0.00154 0.00923 2.99432 D19 -1.14765 -0.00031 0.01384 0.00985 0.02361 -1.12403 D20 3.05434 -0.00130 0.00956 -0.01256 -0.00301 3.05132 D21 0.89978 0.00032 0.01642 -0.01141 0.00496 0.90474 D22 2.93407 0.00063 0.01776 0.02734 0.04511 2.97918 D23 0.85287 -0.00036 0.01348 0.00493 0.01848 0.87135 D24 -1.30169 0.00126 0.02034 0.00608 0.02646 -1.27523 D25 -3.11188 -0.00134 -0.06751 -0.01498 -0.08221 3.08910 D26 1.02017 0.00060 -0.03814 -0.00061 -0.03894 0.98122 D27 -1.03145 -0.00132 -0.07352 -0.00733 -0.08077 -1.11221 D28 3.10060 0.00062 -0.04415 0.00704 -0.03750 3.06310 D29 1.10387 -0.00162 -0.07112 -0.01764 -0.08842 1.01546 D30 -1.04727 0.00032 -0.04175 -0.00327 -0.04515 -1.09242 D31 -0.87142 0.00018 0.00335 -0.00587 -0.00251 -0.87393 D32 1.27985 0.00074 0.00011 0.00222 0.00239 1.28224 D33 -2.94927 -0.00082 -0.00215 -0.00853 -0.01065 -2.95992 D34 1.23890 0.00075 0.00347 0.01162 0.01506 1.25395 D35 -2.89302 0.00131 0.00023 0.01971 0.01996 -2.87307 D36 -0.83896 -0.00025 -0.00203 0.00895 0.00692 -0.83204 D37 -2.95351 -0.00016 0.00004 0.00672 0.00669 -2.94682 D38 -0.80224 0.00040 -0.00319 0.01481 0.01159 -0.79065 D39 1.25182 -0.00116 -0.00545 0.00406 -0.00145 1.25037 D40 -1.14164 0.00080 -0.03000 0.01433 -0.01561 -1.15725 D41 3.03133 -0.00028 -0.02998 0.00772 -0.02233 3.00900 D42 0.99591 -0.00028 -0.03183 0.01664 -0.01518 0.98073 D43 -1.41463 0.00096 -0.00655 0.00732 0.00079 -1.41384 D44 0.86088 -0.00048 -0.01069 -0.01302 -0.02388 0.83700 D45 2.82507 0.00009 -0.00892 0.00482 -0.00399 2.82108 D46 2.74868 -0.00027 -0.00457 0.02247 0.01796 2.76664 D47 -1.25900 -0.00171 -0.00871 0.00213 -0.00670 -1.26570 D48 0.70520 -0.00114 -0.00693 0.01997 0.01318 0.71838 D49 0.65581 0.00243 -0.00361 0.01420 0.01059 0.66640 D50 2.93131 0.00099 -0.00775 -0.00613 -0.01407 2.91724 D51 -1.38768 0.00156 -0.00598 0.01171 0.00582 -1.38186 D52 -1.29688 0.00392 0.08030 0.01628 0.09672 -1.20016 D53 0.85544 0.00478 0.07922 0.01220 0.09135 0.94679 D54 2.94443 0.00347 0.08165 0.02165 0.10323 3.04767 D55 -3.10896 -0.00173 -0.08603 -0.05510 -0.14103 3.03319 D56 -1.04703 -0.00036 -0.07164 -0.03187 -0.10341 -1.15043 D57 1.02639 0.00032 -0.07879 -0.03184 -0.11046 0.91593 D58 0.92563 -0.00089 -0.08437 -0.04613 -0.13067 0.79496 D59 2.98756 0.00048 -0.06998 -0.02291 -0.09305 2.89451 D60 -1.22221 0.00116 -0.07713 -0.02287 -0.10010 -1.32230 D61 -1.06575 -0.00094 -0.08474 -0.04831 -0.13307 -1.19882 D62 0.99618 0.00043 -0.07036 -0.02508 -0.09544 0.90074 D63 3.06960 0.00111 -0.07751 -0.02505 -0.10249 2.96710 D64 -0.97755 0.00025 0.00569 0.03532 0.04116 -0.93639 D65 1.28109 0.00071 0.00255 0.00307 0.00552 1.28661 D66 -2.97728 0.00031 0.00405 0.00955 0.01362 -2.96366 D67 2.91514 0.00081 -0.25126 -0.08767 -0.33868 2.57645 D68 0.87280 -0.00080 -0.25588 -0.10881 -0.36493 0.50787 D69 -1.19836 -0.00059 -0.25726 -0.14149 -0.39877 -1.59712 D70 2.82852 0.00122 -0.05156 -0.02550 -0.07698 2.75154 D71 0.57844 -0.00116 -0.05066 -0.01249 -0.06312 0.51532 D72 -1.21414 0.00307 -0.06041 -0.03869 -0.09921 -1.31336 D73 1.04137 0.00175 -0.03314 0.06241 0.02930 1.07067 D74 -1.14991 0.00074 -0.04007 0.05694 0.01681 -1.13310 D75 2.91669 0.00361 -0.04284 0.06588 0.02306 2.93974 D76 -0.96012 -0.00193 0.09712 -0.02280 0.07405 -0.88608 D77 1.20984 -0.00027 0.09568 -0.01750 0.07837 1.28821 D78 -2.86647 -0.00202 0.09910 -0.02707 0.07212 -2.79435 Item Value Threshold Converged? Maximum Force 0.011220 0.002500 NO RMS Force 0.001773 0.001667 NO Maximum Displacement 1.579514 0.010000 NO RMS Displacement 0.262823 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536933 0.000000 3 C 2.500470 1.542491 0.000000 4 C 2.896688 2.532840 1.550378 0.000000 5 C 2.400292 2.916289 2.563769 1.549186 0.000000 6 C 3.106315 3.821757 3.259585 2.544273 1.540183 7 O 1.400687 2.379495 3.723708 4.160440 3.579559 8 N 2.447184 1.462769 2.465853 2.987285 3.472000 9 O 2.961353 2.452114 1.432145 2.430141 3.064961 10 O 3.605719 3.002130 2.382035 1.408044 2.459645 11 O 1.424150 2.438318 2.891255 2.467629 1.415817 12 O 3.493881 4.635529 4.452105 3.798746 2.426182 13 P 5.093328 6.202382 5.855250 5.130843 3.879348 14 O 5.752851 7.045311 6.935496 6.359388 5.004616 15 O 5.637724 6.476037 5.816582 5.234830 4.365002 16 O 5.901165 6.880712 6.390114 5.315875 4.134582 17 H 1.095785 2.175540 2.754565 3.269973 2.685810 18 H 2.135295 1.108113 2.165139 3.481131 3.889389 19 H 3.458527 2.178149 1.098801 2.131840 3.470454 20 H 3.826520 3.465818 2.160303 1.097195 2.166497 21 H 3.273517 3.802080 3.471940 2.154117 1.097274 22 H 4.111155 4.620744 3.767627 2.803203 2.148614 23 H 2.981275 3.541360 2.910443 2.723745 2.172668 24 H 1.920800 3.221040 4.412230 4.658799 3.773163 25 H 3.348543 2.059765 2.712383 3.397007 4.214838 26 H 2.616895 2.046227 3.354699 3.870145 4.068292 27 H 3.365288 2.656206 1.959047 3.267589 3.951853 28 H 3.166582 2.632850 2.567470 1.917187 2.543905 29 H 5.369580 6.186809 5.585165 5.265664 4.476794 30 H 5.706060 6.747357 6.411057 5.262462 3.965258 6 7 8 9 10 6 C 0.000000 7 O 4.328776 0.000000 8 N 4.744189 2.768786 0.000000 9 O 3.046802 4.245697 3.726730 0.000000 10 O 3.768112 4.594097 2.736773 3.616113 0.000000 11 O 2.478999 2.271276 2.875129 3.522086 3.049979 12 O 1.442382 4.384759 5.506086 4.227260 4.870451 13 P 2.633905 5.942624 7.114140 5.416950 6.219038 14 O 3.867240 6.337948 7.973622 6.451279 7.432446 15 O 2.860763 6.697216 7.553847 5.074686 6.471676 16 O 3.205849 6.788303 7.563456 6.188242 6.166138 17 H 2.803836 2.063692 3.400359 2.642270 4.283141 18 H 4.551189 2.650070 2.159661 2.621226 4.010314 19 H 4.231250 4.536281 2.659673 2.092167 2.462775 20 H 2.608106 5.158164 4.014325 2.566697 2.042986 21 H 2.142668 4.247219 4.034895 4.092244 2.569539 22 H 1.097045 5.368288 5.451821 3.525471 3.938111 23 H 1.094971 4.267368 4.718917 2.268196 4.101267 24 H 4.324139 0.971600 3.657520 4.781700 5.178772 25 H 5.458389 3.690206 1.017065 3.998126 2.952748 26 H 5.318277 2.384872 1.016139 4.484321 3.623012 27 H 3.947895 4.473278 3.948929 0.970531 4.301925 28 H 4.023264 3.923467 2.027810 3.912184 0.979589 29 H 2.942029 6.411011 7.388409 4.668838 6.593836 30 H 3.364291 6.466217 7.276135 6.405749 5.952149 11 12 13 14 15 11 O 0.000000 12 O 2.778399 0.000000 13 P 4.395176 1.630274 0.000000 14 O 5.188958 2.588507 1.473784 0.000000 15 O 5.159300 2.599359 1.622530 2.627148 0.000000 16 O 4.885805 2.553833 1.626866 2.642623 2.490494 17 H 2.067757 3.106108 4.577323 5.163011 4.964710 18 H 3.359129 5.307743 6.819215 7.556459 6.981651 19 H 3.844553 5.493738 6.851592 7.986346 6.710496 20 H 3.378541 4.004744 5.071343 6.423330 4.890115 21 H 1.985501 2.715366 3.962588 5.110263 4.637943 22 H 3.375984 2.099295 2.697165 4.126039 2.582309 23 H 2.875228 2.095898 3.148962 4.235090 2.980090 24 H 2.428791 4.058022 5.517588 5.724687 6.435132 25 H 3.820056 6.357914 7.937620 8.864079 8.247339 26 H 3.150444 5.865884 7.495862 8.203784 8.082574 27 H 4.205439 5.028316 6.201398 7.134718 5.802366 28 H 2.648015 4.929704 6.400040 7.484569 6.844330 29 H 5.139455 2.756699 2.140822 2.866208 0.973589 30 H 4.555881 2.595476 2.125671 2.923981 3.321773 16 17 18 19 20 16 O 0.000000 17 H 5.625492 0.000000 18 H 7.669918 2.430029 0.000000 19 H 7.280841 3.790888 2.585208 0.000000 20 H 5.130786 3.979789 4.283455 2.513896 0.000000 21 H 3.800557 3.674210 4.843950 4.231737 2.600243 22 H 2.831280 3.854860 5.383089 4.577120 2.450190 23 H 4.034938 2.389590 4.045833 3.890696 2.746535 24 H 6.419566 2.281348 3.514053 5.319300 5.600386 25 H 8.347702 4.197554 2.464597 2.478759 4.292320 26 H 8.011312 3.618603 2.475048 3.624190 4.934483 27 H 7.080065 3.000669 2.414377 2.310334 3.443514 28 H 6.437440 4.032628 3.678316 2.763134 2.829199 29 H 3.350610 4.555750 6.551786 6.493877 4.983166 30 H 0.973843 5.583581 7.602271 7.309181 5.236769 21 22 23 24 25 21 H 0.000000 22 H 2.387725 0.000000 23 H 3.050802 1.781058 0.000000 24 H 4.340896 5.390716 4.356179 0.000000 25 H 4.762015 6.065803 5.355773 4.615624 0.000000 26 H 4.578671 6.126936 5.313189 3.269776 1.655674 27 H 4.998080 4.463692 3.079713 5.080125 4.079742 28 H 2.663338 4.407225 4.368916 4.537384 2.412745 29 H 4.958665 2.918249 2.714453 6.173231 8.064101 30 H 3.453145 3.162657 4.323799 6.058460 8.101559 26 27 28 29 30 26 H 0.000000 27 H 4.631941 0.000000 28 H 2.787995 4.518339 0.000000 29 H 7.892258 5.282595 6.926999 0.000000 30 H 7.649201 7.311659 6.112552 4.090580 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.695909 1.317205 0.331955 2 6 0 2.909764 0.413032 0.598765 3 6 0 2.411558 -1.033632 0.794301 4 6 0 1.571312 -1.474174 -0.431905 5 6 0 0.483876 -0.428436 -0.783891 6 6 0 -0.747844 -0.589395 0.126671 7 8 0 2.165326 2.612057 0.077139 8 7 0 3.825072 0.483564 -0.540063 9 8 0 1.609380 -1.144685 1.975494 10 8 0 2.469693 -1.694473 -1.493493 11 8 0 0.994005 0.891418 -0.831763 12 8 0 -1.666268 0.490982 -0.137431 13 15 0 -3.261212 0.190532 0.016446 14 8 0 -4.055511 1.410870 0.244268 15 8 0 -3.393956 -0.966140 1.146532 16 8 0 -3.608805 -0.673639 -1.317376 17 1 0 1.018516 1.308997 1.193243 18 1 0 3.358745 0.760526 1.550384 19 1 0 3.266573 -1.722488 0.836627 20 1 0 1.079683 -2.423702 -0.185865 21 1 0 0.158680 -0.618063 -1.814571 22 1 0 -1.210823 -1.557958 -0.099261 23 1 0 -0.438506 -0.584931 1.177028 24 1 0 1.383454 3.167412 -0.078631 25 1 0 4.662792 -0.067555 -0.370028 26 1 0 4.092380 1.448899 -0.710985 27 1 0 2.185414 -0.982553 2.739581 28 1 0 2.813882 -0.808753 -1.731460 29 1 0 -3.030380 -0.624465 1.982562 30 1 0 -3.256099 -0.177017 -2.077202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8976685 0.2498761 0.2345059 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1453.1877732825 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98398083 A.U. after 15 cycles Convg = 0.6452D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014811488 RMS 0.002448736 Step number 23 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.74D-01 RLast= 8.36D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -22.24274 -0.02615 0.00113 0.00256 0.00461 Eigenvalues --- 0.00530 0.00806 0.01020 0.01312 0.01363 Eigenvalues --- 0.02656 0.03297 0.03467 0.04193 0.04734 Eigenvalues --- 0.04814 0.04920 0.05003 0.05229 0.05332 Eigenvalues --- 0.05503 0.05648 0.05744 0.06011 0.06266 Eigenvalues --- 0.06360 0.06843 0.07225 0.07604 0.08554 Eigenvalues --- 0.09457 0.10336 0.10950 0.11741 0.13539 Eigenvalues --- 0.14072 0.14216 0.14404 0.14912 0.15944 Eigenvalues --- 0.15975 0.16018 0.16146 0.16301 0.16769 Eigenvalues --- 0.16975 0.17374 0.18453 0.19104 0.20774 Eigenvalues --- 0.21264 0.21575 0.22571 0.23503 0.25602 Eigenvalues --- 0.26511 0.27657 0.28036 0.28559 0.32931 Eigenvalues --- 0.34301 0.34346 0.34373 0.34412 0.34591 Eigenvalues --- 0.34610 0.34997 0.36838 0.37552 0.38633 Eigenvalues --- 0.40682 0.41458 0.43217 0.44035 0.44304 Eigenvalues --- 0.51212 0.51424 0.51600 0.56208 0.62511 Eigenvalues --- 0.77265 0.78005 0.98298 0.995151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.242745 Eigenvector: 1 R1 0.00386 R2 -0.00672 R3 -0.04861 R4 0.00451 R5 -0.02032 R6 -0.07195 R7 0.02939 R8 -0.02431 R9 0.01113 R10 0.01708 R11 -0.02589 R12 0.10203 R13 0.03101 R14 0.09222 R15 -0.08073 R16 0.02370 R17 0.06084 R18 -0.00374 R19 0.01821 R20 0.04993 R21 -0.04285 R22 -0.08575 R23 0.01864 R24 0.02265 R25 0.51504 R26 -0.11807 R27 0.26087 R28 0.25303 R29 0.00711 R30 0.00044 A1 0.03107 A2 0.01201 A3 0.00150 A4 -0.08053 A5 0.02308 A6 0.01118 A7 -0.00684 A8 0.01257 A9 -0.03176 A10 0.01457 A11 -0.02016 A12 0.02868 A13 -0.04421 A14 0.00114 A15 0.01956 A16 0.00242 A17 -0.02872 A18 0.04761 A19 -0.01104 A20 -0.06522 A21 -0.04104 A22 0.03123 A23 -0.01701 A24 0.10379 A25 -0.15055 A26 0.05777 A27 0.02053 A28 0.09863 A29 0.03557 A30 -0.05745 A31 0.04833 A32 -0.04167 A33 -0.07274 A34 -0.04875 A35 0.07914 A36 0.03140 A37 0.01465 A38 0.07731 A39 0.07635 A40 -0.00217 A41 -0.01365 A42 0.10353 A43 -0.05225 A44 -0.20344 A45 0.02689 A46 -0.01504 A47 -0.11169 A48 -0.09678 A49 -0.01120 A50 0.21972 A51 0.01840 A52 -0.03675 D1 0.00989 D2 0.03094 D3 0.05352 D4 -0.06221 D5 -0.04115 D6 -0.01858 D7 -0.03907 D8 -0.01802 D9 0.00455 D10 0.03658 D11 0.04988 D12 0.07255 D13 -0.00421 D14 -0.00783 D15 -0.02147 D16 0.03439 D17 0.05992 D18 -0.01488 D19 0.01454 D20 0.04007 D21 -0.03473 D22 -0.01739 D23 0.00815 D24 -0.06665 D25 0.05620 D26 -0.04217 D27 0.06446 D28 -0.03391 D29 0.06934 D30 -0.02903 D31 -0.00726 D32 -0.01961 D33 0.04664 D34 -0.03230 D35 -0.04465 D36 0.02159 D37 0.00912 D38 -0.00323 D39 0.06302 D40 -0.03724 D41 0.01555 D42 0.02171 D43 -0.03291 D44 0.02229 D45 -0.00409 D46 0.03717 D47 0.09237 D48 0.06598 D49 -0.10130 D50 -0.04610 D51 -0.07248 D52 -0.19437 D53 -0.23359 D54 -0.16487 D55 0.07367 D56 0.01847 D57 -0.00921 D58 0.04206 D59 -0.01314 D60 -0.04081 D61 0.03618 D62 -0.01902 D63 -0.04670 D64 0.01032 D65 -0.06374 D66 -0.00792 D67 -0.05126 D68 -0.00114 D69 -0.06090 D70 -0.09062 D71 0.02702 D72 -0.16715 D73 -0.05805 D74 -0.01206 D75 -0.10409 D76 0.07952 D77 0.02026 D78 0.05717 Eigenvalue 2 out of range, new value = 0.026145 Eigenvector: 1 R1 0.00525 R2 0.00415 R3 0.00466 R4 -0.00178 R5 -0.01339 R6 -0.00555 R7 0.00627 R8 0.00554 R9 0.00087 R10 0.00080 R11 -0.00310 R12 -0.01312 R13 0.00081 R14 0.00991 R15 -0.00336 R16 0.00391 R17 0.00401 R18 -0.00061 R19 -0.00059 R20 0.00100 R21 0.00029 R22 -0.00168 R23 0.00064 R24 -0.00527 R25 0.02121 R26 0.00390 R27 0.00823 R28 0.00158 R29 0.01121 R30 0.00998 A1 -0.00087 A2 0.00297 A3 0.01890 A4 -0.00880 A5 -0.00634 A6 -0.00669 A7 -0.01160 A8 0.00592 A9 0.00767 A10 -0.00134 A11 0.00086 A12 -0.00187 A13 -0.02657 A14 0.00988 A15 0.00193 A16 0.01795 A17 -0.00233 A18 -0.00172 A19 -0.01096 A20 -0.02116 A21 0.01183 A22 0.01206 A23 0.00859 A24 -0.00023 A25 -0.02352 A26 0.02524 A27 0.01545 A28 -0.00073 A29 -0.02124 A30 0.00573 A31 0.00223 A32 -0.00834 A33 -0.01128 A34 -0.00508 A35 0.03149 A36 -0.01015 A37 -0.01074 A38 0.00510 A39 0.00346 A40 0.00642 A41 -0.00270 A42 0.00435 A43 0.02352 A44 -0.02310 A45 -0.00135 A46 0.00414 A47 -0.01292 A48 -0.01884 A49 -0.00946 A50 0.04337 A51 -0.07079 A52 -0.05895 D1 -0.01469 D2 -0.01980 D3 -0.01391 D4 -0.02417 D5 -0.02927 D6 -0.02339 D7 -0.01789 D8 -0.02299 D9 -0.01710 D10 -0.22445 D11 -0.22267 D12 -0.20558 D13 -0.07845 D14 -0.08306 D15 -0.09965 D16 0.08915 D17 0.07783 D18 0.07194 D19 0.08987 D20 0.07855 D21 0.07266 D22 0.09252 D23 0.08120 D24 0.07531 D25 0.16813 D26 0.15447 D27 0.15674 D28 0.14308 D29 0.15554 D30 0.14187 D31 -0.06258 D32 -0.06885 D33 -0.07415 D34 -0.05563 D35 -0.06191 D36 -0.06721 D37 -0.04961 D38 -0.05588 D39 -0.06118 D40 0.01607 D41 0.03106 D42 0.02421 D43 -0.02258 D44 -0.02253 D45 0.00699 D46 0.00406 D47 0.00411 D48 0.03363 D49 -0.00911 D50 -0.00906 D51 0.02046 D52 0.10359 D53 0.08283 D54 0.10107 D55 -0.06661 D56 -0.07631 D57 -0.09979 D58 -0.08038 D59 -0.09009 D60 -0.11356 D61 -0.07364 D62 -0.08335 D63 -0.10683 D64 0.09338 D65 0.08209 D66 0.05978 D67 0.26339 D68 0.27525 D69 0.27048 D70 0.04921 D71 0.07130 D72 0.02742 D73 -0.22159 D74 -0.20970 D75 -0.21890 D76 0.17849 D77 0.16071 D78 0.16406 Cosine: 0.837 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.06004793 RMS(Int)= 0.00195098 Iteration 2 RMS(Cart)= 0.00248555 RMS(Int)= 0.00007409 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00007406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007406 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90438 -0.00310 0.00000 -0.00693 -0.00695 2.89743 R2 2.64691 -0.00162 0.00000 -0.00704 -0.00704 2.63988 R3 2.69125 -0.00077 0.00000 -0.00895 -0.00898 2.68228 R4 2.07073 0.00231 0.00000 0.00784 0.00784 2.07857 R5 2.91489 0.00326 0.00000 0.01198 0.01197 2.92686 R6 2.76423 -0.00002 0.00000 -0.00807 -0.00807 2.75617 R7 2.09403 -0.00064 0.00000 0.00021 0.00021 2.09424 R8 2.92979 0.00122 0.00000 -0.00292 -0.00289 2.92690 R9 2.70636 -0.00184 0.00000 -0.00481 -0.00481 2.70155 R10 2.07643 0.00025 0.00000 0.00175 0.00175 2.07818 R11 2.92754 0.00022 0.00000 -0.00054 -0.00052 2.92702 R12 2.66082 0.00321 0.00000 0.01331 0.01331 2.67413 R13 2.07340 -0.00084 0.00000 -0.00079 -0.00079 2.07261 R14 2.91052 -0.00032 0.00000 -0.00460 -0.00460 2.90592 R15 2.67551 0.00624 0.00000 0.01323 0.01324 2.68874 R16 2.07355 -0.00094 0.00000 -0.00260 -0.00260 2.07094 R17 2.72571 0.00310 0.00000 0.00792 0.00792 2.73362 R18 2.07312 -0.00177 0.00000 -0.00218 -0.00218 2.07094 R19 2.06919 -0.00175 0.00000 -0.00431 -0.00431 2.06488 R20 1.83606 -0.00048 0.00000 -0.00019 -0.00019 1.83587 R21 1.92197 0.00003 0.00000 -0.00262 -0.00262 1.91935 R22 1.92022 0.00096 0.00000 -0.00246 -0.00246 1.91777 R23 1.83404 -0.00020 0.00000 -0.00000 -0.00000 1.83404 R24 1.85115 0.00128 0.00000 0.00252 0.00252 1.85367 R25 3.08077 -0.00400 0.00000 0.00313 0.00313 3.08390 R26 2.78505 -0.00043 0.00000 -0.00531 -0.00531 2.77974 R27 3.06614 -0.00233 0.00000 0.00165 0.00165 3.06778 R28 3.07433 -0.00471 0.00000 0.00238 0.00238 3.07671 R29 1.83982 -0.00158 0.00000 -0.00655 -0.00655 1.83326 R30 1.84030 -0.00138 0.00000 -0.00545 -0.00545 1.83485 A1 1.88677 -0.00212 0.00000 -0.00342 -0.00333 1.88344 A2 1.93395 0.00099 0.00000 0.00141 0.00117 1.93512 A3 1.92557 -0.00044 0.00000 -0.01109 -0.01105 1.91452 A4 1.86806 0.00177 0.00000 0.00300 0.00308 1.87114 A5 1.93595 0.00081 0.00000 0.01044 0.01038 1.94633 A6 1.91277 -0.00094 0.00000 0.00020 0.00022 1.91300 A7 1.89511 -0.00015 0.00000 -0.00105 -0.00118 1.89394 A8 1.90782 -0.00223 0.00000 -0.00915 -0.00911 1.89871 A9 1.85939 0.00110 0.00000 -0.00529 -0.00524 1.85415 A10 1.92412 0.00206 0.00000 0.01232 0.01235 1.93647 A11 1.89243 -0.00002 0.00000 -0.00344 -0.00345 1.88897 A12 1.98225 -0.00077 0.00000 0.00578 0.00570 1.98795 A13 1.91908 0.00189 0.00000 0.01014 0.00994 1.92902 A14 1.93713 -0.00097 0.00000 -0.00910 -0.00906 1.92807 A15 1.91933 -0.00037 0.00000 0.00018 0.00017 1.91951 A16 1.90363 -0.00065 0.00000 -0.01551 -0.01547 1.88816 A17 1.84839 0.00048 0.00000 0.00627 0.00631 1.85471 A18 1.93421 -0.00029 0.00000 0.00873 0.00874 1.94295 A19 1.94799 -0.00088 0.00000 0.00228 0.00214 1.95013 A20 1.87022 0.00445 0.00000 0.02350 0.02360 1.89382 A21 1.88745 0.00049 0.00000 -0.00769 -0.00769 1.87977 A22 1.96294 -0.00210 0.00000 -0.01226 -0.01234 1.95060 A23 1.89716 0.00058 0.00000 -0.00675 -0.00674 1.89042 A24 1.89606 -0.00251 0.00000 0.00118 0.00110 1.89715 A25 1.93530 0.00473 0.00000 0.01909 0.01914 1.95444 A26 1.96496 -0.00122 0.00000 -0.01285 -0.01308 1.95189 A27 1.88052 -0.00198 0.00000 -0.01617 -0.01623 1.86429 A28 1.98839 -0.00332 0.00000 0.00219 0.00231 1.99070 A29 1.87575 -0.00033 0.00000 0.00568 0.00575 1.88150 A30 1.80917 0.00192 0.00000 0.00009 -0.00006 1.80911 A31 1.89937 -0.00116 0.00000 -0.00858 -0.00857 1.89080 A32 1.88390 0.00036 0.00000 0.00048 0.00036 1.88427 A33 1.91852 0.00440 0.00000 0.03176 0.03172 1.95024 A34 1.93357 0.00099 0.00000 -0.00770 -0.00775 1.92582 A35 1.93101 -0.00342 0.00000 -0.01220 -0.01217 1.91883 A36 1.89693 -0.00100 0.00000 -0.00293 -0.00314 1.89378 A37 1.86280 0.00199 0.00000 0.01869 0.01869 1.88150 A38 1.93811 -0.00078 0.00000 0.01232 0.01221 1.95032 A39 1.91917 -0.00101 0.00000 0.00911 0.00899 1.92817 A40 1.90311 0.00002 0.00000 0.00835 0.00814 1.91125 A41 1.87961 0.00127 0.00000 0.00574 0.00574 1.88535 A42 1.83990 -0.00027 0.00000 0.00249 0.00249 1.84239 A43 2.01381 -0.00022 0.00000 -0.01068 -0.01093 2.00288 A44 2.05739 0.01481 0.00000 0.04151 0.04151 2.09891 A45 1.97063 -0.00473 0.00000 -0.01770 -0.01780 1.95282 A46 1.85163 0.00384 0.00000 0.00917 0.00928 1.86091 A47 1.80240 0.00479 0.00000 0.01551 0.01555 1.81795 A48 2.02476 0.00352 0.00000 0.01569 0.01578 2.04053 A49 2.03916 0.00327 0.00000 0.01728 0.01735 2.05651 A50 1.74658 -0.01073 0.00000 -0.04140 -0.04131 1.70527 A51 1.89374 0.00425 0.00000 0.05311 0.05311 1.94684 A52 1.86651 0.00548 0.00000 0.04910 0.04910 1.91562 D1 -3.08106 -0.00035 0.00000 0.00133 0.00135 -3.07971 D2 -0.98133 0.00074 0.00000 0.01022 0.01022 -0.97111 D3 1.16715 -0.00082 0.00000 0.00864 0.00868 1.17583 D4 -1.03913 0.00109 0.00000 0.00371 0.00375 -1.03538 D5 1.06060 0.00217 0.00000 0.01260 0.01262 1.07321 D6 -3.07411 0.00061 0.00000 0.01103 0.01108 -3.06303 D7 1.08244 0.00027 0.00000 -0.00256 -0.00259 1.07985 D8 -3.10102 0.00135 0.00000 0.00633 0.00629 -3.09474 D9 -0.95254 -0.00021 0.00000 0.00476 0.00475 -0.94780 D10 -3.13090 -0.00011 0.00000 0.06164 0.06157 -3.06933 D11 1.06824 -0.00111 0.00000 0.06018 0.06029 1.12853 D12 -1.01764 -0.00153 0.00000 0.05216 0.05211 -0.96552 D13 1.04757 0.00152 0.00000 0.03502 0.03495 1.08252 D14 3.10097 0.00055 0.00000 0.03344 0.03340 3.13437 D15 -1.08149 0.00205 0.00000 0.04788 0.04789 -1.03361 D16 0.96555 -0.00178 0.00000 -0.02872 -0.02878 0.93677 D17 -1.14228 -0.00159 0.00000 -0.01007 -0.01007 -1.15236 D18 2.99432 -0.00031 0.00000 -0.01508 -0.01510 2.97922 D19 -1.12403 -0.00019 0.00000 -0.02425 -0.02429 -1.14833 D20 3.05132 -0.00000 0.00000 -0.00560 -0.00559 3.04574 D21 0.90474 0.00128 0.00000 -0.01061 -0.01062 0.89413 D22 2.97918 -0.00057 0.00000 -0.03734 -0.03738 2.94179 D23 0.87135 -0.00038 0.00000 -0.01870 -0.01868 0.85267 D24 -1.27523 0.00090 0.00000 -0.02370 -0.02371 -1.29894 D25 3.08910 -0.00114 0.00000 0.00543 0.00556 3.09466 D26 0.98122 0.00002 0.00000 -0.01913 -0.01912 0.96211 D27 -1.11221 -0.00145 0.00000 0.00597 0.00591 -1.10630 D28 3.06310 -0.00029 0.00000 -0.01859 -0.01876 3.04434 D29 1.01546 -0.00050 0.00000 0.01474 0.01484 1.03029 D30 -1.09242 0.00066 0.00000 -0.00982 -0.00984 -1.10226 D31 -0.87393 0.00085 0.00000 0.01670 0.01674 -0.85719 D32 1.28224 0.00070 0.00000 0.01882 0.01892 1.30116 D33 -2.95992 0.00036 0.00000 0.02858 0.02864 -2.93128 D34 1.25395 0.00043 0.00000 0.00189 0.00185 1.25580 D35 -2.87307 0.00028 0.00000 0.00400 0.00403 -2.86903 D36 -0.83204 -0.00007 0.00000 0.01377 0.01375 -0.81829 D37 -2.94682 0.00002 0.00000 0.00759 0.00755 -2.93928 D38 -0.79065 -0.00013 0.00000 0.00970 0.00973 -0.78093 D39 1.25037 -0.00048 0.00000 0.01947 0.01945 1.26982 D40 -1.15725 0.00105 0.00000 0.00532 0.00534 -1.15191 D41 3.00900 -0.00026 0.00000 0.00870 0.00868 3.01768 D42 0.98073 -0.00030 0.00000 0.00531 0.00531 0.98603 D43 -1.41384 0.00160 0.00000 0.00324 0.00322 -1.41063 D44 0.83700 0.00005 0.00000 0.01170 0.01162 0.84862 D45 2.82108 0.00054 0.00000 -0.00464 -0.00455 2.81653 D46 2.76664 -0.00204 0.00000 -0.02009 -0.02004 2.74660 D47 -1.26570 -0.00359 0.00000 -0.01163 -0.01164 -1.27734 D48 0.71838 -0.00310 0.00000 -0.02796 -0.02781 0.69057 D49 0.66640 0.00204 0.00000 -0.00922 -0.00927 0.65713 D50 2.91724 0.00050 0.00000 -0.00077 -0.00087 2.91637 D51 -1.38186 0.00099 0.00000 -0.01710 -0.01704 -1.39890 D52 -1.20016 0.00377 0.00000 -0.05709 -0.05696 -1.25712 D53 0.94679 0.00441 0.00000 -0.04574 -0.04583 0.90095 D54 3.04767 0.00211 0.00000 -0.06117 -0.06121 2.98646 D55 3.03319 -0.00097 0.00000 0.02368 0.02362 3.05681 D56 -1.15043 -0.00024 0.00000 0.00978 0.00969 -1.14075 D57 0.91593 0.00125 0.00000 0.02445 0.02445 0.94039 D58 0.79496 -0.00061 0.00000 0.02301 0.02300 0.81796 D59 2.89451 0.00012 0.00000 0.00911 0.00907 2.90359 D60 -1.32230 0.00161 0.00000 0.02378 0.02384 -1.29846 D61 -1.19882 -0.00094 0.00000 0.01815 0.01817 -1.18065 D62 0.90074 -0.00021 0.00000 0.00424 0.00424 0.90498 D63 2.96710 0.00128 0.00000 0.01891 0.01901 2.98611 D64 -0.93639 -0.00162 0.00000 -0.03717 -0.03707 -0.97346 D65 1.28661 0.00103 0.00000 -0.01995 -0.01992 1.26669 D66 -2.96366 0.00019 0.00000 -0.01200 -0.01190 -2.97556 D67 2.57645 -0.00004 0.00000 0.03428 0.03431 2.61076 D68 0.50787 -0.00035 0.00000 0.04356 0.04358 0.55145 D69 -1.59712 0.00252 0.00000 0.06045 0.06040 -1.53672 D70 2.75154 0.00173 0.00000 0.00776 0.00778 2.75932 D71 0.51532 -0.00244 0.00000 -0.00714 -0.00710 0.50822 D72 -1.31336 0.00629 0.00000 0.02942 0.02935 -1.28401 D73 1.07067 0.00115 0.00000 0.02980 0.02988 1.10055 D74 -1.13310 0.00175 0.00000 0.03450 0.03444 -1.09866 D75 2.93974 0.00353 0.00000 0.03426 0.03423 2.97398 D76 -0.88608 -0.00028 0.00000 -0.04423 -0.04441 -0.93049 D77 1.28821 -0.00057 0.00000 -0.04400 -0.04387 1.24434 D78 -2.79435 -0.00230 0.00000 -0.04525 -0.04519 -2.83954 Item Value Threshold Converged? Maximum Force 0.014811 0.002500 NO RMS Force 0.002449 0.001667 NO Maximum Displacement 0.303499 0.010000 NO RMS Displacement 0.060726 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533256 0.000000 3 C 2.501582 1.548826 0.000000 4 C 2.892952 2.545576 1.548846 0.000000 5 C 2.393852 2.923465 2.564138 1.548912 0.000000 6 C 3.088760 3.822887 3.275422 2.558685 1.537749 7 O 1.396962 2.370648 3.721102 4.159815 3.577148 8 N 2.432810 1.458500 2.478228 3.028037 3.501331 9 O 2.958838 2.447715 1.429601 2.413430 3.049827 10 O 3.623653 3.053651 2.406840 1.415090 2.454960 11 O 1.419399 2.432377 2.886773 2.462296 1.422821 12 O 3.488669 4.643161 4.476635 3.807481 2.420068 13 P 5.078744 6.215324 5.905297 5.180243 3.904288 14 O 5.682803 7.003563 6.949408 6.366755 4.982500 15 O 5.641107 6.522822 5.915860 5.343544 4.429338 16 O 5.944681 6.941056 6.454091 5.387831 4.204158 17 H 1.099934 2.167346 2.744978 3.245799 2.656660 18 H 2.128177 1.108223 2.168166 3.485897 3.883453 19 H 3.458754 2.184544 1.099726 2.136013 3.473863 20 H 3.813865 3.470233 2.152893 1.096780 2.160931 21 H 3.268447 3.806492 3.461515 2.140618 1.095896 22 H 4.093150 4.622155 3.777300 2.816108 2.145916 23 H 2.977163 3.570401 2.975085 2.781408 2.191670 24 H 1.930065 3.219579 4.422041 4.682670 3.801452 25 H 3.339942 2.063116 2.732227 3.441503 4.244413 26 H 2.599315 2.047598 3.367129 3.902104 4.086978 27 H 3.362069 2.650977 1.960672 3.257406 3.937722 28 H 3.202847 2.728862 2.627184 1.925991 2.519535 29 H 5.411206 6.267447 5.720601 5.404973 4.574536 30 H 5.830884 6.872425 6.514881 5.354252 4.075768 6 7 8 9 10 6 C 0.000000 7 O 4.303754 0.000000 8 N 4.762331 2.742189 0.000000 9 O 3.049605 4.237221 3.726568 0.000000 10 O 3.773332 4.620945 2.829383 3.623535 0.000000 11 O 2.484555 2.267033 2.865513 3.519265 3.040012 12 O 1.446570 4.364569 5.512633 4.257431 4.857664 13 P 2.671122 5.897468 7.133292 5.468174 6.245977 14 O 3.879782 6.218960 7.916004 6.492052 7.406496 15 O 2.926949 6.661939 7.620302 5.162718 6.570129 16 O 3.248150 6.826810 7.656020 6.222181 6.224912 17 H 2.757530 2.070865 3.386746 2.626758 4.283724 18 H 4.530322 2.641225 2.159890 2.604776 4.066989 19 H 4.254383 4.532539 2.672801 2.096786 2.494167 20 H 2.619726 5.148486 4.055239 2.533454 2.049526 21 H 2.143850 4.251578 4.065728 4.069971 2.533177 22 H 1.095893 5.346162 5.481204 3.512927 3.940556 23 H 1.092690 4.243846 4.761721 2.320036 4.157806 24 H 4.315200 0.971501 3.651014 4.775966 5.229413 25 H 5.485451 3.667535 1.015677 4.009282 3.050804 26 H 5.318624 2.352610 1.014839 4.483218 3.705353 27 H 3.942625 4.462789 3.945295 0.970531 4.324138 28 H 4.009133 3.970152 2.173460 3.952127 0.980920 29 H 3.045307 6.408907 7.482583 4.798706 6.725600 30 H 3.446548 6.600790 7.425287 6.485223 6.017132 11 12 13 14 15 11 O 0.000000 12 O 2.784508 0.000000 13 P 4.407345 1.631931 0.000000 14 O 5.137876 2.572316 1.470975 0.000000 15 O 5.199758 2.610428 1.623401 2.638379 0.000000 16 O 4.966407 2.571778 1.628124 2.655307 2.448456 17 H 2.066964 3.095551 4.547238 5.103041 4.931625 18 H 3.349885 5.300257 6.805975 7.494697 6.990162 19 H 3.835679 5.520747 6.912826 8.010324 6.832809 20 H 3.373289 4.012658 5.133894 6.457168 5.020114 21 H 1.990372 2.702451 3.992896 5.088459 4.711322 22 H 3.381982 2.096587 2.756280 4.170729 2.688383 23 H 2.893424 2.089190 3.149810 4.222145 3.003796 24 H 2.467593 4.052623 5.471640 5.594381 6.383205 25 H 3.809098 6.372251 7.971321 8.823443 8.337599 26 H 3.132882 5.851837 7.482360 8.103581 8.110397 27 H 4.201192 5.052059 6.238414 7.163278 5.867530 28 H 2.619813 4.888621 6.384926 7.406299 6.903486 29 H 5.217689 2.822444 2.175619 2.908065 0.970121 30 H 4.704609 2.675792 2.159233 2.958127 3.310040 16 17 18 19 20 16 O 0.000000 17 H 5.632834 0.000000 18 H 7.700022 2.412358 0.000000 19 H 7.353007 3.784036 2.598194 0.000000 20 H 5.194791 3.939031 4.274663 2.519928 0.000000 21 H 3.892884 3.650303 4.839244 4.221592 2.587968 22 H 2.871452 3.803290 5.360686 4.598048 2.462862 23 H 4.033362 2.342336 4.045024 3.965648 2.798076 24 H 6.476527 2.285751 3.491721 5.327314 5.612704 25 H 8.446109 4.190790 2.479629 2.502406 4.342844 26 H 8.084911 3.604588 2.485833 3.641006 4.966003 27 H 7.102510 2.985834 2.396265 2.322354 3.416731 28 H 6.460739 4.055869 3.788293 2.834456 2.834153 29 H 3.334553 4.563260 6.591457 6.649057 5.135846 30 H 0.970960 5.681053 7.708276 7.409730 5.301677 21 22 23 24 25 21 H 0.000000 22 H 2.391443 0.000000 23 H 3.065711 1.776261 0.000000 24 H 4.386439 5.387003 4.327229 0.000000 25 H 4.788818 6.104869 5.415481 4.607387 0.000000 26 H 4.601894 6.139292 5.332653 3.250971 1.658269 27 H 4.978207 4.445025 3.110914 5.062582 4.090239 28 H 2.587952 4.387111 4.416583 4.598417 2.560667 29 H 5.059226 3.040427 2.780552 6.146664 8.181687 30 H 3.568709 3.205607 4.377275 6.226155 8.246756 26 27 28 29 30 26 H 0.000000 27 H 4.629952 0.000000 28 H 2.912330 4.581636 0.000000 29 H 7.948346 5.385159 7.029973 0.000000 30 H 7.790984 7.388257 6.151110 4.125147 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.679325 1.310346 0.302692 2 6 0 2.913590 0.449098 0.595468 3 6 0 2.453595 -1.015249 0.802719 4 6 0 1.607231 -1.494363 -0.402704 5 6 0 0.497086 -0.476688 -0.764708 6 6 0 -0.731119 -0.614996 0.150198 7 8 0 2.115749 2.610684 0.037820 8 7 0 3.835710 0.551784 -0.529864 9 8 0 1.652991 -1.125655 1.981957 10 8 0 2.475400 -1.734057 -1.494175 11 8 0 1.004616 0.849266 -0.857853 12 8 0 -1.664585 0.440039 -0.178602 13 15 0 -3.268969 0.205698 0.006423 14 8 0 -3.998367 1.477215 0.128863 15 8 0 -3.445819 -0.862344 1.216151 16 8 0 -3.670806 -0.785948 -1.220749 17 1 0 0.994914 1.281954 1.163292 18 1 0 3.330430 0.820346 1.552848 19 1 0 3.327867 -1.680746 0.849183 20 1 0 1.128963 -2.439898 -0.119601 21 1 0 0.179593 -0.704685 -1.788526 22 1 0 -1.183185 -1.595609 -0.036930 23 1 0 -0.457808 -0.554965 1.206451 24 1 0 1.329872 3.169084 -0.082180 25 1 0 4.691853 0.031258 -0.363510 26 1 0 4.060831 1.523515 -0.716829 27 1 0 2.217911 -0.933866 2.747471 28 1 0 2.763547 -0.847948 -1.800747 29 1 0 -3.105660 -0.511139 2.054054 30 1 0 -3.366244 -0.407727 -2.061555 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8916128 0.2485007 0.2326459 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1449.7477314891 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98545752 A.U. after 12 cycles Convg = 0.4957D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008716871 RMS 0.001593359 Step number 24 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.76D-01 RLast= 2.68D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -22.42509 -0.04664 0.00112 0.00256 0.00461 Eigenvalues --- 0.00532 0.00861 0.01024 0.01312 0.01393 Eigenvalues --- 0.02656 0.03319 0.03606 0.04115 0.04691 Eigenvalues --- 0.04800 0.04916 0.05002 0.05220 0.05382 Eigenvalues --- 0.05541 0.05643 0.05742 0.05920 0.06239 Eigenvalues --- 0.06370 0.06924 0.07215 0.07590 0.08504 Eigenvalues --- 0.09357 0.10297 0.10896 0.11797 0.13182 Eigenvalues --- 0.14034 0.14082 0.14277 0.14994 0.15877 Eigenvalues --- 0.15996 0.16022 0.16139 0.16325 0.16765 Eigenvalues --- 0.17019 0.17459 0.18490 0.19082 0.20536 Eigenvalues --- 0.21143 0.21245 0.22351 0.23135 0.25630 Eigenvalues --- 0.26397 0.27155 0.28154 0.28437 0.30496 Eigenvalues --- 0.34185 0.34337 0.34361 0.34412 0.34487 Eigenvalues --- 0.34611 0.34959 0.36532 0.37531 0.38408 Eigenvalues --- 0.40591 0.41422 0.42946 0.44021 0.44336 Eigenvalues --- 0.51198 0.51566 0.51720 0.56174 0.62323 Eigenvalues --- 0.77227 0.77509 0.98157 0.994101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.425089 Eigenvector: 1 R1 0.00270 R2 -0.00748 R3 -0.04926 R4 0.00555 R5 -0.01879 R6 -0.07262 R7 0.02939 R8 -0.02396 R9 0.01044 R10 0.01735 R11 -0.02625 R12 0.10431 R13 0.03093 R14 0.09295 R15 -0.07918 R16 0.02352 R17 0.06275 R18 -0.00455 R19 0.01761 R20 0.05017 R21 -0.04322 R22 -0.08611 R23 0.01872 R24 0.02341 R25 0.51797 R26 -0.11928 R27 0.26223 R28 0.25332 R29 0.00654 R30 -0.00010 A1 0.03046 A2 0.01282 A3 0.00133 A4 -0.08066 A5 0.02400 A6 0.01114 A7 -0.00665 A8 0.01151 A9 -0.03158 A10 0.01556 A11 -0.02090 A12 0.02867 A13 -0.04345 A14 0.00031 A15 0.01999 A16 0.00163 A17 -0.02862 A18 0.04802 A19 -0.01131 A20 -0.06411 A21 -0.04171 A22 0.03118 A23 -0.01681 A24 0.10446 A25 -0.14983 A26 0.05769 A27 0.02033 A28 0.09737 A29 0.03509 A30 -0.05686 A31 0.04799 A32 -0.04186 A33 -0.07130 A34 -0.04897 A35 0.07758 A36 0.03284 A37 0.01562 A38 0.07631 A39 0.07522 A40 -0.00463 A41 -0.01323 A42 0.10436 A43 -0.05262 A44 -0.19889 A45 0.02567 A46 -0.01399 A47 -0.11047 A48 -0.09635 A49 -0.01018 A50 0.21615 A51 0.02019 A52 -0.03489 D1 0.00962 D2 0.03133 D3 0.05347 D4 -0.06250 D5 -0.04079 D6 -0.01865 D7 -0.03935 D8 -0.01764 D9 0.00451 D10 0.03618 D11 0.04872 D12 0.07216 D13 -0.00393 D14 -0.00800 D15 -0.02127 D16 0.03405 D17 0.05977 D18 -0.01492 D19 0.01475 D20 0.04047 D21 -0.03422 D22 -0.01741 D23 0.00831 D24 -0.06638 D25 0.05707 D26 -0.04296 D27 0.06556 D28 -0.03447 D29 0.07104 D30 -0.02899 D31 -0.00714 D32 -0.02020 D33 0.04637 D34 -0.03219 D35 -0.04524 D36 0.02132 D37 0.00953 D38 -0.00353 D39 0.06304 D40 -0.03690 D41 0.01527 D42 0.02204 D43 -0.03240 D44 0.02303 D45 -0.00439 D46 0.03629 D47 0.09172 D48 0.06430 D49 -0.10101 D50 -0.04558 D51 -0.07300 D52 -0.19393 D53 -0.23247 D54 -0.16625 D55 0.07435 D56 0.01918 D57 -0.00956 D58 0.04235 D59 -0.01281 D60 -0.04155 D61 0.03566 D62 -0.01951 D63 -0.04825 D64 0.01014 D65 -0.06361 D66 -0.00824 D67 -0.05079 D68 -0.00069 D69 -0.05968 D70 -0.09058 D71 0.02613 D72 -0.16554 D73 -0.05960 D74 -0.01115 D75 -0.10433 D76 0.08317 D77 0.02001 D78 0.05551 Eigenvalue 2 out of range, new value = 0.046636 Eigenvector: 1 R1 -0.01839 R2 -0.01511 R3 -0.01701 R4 0.02081 R5 0.01230 R6 -0.02976 R7 0.00937 R8 0.00128 R9 -0.01317 R10 0.00693 R11 -0.00387 R12 0.02234 R13 -0.00034 R14 0.01333 R15 0.03585 R16 -0.00110 R17 0.03465 R18 -0.01251 R19 -0.01432 R20 0.00285 R21 -0.00775 R22 -0.01052 R23 0.00133 R24 0.00185 R25 0.05252 R26 -0.01027 R27 0.02412 R28 0.01381 R29 0.00057 R30 0.00112 A1 -0.01506 A2 0.01114 A3 0.00759 A4 -0.01043 A5 0.01717 A6 -0.01048 A7 -0.01412 A8 -0.02025 A9 0.00344 A10 0.02874 A11 -0.00599 A12 0.00597 A13 -0.01784 A14 -0.00161 A15 0.00016 A16 -0.00292 A17 0.00338 A18 0.01864 A19 -0.01670 A20 0.02424 A21 -0.00061 A22 -0.01502 A23 0.00177 A24 0.00720 A25 0.00528 A26 0.01568 A27 -0.01644 A28 -0.00404 A29 -0.01514 A30 0.01239 A31 -0.01266 A32 -0.01389 A33 0.05462 A34 -0.01428 A35 0.00368 A36 -0.01804 A37 0.03219 A38 0.03256 A39 0.01985 A40 0.01695 A41 0.01161 A42 0.01791 A43 0.00659 A44 0.08944 A45 -0.05677 A46 0.04116 A47 0.02060 A48 0.01134 A49 0.03767 A50 -0.04760 A51 0.02629 A52 0.03352 D1 -0.01402 D2 0.00037 D3 -0.00193 D4 -0.02933 D5 -0.01494 D6 -0.01724 D7 -0.03019 D8 -0.01580 D9 -0.01810 D10 -0.21158 D11 -0.21092 D12 -0.20153 D13 -0.04476 D14 -0.06293 D15 -0.05453 D16 0.07164 D17 0.08779 D18 0.06518 D19 0.08811 D20 0.10426 D21 0.08166 D22 0.06523 D23 0.08138 D24 0.05877 D25 0.18993 D26 0.13168 D27 0.17719 D28 0.11894 D29 0.19576 D30 0.13751 D31 -0.05640 D32 -0.06957 D33 -0.04844 D34 -0.07110 D35 -0.08426 D36 -0.06314 D37 -0.04888 D38 -0.06205 D39 -0.04092 D40 0.01876 D41 0.04351 D42 0.03072 D43 -0.01622 D44 -0.00391 D45 0.00933 D46 -0.02483 D47 -0.01252 D48 0.00072 D49 -0.02574 D50 -0.01343 D51 -0.00019 D52 0.07538 D53 0.06121 D54 0.05886 D55 -0.04899 D56 -0.08096 D57 -0.07953 D58 -0.07208 D59 -0.10404 D60 -0.10261 D61 -0.07540 D62 -0.10737 D63 -0.10594 D64 0.05756 D65 0.07534 D66 0.06283 D67 0.24363 D68 0.27616 D69 0.30513 D70 0.04160 D71 0.03601 D72 0.06716 D73 -0.22749 D74 -0.19440 D75 -0.21268 D76 0.20124 D77 0.16867 D78 0.16794 Cosine: 0.456 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.93570 0.06430 Cosine: 0.994 > 0.970 Length: 0.993 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.09855449 RMS(Int)= 0.00504256 Iteration 2 RMS(Cart)= 0.00733485 RMS(Int)= 0.00001839 Iteration 3 RMS(Cart)= 0.00003015 RMS(Int)= 0.00000618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89743 0.00021 0.00045 -0.00036 0.00009 2.89753 R2 2.63988 0.00003 0.00045 -0.00137 -0.00091 2.63896 R3 2.68228 0.00137 0.00058 0.00257 0.00315 2.68542 R4 2.07857 -0.00005 -0.00050 0.00105 0.00055 2.07912 R5 2.92686 -0.00045 -0.00077 -0.00283 -0.00360 2.92326 R6 2.75617 0.00050 0.00052 -0.00615 -0.00563 2.75054 R7 2.09424 -0.00016 -0.00001 0.00190 0.00189 2.09612 R8 2.92690 -0.00024 0.00019 -0.00282 -0.00263 2.92426 R9 2.70155 -0.00060 0.00031 -0.00251 -0.00220 2.69935 R10 2.07818 -0.00022 -0.00011 0.00078 0.00067 2.07885 R11 2.92702 0.00040 0.00003 0.00001 0.00004 2.92706 R12 2.67413 -0.00220 -0.00086 0.00150 0.00065 2.67478 R13 2.07261 -0.00053 0.00005 0.00095 0.00100 2.07361 R14 2.90592 -0.00134 0.00030 0.00367 0.00397 2.90989 R15 2.68874 0.00140 -0.00085 -0.00052 -0.00137 2.68737 R16 2.07094 -0.00032 0.00017 0.00094 0.00111 2.07205 R17 2.73362 -0.00054 -0.00051 0.00150 0.00099 2.73461 R18 2.07094 -0.00043 0.00014 -0.00233 -0.00219 2.06875 R19 2.06488 -0.00073 0.00028 -0.00175 -0.00147 2.06341 R20 1.83587 -0.00086 0.00001 0.00063 0.00064 1.83651 R21 1.91935 0.00062 0.00017 -0.00135 -0.00118 1.91817 R22 1.91777 0.00134 0.00016 -0.00169 -0.00154 1.91623 R23 1.83404 -0.00035 0.00000 0.00016 0.00016 1.83419 R24 1.85367 -0.00216 -0.00016 -0.00473 -0.00489 1.84878 R25 3.08390 -0.00872 -0.00020 0.00051 0.00031 3.08421 R26 2.77974 0.00266 0.00034 0.00089 0.00123 2.78097 R27 3.06778 -0.00482 -0.00011 0.00109 0.00098 3.06877 R28 3.07671 -0.00740 -0.00015 -0.00474 -0.00489 3.07182 R29 1.83326 0.00047 0.00042 0.00162 0.00204 1.83531 R30 1.83485 0.00032 0.00035 0.00088 0.00123 1.83608 A1 1.88344 -0.00011 0.00021 0.00001 0.00022 1.88366 A2 1.93512 -0.00065 -0.00008 0.00120 0.00113 1.93624 A3 1.91452 0.00012 0.00071 0.00267 0.00338 1.91789 A4 1.87114 0.00134 -0.00020 -0.00228 -0.00247 1.86867 A5 1.94633 -0.00067 -0.00067 0.00054 -0.00013 1.94620 A6 1.91300 -0.00003 -0.00001 -0.00219 -0.00221 1.91079 A7 1.89394 0.00060 0.00008 0.00077 0.00084 1.89478 A8 1.89871 -0.00009 0.00059 0.00044 0.00102 1.89974 A9 1.85415 0.00039 0.00034 -0.00113 -0.00080 1.85335 A10 1.93647 -0.00103 -0.00079 -0.00212 -0.00292 1.93356 A11 1.88897 0.00027 0.00022 -0.00221 -0.00198 1.88699 A12 1.98795 -0.00003 -0.00037 0.00422 0.00385 1.99180 A13 1.92902 0.00040 -0.00064 -0.00211 -0.00276 1.92627 A14 1.92807 0.00049 0.00058 0.00595 0.00653 1.93460 A15 1.91951 -0.00052 -0.00001 -0.00300 -0.00302 1.91649 A16 1.88816 0.00012 0.00099 -0.00019 0.00081 1.88897 A17 1.85471 0.00053 -0.00041 -0.00189 -0.00231 1.85240 A18 1.94295 -0.00101 -0.00056 0.00093 0.00036 1.94331 A19 1.95013 0.00082 -0.00014 0.00066 0.00052 1.95065 A20 1.89382 0.00033 -0.00152 -0.00668 -0.00820 1.88562 A21 1.87977 0.00089 0.00049 0.00158 0.00208 1.88185 A22 1.95060 -0.00045 0.00079 0.00228 0.00307 1.95368 A23 1.89042 0.00010 0.00043 -0.00091 -0.00048 1.88994 A24 1.89715 -0.00172 -0.00007 0.00322 0.00315 1.90031 A25 1.95444 0.00258 -0.00123 -0.00368 -0.00491 1.94953 A26 1.95189 -0.00137 0.00084 0.00463 0.00547 1.95736 A27 1.86429 -0.00008 0.00104 0.00175 0.00278 1.86707 A28 1.99070 -0.00134 -0.00015 -0.00096 -0.00110 1.98960 A29 1.88150 -0.00084 -0.00037 -0.00348 -0.00385 1.87764 A30 1.80911 0.00099 0.00000 0.00202 0.00202 1.81114 A31 1.89080 -0.00033 0.00055 0.00245 0.00301 1.89380 A32 1.88427 0.00062 -0.00002 -0.00001 -0.00002 1.88424 A33 1.95024 0.00104 -0.00204 -0.00227 -0.00430 1.94594 A34 1.92582 0.00076 0.00050 -0.00536 -0.00486 1.92096 A35 1.91883 -0.00164 0.00078 0.00164 0.00242 1.92126 A36 1.89378 -0.00039 0.00020 0.00335 0.00357 1.89735 A37 1.88150 -0.00058 -0.00120 -0.00141 -0.00261 1.87889 A38 1.95032 -0.00121 -0.00078 0.00546 0.00466 1.95498 A39 1.92817 -0.00168 -0.00058 0.00441 0.00381 1.93198 A40 1.91125 0.00022 -0.00052 0.00637 0.00581 1.91706 A41 1.88535 0.00033 -0.00037 0.00123 0.00086 1.88621 A42 1.84239 -0.00162 -0.00016 0.00897 0.00881 1.85120 A43 2.00288 0.00114 0.00070 0.00020 0.00088 2.00375 A44 2.09891 0.00438 -0.00267 0.00563 0.00296 2.10187 A45 1.95282 -0.00158 0.00114 -0.00441 -0.00327 1.94955 A46 1.86091 0.00119 -0.00060 0.00042 -0.00020 1.86071 A47 1.81795 0.00276 -0.00100 0.00190 0.00090 1.81885 A48 2.04053 0.00192 -0.00101 -0.00204 -0.00307 2.03746 A49 2.05651 0.00074 -0.00112 0.00185 0.00073 2.05724 A50 1.70527 -0.00505 0.00266 0.00346 0.00610 1.71137 A51 1.94684 -0.00186 -0.00341 -0.01170 -0.01512 1.93173 A52 1.91562 -0.00002 -0.00316 -0.00243 -0.00559 1.91003 D1 -3.07971 -0.00007 -0.00009 0.00006 -0.00002 -3.07973 D2 -0.97111 -0.00101 -0.00066 -0.00179 -0.00245 -0.97356 D3 1.17583 -0.00087 -0.00056 0.00285 0.00229 1.17812 D4 -1.03538 0.00112 -0.00024 -0.00201 -0.00224 -1.03763 D5 1.07321 0.00018 -0.00081 -0.00386 -0.00467 1.06854 D6 -3.06303 0.00032 -0.00071 0.00077 0.00006 -3.06297 D7 1.07985 0.00074 0.00017 -0.00221 -0.00204 1.07781 D8 -3.09474 -0.00020 -0.00040 -0.00406 -0.00446 -3.09920 D9 -0.94780 -0.00006 -0.00031 0.00057 0.00027 -0.94753 D10 -3.06933 -0.00106 -0.00396 -0.04767 -0.05162 -3.12095 D11 1.12853 -0.00096 -0.00388 -0.04785 -0.05172 1.07681 D12 -0.96552 -0.00138 -0.00335 -0.04404 -0.04739 -1.01291 D13 1.08252 -0.00030 -0.00225 -0.00941 -0.01166 1.07086 D14 3.13437 0.00001 -0.00215 -0.01009 -0.01224 3.12213 D15 -1.03361 -0.00001 -0.00308 -0.01207 -0.01515 -1.04875 D16 0.93677 -0.00043 0.00185 0.00611 0.00796 0.94472 D17 -1.15236 -0.00115 0.00065 0.00387 0.00452 -1.14784 D18 2.97922 0.00014 0.00097 0.00071 0.00169 2.98091 D19 -1.14833 -0.00008 0.00156 0.00636 0.00793 -1.14040 D20 3.04574 -0.00080 0.00036 0.00413 0.00449 3.05023 D21 0.89413 0.00049 0.00068 0.00097 0.00166 0.89579 D22 2.94179 0.00047 0.00240 0.00402 0.00642 2.94821 D23 0.85267 -0.00025 0.00120 0.00178 0.00298 0.85565 D24 -1.29894 0.00104 0.00152 -0.00137 0.00015 -1.29879 D25 3.09466 -0.00110 -0.00036 0.06857 0.06822 -3.12030 D26 0.96211 0.00065 0.00123 0.05353 0.05475 1.01686 D27 -1.10630 -0.00104 -0.00038 0.06851 0.06814 -1.03816 D28 3.04434 0.00070 0.00121 0.05346 0.05466 3.09900 D29 1.03029 -0.00150 -0.00095 0.06706 0.06611 1.09640 D30 -1.10226 0.00024 0.00063 0.05202 0.05264 -1.04962 D31 -0.85719 -0.00001 -0.00108 -0.00197 -0.00304 -0.86024 D32 1.30116 0.00019 -0.00122 -0.00333 -0.00455 1.29661 D33 -2.93128 -0.00118 -0.00184 -0.00223 -0.00407 -2.93536 D34 1.25580 0.00091 -0.00012 0.00394 0.00382 1.25962 D35 -2.86903 0.00112 -0.00026 0.00258 0.00232 -2.86672 D36 -0.81829 -0.00025 -0.00088 0.00367 0.00279 -0.81550 D37 -2.93928 0.00008 -0.00049 0.00390 0.00341 -2.93586 D38 -0.78093 0.00028 -0.00063 0.00254 0.00191 -0.77902 D39 1.26982 -0.00109 -0.00125 0.00363 0.00238 1.27220 D40 -1.15191 0.00079 -0.00034 0.03539 0.03504 -1.11687 D41 3.01768 -0.00008 -0.00056 0.03448 0.03392 3.05161 D42 0.98603 -0.00022 -0.00034 0.03637 0.03603 1.02206 D43 -1.41063 0.00036 -0.00021 -0.00389 -0.00410 -1.41473 D44 0.84862 -0.00045 -0.00075 -0.00439 -0.00514 0.84347 D45 2.81653 -0.00000 0.00029 0.00129 0.00158 2.81811 D46 2.74660 -0.00032 0.00129 0.00265 0.00394 2.75054 D47 -1.27734 -0.00113 0.00075 0.00215 0.00289 -1.27445 D48 0.69057 -0.00069 0.00179 0.00783 0.00962 0.70019 D49 0.65713 0.00201 0.00060 -0.00213 -0.00154 0.65559 D50 2.91637 0.00120 0.00006 -0.00263 -0.00258 2.91379 D51 -1.39890 0.00165 0.00110 0.00305 0.00414 -1.39476 D52 -1.25712 0.00372 0.00366 -0.09572 -0.09206 -1.34918 D53 0.90095 0.00469 0.00295 -0.09806 -0.09511 0.80584 D54 2.98646 0.00342 0.00394 -0.09569 -0.09175 2.89471 D55 3.05681 -0.00137 -0.00152 0.05508 0.05356 3.11037 D56 -1.14075 -0.00029 -0.00062 0.05006 0.04943 -1.09132 D57 0.94039 0.00025 -0.00157 0.05283 0.05125 0.99164 D58 0.81796 -0.00059 -0.00148 0.05271 0.05123 0.86919 D59 2.90359 0.00049 -0.00058 0.04768 0.04710 2.95069 D60 -1.29846 0.00103 -0.00153 0.05045 0.04892 -1.24954 D61 -1.18065 -0.00052 -0.00117 0.05297 0.05181 -1.12884 D62 0.90498 0.00056 -0.00027 0.04795 0.04768 0.95266 D63 2.98611 0.00110 -0.00122 0.05072 0.04950 3.03561 D64 -0.97346 0.00016 0.00238 0.01163 0.01402 -0.95945 D65 1.26669 0.00139 0.00128 0.00978 0.01106 1.27775 D66 -2.97556 0.00033 0.00077 0.00637 0.00713 -2.96843 D67 2.61076 0.00073 -0.00221 0.12423 0.12201 2.73278 D68 0.55145 -0.00026 -0.00280 0.12584 0.12304 0.67449 D69 -1.53672 0.00078 -0.00388 0.12402 0.12015 -1.41658 D70 2.75932 0.00161 -0.00050 0.03579 0.03529 2.79461 D71 0.50822 -0.00065 0.00046 0.04124 0.04169 0.54991 D72 -1.28401 0.00348 -0.00189 0.03664 0.03475 -1.24925 D73 1.10055 0.00166 -0.00192 0.12527 0.12334 1.22389 D74 -1.09866 0.00136 -0.00221 0.13235 0.13014 -0.96852 D75 2.97398 0.00310 -0.00220 0.12863 0.12643 3.10041 D76 -0.93049 -0.00131 0.00286 -0.14210 -0.13923 -1.06971 D77 1.24434 -0.00064 0.00282 -0.14511 -0.14230 1.10204 D78 -2.83954 -0.00162 0.00291 -0.14407 -0.14116 -2.98071 Item Value Threshold Converged? Maximum Force 0.008717 0.002500 NO RMS Force 0.001593 0.001667 YES Maximum Displacement 0.612756 0.010000 NO RMS Displacement 0.099462 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533305 0.000000 3 C 2.500831 1.546921 0.000000 4 C 2.893017 2.540432 1.547452 0.000000 5 C 2.395314 2.920181 2.563454 1.548934 0.000000 6 C 3.096449 3.825227 3.274200 2.556194 1.539850 7 O 1.396478 2.370496 3.719563 4.157393 3.575966 8 N 2.431349 1.455522 2.471737 3.013190 3.487916 9 O 2.961491 2.450702 1.428437 2.412058 3.051699 10 O 3.618823 3.037870 2.398853 1.415432 2.457801 11 O 1.421065 2.434707 2.890094 2.466259 1.422095 12 O 3.548528 4.688917 4.502746 3.810099 2.424839 13 P 5.098548 6.223095 5.898240 5.194363 3.938928 14 O 5.706987 7.023543 6.960098 6.369723 4.986873 15 O 5.545660 6.431670 5.852991 5.368405 4.468348 16 O 6.034725 6.992715 6.445788 5.416893 4.294501 17 H 1.100225 2.170077 2.746804 3.250131 2.663323 18 H 2.128325 1.109221 2.165743 3.482031 3.882944 19 H 3.457101 2.180916 1.100080 2.133289 3.472026 20 H 3.815264 3.467654 2.153625 1.097308 2.160977 21 H 3.271049 3.804084 3.462746 2.143172 1.096484 22 H 4.088870 4.599073 3.741281 2.788541 2.146888 23 H 2.955591 3.563874 2.984487 2.795759 2.189874 24 H 1.928137 3.219699 4.419208 4.667502 3.782991 25 H 3.340161 2.063094 2.698651 3.379130 4.195559 26 H 2.624805 2.046929 3.363867 3.907922 4.108375 27 H 3.340736 2.640037 1.960282 3.257801 3.930315 28 H 3.218584 2.769327 2.670101 1.930554 2.491369 29 H 5.326798 6.224605 5.757372 5.526470 4.670177 30 H 6.071718 7.078402 6.644247 5.498249 4.278832 6 7 8 9 10 6 C 0.000000 7 O 4.312015 0.000000 8 N 4.755050 2.743238 0.000000 9 O 3.050794 4.240826 3.723647 0.000000 10 O 3.775071 4.611412 2.800669 3.617250 0.000000 11 O 2.484860 2.265925 2.864537 3.521796 3.046472 12 O 1.447095 4.431407 5.541742 4.291183 4.858918 13 P 2.673971 5.929906 7.152112 5.435746 6.284447 14 O 3.885686 6.250378 7.926173 6.508023 7.412406 15 O 2.944847 6.554870 7.561570 5.047340 6.634807 16 O 3.230705 6.962697 7.752083 6.139871 6.318058 17 H 2.771228 2.070584 3.386648 2.632847 4.283541 18 H 4.536680 2.642086 2.160678 2.609287 4.050498 19 H 4.252251 4.529293 2.664152 2.096298 2.480853 20 H 2.614099 5.147760 4.041880 2.533476 2.052482 21 H 2.143224 4.250655 4.052373 4.072341 2.543118 22 H 1.094735 5.348247 5.452599 3.471738 3.926923 23 H 1.091912 4.217966 4.748311 2.338071 4.170846 24 H 4.317812 0.971841 3.638257 4.788768 5.201201 25 H 5.447484 3.688062 1.015053 3.990099 2.957046 26 H 5.345223 2.382572 1.014026 4.484200 3.696070 27 H 3.934471 4.440912 3.936542 0.970613 4.320062 28 H 3.986521 3.981205 2.211331 3.984181 0.978333 29 H 3.165456 6.272970 7.458091 4.814429 6.863888 30 H 3.515705 6.894593 7.678446 6.535493 6.225394 11 12 13 14 15 11 O 0.000000 12 O 2.813021 0.000000 13 P 4.444250 1.632096 0.000000 14 O 5.142997 2.570149 1.471628 0.000000 15 O 5.177699 2.610786 1.623922 2.636892 0.000000 16 O 5.106204 2.570768 1.625535 2.654181 2.453411 17 H 2.067052 3.169495 4.548534 5.133014 4.790412 18 H 3.352541 5.359007 6.804356 7.523953 6.856371 19 H 3.838981 5.541408 6.904955 8.019767 6.781824 20 H 3.375798 3.999730 5.133483 6.454467 5.071572 21 H 1.991722 2.679437 4.050694 5.083148 4.820314 22 H 3.385223 2.092714 2.792107 4.204001 2.820895 23 H 2.868470 2.090777 3.098992 4.207740 2.908299 24 H 2.440243 4.115373 5.506543 5.627211 6.278183 25 H 3.789679 6.374458 7.959971 8.815596 8.254972 26 H 3.171638 5.927655 7.546857 8.158655 8.070272 27 H 4.186496 5.078189 6.184961 7.165095 5.704647 28 H 2.611316 4.862667 6.392401 7.374757 6.923638 29 H 5.203241 2.868295 2.166630 2.848066 0.971202 30 H 4.984580 2.733200 2.153490 2.899604 3.327148 16 17 18 19 20 16 O 0.000000 17 H 5.672325 0.000000 18 H 7.726734 2.415135 0.000000 19 H 7.335595 3.785553 2.593204 0.000000 20 H 5.159925 3.945421 4.273840 2.519970 0.000000 21 H 4.049374 3.657158 4.839190 4.221359 2.588729 22 H 2.834515 3.802491 5.337649 4.557687 2.422544 23 H 3.944972 2.320246 4.040955 3.981306 2.826356 24 H 6.620725 2.299777 3.506411 5.322375 5.601606 25 H 8.486883 4.194144 2.506169 2.459456 4.279238 26 H 8.250351 3.625504 2.471535 3.623002 4.970309 27 H 7.001559 2.962344 2.382659 2.334850 3.426271 28 H 6.542965 4.072620 3.833727 2.887755 2.832235 29 H 3.339911 4.437886 6.503698 6.708817 5.320932 30 H 0.971612 5.863332 7.894907 7.528963 5.359000 21 22 23 24 25 21 H 0.000000 22 H 2.406934 0.000000 23 H 3.065101 1.776969 0.000000 24 H 4.359679 5.389375 4.299574 0.000000 25 H 4.732436 6.031724 5.386469 4.613549 0.000000 26 H 4.627338 6.147738 5.338153 3.271483 1.660490 27 H 4.973805 4.401206 3.111954 5.054501 4.084638 28 H 2.536801 4.347269 4.414556 4.572308 2.553866 29 H 5.201857 3.294383 2.817807 5.993730 8.155521 30 H 3.821727 3.222686 4.390941 6.515041 8.442922 26 27 28 29 30 26 H 0.000000 27 H 4.610711 0.000000 28 H 2.961516 4.622173 0.000000 29 H 7.914130 5.340927 7.106664 0.000000 30 H 8.122828 7.427258 6.355574 4.146229 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688204 1.316609 0.288737 2 6 0 2.909296 0.447701 0.612710 3 6 0 2.434455 -1.008960 0.826323 4 6 0 1.617073 -1.493546 -0.395017 5 6 0 0.522211 -0.473393 -0.794722 6 6 0 -0.730556 -0.606510 0.090712 7 8 0 2.140440 2.609961 0.018786 8 7 0 3.850095 0.527078 -0.495054 9 8 0 1.606627 -1.108801 1.986135 10 8 0 2.520294 -1.742744 -1.455932 11 8 0 1.030474 0.851894 -0.882099 12 8 0 -1.687216 0.401635 -0.312437 13 15 0 -3.277901 0.200669 -0.007358 14 8 0 -4.006285 1.478610 -0.052219 15 8 0 -3.382185 -0.651734 1.370922 16 8 0 -3.736457 -0.971876 -1.035574 17 1 0 0.984603 1.303593 1.134475 18 1 0 3.310235 0.824526 1.575842 19 1 0 3.304722 -1.678176 0.896755 20 1 0 1.125928 -2.434978 -0.118309 21 1 0 0.226599 -0.707961 -1.824221 22 1 0 -1.149650 -1.605719 -0.065444 23 1 0 -0.486883 -0.490304 1.148725 24 1 0 1.362175 3.161429 -0.167391 25 1 0 4.671254 -0.048782 -0.338798 26 1 0 4.129729 1.487803 -0.659551 27 1 0 2.145639 -0.883072 2.761120 28 1 0 2.758435 -0.866549 -1.820222 29 1 0 -3.101633 -0.113521 2.129111 30 1 0 -3.592931 -0.674830 -1.949464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8933190 0.2471412 0.2315918 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1448.4257650592 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98563426 A.U. after 13 cycles Convg = 0.7457D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010120542 RMS 0.001749985 Step number 25 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.24D-01 RLast= 4.91D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -21.80539 0.00156 0.00251 0.00350 0.00499 Eigenvalues --- 0.00636 0.00991 0.01301 0.01384 0.02217 Eigenvalues --- 0.03269 0.03389 0.04058 0.04378 0.04749 Eigenvalues --- 0.04831 0.04953 0.05055 0.05373 0.05556 Eigenvalues --- 0.05603 0.05730 0.05896 0.06148 0.06302 Eigenvalues --- 0.06519 0.06904 0.07309 0.07663 0.08951 Eigenvalues --- 0.09466 0.10390 0.11029 0.11815 0.13760 Eigenvalues --- 0.14075 0.14180 0.14345 0.14950 0.15954 Eigenvalues --- 0.15999 0.16036 0.16160 0.16396 0.16841 Eigenvalues --- 0.17101 0.17427 0.18559 0.19122 0.21162 Eigenvalues --- 0.21378 0.22458 0.24239 0.25238 0.25792 Eigenvalues --- 0.26529 0.28428 0.28768 0.29491 0.33068 Eigenvalues --- 0.34343 0.34364 0.34406 0.34442 0.34584 Eigenvalues --- 0.34944 0.35011 0.36915 0.37540 0.39193 Eigenvalues --- 0.40707 0.41471 0.43921 0.44259 0.45298 Eigenvalues --- 0.51277 0.51412 0.51633 0.56389 0.62538 Eigenvalues --- 0.77288 0.79117 0.98516 0.998431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 21.805394 Eigenvector: 1 R1 0.00548 R2 -0.00709 R3 -0.04907 R4 0.00385 R5 -0.02157 R6 -0.07237 R7 0.02980 R8 -0.02594 R9 0.01191 R10 0.01697 R11 -0.02598 R12 0.09945 R13 0.03155 R14 0.09088 R15 -0.08222 R16 0.02382 R17 0.06074 R18 -0.00313 R19 0.01833 R20 0.04944 R21 -0.04246 R22 -0.08538 R23 0.01845 R24 0.02152 R25 0.51268 R26 -0.11652 R27 0.25954 R28 0.25287 R29 0.00866 R30 0.00205 A1 0.03192 A2 0.01136 A3 0.00114 A4 -0.08068 A5 0.02289 A6 0.01213 A7 -0.00591 A8 0.01314 A9 -0.03235 A10 0.01280 A11 -0.02052 A12 0.02955 A13 -0.04426 A14 0.00154 A15 0.01940 A16 0.00178 A17 -0.02830 A18 0.04738 A19 -0.00958 A20 -0.06691 A21 -0.04161 A22 0.03180 A23 -0.01730 A24 0.10502 A25 -0.15023 A26 0.05663 A27 0.02110 A28 0.09909 A29 0.03453 A30 -0.05745 A31 0.04796 A32 -0.04139 A33 -0.07255 A34 -0.04870 A35 0.07836 A36 0.03278 A37 0.01434 A38 0.07543 A39 0.07362 A40 -0.00569 A41 -0.01396 A42 0.10278 A43 -0.05170 A44 -0.20301 A45 0.02921 A46 -0.01747 A47 -0.11342 A48 -0.09782 A49 -0.01259 A50 0.22179 A51 0.01923 A52 -0.03628 D1 0.01035 D2 0.03012 D3 0.05375 D4 -0.06175 D5 -0.04198 D6 -0.01835 D7 -0.03833 D8 -0.01856 D9 0.00507 D10 0.04006 D11 0.05355 D12 0.07626 D13 -0.00357 D14 -0.00674 D15 -0.02043 D16 0.03320 D17 0.05886 D18 -0.01581 D19 0.01310 D20 0.03876 D21 -0.03591 D22 -0.01852 D23 0.00714 D24 -0.06753 D25 0.05475 D26 -0.04512 D27 0.06346 D28 -0.03642 D29 0.06791 D30 -0.03197 D31 -0.00676 D32 -0.01948 D33 0.04644 D34 -0.03088 D35 -0.04359 D36 0.02233 D37 0.01031 D38 -0.00240 D39 0.06352 D40 -0.03757 D41 0.01496 D42 0.02162 D43 -0.03316 D44 0.02282 D45 -0.00494 D46 0.03749 D47 0.09347 D48 0.06571 D49 -0.10102 D50 -0.04504 D51 -0.07280 D52 -0.19644 D53 -0.23435 D54 -0.16692 D55 0.07504 D56 0.02033 D57 -0.00871 D58 0.04364 D59 -0.01107 D60 -0.04011 D61 0.03759 D62 -0.01712 D63 -0.04616 D64 0.00944 D65 -0.06423 D66 -0.00904 D67 -0.05388 D68 -0.00430 D69 -0.06355 D70 -0.09086 D71 0.02733 D72 -0.16820 D73 -0.05543 D74 -0.00869 D75 -0.10190 D76 0.07876 D77 0.01633 D78 0.05376 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.87518 0.60748 0.02155 -0.75013 0.24591 Cosine: 0.955 > 0.670 Length: 0.857 GDIIS step was calculated using 5 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.13025621 RMS(Int)= 0.00909784 Iteration 2 RMS(Cart)= 0.02671646 RMS(Int)= 0.00023561 Iteration 3 RMS(Cart)= 0.00049345 RMS(Int)= 0.00001943 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001943 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89753 0.00005 -0.00164 0.00026 -0.00140 2.89613 R2 2.63896 0.00037 0.00276 -0.00287 -0.00011 2.63885 R3 2.68542 0.00115 0.00399 -0.00048 0.00351 2.68894 R4 2.07912 -0.00008 -0.00153 0.00131 -0.00022 2.07890 R5 2.92326 0.00099 -0.00108 0.00024 -0.00085 2.92241 R6 2.75054 0.00133 0.00455 -0.00494 -0.00039 2.75015 R7 2.09612 -0.00031 -0.00204 0.00198 -0.00006 2.09607 R8 2.92426 0.00085 0.00276 -0.00151 0.00124 2.92550 R9 2.69935 -0.00045 -0.00008 -0.00225 -0.00233 2.69702 R10 2.07885 -0.00030 -0.00052 0.00091 0.00038 2.07923 R11 2.92706 0.00022 0.00114 -0.00005 0.00110 2.92816 R12 2.67478 -0.00192 -0.00009 0.00052 0.00043 2.67521 R13 2.07361 -0.00093 -0.00083 -0.00017 -0.00100 2.07261 R14 2.90989 -0.00287 0.00582 -0.00092 0.00490 2.91479 R15 2.68737 0.00204 -0.00280 0.00149 -0.00131 2.68606 R16 2.07205 -0.00056 0.00024 -0.00014 0.00010 2.07216 R17 2.73461 -0.00172 -0.00203 0.00227 0.00024 2.73486 R18 2.06875 0.00051 -0.00159 -0.00093 -0.00251 2.06624 R19 2.06341 -0.00056 0.00143 -0.00192 -0.00049 2.06292 R20 1.83651 -0.00099 0.00058 0.00040 0.00099 1.83750 R21 1.91817 0.00083 0.00014 -0.00104 -0.00090 1.91727 R22 1.91623 0.00169 0.00025 -0.00152 -0.00127 1.91496 R23 1.83419 -0.00035 0.00004 0.00016 0.00020 1.83439 R24 1.84878 -0.00159 0.00108 -0.00291 -0.00183 1.84695 R25 3.08421 -0.01012 -0.00236 0.00807 0.00571 3.08992 R26 2.78097 0.00245 0.00008 -0.00055 -0.00046 2.78051 R27 3.06877 -0.00564 0.00116 0.00085 0.00201 3.07078 R28 3.07182 -0.00612 0.00086 -0.00157 -0.00070 3.07111 R29 1.83531 -0.00033 -0.00097 0.00106 0.00008 1.83539 R30 1.83608 -0.00013 -0.00136 0.00078 -0.00058 1.83550 A1 1.88366 -0.00050 -0.00033 0.00121 0.00087 1.88453 A2 1.93624 -0.00021 -0.00074 -0.00144 -0.00218 1.93407 A3 1.91789 -0.00006 0.00347 0.00069 0.00415 1.92204 A4 1.86867 0.00177 -0.00019 -0.00081 -0.00100 1.86767 A5 1.94620 -0.00058 -0.00058 0.00137 0.00078 1.94698 A6 1.91079 -0.00039 -0.00171 -0.00104 -0.00275 1.90804 A7 1.89478 -0.00010 0.00190 -0.00067 0.00124 1.89602 A8 1.89974 -0.00039 0.00017 -0.00122 -0.00105 1.89868 A9 1.85335 0.00072 0.00005 -0.00182 -0.00177 1.85158 A10 1.93356 0.00028 -0.00006 -0.00023 -0.00029 1.93327 A11 1.88699 0.00023 0.00250 -0.00188 0.00062 1.88761 A12 1.99180 -0.00071 -0.00429 0.00553 0.00123 1.99303 A13 1.92627 0.00101 0.00047 -0.00546 -0.00501 1.92126 A14 1.93460 -0.00013 -0.00090 0.00383 0.00294 1.93754 A15 1.91649 -0.00042 0.00105 -0.00137 -0.00037 1.91611 A16 1.88897 -0.00010 0.00254 0.00167 0.00421 1.89317 A17 1.85240 0.00056 -0.00293 -0.00274 -0.00568 1.84672 A18 1.94331 -0.00086 -0.00026 0.00371 0.00347 1.94678 A19 1.95065 0.00023 0.00048 0.00087 0.00138 1.95204 A20 1.88562 0.00135 0.00152 -0.00455 -0.00306 1.88256 A21 1.88185 0.00109 -0.00073 0.00390 0.00318 1.88503 A22 1.95368 -0.00053 0.00249 -0.00225 0.00025 1.95393 A23 1.88994 0.00012 -0.00243 0.00024 -0.00221 1.88773 A24 1.90031 -0.00229 -0.00152 0.00211 0.00060 1.90091 A25 1.94953 0.00286 -0.00546 -0.00191 -0.00737 1.94217 A26 1.95736 -0.00116 0.00202 0.00202 0.00402 1.96137 A27 1.86707 -0.00032 -0.00045 -0.00166 -0.00209 1.86498 A28 1.98960 -0.00178 -0.00309 0.00370 0.00059 1.99019 A29 1.87764 -0.00082 0.00789 -0.00327 0.00463 1.88228 A30 1.81114 0.00114 0.00016 0.00064 0.00080 1.81193 A31 1.89380 -0.00267 0.00665 -0.00368 0.00294 1.89674 A32 1.88424 0.00118 0.00129 -0.00503 -0.00376 1.88048 A33 1.94594 0.00201 -0.01182 0.00534 -0.00647 1.93947 A34 1.92096 0.00129 0.00402 0.00178 0.00576 1.92672 A35 1.92126 -0.00072 -0.00900 0.00270 -0.00631 1.91495 A36 1.89735 -0.00101 0.00917 -0.00122 0.00798 1.90534 A37 1.87889 -0.00049 -0.00394 0.00150 -0.00244 1.87645 A38 1.95498 -0.00144 -0.00379 0.00676 0.00303 1.95801 A39 1.93198 -0.00156 -0.00018 0.00267 0.00255 1.93453 A40 1.91706 0.00016 -0.00131 0.00603 0.00482 1.92188 A41 1.88621 0.00019 -0.00016 -0.00013 -0.00028 1.88592 A42 1.85120 -0.00243 -0.00087 -0.00330 -0.00417 1.84704 A43 2.00375 0.00108 -0.00159 -0.00141 -0.00298 2.00077 A44 2.10187 0.00188 -0.01088 0.00269 -0.00819 2.09368 A45 1.94955 -0.00155 0.00165 -0.01309 -0.01143 1.93812 A46 1.86071 0.00086 0.00231 0.00562 0.00793 1.86864 A47 1.81885 0.00347 0.00168 0.00293 0.00463 1.82348 A48 2.03746 0.00276 -0.00130 0.00585 0.00457 2.04203 A49 2.05724 0.00095 -0.00058 0.01039 0.00982 2.06706 A50 1.71137 -0.00666 -0.00373 -0.01115 -0.01487 1.69651 A51 1.93173 -0.00121 -0.00999 0.00083 -0.00916 1.92257 A52 1.91003 0.00062 -0.00991 0.00673 -0.00318 1.90685 D1 -3.07973 -0.00045 -0.00017 -0.00787 -0.00804 -3.08777 D2 -0.97356 -0.00040 0.00100 -0.00927 -0.00827 -0.98183 D3 1.17812 -0.00104 -0.00403 -0.00442 -0.00845 1.16967 D4 -1.03763 0.00127 -0.00101 -0.00893 -0.00995 -1.04758 D5 1.06854 0.00132 0.00016 -0.01034 -0.01018 1.05836 D6 -3.06297 0.00068 -0.00487 -0.00549 -0.01036 -3.07333 D7 1.07781 0.00061 -0.00134 -0.01072 -0.01206 1.06575 D8 -3.09920 0.00066 -0.00017 -0.01212 -0.01230 -3.11150 D9 -0.94753 0.00002 -0.00520 -0.00727 -0.01247 -0.96000 D10 -3.12095 -0.00057 -0.02244 0.00991 -0.01253 -3.13348 D11 1.07681 -0.00103 -0.02128 0.01140 -0.00988 1.06692 D12 -1.01291 -0.00133 -0.01873 0.01238 -0.00634 -1.01925 D13 1.07086 0.00024 0.00171 -0.00167 0.00004 1.07090 D14 3.12213 0.00058 0.00079 -0.00149 -0.00070 3.12143 D15 -1.04875 0.00071 -0.00101 -0.00091 -0.00193 -1.05068 D16 0.94472 -0.00079 -0.00291 0.00984 0.00692 0.95165 D17 -1.14784 -0.00124 -0.00580 0.00884 0.00304 -1.14480 D18 2.98091 0.00024 -0.00558 0.00247 -0.00313 2.97778 D19 -1.14040 -0.00041 -0.00429 0.01190 0.00761 -1.13279 D20 3.05023 -0.00086 -0.00718 0.01091 0.00373 3.05395 D21 0.89579 0.00061 -0.00696 0.00453 -0.00244 0.89335 D22 2.94821 0.00013 -0.00057 0.00638 0.00581 2.95402 D23 0.85565 -0.00032 -0.00346 0.00539 0.00192 0.85758 D24 -1.29879 0.00116 -0.00324 -0.00099 -0.00424 -1.30303 D25 -3.12030 -0.00123 -0.03029 0.03476 0.00444 -3.11586 D26 1.01686 0.00072 -0.02610 0.02021 -0.00586 1.01099 D27 -1.03816 -0.00143 -0.02787 0.03303 0.00513 -1.03303 D28 3.09900 0.00052 -0.02367 0.01848 -0.00517 3.09383 D29 1.09640 -0.00143 -0.02777 0.03442 0.00663 1.10303 D30 -1.04962 0.00052 -0.02358 0.01987 -0.00367 -1.05330 D31 -0.86024 0.00017 0.00635 -0.00491 0.00143 -0.85880 D32 1.29661 0.00059 0.01087 -0.01034 0.00053 1.29714 D33 -2.93536 -0.00080 0.00950 -0.00819 0.00131 -2.93405 D34 1.25962 0.00056 0.00714 -0.00249 0.00464 1.26427 D35 -2.86672 0.00098 0.01166 -0.00792 0.00374 -2.86297 D36 -0.81550 -0.00041 0.01029 -0.00577 0.00452 -0.81098 D37 -2.93586 -0.00020 0.00658 0.00125 0.00780 -2.92806 D38 -0.77902 0.00022 0.01110 -0.00418 0.00690 -0.77212 D39 1.27220 -0.00117 0.00973 -0.00203 0.00768 1.27988 D40 -1.11687 0.00085 -0.00212 0.00671 0.00461 -1.11226 D41 3.05161 -0.00025 -0.00376 0.01002 0.00626 3.05787 D42 1.02206 -0.00038 -0.00158 0.01026 0.00867 1.03073 D43 -1.41473 0.00045 0.00411 -0.00591 -0.00179 -1.41651 D44 0.84347 -0.00052 -0.00310 -0.00074 -0.00386 0.83962 D45 2.81811 0.00006 -0.00216 0.00009 -0.00208 2.81603 D46 2.75054 -0.00108 0.00004 0.00095 0.00100 2.75153 D47 -1.27445 -0.00206 -0.00717 0.00612 -0.00108 -1.27552 D48 0.70019 -0.00147 -0.00623 0.00695 0.00070 0.70089 D49 0.65559 0.00201 0.00197 -0.00044 0.00154 0.65713 D50 2.91379 0.00103 -0.00524 0.00473 -0.00053 2.91326 D51 -1.39476 0.00162 -0.00430 0.00556 0.00125 -1.39351 D52 -1.34918 0.00442 0.01256 0.04085 0.05340 -1.29578 D53 0.80584 0.00530 0.01587 0.03730 0.05318 0.85902 D54 2.89471 0.00361 0.01341 0.03758 0.05099 2.94569 D55 3.11037 -0.00116 -0.04474 0.02263 -0.02207 3.08830 D56 -1.09132 -0.00044 -0.03560 0.01985 -0.01568 -1.10700 D57 0.99164 0.00025 -0.03046 0.01833 -0.01209 0.97955 D58 0.86919 -0.00055 -0.03994 0.01831 -0.02167 0.84752 D59 2.95069 0.00017 -0.03080 0.01553 -0.01528 2.93541 D60 -1.24954 0.00086 -0.02566 0.01401 -0.01169 -1.26123 D61 -1.12884 -0.00044 -0.04346 0.01756 -0.02592 -1.15476 D62 0.95266 0.00027 -0.03432 0.01478 -0.01953 0.93312 D63 3.03561 0.00097 -0.02917 0.01326 -0.01594 3.01967 D64 -0.95945 -0.00027 -0.00032 0.00579 0.00547 -0.95397 D65 1.27775 0.00116 -0.00885 0.00813 -0.00075 1.27700 D66 -2.96843 -0.00001 -0.00079 0.00645 0.00562 -2.96281 D67 2.73278 0.00032 -0.10619 -0.11604 -0.22222 2.51056 D68 0.67449 -0.00027 -0.11392 -0.10880 -0.22273 0.45176 D69 -1.41658 0.00063 -0.12215 -0.11011 -0.23225 -1.64883 D70 2.79461 0.00154 -0.02648 -0.02557 -0.05206 2.74255 D71 0.54991 -0.00156 -0.02770 -0.02812 -0.05581 0.49410 D72 -1.24925 0.00419 -0.02499 -0.01884 -0.04384 -1.29310 D73 1.22389 0.00146 0.02214 0.04738 0.06955 1.29344 D74 -0.96852 0.00081 0.01894 0.05592 0.07486 -0.89366 D75 3.10041 0.00300 0.02315 0.04790 0.07103 -3.11175 D76 -1.06971 -0.00158 0.00883 -0.00187 0.00696 -1.06275 D77 1.10204 -0.00016 0.01202 -0.00973 0.00230 1.10434 D78 -2.98071 -0.00120 0.00723 -0.00497 0.00224 -2.97847 Item Value Threshold Converged? Maximum Force 0.010121 0.002500 NO RMS Force 0.001750 0.001667 NO Maximum Displacement 0.783507 0.010000 NO RMS Displacement 0.151843 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532566 0.000000 3 C 2.500985 1.546473 0.000000 4 C 2.892268 2.536171 1.548109 0.000000 5 C 2.394010 2.915603 2.565681 1.549517 0.000000 6 C 3.096080 3.822222 3.272090 2.552410 1.542443 7 O 1.396420 2.370584 3.720076 4.157940 3.574593 8 N 2.429660 1.455317 2.470952 3.002733 3.473408 9 O 2.962579 2.451804 1.427202 2.415278 3.060398 10 O 3.619176 3.030519 2.396921 1.415661 2.458687 11 O 1.422924 2.433770 2.895044 2.469507 1.421403 12 O 3.532951 4.674245 4.493338 3.809665 2.429637 13 P 5.148082 6.261093 5.921673 5.149340 3.884525 14 O 5.773083 7.072772 6.977472 6.351879 4.977151 15 O 5.749836 6.605477 5.953668 5.307073 4.412567 16 O 5.942357 6.912563 6.421914 5.310513 4.138348 17 H 1.100107 2.172369 2.744932 3.245931 2.659997 18 H 2.126306 1.109190 2.165794 3.479919 3.881602 19 H 3.456740 2.180398 1.100282 2.129644 3.470334 20 H 3.813304 3.465506 2.156195 1.096780 2.159452 21 H 3.270978 3.797610 3.463276 2.142131 1.096538 22 H 4.088742 4.599117 3.745909 2.787066 2.145375 23 H 2.954597 3.555761 2.969284 2.779110 2.187337 24 H 1.926825 3.219094 4.418255 4.664025 3.776660 25 H 3.339331 2.064558 2.697882 3.365718 4.179671 26 H 2.622206 2.047963 3.363469 3.895992 4.090268 27 H 3.337702 2.639431 1.959077 3.260465 3.936460 28 H 3.206970 2.726109 2.637396 1.927193 2.509687 29 H 5.690561 6.547517 5.957324 5.557085 4.721006 30 H 5.875488 6.909992 6.573926 5.393851 4.112366 6 7 8 9 10 6 C 0.000000 7 O 4.312096 0.000000 8 N 4.744672 2.746797 0.000000 9 O 3.055392 4.240120 3.723638 0.000000 10 O 3.773894 4.614209 2.785109 3.616920 0.000000 11 O 2.486977 2.266540 2.855637 3.529619 3.051389 12 O 1.447223 4.415456 5.525306 4.281772 4.866653 13 P 2.670489 5.984688 7.139484 5.518326 6.203456 14 O 3.867987 6.341758 7.959553 6.536938 7.391014 15 O 2.931080 6.793337 7.651124 5.252295 6.509955 16 O 3.256820 6.826402 7.566457 6.249759 6.114476 17 H 2.767058 2.070978 3.387259 2.632764 4.280856 18 H 4.538339 2.636579 2.161313 2.612780 4.042510 19 H 4.248692 4.529477 2.662031 2.097793 2.469892 20 H 2.605339 5.146767 4.033633 2.539202 2.052711 21 H 2.149002 4.251132 4.033045 4.080038 2.542278 22 H 1.093406 5.346834 5.441292 3.488296 3.924093 23 H 1.091652 4.219380 4.734370 2.329725 4.156571 24 H 4.315091 0.972364 3.637090 4.789058 5.199779 25 H 5.436158 3.691872 1.014574 3.991556 2.932378 26 H 5.333596 2.385789 1.013352 4.485967 3.678320 27 H 3.938562 4.434633 3.936991 0.970719 4.318188 28 H 4.001938 3.972357 2.150487 3.960433 0.977362 29 H 3.183495 6.698781 7.717033 5.076709 6.857405 30 H 3.546045 6.625282 7.408867 6.588163 6.031473 11 12 13 14 15 11 O 0.000000 12 O 2.808824 0.000000 13 P 4.422645 1.635116 0.000000 14 O 5.175007 2.562530 1.471383 0.000000 15 O 5.235042 2.621766 1.624986 2.641306 0.000000 16 O 4.911717 2.577491 1.625163 2.661438 2.438022 17 H 2.066606 3.143066 4.645904 5.208520 5.085488 18 H 3.351851 5.343652 6.885646 7.595973 7.122968 19 H 3.840601 5.532602 6.916432 8.029260 6.852538 20 H 3.376251 3.996739 5.075836 6.408464 4.940815 21 H 1.991782 2.701297 3.930380 5.051015 4.634626 22 H 3.382446 2.095900 2.727569 4.135742 2.610695 23 H 2.870592 2.086202 3.196525 4.234188 3.105826 24 H 2.434143 4.095355 5.563987 5.729227 6.527525 25 H 3.780447 6.358036 7.944370 8.842122 8.331618 26 H 3.157132 5.907267 7.540444 8.206627 8.194111 27 H 4.190507 5.064256 6.293702 7.209612 5.982116 28 H 2.626833 4.892645 6.341084 7.395917 6.854678 29 H 5.410378 2.906072 2.161367 2.820744 0.971246 30 H 4.714595 2.734477 2.150735 2.906785 3.313057 16 17 18 19 20 16 O 0.000000 17 H 5.675449 0.000000 18 H 7.707373 2.421067 0.000000 19 H 7.302815 3.785545 2.594837 0.000000 20 H 5.113259 3.939423 4.275456 2.521442 0.000000 21 H 3.770619 3.655508 4.835439 4.215869 2.585064 22 H 2.895564 3.801245 5.344909 4.560856 2.418552 23 H 4.093767 2.319494 4.039549 3.965642 2.804284 24 H 6.472680 2.300823 3.504844 5.321100 5.596008 25 H 8.311237 4.196882 2.511344 2.457075 4.269313 26 H 8.039411 3.628088 2.475309 3.621962 4.960264 27 H 7.136206 2.960417 2.384152 2.339566 3.434032 28 H 6.328857 4.060202 3.785049 2.836796 2.833208 29 H 3.324171 4.879612 6.921977 6.875292 5.238756 30 H 0.971305 5.756689 7.767489 7.458594 5.351646 21 22 23 24 25 21 H 0.000000 22 H 2.402387 0.000000 23 H 3.065600 1.780747 0.000000 24 H 4.354865 5.383120 4.303391 0.000000 25 H 4.709102 6.019942 5.371102 4.613406 0.000000 26 H 4.602950 6.133784 5.327116 3.269540 1.662350 27 H 4.979148 4.418975 3.106476 5.050819 4.089212 28 H 2.572260 4.363224 4.406978 4.568293 2.475037 29 H 5.133703 3.081886 3.032049 6.432399 8.395629 30 H 3.567264 3.355020 4.493849 6.223486 8.192122 26 27 28 29 30 26 H 0.000000 27 H 4.613431 0.000000 28 H 2.906196 4.588129 0.000000 29 H 8.226892 5.686588 7.175834 0.000000 30 H 7.805029 7.484285 6.125750 4.134095 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733118 1.311265 0.333318 2 6 0 2.949073 0.408899 0.569848 3 6 0 2.454658 -1.040994 0.781853 4 6 0 1.567177 -1.479331 -0.408474 5 6 0 0.478887 -0.425725 -0.734883 6 6 0 -0.731220 -0.559052 0.212216 7 8 0 2.198362 2.602044 0.073653 8 7 0 3.825981 0.490878 -0.588712 9 8 0 1.688807 -1.150321 1.981197 10 8 0 2.415197 -1.724558 -1.515191 11 8 0 1.007718 0.891116 -0.816457 12 8 0 -1.677094 0.492746 -0.093560 13 15 0 -3.282924 0.200554 0.004092 14 8 0 -4.036646 1.449724 0.194998 15 8 0 -3.488923 -0.963149 1.119412 16 8 0 -3.610584 -0.708960 -1.302268 17 1 0 1.069430 1.289700 1.210409 18 1 0 3.411598 0.758040 1.515614 19 1 0 3.312389 -1.730126 0.785979 20 1 0 1.065448 -2.414313 -0.130981 21 1 0 0.132041 -0.632244 -1.754414 22 1 0 -1.182962 -1.539711 0.039669 23 1 0 -0.423186 -0.485121 1.256895 24 1 0 1.421893 3.169975 -0.067918 25 1 0 4.639649 -0.108119 -0.496476 26 1 0 4.114778 1.447820 -0.755266 27 1 0 2.272225 -0.948062 2.730203 28 1 0 2.694148 -0.844982 -1.837322 29 1 0 -3.357861 -0.599636 2.010479 30 1 0 -3.392434 -0.207176 -2.104800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8945654 0.2468791 0.2313948 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1448.7562419802 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98599644 A.U. after 14 cycles Convg = 0.6506D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011029096 RMS 0.001790763 Step number 26 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.95D-01 RLast= 4.37D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -22.12986 0.00141 0.00218 0.00353 0.00495 Eigenvalues --- 0.00623 0.00990 0.01294 0.01384 0.02349 Eigenvalues --- 0.03208 0.03348 0.04015 0.04302 0.04776 Eigenvalues --- 0.04831 0.04955 0.05056 0.05484 0.05565 Eigenvalues --- 0.05662 0.05737 0.05895 0.06113 0.06285 Eigenvalues --- 0.06510 0.06890 0.07289 0.07690 0.09161 Eigenvalues --- 0.09542 0.10417 0.11025 0.11910 0.13785 Eigenvalues --- 0.14081 0.14169 0.14332 0.15042 0.15949 Eigenvalues --- 0.16013 0.16055 0.16165 0.16394 0.16848 Eigenvalues --- 0.17105 0.17499 0.18552 0.19129 0.21147 Eigenvalues --- 0.21726 0.22623 0.24537 0.25586 0.26500 Eigenvalues --- 0.26861 0.28570 0.28761 0.32479 0.33106 Eigenvalues --- 0.34341 0.34377 0.34406 0.34448 0.34685 Eigenvalues --- 0.34999 0.35358 0.37192 0.38352 0.39160 Eigenvalues --- 0.40740 0.41474 0.43921 0.44381 0.45882 Eigenvalues --- 0.51363 0.51609 0.52920 0.56524 0.62395 Eigenvalues --- 0.77299 0.79398 0.98490 1.000671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.129861 Eigenvector: 1 R1 0.00562 R2 -0.00722 R3 -0.04888 R4 0.00387 R5 -0.02200 R6 -0.07296 R7 0.03011 R8 -0.02644 R9 0.01172 R10 0.01704 R11 -0.02605 R12 0.09925 R13 0.03157 R14 0.09082 R15 -0.08222 R16 0.02388 R17 0.06098 R18 -0.00327 R19 0.01806 R20 0.04951 R21 -0.04259 R22 -0.08558 R23 0.01845 R24 0.02023 R25 0.51345 R26 -0.11632 R27 0.25958 R28 0.25155 R29 0.00902 R30 0.00229 A1 0.03231 A2 0.01092 A3 0.00108 A4 -0.08078 A5 0.02255 A6 0.01233 A7 -0.00563 A8 0.01313 A9 -0.03242 A10 0.01245 A11 -0.02068 A12 0.02989 A13 -0.04465 A14 0.00196 A15 0.01884 A16 0.00190 A17 -0.02835 A18 0.04733 A19 -0.00922 A20 -0.06749 A21 -0.04144 A22 0.03193 A23 -0.01740 A24 0.10529 A25 -0.15031 A26 0.05659 A27 0.02147 A28 0.09951 A29 0.03405 A30 -0.05779 A31 0.04791 A32 -0.04137 A33 -0.07243 A34 -0.04866 A35 0.07874 A36 0.03242 A37 0.01418 A38 0.07518 A39 0.07294 A40 -0.00642 A41 -0.01397 A42 0.10290 A43 -0.05172 A44 -0.20323 A45 0.02867 A46 -0.01718 A47 -0.11295 A48 -0.09784 A49 -0.01242 A50 0.22043 A51 0.01852 A52 -0.03653 D1 0.01045 D2 0.02997 D3 0.05395 D4 -0.06181 D5 -0.04229 D6 -0.01830 D7 -0.03843 D8 -0.01891 D9 0.00508 D10 0.04022 D11 0.05408 D12 0.07673 D13 -0.00389 D14 -0.00669 D15 -0.02044 D16 0.03313 D17 0.05878 D18 -0.01612 D19 0.01307 D20 0.03872 D21 -0.03619 D22 -0.01866 D23 0.00699 D24 -0.06792 D25 0.05475 D26 -0.04566 D27 0.06356 D28 -0.03685 D29 0.06784 D30 -0.03257 D31 -0.00674 D32 -0.01941 D33 0.04653 D34 -0.03070 D35 -0.04337 D36 0.02257 D37 0.01037 D38 -0.00230 D39 0.06364 D40 -0.03768 D41 0.01516 D42 0.02167 D43 -0.03324 D44 0.02272 D45 -0.00521 D46 0.03782 D47 0.09377 D48 0.06584 D49 -0.10082 D50 -0.04487 D51 -0.07280 D52 -0.19658 D53 -0.23435 D54 -0.16688 D55 0.07528 D56 0.02036 D57 -0.00840 D58 0.04413 D59 -0.01079 D60 -0.03956 D61 0.03774 D62 -0.01718 D63 -0.04595 D64 0.00943 D65 -0.06419 D66 -0.00919 D67 -0.05432 D68 -0.00462 D69 -0.06448 D70 -0.09122 D71 0.02676 D72 -0.16753 D73 -0.05552 D74 -0.00743 D75 -0.10062 D76 0.07956 D77 0.01539 D78 0.05288 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.79090 -0.03749 0.38811 -0.07738 0.10576 DIIS coeff's: -0.10546 -0.84835 0.60751 0.22473 -0.04079 DIIS coeff's: -0.00755 Cosine: 0.613 > 0.000 Length: 0.804 GDIIS step was calculated using 11 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.01502321 RMS(Int)= 0.00015544 Iteration 2 RMS(Cart)= 0.00017219 RMS(Int)= 0.00002151 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002151 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89613 0.00037 -0.00115 0.00228 0.00112 2.89725 R2 2.63885 0.00051 0.00120 0.00007 0.00127 2.64012 R3 2.68894 0.00030 0.00030 0.00017 0.00049 2.68942 R4 2.07890 -0.00013 -0.00065 0.00040 -0.00025 2.07866 R5 2.92241 0.00120 -0.00012 0.00117 0.00105 2.92346 R6 2.75015 0.00158 0.00164 -0.00103 0.00061 2.75076 R7 2.09607 -0.00034 -0.00078 0.00110 0.00033 2.09639 R8 2.92550 0.00104 0.00122 -0.00187 -0.00066 2.92485 R9 2.69702 -0.00035 0.00079 -0.00118 -0.00039 2.69663 R10 2.07923 -0.00031 -0.00040 0.00051 0.00011 2.07934 R11 2.92816 0.00040 0.00029 -0.00139 -0.00110 2.92707 R12 2.67521 -0.00192 0.00139 0.00037 0.00176 2.67697 R13 2.07261 -0.00069 0.00020 0.00010 0.00030 2.07291 R14 2.91479 -0.00310 0.00020 -0.00140 -0.00120 2.91360 R15 2.68606 0.00251 -0.00135 0.00188 0.00053 2.68659 R16 2.07216 -0.00063 0.00011 -0.00015 -0.00004 2.07212 R17 2.73486 -0.00047 -0.00088 0.00188 0.00100 2.73586 R18 2.06624 0.00054 0.00035 -0.00054 -0.00019 2.06605 R19 2.06292 -0.00028 0.00073 -0.00051 0.00023 2.06315 R20 1.83750 -0.00146 -0.00004 -0.00028 -0.00032 1.83718 R21 1.91727 0.00118 0.00030 0.00007 0.00037 1.91764 R22 1.91496 0.00215 0.00053 0.00005 0.00059 1.91554 R23 1.83439 -0.00038 0.00000 -0.00004 -0.00003 1.83436 R24 1.84695 0.00056 0.00088 -0.00055 0.00033 1.84727 R25 3.08992 -0.01103 -0.00447 0.00100 -0.00347 3.08645 R26 2.78051 0.00316 0.00004 0.00096 0.00100 2.78151 R27 3.07078 -0.00583 0.00076 -0.00078 -0.00001 3.07076 R28 3.07111 -0.00583 0.00131 -0.00290 -0.00159 3.06952 R29 1.83539 0.00011 -0.00080 0.00110 0.00030 1.83569 R30 1.83550 0.00046 -0.00078 0.00109 0.00031 1.83581 A1 1.88453 -0.00087 -0.00064 0.00075 0.00012 1.88465 A2 1.93407 -0.00003 0.00021 0.00242 0.00260 1.93666 A3 1.92204 -0.00019 0.00106 -0.00158 -0.00053 1.92152 A4 1.86767 0.00202 -0.00107 0.00074 -0.00033 1.86734 A5 1.94698 -0.00050 0.00007 -0.00124 -0.00119 1.94579 A6 1.90804 -0.00039 0.00032 -0.00097 -0.00061 1.90742 A7 1.89602 -0.00033 -0.00006 0.00195 0.00187 1.89789 A8 1.89868 0.00001 -0.00012 0.00275 0.00264 1.90132 A9 1.85158 0.00079 0.00105 -0.00271 -0.00165 1.84993 A10 1.93327 0.00006 0.00144 0.00003 0.00149 1.93476 A11 1.88761 0.00057 0.00059 -0.00321 -0.00264 1.88497 A12 1.99303 -0.00105 -0.00283 0.00117 -0.00167 1.99136 A13 1.92126 0.00136 0.00282 0.00058 0.00336 1.92461 A14 1.93754 -0.00013 -0.00185 0.00159 -0.00026 1.93728 A15 1.91611 -0.00068 0.00095 -0.00297 -0.00200 1.91411 A16 1.89317 -0.00042 -0.00037 -0.00108 -0.00144 1.89173 A17 1.84672 0.00092 0.00090 0.00013 0.00108 1.84780 A18 1.94678 -0.00097 -0.00229 0.00171 -0.00058 1.94620 A19 1.95204 0.00001 0.00001 -0.00083 -0.00085 1.95119 A20 1.88256 0.00193 0.00193 -0.00128 0.00067 1.88323 A21 1.88503 0.00084 -0.00281 0.00115 -0.00163 1.88339 A22 1.95393 -0.00076 0.00169 -0.00012 0.00159 1.95552 A23 1.88773 0.00035 -0.00105 -0.00057 -0.00160 1.88613 A24 1.90091 -0.00240 0.00003 0.00178 0.00179 1.90270 A25 1.94217 0.00393 -0.00086 0.00244 0.00160 1.94376 A26 1.96137 -0.00144 0.00094 -0.00250 -0.00166 1.95971 A27 1.86498 -0.00043 0.00092 0.00108 0.00203 1.86701 A28 1.99019 -0.00240 -0.00320 0.00258 -0.00061 1.98958 A29 1.88228 -0.00122 0.00203 -0.00422 -0.00216 1.88012 A30 1.81193 0.00145 0.00068 0.00020 0.00089 1.81282 A31 1.89674 -0.00135 0.00151 0.00201 0.00349 1.90023 A32 1.88048 0.00107 0.00145 0.00092 0.00230 1.88279 A33 1.93947 0.00247 -0.00357 0.00208 -0.00149 1.93798 A34 1.92672 0.00122 -0.00149 0.00156 0.00001 1.92673 A35 1.91495 -0.00196 0.00073 -0.00457 -0.00386 1.91108 A36 1.90534 -0.00136 0.00156 -0.00184 -0.00035 1.90499 A37 1.87645 -0.00027 -0.00215 0.00028 -0.00187 1.87457 A38 1.95801 -0.00177 -0.00300 0.00129 -0.00168 1.95633 A39 1.93453 -0.00146 -0.00137 0.00016 -0.00117 1.93335 A40 1.92188 0.00005 -0.00249 0.00093 -0.00150 1.92038 A41 1.88592 0.00040 0.00005 0.00084 0.00089 1.88682 A42 1.84704 -0.00253 0.00600 -0.00228 0.00372 1.85076 A43 2.00077 0.00133 -0.00027 0.00119 0.00090 2.00167 A44 2.09368 0.00591 -0.00255 0.00565 0.00309 2.09678 A45 1.93812 0.00053 0.00510 0.00002 0.00511 1.94323 A46 1.86864 -0.00015 -0.00169 -0.00009 -0.00174 1.86690 A47 1.82348 0.00177 -0.00065 0.00069 0.00004 1.82352 A48 2.04203 0.00133 -0.00336 -0.00072 -0.00406 2.03797 A49 2.06706 -0.00029 -0.00450 0.00192 -0.00257 2.06449 A50 1.69651 -0.00346 0.00502 -0.00196 0.00307 1.69958 A51 1.92257 -0.00014 -0.00131 -0.00437 -0.00568 1.91689 A52 1.90685 0.00145 -0.00267 0.00114 -0.00153 1.90532 D1 -3.08777 -0.00027 0.00231 0.00800 0.01031 -3.07746 D2 -0.98183 -0.00039 0.00398 0.01083 0.01481 -0.96702 D3 1.16967 -0.00117 0.00114 0.01218 0.01332 1.18299 D4 -1.04758 0.00164 0.00074 0.01069 0.01143 -1.03615 D5 1.05836 0.00152 0.00242 0.01352 0.01593 1.07430 D6 -3.07333 0.00074 -0.00043 0.01487 0.01444 -3.05889 D7 1.06575 0.00101 0.00202 0.01002 0.01202 1.07777 D8 -3.11150 0.00089 0.00369 0.01284 0.01652 -3.09498 D9 -0.96000 0.00010 0.00085 0.01419 0.01502 -0.94498 D10 -3.13348 -0.00032 -0.02505 -0.00566 -0.03071 3.11899 D11 1.06692 -0.00092 -0.02436 -0.00932 -0.03366 1.03327 D12 -1.01925 -0.00143 -0.02412 -0.00789 -0.03202 -1.05128 D13 1.07090 0.00046 0.00265 -0.00596 -0.00335 1.06755 D14 3.12143 0.00059 0.00132 -0.00331 -0.00199 3.11945 D15 -1.05068 0.00097 0.00097 -0.00491 -0.00396 -1.05464 D16 0.95165 -0.00109 -0.00421 -0.00440 -0.00864 0.94300 D17 -1.14480 -0.00138 -0.00441 -0.00446 -0.00888 -1.15368 D18 2.97778 0.00042 -0.00089 -0.00564 -0.00656 2.97122 D19 -1.13279 -0.00093 -0.00493 -0.00901 -0.01396 -1.14675 D20 3.05395 -0.00121 -0.00513 -0.00907 -0.01420 3.03975 D21 0.89335 0.00059 -0.00161 -0.01025 -0.01188 0.88147 D22 2.95402 -0.00004 -0.00274 -0.00825 -0.01100 2.94303 D23 0.85758 -0.00033 -0.00293 -0.00831 -0.01123 0.84635 D24 -1.30303 0.00148 0.00059 -0.00949 -0.00891 -1.31194 D25 -3.11586 -0.00144 -0.00994 -0.00915 -0.01909 -3.13495 D26 1.01099 0.00087 -0.00367 -0.01143 -0.01506 0.99593 D27 -1.03303 -0.00181 -0.00917 -0.00502 -0.01423 -1.04726 D28 3.09383 0.00050 -0.00291 -0.00729 -0.01020 3.08363 D29 1.10303 -0.00179 -0.00941 -0.00837 -0.01778 1.08525 D30 -1.05330 0.00052 -0.00314 -0.01064 -0.01376 -1.06705 D31 -0.85880 0.00005 0.00601 -0.00579 0.00021 -0.85859 D32 1.29714 0.00044 0.00950 -0.00737 0.00213 1.29927 D33 -2.93405 -0.00091 0.00905 -0.00533 0.00372 -2.93033 D34 1.26427 0.00047 0.00522 -0.00416 0.00105 1.26532 D35 -2.86297 0.00085 0.00871 -0.00574 0.00297 -2.86000 D36 -0.81098 -0.00050 0.00826 -0.00370 0.00456 -0.80642 D37 -2.92806 -0.00038 0.00287 -0.00264 0.00021 -2.92785 D38 -0.77212 0.00000 0.00635 -0.00422 0.00213 -0.76999 D39 1.27988 -0.00135 0.00590 -0.00218 0.00372 1.28360 D40 -1.11226 0.00109 0.00319 0.01597 0.01916 -1.09310 D41 3.05787 -0.00024 0.00114 0.01496 0.01610 3.07397 D42 1.03073 -0.00057 0.00151 0.01449 0.01599 1.04672 D43 -1.41651 0.00069 0.00047 0.00598 0.00646 -1.41005 D44 0.83962 -0.00047 -0.00387 0.00949 0.00559 0.84520 D45 2.81603 0.00028 -0.00210 0.00908 0.00697 2.82301 D46 2.75153 -0.00126 -0.00326 0.00830 0.00507 2.75660 D47 -1.27552 -0.00242 -0.00760 0.01181 0.00420 -1.27133 D48 0.70089 -0.00167 -0.00583 0.01140 0.00558 0.70648 D49 0.65713 0.00195 -0.00361 0.00654 0.00293 0.66006 D50 2.91326 0.00079 -0.00795 0.01005 0.00206 2.91532 D51 -1.39351 0.00154 -0.00619 0.00964 0.00344 -1.39006 D52 -1.29578 0.00393 -0.04209 0.01051 -0.03155 -1.32733 D53 0.85902 0.00478 -0.03960 0.00850 -0.03111 0.82790 D54 2.94569 0.00316 -0.03980 0.00889 -0.03093 2.91476 D55 3.08830 -0.00157 -0.02379 0.01988 -0.00388 3.08443 D56 -1.10700 -0.00026 -0.02400 0.02340 -0.00057 -1.10757 D57 0.97955 0.00019 -0.02341 0.02294 -0.00043 0.97912 D58 0.84752 -0.00097 -0.02143 0.01901 -0.00245 0.84507 D59 2.93541 0.00034 -0.02165 0.02253 0.00085 2.93626 D60 -1.26123 0.00079 -0.02106 0.02208 0.00100 -1.26023 D61 -1.15476 -0.00063 -0.02183 0.02002 -0.00183 -1.15659 D62 0.93312 0.00068 -0.02205 0.02353 0.00148 0.93460 D63 3.01967 0.00113 -0.02145 0.02308 0.00162 3.02129 D64 -0.95397 -0.00063 -0.00089 -0.00402 -0.00489 -0.95886 D65 1.27700 0.00149 -0.00404 -0.00059 -0.00465 1.27234 D66 -2.96281 -0.00028 -0.00276 -0.00424 -0.00701 -2.96982 D67 2.51056 0.00059 0.03973 -0.04104 -0.00127 2.50929 D68 0.45176 -0.00060 0.03808 -0.04427 -0.00619 0.44557 D69 -1.64883 0.00156 0.03679 -0.04004 -0.00330 -1.65213 D70 2.74255 0.00191 0.01296 -0.01102 0.00195 2.74449 D71 0.49410 -0.00006 0.01491 -0.01005 0.00486 0.49896 D72 -1.29310 0.00313 0.01019 -0.00813 0.00205 -1.29105 D73 1.29344 0.00197 0.02398 0.00983 0.03380 1.32723 D74 -0.89366 0.00040 0.02098 0.01041 0.03139 -0.86227 D75 -3.11175 0.00258 0.02469 0.00984 0.03454 -3.07720 D76 -1.06275 -0.00175 -0.04006 0.02020 -0.01992 -1.08266 D77 1.10434 0.00023 -0.03698 0.02210 -0.01486 1.08948 D78 -2.97847 -0.00089 -0.03986 0.02076 -0.01907 -2.99754 Item Value Threshold Converged? Maximum Force 0.011029 0.002500 NO RMS Force 0.001791 0.001667 NO Maximum Displacement 0.083211 0.010000 NO RMS Displacement 0.015013 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533159 0.000000 3 C 2.503595 1.547031 0.000000 4 C 2.893935 2.539315 1.547762 0.000000 5 C 2.395153 2.918245 2.564175 1.548937 0.000000 6 C 3.093681 3.817877 3.267682 2.552799 1.541808 7 O 1.397091 2.371705 3.722458 4.158004 3.575815 8 N 2.432699 1.455638 2.472945 3.016756 3.491791 9 O 2.970354 2.451890 1.426996 2.413576 3.057958 10 O 3.619803 3.036468 2.397948 1.416593 2.460271 11 O 1.423181 2.436647 2.894248 2.467871 1.421684 12 O 3.529354 4.670296 4.489850 3.811992 2.432574 13 P 5.142672 6.255428 5.917651 5.151991 3.886129 14 O 5.771887 7.070420 6.976910 6.357692 4.983205 15 O 5.744560 6.597614 5.948778 5.310457 4.414034 16 O 5.937454 6.910606 6.419761 5.314127 4.139101 17 H 1.099977 2.172411 2.753164 3.252794 2.662428 18 H 2.125678 1.109364 2.164423 3.480044 3.879092 19 H 3.457559 2.179459 1.100340 2.130216 3.469652 20 H 3.814901 3.466899 2.154781 1.096937 2.157861 21 H 3.272830 3.804664 3.464024 2.143150 1.096517 22 H 4.087798 4.597031 3.742682 2.790061 2.146471 23 H 2.949573 3.545127 2.962108 2.778507 2.185795 24 H 1.926032 3.219152 4.419103 4.654131 3.765232 25 H 3.341497 2.063883 2.705045 3.392106 4.206279 26 H 2.618267 2.047689 3.364718 3.904867 4.101401 27 H 3.334204 2.631398 1.959484 3.259941 3.929595 28 H 3.214977 2.754123 2.657232 1.930697 2.502620 29 H 5.706764 6.563463 5.981176 5.587862 4.745690 30 H 5.881684 6.922928 6.587032 5.413381 4.128189 6 7 8 9 10 6 C 0.000000 7 O 4.311709 0.000000 8 N 4.755137 2.742696 0.000000 9 O 3.048680 4.250204 3.724178 0.000000 10 O 3.776564 4.611131 2.803602 3.616483 0.000000 11 O 2.486178 2.267009 2.870972 3.531782 3.049288 12 O 1.447753 4.414581 5.538360 4.275538 4.872218 13 P 2.671690 5.981284 7.151718 5.510442 6.209963 14 O 3.872813 6.343225 7.974194 6.533438 7.400300 15 O 2.932430 6.790199 7.659879 5.241607 6.517536 16 O 3.256694 6.822102 7.585524 6.241973 6.123461 17 H 2.765318 2.070639 3.389013 2.648202 4.286184 18 H 4.524427 2.642875 2.160593 2.605909 4.049477 19 H 4.246213 4.528843 2.657667 2.097252 2.471014 20 H 2.605866 5.147416 4.045947 2.533805 2.054911 21 H 2.146814 4.252722 4.060615 4.077104 2.547980 22 H 1.093306 5.347355 5.456102 3.478523 3.931241 23 H 1.091772 4.217132 4.734933 2.321708 4.157081 24 H 4.311724 0.972194 3.625781 4.805913 5.180266 25 H 5.452346 3.684216 1.014772 3.991141 2.971804 26 H 5.336643 2.373637 1.013661 4.485881 3.692405 27 H 3.925227 4.433863 3.928187 0.970702 4.320538 28 H 3.996495 3.975795 2.197530 3.975725 0.977535 29 H 3.209494 6.713802 7.746294 5.097239 6.890098 30 H 3.557842 6.629792 7.444814 6.594335 6.057435 11 12 13 14 15 11 O 0.000000 12 O 2.810901 0.000000 13 P 4.422559 1.633281 0.000000 14 O 5.180493 2.565874 1.471912 0.000000 15 O 5.234772 2.618598 1.624978 2.638458 0.000000 16 O 4.910286 2.575409 1.624321 2.659120 2.440681 17 H 2.066290 3.134323 4.635657 5.200529 5.077319 18 H 3.352801 5.328910 6.867473 7.580674 7.100374 19 H 3.838854 5.530741 6.914777 8.030218 6.850588 20 H 3.374635 3.998785 5.079204 6.414224 4.945569 21 H 1.992678 2.703704 3.930984 5.056023 4.635239 22 H 3.383109 2.096292 2.729254 4.139235 2.612163 23 H 2.868078 2.083997 3.196684 4.237441 3.106557 24 H 2.417844 4.090897 5.558196 5.731746 6.527097 25 H 3.799551 6.375491 7.962060 8.859822 8.345329 26 H 3.165261 5.911834 7.543568 8.211985 8.194258 27 H 4.184591 5.047675 6.275772 7.193532 5.962646 28 H 2.619853 4.886624 6.332741 7.391367 6.850457 29 H 5.430173 2.914992 2.157572 2.801784 0.971405 30 H 4.725516 2.740814 2.149027 2.897333 3.316147 16 17 18 19 20 16 O 0.000000 17 H 5.666429 0.000000 18 H 7.694539 2.414071 0.000000 19 H 7.304126 3.792762 2.595334 0.000000 20 H 5.117591 3.946738 4.272067 2.522398 0.000000 21 H 3.770253 3.656273 4.838060 4.218218 2.583570 22 H 2.897953 3.800618 5.332331 4.560530 2.421215 23 H 4.093664 2.317090 4.017375 3.960381 2.805351 24 H 6.457405 2.310153 3.516550 5.318417 5.588892 25 H 8.340412 4.196974 2.503155 2.459153 4.294165 26 H 8.049538 3.621166 2.478180 3.620467 4.968395 27 H 7.121732 2.961163 2.367425 2.345175 3.433306 28 H 6.317486 4.070743 3.817722 2.860775 2.834660 29 H 3.323690 4.893093 6.922033 6.902487 5.272403 30 H 0.971467 5.756375 7.769984 7.475775 5.371692 21 22 23 24 25 21 H 0.000000 22 H 2.402412 0.000000 23 H 3.063370 1.780544 0.000000 24 H 4.336430 5.378572 4.306982 0.000000 25 H 4.748706 6.043126 5.374079 4.600579 0.000000 26 H 4.623396 6.141532 5.320911 3.249173 1.661896 27 H 4.973553 4.405939 3.089369 5.060345 4.078054 28 H 2.559762 4.359646 4.405596 4.546740 2.546762 29 H 5.153964 3.107657 3.061631 6.451814 8.428894 30 H 3.583942 3.370930 4.503462 6.210398 8.239816 26 27 28 29 30 26 H 0.000000 27 H 4.603828 0.000000 28 H 2.942434 4.607714 0.000000 29 H 8.245530 5.695735 7.198264 0.000000 30 H 7.830945 7.482936 6.128519 4.133645 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.729200 1.311101 0.332315 2 6 0 2.943942 0.409051 0.579870 3 6 0 2.451758 -1.044135 0.778139 4 6 0 1.570230 -1.479559 -0.417219 5 6 0 0.479980 -0.427989 -0.740891 6 6 0 -0.729237 -0.562671 0.206118 7 8 0 2.196326 2.601812 0.072078 8 7 0 3.841228 0.500904 -0.562637 9 8 0 1.681150 -1.164464 1.973129 10 8 0 2.423029 -1.718790 -1.522767 11 8 0 1.008350 0.889485 -0.820098 12 8 0 -1.677077 0.490321 -0.091870 13 15 0 -3.281581 0.201007 0.005449 14 8 0 -4.039605 1.447335 0.201891 15 8 0 -3.486649 -0.963667 1.119915 16 8 0 -3.611510 -0.702401 -1.303527 17 1 0 1.060787 1.293018 1.205726 18 1 0 3.390514 0.753126 1.535315 19 1 0 3.312641 -1.729414 0.782528 20 1 0 1.068980 -2.416018 -0.143243 21 1 0 0.130377 -0.632627 -1.759836 22 1 0 -1.182274 -1.542807 0.034628 23 1 0 -0.419317 -0.489172 1.250395 24 1 0 1.421218 3.161624 -0.103934 25 1 0 4.662229 -0.085007 -0.451154 26 1 0 4.119944 1.461956 -0.724524 27 1 0 2.255737 -0.949930 2.725517 28 1 0 2.679835 -0.838432 -1.861283 29 1 0 -3.383420 -0.589500 2.010404 30 1 0 -3.409465 -0.190092 -2.103818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8945264 0.2467351 0.2312416 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1448.3720631317 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98608054 A.U. after 11 cycles Convg = 0.4434D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010542348 RMS 0.001738845 Step number 27 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 1.27D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -22.31688 0.00116 0.00248 0.00322 0.00486 Eigenvalues --- 0.00762 0.00990 0.01296 0.01404 0.02316 Eigenvalues --- 0.03063 0.03345 0.03975 0.04138 0.04761 Eigenvalues --- 0.04831 0.04963 0.05058 0.05534 0.05608 Eigenvalues --- 0.05673 0.05854 0.05875 0.06110 0.06337 Eigenvalues --- 0.06467 0.06894 0.07236 0.07655 0.09089 Eigenvalues --- 0.09522 0.10505 0.11062 0.11855 0.13912 Eigenvalues --- 0.14086 0.14305 0.14588 0.15014 0.15963 Eigenvalues --- 0.16010 0.16053 0.16214 0.16452 0.16924 Eigenvalues --- 0.17104 0.17580 0.18837 0.19174 0.21201 Eigenvalues --- 0.21638 0.22334 0.24571 0.25611 0.26382 Eigenvalues --- 0.26767 0.28417 0.28722 0.30132 0.33576 Eigenvalues --- 0.34346 0.34380 0.34405 0.34490 0.34790 Eigenvalues --- 0.34836 0.35046 0.37162 0.38024 0.39116 Eigenvalues --- 0.40702 0.41469 0.43972 0.44385 0.46317 Eigenvalues --- 0.51287 0.51586 0.52332 0.56329 0.62472 Eigenvalues --- 0.77286 0.79144 0.98829 0.999101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.316876 Eigenvector: 1 R1 0.00651 R2 -0.00660 R3 -0.04937 R4 0.00361 R5 -0.02160 R6 -0.07255 R7 0.03028 R8 -0.02632 R9 0.01173 R10 0.01706 R11 -0.02609 R12 0.09961 R13 0.03170 R14 0.08973 R15 -0.08179 R16 0.02376 R17 0.06167 R18 -0.00280 R19 0.01842 R20 0.04895 R21 -0.04222 R22 -0.08514 R23 0.01841 R24 0.02159 R25 0.51261 R26 -0.11554 R27 0.25932 R28 0.25127 R29 0.00929 R30 0.00284 A1 0.03205 A2 0.01131 A3 0.00100 A4 -0.08052 A5 0.02254 A6 0.01208 A7 -0.00606 A8 0.01385 A9 -0.03258 A10 0.01227 A11 -0.02040 A12 0.02956 A13 -0.04408 A14 0.00198 A15 0.01864 A16 0.00149 A17 -0.02814 A18 0.04739 A19 -0.00913 A20 -0.06734 A21 -0.04177 A22 0.03194 A23 -0.01762 A24 0.10538 A25 -0.14975 A26 0.05626 A27 0.02151 A28 0.09933 A29 0.03376 A30 -0.05762 A31 0.04886 A32 -0.04109 A33 -0.07244 A34 -0.04875 A35 0.07826 A36 0.03220 A37 0.01416 A38 0.07513 A39 0.07334 A40 -0.00619 A41 -0.01385 A42 0.10275 A43 -0.05149 A44 -0.20257 A45 0.03048 A46 -0.01850 A47 -0.11385 A48 -0.09855 A49 -0.01303 A50 0.22279 A51 0.01866 A52 -0.03615 D1 0.01049 D2 0.03008 D3 0.05393 D4 -0.06139 D5 -0.04180 D6 -0.01795 D7 -0.03808 D8 -0.01849 D9 0.00536 D10 0.04101 D11 0.05448 D12 0.07713 D13 -0.00339 D14 -0.00636 D15 -0.01999 D16 0.03289 D17 0.05875 D18 -0.01589 D19 0.01221 D20 0.03807 D21 -0.03657 D22 -0.01911 D23 0.00675 D24 -0.06789 D25 0.05409 D26 -0.04593 D27 0.06289 D28 -0.03712 D29 0.06708 D30 -0.03294 D31 -0.00684 D32 -0.01938 D33 0.04657 D34 -0.03072 D35 -0.04326 D36 0.02268 D37 0.01034 D38 -0.00220 D39 0.06374 D40 -0.03734 D41 0.01506 D42 0.02160 D43 -0.03326 D44 0.02287 D45 -0.00489 D46 0.03759 D47 0.09373 D48 0.06596 D49 -0.10109 D50 -0.04495 D51 -0.07272 D52 -0.19738 D53 -0.23506 D54 -0.16738 D55 0.07520 D56 0.02067 D57 -0.00832 D58 0.04400 D59 -0.01054 D60 -0.03952 D61 0.03798 D62 -0.01655 D63 -0.04554 D64 0.00910 D65 -0.06428 D66 -0.00962 D67 -0.05457 D68 -0.00546 D69 -0.06455 D70 -0.09123 D71 0.02758 D72 -0.16856 D73 -0.05444 D74 -0.00748 D75 -0.10019 D76 0.07870 D77 0.01572 D78 0.05301 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.43314 0.05235 -0.56272 0.10973 -0.08780 DIIS coeff's: 0.61661 -0.40504 -0.82787 0.66961 0.33750 DIIS coeff's: -0.14478 -0.06177 -0.12895 Cosine: 0.871 > 0.000 Length: 1.127 GDIIS step was calculated using 13 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.13449154 RMS(Int)= 0.01284158 Iteration 2 RMS(Cart)= 0.04752169 RMS(Int)= 0.00082327 Iteration 3 RMS(Cart)= 0.00150892 RMS(Int)= 0.00003007 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00003007 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89725 -0.00009 -0.00135 0.00109 -0.00026 2.89699 R2 2.64012 0.00007 -0.00103 0.00186 0.00083 2.64095 R3 2.68942 0.00020 -0.00064 0.00017 -0.00046 2.68896 R4 2.07866 -0.00001 -0.00049 0.00015 -0.00034 2.07831 R5 2.92346 0.00093 0.00110 0.00022 0.00133 2.92480 R6 2.75076 0.00092 0.00205 -0.00065 0.00140 2.75215 R7 2.09639 -0.00024 -0.00111 0.00122 0.00011 2.09650 R8 2.92485 0.00083 0.00107 -0.00057 0.00049 2.92534 R9 2.69663 -0.00021 -0.00030 -0.00053 -0.00083 2.69580 R10 2.07934 -0.00033 -0.00007 0.00020 0.00013 2.07947 R11 2.92707 0.00029 0.00148 -0.00132 0.00016 2.92722 R12 2.67697 -0.00276 0.00173 -0.00161 0.00012 2.67709 R13 2.07291 -0.00074 0.00013 -0.00081 -0.00068 2.07223 R14 2.91360 -0.00294 -0.00040 -0.00048 -0.00088 2.91272 R15 2.68659 0.00228 -0.00067 0.00192 0.00124 2.68784 R16 2.07212 -0.00054 -0.00062 0.00013 -0.00049 2.07163 R17 2.73586 -0.00082 0.00097 0.00048 0.00145 2.73730 R18 2.06605 0.00056 -0.00038 -0.00031 -0.00069 2.06536 R19 2.06315 -0.00048 0.00027 0.00035 0.00063 2.06378 R20 1.83718 -0.00116 0.00031 -0.00044 -0.00012 1.83706 R21 1.91764 0.00093 0.00022 0.00019 0.00040 1.91805 R22 1.91554 0.00189 0.00031 0.00041 0.00071 1.91625 R23 1.83436 -0.00036 0.00014 -0.00003 0.00011 1.83447 R24 1.84727 -0.00057 0.00331 -0.00129 0.00202 1.84929 R25 3.08645 -0.01054 0.00165 -0.00050 0.00115 3.08760 R26 2.78151 0.00261 -0.00010 0.00067 0.00057 2.78208 R27 3.07076 -0.00566 -0.00009 -0.00137 -0.00146 3.06931 R28 3.06952 -0.00520 0.00078 -0.00330 -0.00253 3.06700 R29 1.83569 0.00004 -0.00005 0.00022 0.00017 1.83586 R30 1.83581 0.00033 -0.00011 0.00027 0.00016 1.83596 A1 1.88465 -0.00068 -0.00035 0.00047 0.00013 1.88477 A2 1.93666 -0.00026 -0.00115 -0.00115 -0.00234 1.93433 A3 1.92152 -0.00017 0.00108 -0.00081 0.00027 1.92179 A4 1.86734 0.00182 -0.00153 0.00188 0.00034 1.86768 A5 1.94579 -0.00053 0.00113 -0.00148 -0.00036 1.94543 A6 1.90742 -0.00015 0.00075 0.00111 0.00189 1.90931 A7 1.89789 0.00002 0.00058 -0.00023 0.00033 1.89822 A8 1.90132 -0.00061 -0.00127 -0.00039 -0.00165 1.89967 A9 1.84993 0.00087 0.00100 -0.00011 0.00087 1.85080 A10 1.93476 0.00007 -0.00030 -0.00106 -0.00134 1.93342 A11 1.88497 0.00033 0.00295 -0.00214 0.00076 1.88573 A12 1.99136 -0.00062 -0.00272 0.00383 0.00112 1.99248 A13 1.92461 0.00100 -0.00180 0.00080 -0.00102 1.92359 A14 1.93728 -0.00015 -0.00038 0.00047 0.00011 1.93739 A15 1.91411 -0.00044 0.00058 -0.00259 -0.00201 1.91210 A16 1.89173 -0.00010 0.00383 -0.00084 0.00299 1.89473 A17 1.84780 0.00076 -0.00069 0.00038 -0.00028 1.84753 A18 1.94620 -0.00100 -0.00159 0.00181 0.00022 1.94642 A19 1.95119 0.00023 0.00073 0.00105 0.00172 1.95291 A20 1.88323 0.00162 0.00100 0.00011 0.00113 1.88435 A21 1.88339 0.00100 0.00046 0.00125 0.00171 1.88511 A22 1.95552 -0.00080 -0.00273 0.00109 -0.00163 1.95389 A23 1.88613 0.00039 0.00024 -0.00050 -0.00027 1.88586 A24 1.90270 -0.00247 0.00047 -0.00312 -0.00268 1.90002 A25 1.94376 0.00379 -0.00122 0.00423 0.00302 1.94678 A26 1.95971 -0.00148 -0.00016 -0.00248 -0.00273 1.95698 A27 1.86701 -0.00047 -0.00133 0.00146 0.00012 1.86713 A28 1.98958 -0.00220 -0.00191 0.00193 0.00004 1.98962 A29 1.88012 -0.00108 0.00366 -0.00332 0.00035 1.88046 A30 1.81282 0.00132 0.00149 -0.00244 -0.00096 1.81186 A31 1.90023 -0.00242 0.00303 0.00329 0.00624 1.90647 A32 1.88279 0.00107 -0.00269 0.00222 -0.00065 1.88214 A33 1.93798 0.00284 -0.00295 0.00325 0.00026 1.93824 A34 1.92673 0.00148 0.00793 0.00209 0.00997 1.93670 A35 1.91108 -0.00143 -0.00685 -0.00771 -0.01455 1.89654 A36 1.90499 -0.00147 0.00204 -0.00292 -0.00091 1.90408 A37 1.87457 -0.00027 -0.00154 -0.00030 -0.00184 1.87274 A38 1.95633 -0.00148 -0.00260 0.00116 -0.00148 1.95485 A39 1.93335 -0.00172 -0.00287 0.00033 -0.00258 1.93077 A40 1.92038 0.00014 -0.00272 0.00133 -0.00148 1.91890 A41 1.88682 0.00021 -0.00047 0.00089 0.00042 1.88724 A42 1.85076 -0.00267 -0.00306 -0.00329 -0.00635 1.84441 A43 2.00167 0.00133 -0.00182 0.00112 -0.00075 2.00092 A44 2.09678 0.00534 0.00328 0.00304 0.00632 2.10310 A45 1.94323 -0.00028 0.00055 -0.00014 0.00040 1.94363 A46 1.86690 0.00016 0.00254 -0.00017 0.00238 1.86929 A47 1.82352 0.00195 -0.00354 0.00197 -0.00157 1.82195 A48 2.03797 0.00179 -0.00034 -0.00183 -0.00215 2.03582 A49 2.06449 0.00011 0.00285 -0.00026 0.00263 2.06712 A50 1.69958 -0.00395 -0.00265 0.00084 -0.00177 1.69780 A51 1.91689 0.00029 0.00385 -0.00443 -0.00058 1.91631 A52 1.90532 0.00172 0.00319 0.00142 0.00460 1.90992 D1 -3.07746 -0.00028 -0.00156 -0.00071 -0.00226 -3.07972 D2 -0.96702 -0.00055 -0.00231 -0.00236 -0.00468 -0.97170 D3 1.18299 -0.00112 -0.00570 0.00194 -0.00376 1.17923 D4 -1.03615 0.00136 -0.00430 0.00121 -0.00308 -1.03923 D5 1.07430 0.00109 -0.00505 -0.00045 -0.00550 1.06879 D6 -3.05889 0.00052 -0.00844 0.00386 -0.00458 -3.06346 D7 1.07777 0.00090 -0.00337 0.00131 -0.00206 1.07570 D8 -3.09498 0.00063 -0.00412 -0.00035 -0.00448 -3.09946 D9 -0.94498 0.00006 -0.00751 0.00396 -0.00356 -0.94854 D10 3.11899 -0.00030 -0.01181 0.00556 -0.00626 3.11273 D11 1.03327 -0.00063 -0.00942 0.00563 -0.00376 1.02950 D12 -1.05128 -0.00128 -0.01001 0.00395 -0.00607 -1.05735 D13 1.06755 0.00050 0.00477 0.00188 0.00662 1.07418 D14 3.11945 0.00062 0.00276 0.00294 0.00571 3.12515 D15 -1.05464 0.00097 0.00366 0.00290 0.00654 -1.04809 D16 0.94300 -0.00103 0.00013 -0.00131 -0.00121 0.94179 D17 -1.15368 -0.00147 -0.00325 -0.00109 -0.00436 -1.15804 D18 2.97122 0.00021 -0.00139 -0.00190 -0.00332 2.96791 D19 -1.14675 -0.00034 0.00149 -0.00004 0.00142 -1.14533 D20 3.03975 -0.00078 -0.00190 0.00018 -0.00172 3.03803 D21 0.88147 0.00090 -0.00003 -0.00064 -0.00068 0.88079 D22 2.94303 0.00017 0.00304 -0.00267 0.00037 2.94340 D23 0.84635 -0.00027 -0.00034 -0.00245 -0.00278 0.84357 D24 -1.31194 0.00141 0.00152 -0.00327 -0.00173 -1.31367 D25 -3.13495 -0.00124 -0.03635 -0.00364 -0.03997 3.10826 D26 0.99593 0.00091 -0.02864 -0.00644 -0.03510 0.96083 D27 -1.04726 -0.00156 -0.03661 -0.00482 -0.04142 -1.08868 D28 3.08363 0.00059 -0.02890 -0.00761 -0.03656 3.04707 D29 1.08525 -0.00153 -0.03502 -0.00564 -0.04063 1.04462 D30 -1.06705 0.00062 -0.02731 -0.00844 -0.03576 -1.10281 D31 -0.85859 0.00029 0.00225 -0.00034 0.00191 -0.85668 D32 1.29927 0.00055 -0.00003 0.00180 0.00177 1.30104 D33 -2.93033 -0.00096 0.00128 -0.00115 0.00014 -2.93020 D34 1.26532 0.00066 0.00314 0.00020 0.00333 1.26865 D35 -2.86000 0.00093 0.00086 0.00234 0.00319 -2.85681 D36 -0.80642 -0.00058 0.00217 -0.00061 0.00155 -0.80487 D37 -2.92785 -0.00015 0.00290 0.00210 0.00499 -2.92286 D38 -0.76999 0.00012 0.00062 0.00424 0.00485 -0.76514 D39 1.28360 -0.00139 0.00193 0.00129 0.00322 1.28681 D40 -1.09310 0.00087 -0.00553 0.01962 0.01411 -1.07899 D41 3.07397 -0.00021 -0.00552 0.01888 0.01335 3.08733 D42 1.04672 -0.00051 -0.00614 0.01790 0.01176 1.05847 D43 -1.41005 0.00046 0.00385 -0.00348 0.00038 -1.40968 D44 0.84520 -0.00057 0.00005 0.00067 0.00069 0.84590 D45 2.82301 -0.00003 0.00088 -0.00266 -0.00177 2.82124 D46 2.75660 -0.00123 0.00399 -0.00516 -0.00115 2.75545 D47 -1.27133 -0.00226 0.00019 -0.00101 -0.00084 -1.27217 D48 0.70648 -0.00172 0.00102 -0.00434 -0.00330 0.70317 D49 0.66006 0.00207 0.00496 -0.00163 0.00333 0.66339 D50 2.91532 0.00103 0.00116 0.00251 0.00365 2.91896 D51 -1.39006 0.00158 0.00199 -0.00082 0.00118 -1.38888 D52 -1.32733 0.00421 0.06158 0.00681 0.06841 -1.25892 D53 0.82790 0.00511 0.06139 0.00894 0.07031 0.89821 D54 2.91476 0.00346 0.06026 0.00694 0.06720 2.98196 D55 3.08443 -0.00138 -0.05120 0.02265 -0.02854 3.05589 D56 -1.10757 -0.00036 -0.04163 0.02831 -0.01334 -1.12091 D57 0.97912 0.00019 -0.04276 0.02803 -0.01470 0.96442 D58 0.84507 -0.00078 -0.04816 0.02074 -0.02743 0.81764 D59 2.93626 0.00025 -0.03859 0.02640 -0.01223 2.92404 D60 -1.26023 0.00079 -0.03972 0.02612 -0.01359 -1.27382 D61 -1.15659 -0.00048 -0.05127 0.02477 -0.02649 -1.18308 D62 0.93460 0.00054 -0.04171 0.03043 -0.01129 0.92331 D63 3.02129 0.00109 -0.04284 0.03016 -0.01266 3.00864 D64 -0.95886 -0.00057 -0.00261 -0.00233 -0.00492 -0.96378 D65 1.27234 0.00151 -0.00613 0.00305 -0.00309 1.26926 D66 -2.96982 -0.00008 -0.00175 -0.00151 -0.00325 -2.97306 D67 2.50929 0.00034 -0.22164 -0.03632 -0.25785 2.25144 D68 0.44557 -0.00036 -0.22446 -0.04225 -0.26686 0.17871 D69 -1.65213 0.00143 -0.22765 -0.03503 -0.26264 -1.91477 D70 2.74449 0.00192 -0.04989 -0.01056 -0.06043 2.68407 D71 0.49896 -0.00031 -0.05174 -0.00798 -0.05973 0.43923 D72 -1.29105 0.00325 -0.04839 -0.00958 -0.05799 -1.34903 D73 1.32723 0.00172 0.01044 0.01362 0.02407 1.35130 D74 -0.86227 0.00064 0.00784 0.01530 0.02312 -0.83915 D75 -3.07720 0.00241 0.00631 0.01599 0.02230 -3.05490 D76 -1.08266 -0.00141 0.05973 0.02069 0.08038 -1.00228 D77 1.08948 -0.00008 0.05942 0.02195 0.08140 1.17089 D78 -2.99754 -0.00076 0.05864 0.02014 0.07879 -2.91875 Item Value Threshold Converged? Maximum Force 0.010542 0.002500 NO RMS Force 0.001739 0.001667 NO Maximum Displacement 0.999912 0.010000 NO RMS Displacement 0.177571 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533019 0.000000 3 C 2.504349 1.547735 0.000000 4 C 2.893092 2.539201 1.548021 0.000000 5 C 2.394928 2.918664 2.565954 1.549020 0.000000 6 C 3.091397 3.818623 3.271985 2.555106 1.541342 7 O 1.397530 2.372044 3.723758 4.158667 3.576601 8 N 2.431741 1.456377 2.472992 3.014549 3.488746 9 O 2.973709 2.452218 1.426556 2.416038 3.064754 10 O 3.620388 3.038330 2.399192 1.416656 2.459047 11 O 1.422936 2.434377 2.894062 2.466216 1.422341 12 O 3.507193 4.654433 4.483755 3.816692 2.438205 13 P 5.139433 6.258650 5.935487 5.099204 3.799658 14 O 5.827791 7.118561 7.007659 6.343368 4.964033 15 O 5.873331 6.719812 6.042020 5.219977 4.289681 16 O 5.729718 6.743131 6.361324 5.197907 3.938756 17 H 1.099796 2.172347 2.752995 3.250139 2.660608 18 H 2.126267 1.109423 2.165657 3.480587 3.880503 19 H 3.457035 2.178652 1.100411 2.130278 3.470380 20 H 3.814473 3.467577 2.156027 1.096574 2.157466 21 H 3.272179 3.804185 3.464967 2.143128 1.096258 22 H 4.087876 4.603607 3.755285 2.798626 2.145312 23 H 2.954306 3.548579 2.963420 2.775461 2.185823 24 H 1.925133 3.218522 4.418966 4.651364 3.761963 25 H 3.340209 2.063718 2.721833 3.417979 4.224821 26 H 2.599661 2.046882 3.363188 3.889442 4.075155 27 H 3.328898 2.625620 1.959421 3.262354 3.932114 28 H 3.200064 2.712572 2.619936 1.927120 2.524537 29 H 5.984942 6.818362 6.147987 5.549145 4.697108 30 H 5.514071 6.605461 6.416543 5.246850 3.879554 6 7 8 9 10 6 C 0.000000 7 O 4.308570 0.000000 8 N 4.752815 2.744019 0.000000 9 O 3.060482 4.252518 3.724154 0.000000 10 O 3.776982 4.614072 2.803028 3.618268 0.000000 11 O 2.486357 2.267448 2.863788 3.537513 3.046035 12 O 1.448519 4.388789 5.524920 4.271621 4.879582 13 P 2.677704 5.961764 7.093810 5.612310 6.099598 14 O 3.866371 6.410247 7.996667 6.595956 7.363752 15 O 2.926435 6.924531 7.671963 5.490330 6.323259 16 O 3.294264 6.531357 7.302480 6.337786 5.888244 17 H 2.761382 2.070630 3.388574 2.651614 4.285024 18 H 4.526920 2.642043 2.162056 2.606061 4.051528 19 H 4.251645 4.528483 2.655137 2.097077 2.470381 20 H 2.610163 5.148054 4.044122 2.538093 2.052777 21 H 2.146479 4.253363 4.055710 4.083342 2.545140 22 H 1.092940 5.345339 5.458299 3.499768 3.935625 23 H 1.092104 4.222310 4.736078 2.329562 4.154161 24 H 4.304778 0.972130 3.623957 4.809105 5.178522 25 H 5.469437 3.673509 1.014986 4.000651 3.006394 26 H 5.312632 2.356298 1.014038 4.485440 3.678806 27 H 3.932932 4.425954 3.924211 0.970761 4.323102 28 H 4.014694 3.963319 2.144700 3.948412 0.978601 29 H 3.199702 7.033553 7.906901 5.389114 6.772700 30 H 3.550048 6.152609 7.022949 6.560991 5.791124 11 12 13 14 15 11 O 0.000000 12 O 2.805734 0.000000 13 P 4.341645 1.633888 0.000000 14 O 5.194528 2.566978 1.472214 0.000000 15 O 5.194949 2.620778 1.624207 2.636302 0.000000 16 O 4.604355 2.573273 1.622985 2.660286 2.437195 17 H 2.067293 3.103847 4.698067 5.283118 5.325275 18 H 3.351816 5.309051 6.915735 7.655982 7.325310 19 H 3.836034 5.527475 6.925969 8.054687 6.920582 20 H 3.373593 4.009385 5.046338 6.388633 4.831429 21 H 1.992317 2.723143 3.761190 4.995990 4.338223 22 H 3.381714 2.103713 2.705214 4.084637 2.436261 23 H 2.874517 2.074458 3.307163 4.284161 3.339652 24 H 2.415287 4.060342 5.529534 5.801689 6.656030 25 H 3.804102 6.378175 7.927265 8.892475 8.377347 26 H 3.130284 5.869562 7.454058 8.216906 8.200683 27 H 4.182924 5.033701 6.398356 7.270706 6.283842 28 H 2.628844 4.917096 6.240908 7.393721 6.696809 29 H 5.523908 2.928425 2.156541 2.791048 0.971496 30 H 4.299784 2.704788 2.151065 2.932523 3.308350 16 17 18 19 20 16 O 0.000000 17 H 5.572529 0.000000 18 H 7.580698 2.416235 0.000000 19 H 7.248500 3.792762 2.595753 0.000000 20 H 5.120161 3.944730 4.274063 2.524961 0.000000 21 H 3.442645 3.654408 4.838408 4.217549 2.582678 22 H 3.052918 3.799426 5.341706 4.576017 2.434475 23 H 4.231646 2.321484 4.023452 3.962305 2.800670 24 H 6.137921 2.310846 3.517207 5.316746 5.586206 25 H 8.105885 4.195864 2.490169 2.476690 4.322040 26 H 7.688414 3.608010 2.490158 3.624086 4.955164 27 H 7.225364 2.956219 2.360248 2.349465 3.440874 28 H 6.043766 4.056305 3.771440 2.808751 2.835279 29 H 3.319631 5.281916 7.290342 7.038554 5.152835 30 H 0.971550 5.495752 7.481969 7.315107 5.355045 21 22 23 24 25 21 H 0.000000 22 H 2.397338 0.000000 23 H 3.062864 1.779940 0.000000 24 H 4.332322 5.370390 4.311337 0.000000 25 H 4.768928 6.070935 5.388640 4.589818 0.000000 26 H 4.591495 6.121627 5.307913 3.225247 1.661519 27 H 4.976181 4.426149 3.094830 5.054073 4.078349 28 H 2.602864 4.385703 4.408021 4.540998 2.515044 29 H 4.942438 2.855765 3.296407 6.772581 8.597171 30 H 3.270878 3.535316 4.538648 5.700220 7.871876 26 27 28 29 30 26 H 0.000000 27 H 4.604194 0.000000 28 H 2.883304 4.569557 0.000000 29 H 8.427430 6.081914 7.148057 0.000000 30 H 7.308577 7.433255 5.799602 4.128588 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737789 1.300301 0.379890 2 6 0 2.966825 0.395422 0.524157 3 6 0 2.490243 -1.064460 0.716767 4 6 0 1.531507 -1.469717 -0.429077 5 6 0 0.422206 -0.412461 -0.655179 6 6 0 -0.724545 -0.568752 0.362796 7 8 0 2.185762 2.599492 0.125899 8 7 0 3.784524 0.518011 -0.674748 9 8 0 1.804882 -1.219025 1.958319 10 8 0 2.308276 -1.679897 -1.594996 11 8 0 0.947901 0.906674 -0.736301 12 8 0 -1.673578 0.510512 0.181873 13 15 0 -3.268005 0.193820 0.017259 14 8 0 -4.089382 1.333243 0.458246 15 8 0 -3.549412 -1.231321 0.743779 16 8 0 -3.420750 -0.322287 -1.513879 17 1 0 1.126764 1.256645 1.293287 18 1 0 3.476203 0.716410 1.455994 19 1 0 3.351297 -1.745718 0.643432 20 1 0 1.049085 -2.413949 -0.149486 21 1 0 0.008491 -0.591234 -1.654510 22 1 0 -1.197313 -1.538570 0.188265 23 1 0 -0.347277 -0.534358 1.387089 24 1 0 1.399272 3.158988 0.009995 25 1 0 4.630400 -0.039967 -0.616846 26 1 0 4.021590 1.488658 -0.847715 27 1 0 2.426438 -1.011073 2.674421 28 1 0 2.593316 -0.790351 -1.886751 29 1 0 -3.577268 -1.109654 1.707224 30 1 0 -3.086346 0.359674 -2.119695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8933242 0.2490006 0.2334216 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1450.8375931533 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98650963 A.U. after 13 cycles Convg = 0.6041D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009814148 RMS 0.001698736 Step number 28 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.95D+00 RLast= 5.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -23.17446 -0.00146 0.00228 0.00263 0.00304 Eigenvalues --- 0.00507 0.00993 0.01286 0.01393 0.02293 Eigenvalues --- 0.02892 0.03332 0.03690 0.04106 0.04710 Eigenvalues --- 0.04818 0.04911 0.05050 0.05165 0.05468 Eigenvalues --- 0.05576 0.05751 0.05840 0.06092 0.06294 Eigenvalues --- 0.06384 0.06887 0.07212 0.07631 0.08893 Eigenvalues --- 0.09483 0.10219 0.11028 0.11680 0.13817 Eigenvalues --- 0.13950 0.14207 0.14439 0.14978 0.15919 Eigenvalues --- 0.15967 0.16007 0.16174 0.16368 0.16921 Eigenvalues --- 0.17037 0.17567 0.18547 0.19138 0.20936 Eigenvalues --- 0.21201 0.22219 0.23467 0.25518 0.26174 Eigenvalues --- 0.26640 0.28002 0.28590 0.29213 0.32625 Eigenvalues --- 0.34330 0.34372 0.34404 0.34477 0.34585 Eigenvalues --- 0.34655 0.34969 0.36894 0.37591 0.39168 Eigenvalues --- 0.40668 0.41466 0.43960 0.44319 0.45111 Eigenvalues --- 0.51160 0.51543 0.51726 0.56302 0.62200 Eigenvalues --- 0.77278 0.78964 0.98677 0.998041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 23.174460 Eigenvector: 1 R1 0.00724 R2 -0.00631 R3 -0.05129 R4 0.00349 R5 -0.02078 R6 -0.07268 R7 0.03066 R8 -0.02583 R9 0.01216 R10 0.01700 R11 -0.02690 R12 0.09797 R13 0.03191 R14 0.08783 R15 -0.08067 R16 0.02381 R17 0.06232 R18 -0.00188 R19 0.01831 R20 0.04847 R21 -0.04182 R22 -0.08471 R23 0.01837 R24 0.02294 R25 0.51233 R26 -0.11536 R27 0.25967 R28 0.25292 R29 0.00982 R30 0.00359 A1 0.03193 A2 0.01150 A3 0.00056 A4 -0.08018 A5 0.02249 A6 0.01219 A7 -0.00656 A8 0.01412 A9 -0.03229 A10 0.01252 A11 -0.02015 A12 0.02906 A13 -0.04348 A14 0.00207 A15 0.01828 A16 0.00058 A17 -0.02775 A18 0.04760 A19 -0.00943 A20 -0.06676 A21 -0.04182 A22 0.03201 A23 -0.01723 A24 0.10510 A25 -0.14857 A26 0.05600 A27 0.02138 A28 0.09864 A29 0.03340 A30 -0.05730 A31 0.04890 A32 -0.04019 A33 -0.07058 A34 -0.04931 A35 0.07793 A36 0.03074 A37 0.01449 A38 0.07551 A39 0.07353 A40 -0.00597 A41 -0.01405 A42 0.10181 A43 -0.05123 A44 -0.19652 A45 0.03270 A46 -0.01917 A47 -0.11600 A48 -0.10036 A49 -0.01413 A50 0.22655 A51 0.02042 A52 -0.03451 D1 0.01048 D2 0.03021 D3 0.05382 D4 -0.06095 D5 -0.04123 D6 -0.01762 D7 -0.03769 D8 -0.01797 D9 0.00564 D10 0.04246 D11 0.05553 D12 0.07791 D13 -0.00295 D14 -0.00557 D15 -0.01919 D16 0.03206 D17 0.05868 D18 -0.01592 D19 0.01124 D20 0.03786 D21 -0.03674 D22 -0.01980 D23 0.00681 D24 -0.06778 D25 0.05370 D26 -0.04576 D27 0.06212 D28 -0.03734 D29 0.06646 D30 -0.03301 D31 -0.00677 D32 -0.01918 D33 0.04666 D34 -0.03093 D35 -0.04334 D36 0.02250 D37 0.01010 D38 -0.00231 D39 0.06353 D40 -0.03712 D41 0.01516 D42 0.02148 D43 -0.03334 D44 0.02293 D45 -0.00479 D46 0.03690 D47 0.09318 D48 0.06546 D49 -0.10136 D50 -0.04509 D51 -0.07281 D52 -0.19783 D53 -0.23539 D54 -0.16816 D55 0.07600 D56 0.02087 D57 -0.00810 D58 0.04452 D59 -0.01061 D60 -0.03959 D61 0.03876 D62 -0.01637 D63 -0.04534 D64 0.00830 D65 -0.06431 D66 -0.01035 D67 -0.05605 D68 -0.00729 D69 -0.06470 D70 -0.09085 D71 0.02933 D72 -0.16979 D73 -0.05301 D74 -0.00693 D75 -0.09949 D76 0.07936 D77 0.01639 D78 0.05389 Eigenvalue 2 out of range, new value = 0.001457 Eigenvector: 1 R1 -0.00093 R2 -0.00127 R3 0.00154 R4 -0.00006 R5 -0.00279 R6 -0.00170 R7 -0.00066 R8 0.00081 R9 0.00220 R10 -0.00036 R11 0.00375 R12 0.00002 R13 0.00034 R14 0.00119 R15 -0.00523 R16 0.00020 R17 -0.00206 R18 0.00270 R19 0.00116 R20 0.00031 R21 -0.00083 R22 -0.00129 R23 -0.00020 R24 -0.00308 R25 0.00096 R26 -0.00169 R27 0.00518 R28 0.01059 R29 -0.00055 R30 0.00010 A1 0.00134 A2 -0.00083 A3 0.00155 A4 -0.00135 A5 0.00205 A6 -0.00278 A7 -0.00174 A8 0.00033 A9 -0.00365 A10 0.00361 A11 -0.00108 A12 0.00204 A13 0.00052 A14 -0.00150 A15 0.00267 A16 0.00183 A17 -0.00269 A18 -0.00087 A19 0.00007 A20 -0.00377 A21 -0.00151 A22 0.00049 A23 -0.00137 A24 0.00627 A25 -0.00907 A26 0.00512 A27 0.00154 A28 0.00245 A29 0.00086 A30 -0.00035 A31 -0.02324 A32 -0.00624 A33 -0.00598 A34 -0.00059 A35 0.03344 A36 0.00212 A37 0.00236 A38 0.00206 A39 0.00522 A40 0.00499 A41 -0.00207 A42 0.00737 A43 0.00135 A44 -0.04796 A45 -0.00130 A46 -0.01084 A47 0.00430 A48 0.01163 A49 -0.00379 A50 -0.00128 A51 0.00322 A52 -0.01132 D1 -0.00588 D2 -0.00235 D3 -0.00189 D4 -0.00717 D5 -0.00364 D6 -0.00318 D7 -0.01018 D8 -0.00665 D9 -0.00619 D10 0.02777 D11 0.02876 D12 0.03182 D13 -0.00145 D14 -0.00109 D15 -0.00101 D16 0.00569 D17 0.00403 D18 0.00429 D19 0.00420 D20 0.00254 D21 0.00280 D22 -0.00006 D23 -0.00172 D24 -0.00146 D25 0.04439 D26 0.03267 D27 0.04464 D28 0.03292 D29 0.04749 D30 0.03577 D31 0.00530 D32 0.00333 D33 0.00790 D34 0.00494 D35 0.00297 D36 0.00754 D37 0.00339 D38 0.00142 D39 0.00599 D40 -0.05069 D41 -0.05159 D42 -0.04893 D43 -0.01274 D44 -0.01277 D45 -0.00971 D46 -0.00826 D47 -0.00828 D48 -0.00523 D49 -0.01543 D50 -0.01545 D51 -0.01240 D52 -0.07391 D53 -0.07613 D54 -0.07342 D55 0.00224 D56 -0.01571 D57 -0.02052 D58 0.00101 D59 -0.01694 D60 -0.02175 D61 -0.00046 D62 -0.01841 D63 -0.02322 D64 0.01103 D65 0.00501 D66 0.00705 D67 0.51995 D68 0.54260 D69 0.51905 D70 0.09890 D71 0.09297 D72 0.09637 D73 -0.14607 D74 -0.14382 D75 -0.14444 D76 -0.10199 D77 -0.10272 D78 -0.09109 Cosine: -0.493 < 0.840 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 2.03014 -1.03014 Cosine: 0.982 > 0.970 Length: 1.719 GDIIS step was calculated using 2 of the last 28 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.14175593 RMS(Int)= 0.04510930 Iteration 2 RMS(Cart)= 0.12546905 RMS(Int)= 0.01764045 Iteration 3 RMS(Cart)= 0.07422515 RMS(Int)= 0.00193888 Iteration 4 RMS(Cart)= 0.00340998 RMS(Int)= 0.00005237 Iteration 5 RMS(Cart)= 0.00000526 RMS(Int)= 0.00005233 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89699 0.00004 -0.00012 0.00200 0.00188 2.89886 R2 2.64095 0.00009 0.00038 0.00106 0.00144 2.64238 R3 2.68896 -0.00004 -0.00021 -0.00241 -0.00262 2.68634 R4 2.07831 0.00003 -0.00016 0.00056 0.00041 2.07872 R5 2.92480 0.00073 0.00061 0.00319 0.00380 2.92860 R6 2.75215 0.00118 0.00064 -0.00006 0.00058 2.75274 R7 2.09650 -0.00043 0.00005 0.00137 0.00143 2.09793 R8 2.92534 0.00082 0.00022 -0.00144 -0.00122 2.92412 R9 2.69580 -0.00008 -0.00038 -0.00218 -0.00256 2.69324 R10 2.07947 -0.00036 0.00006 0.00041 0.00047 2.07995 R11 2.92722 -0.00005 0.00007 -0.00572 -0.00565 2.92157 R12 2.67709 -0.00284 0.00005 0.00004 0.00009 2.67719 R13 2.07223 -0.00051 -0.00031 0.00006 -0.00025 2.07198 R14 2.91272 -0.00218 -0.00040 -0.00283 -0.00323 2.90949 R15 2.68784 0.00236 0.00057 0.00603 0.00660 2.69444 R16 2.07163 -0.00038 -0.00022 0.00013 -0.00009 2.07154 R17 2.73730 -0.00075 0.00066 0.00171 0.00237 2.73968 R18 2.06536 0.00015 -0.00032 -0.00212 -0.00243 2.06292 R19 2.06378 -0.00070 0.00029 -0.00202 -0.00173 2.06204 R20 1.83706 -0.00109 -0.00006 -0.00051 -0.00057 1.83649 R21 1.91805 0.00095 0.00019 0.00071 0.00089 1.91894 R22 1.91625 0.00179 0.00033 0.00106 0.00138 1.91764 R23 1.83447 -0.00038 0.00005 0.00016 0.00021 1.83468 R24 1.84929 -0.00015 0.00093 0.00175 0.00268 1.85197 R25 3.08760 -0.00981 0.00053 -0.00273 -0.00221 3.08539 R26 2.78208 0.00220 0.00026 0.00187 0.00214 2.78422 R27 3.06931 -0.00473 -0.00067 -0.00554 -0.00621 3.06310 R28 3.06700 -0.00447 -0.00116 -0.01186 -0.01302 3.05397 R29 1.83586 0.00010 0.00008 0.00065 0.00073 1.83659 R30 1.83596 0.00016 0.00007 -0.00004 0.00003 1.83599 A1 1.88477 -0.00068 0.00006 -0.00138 -0.00131 1.88346 A2 1.93433 -0.00005 -0.00107 0.00354 0.00243 1.93676 A3 1.92179 -0.00025 0.00012 -0.00344 -0.00332 1.91846 A4 1.86768 0.00171 0.00016 0.00187 0.00204 1.86972 A5 1.94543 -0.00045 -0.00017 -0.00280 -0.00298 1.94244 A6 1.90931 -0.00022 0.00087 0.00235 0.00324 1.91255 A7 1.89822 -0.00010 0.00015 0.00178 0.00189 1.90011 A8 1.89967 -0.00021 -0.00076 0.00153 0.00078 1.90045 A9 1.85080 0.00080 0.00040 0.00327 0.00368 1.85448 A10 1.93342 -0.00019 -0.00061 -0.00231 -0.00291 1.93051 A11 1.88573 0.00052 0.00035 -0.00088 -0.00054 1.88520 A12 1.99248 -0.00077 0.00051 -0.00294 -0.00244 1.99004 A13 1.92359 0.00117 -0.00047 0.00198 0.00148 1.92507 A14 1.93739 -0.00004 0.00005 0.00093 0.00099 1.93838 A15 1.91210 -0.00047 -0.00092 -0.00232 -0.00324 1.90886 A16 1.89473 -0.00050 0.00137 -0.00630 -0.00492 1.88980 A17 1.84753 0.00075 -0.00013 0.00464 0.00453 1.85206 A18 1.94642 -0.00085 0.00010 0.00123 0.00133 1.94775 A19 1.95291 -0.00004 0.00079 -0.00117 -0.00044 1.95247 A20 1.88435 0.00175 0.00052 0.00455 0.00508 1.88943 A21 1.88511 0.00079 0.00079 0.00006 0.00086 1.88597 A22 1.95389 -0.00073 -0.00075 0.00082 0.00009 1.95398 A23 1.88586 0.00053 -0.00012 0.00163 0.00151 1.88737 A24 1.90002 -0.00234 -0.00123 -0.00615 -0.00739 1.89264 A25 1.94678 0.00351 0.00138 0.01066 0.01206 1.95884 A26 1.95698 -0.00113 -0.00126 -0.00536 -0.00666 1.95032 A27 1.86713 -0.00064 0.00006 -0.00102 -0.00096 1.86617 A28 1.98962 -0.00235 0.00002 -0.00240 -0.00235 1.98727 A29 1.88046 -0.00081 0.00016 -0.00334 -0.00321 1.87726 A30 1.81186 0.00131 -0.00044 0.00070 0.00026 1.81212 A31 1.90647 -0.00082 0.00286 0.02226 0.02504 1.93151 A32 1.88214 0.00117 -0.00030 0.00894 0.00851 1.89065 A33 1.93824 0.00249 0.00012 0.01059 0.01085 1.94909 A34 1.93670 0.00037 0.00458 -0.00904 -0.00481 1.93189 A35 1.89654 -0.00192 -0.00668 -0.02768 -0.03445 1.86208 A36 1.90408 -0.00123 -0.00042 -0.00471 -0.00535 1.89873 A37 1.87274 -0.00001 -0.00084 -0.00140 -0.00225 1.87049 A38 1.95485 -0.00139 -0.00068 -0.00089 -0.00159 1.95326 A39 1.93077 -0.00157 -0.00119 -0.00390 -0.00511 1.92566 A40 1.91890 -0.00000 -0.00068 -0.00473 -0.00545 1.91345 A41 1.88724 0.00025 0.00019 0.00237 0.00257 1.88980 A42 1.84441 -0.00223 -0.00292 -0.00335 -0.00626 1.83815 A43 2.00092 0.00106 -0.00034 -0.00069 -0.00108 1.99985 A44 2.10310 0.00908 0.00290 0.05595 0.05885 2.16195 A45 1.94363 -0.00030 0.00018 0.00243 0.00263 1.94626 A46 1.86929 0.00102 0.00109 0.01074 0.01185 1.88114 A47 1.82195 0.00149 -0.00072 -0.00366 -0.00439 1.81756 A48 2.03582 0.00103 -0.00099 -0.01374 -0.01472 2.02110 A49 2.06712 -0.00002 0.00121 0.00161 0.00281 2.06993 A50 1.69780 -0.00329 -0.00082 0.00433 0.00352 1.70132 A51 1.91631 0.00039 -0.00026 -0.00384 -0.00410 1.91221 A52 1.90992 0.00140 0.00211 0.01168 0.01379 1.92371 D1 -3.07972 -0.00019 -0.00104 0.01116 0.01012 -3.06960 D2 -0.97170 -0.00060 -0.00215 0.01034 0.00819 -0.96351 D3 1.17923 -0.00116 -0.00173 0.00963 0.00791 1.18713 D4 -1.03923 0.00144 -0.00141 0.01458 0.01316 -1.02606 D5 1.06879 0.00103 -0.00253 0.01375 0.01123 1.08002 D6 -3.06346 0.00047 -0.00210 0.01304 0.01094 -3.05252 D7 1.07570 0.00096 -0.00095 0.01757 0.01662 1.09232 D8 -3.09946 0.00055 -0.00206 0.01675 0.01468 -3.08479 D9 -0.94854 -0.00001 -0.00163 0.01604 0.01440 -0.93414 D10 3.11273 -0.00016 -0.00288 -0.02610 -0.02899 3.08374 D11 1.02950 -0.00066 -0.00173 -0.03056 -0.03227 0.99724 D12 -1.05735 -0.00120 -0.00279 -0.03298 -0.03577 -1.09312 D13 1.07418 0.00026 0.00304 -0.00235 0.00066 1.07484 D14 3.12515 0.00042 0.00262 -0.00099 0.00162 3.12677 D15 -1.04809 0.00076 0.00300 -0.00191 0.00108 -1.04701 D16 0.94179 -0.00105 -0.00056 -0.01018 -0.01075 0.93104 D17 -1.15804 -0.00117 -0.00200 -0.00419 -0.00620 -1.16424 D18 2.96791 0.00026 -0.00152 -0.00477 -0.00631 2.96160 D19 -1.14533 -0.00063 0.00065 -0.01178 -0.01113 -1.15646 D20 3.03803 -0.00075 -0.00079 -0.00579 -0.00657 3.03145 D21 0.88079 0.00069 -0.00031 -0.00637 -0.00668 0.87411 D22 2.94340 0.00011 0.00017 -0.00589 -0.00573 2.93767 D23 0.84357 -0.00001 -0.00127 0.00010 -0.00117 0.84240 D24 -1.31367 0.00142 -0.00079 -0.00048 -0.00128 -1.31495 D25 3.10826 -0.00117 -0.01835 -0.01903 -0.03736 3.07090 D26 0.96083 0.00097 -0.01612 -0.00945 -0.02556 0.93526 D27 -1.08868 -0.00153 -0.01902 -0.01729 -0.03631 -1.12499 D28 3.04707 0.00061 -0.01679 -0.00770 -0.02452 3.02255 D29 1.04462 -0.00155 -0.01866 -0.02237 -0.04102 1.00361 D30 -1.10281 0.00058 -0.01642 -0.01279 -0.02922 -1.13203 D31 -0.85668 0.00021 0.00088 -0.00655 -0.00567 -0.86235 D32 1.30104 0.00048 0.00081 -0.00311 -0.00229 1.29875 D33 -2.93020 -0.00092 0.00006 -0.00789 -0.00782 -2.93802 D34 1.26865 0.00058 0.00153 -0.00821 -0.00669 1.26196 D35 -2.85681 0.00085 0.00146 -0.00477 -0.00330 -2.86012 D36 -0.80487 -0.00055 0.00071 -0.00955 -0.00884 -0.81370 D37 -2.92286 -0.00027 0.00229 -0.00749 -0.00520 -2.92806 D38 -0.76514 0.00000 0.00223 -0.00404 -0.00182 -0.76696 D39 1.28681 -0.00140 0.00148 -0.00883 -0.00735 1.27946 D40 -1.07899 0.00082 0.00648 0.05740 0.06386 -1.01513 D41 3.08733 -0.00029 0.00613 0.05848 0.06462 -3.13124 D42 1.05847 -0.00042 0.00540 0.05595 0.06134 1.11981 D43 -1.40968 0.00073 0.00017 0.01469 0.01487 -1.39481 D44 0.84590 -0.00047 0.00032 0.01593 0.01624 0.86214 D45 2.82124 0.00016 -0.00081 0.01347 0.01265 2.83389 D46 2.75545 -0.00098 -0.00053 0.00906 0.00854 2.76399 D47 -1.27217 -0.00218 -0.00038 0.01030 0.00991 -1.26226 D48 0.70317 -0.00155 -0.00152 0.00784 0.00632 0.70950 D49 0.66339 0.00202 0.00153 0.01510 0.01664 0.68003 D50 2.91896 0.00082 0.00167 0.01635 0.01801 2.93697 D51 -1.38888 0.00145 0.00054 0.01389 0.01442 -1.37446 D52 -1.25892 0.00382 0.03141 0.02136 0.05279 -1.20613 D53 0.89821 0.00452 0.03228 0.02360 0.05586 0.95407 D54 2.98196 0.00319 0.03086 0.02211 0.05297 3.03493 D55 3.05589 -0.00103 -0.01310 0.03336 0.02020 3.07609 D56 -1.12091 -0.00036 -0.00612 0.04071 0.03464 -1.08626 D57 0.96442 0.00032 -0.00675 0.04675 0.03997 1.00439 D58 0.81764 -0.00054 -0.01259 0.03349 0.02086 0.83850 D59 2.92404 0.00013 -0.00561 0.04084 0.03530 2.95934 D60 -1.27382 0.00082 -0.00624 0.04688 0.04063 -1.23319 D61 -1.18308 -0.00033 -0.01217 0.03609 0.02387 -1.15921 D62 0.92331 0.00034 -0.00518 0.04344 0.03831 0.96162 D63 3.00864 0.00102 -0.00581 0.04948 0.04364 3.05228 D64 -0.96378 -0.00056 -0.00226 -0.01229 -0.01454 -0.97831 D65 1.26926 0.00131 -0.00142 -0.00422 -0.00563 1.26363 D66 -2.97306 -0.00002 -0.00149 -0.00901 -0.01050 -2.98356 D67 2.25144 0.00004 -0.11840 -0.39575 -0.51400 1.73744 D68 0.17871 -0.00111 -0.12254 -0.41525 -0.53761 -0.35890 D69 -1.91477 0.00141 -0.12060 -0.38630 -0.50723 -2.42200 D70 2.68407 0.00225 -0.02775 -0.06444 -0.09217 2.59190 D71 0.43923 0.00037 -0.02743 -0.05651 -0.08395 0.35528 D72 -1.34903 0.00309 -0.02663 -0.06346 -0.09008 -1.43911 D73 1.35130 0.00194 0.01105 0.16477 0.17579 1.52709 D74 -0.83915 0.00073 0.01062 0.16266 0.17330 -0.66584 D75 -3.05490 0.00257 0.01024 0.16491 0.17516 -2.87974 D76 -1.00228 -0.00082 0.03691 0.05248 0.08938 -0.91290 D77 1.17089 0.00001 0.03738 0.05374 0.09113 1.26201 D78 -2.91875 -0.00119 0.03618 0.04057 0.07675 -2.84201 Item Value Threshold Converged? Maximum Force 0.009814 0.002500 NO RMS Force 0.001699 0.001667 NO Maximum Displacement 1.786353 0.010000 NO RMS Displacement 0.327843 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534012 0.000000 3 C 2.508494 1.549748 0.000000 4 C 2.892741 2.541631 1.547376 0.000000 5 C 2.395872 2.921920 2.562563 1.546030 0.000000 6 C 3.085903 3.814148 3.270082 2.561644 1.539634 7 O 1.398290 2.372340 3.727014 4.156810 3.580434 8 N 2.433482 1.456685 2.472435 3.021317 3.504889 9 O 2.982021 2.453644 1.425201 2.410155 3.052155 10 O 3.615324 3.044132 2.403107 1.416706 2.456632 11 O 1.421549 2.436120 2.892489 2.461007 1.425834 12 O 3.538730 4.681724 4.503274 3.835660 2.459258 13 P 5.048105 6.184008 5.915234 4.972981 3.604015 14 O 5.927361 7.202444 7.065004 6.292338 4.891872 15 O 5.879267 6.728381 6.089501 4.980711 3.956011 16 O 5.184438 6.281904 6.139553 4.977954 3.589312 17 H 1.100011 2.170956 2.762512 3.257239 2.662986 18 H 2.130497 1.110177 2.167563 3.482240 3.880754 19 H 3.458828 2.178220 1.100660 2.133378 3.470002 20 H 3.820042 3.470901 2.156013 1.096442 2.155882 21 H 3.273611 3.812134 3.463161 2.139758 1.096210 22 H 4.078176 4.588202 3.733383 2.798335 2.149212 23 H 2.936115 3.546069 2.987260 2.812087 2.191383 24 H 1.924069 3.217396 4.420410 4.639669 3.753972 25 H 3.340863 2.063295 2.735542 3.451158 4.258719 26 H 2.586380 2.044241 3.360896 3.885415 4.075309 27 H 3.294744 2.600658 1.960026 3.259420 3.901618 28 H 3.180445 2.686423 2.594075 1.923814 2.541767 29 H 6.345793 7.173908 6.462578 5.493689 4.562345 30 H 4.769368 5.972566 6.069956 5.024267 3.554813 6 7 8 9 10 6 C 0.000000 7 O 4.305422 0.000000 8 N 4.760378 2.740337 0.000000 9 O 3.047954 4.263386 3.723120 0.000000 10 O 3.782243 4.604596 2.813524 3.617220 0.000000 11 O 2.485885 2.268643 2.873766 3.535755 3.033826 12 O 1.449776 4.426870 5.566022 4.277798 4.896933 13 P 2.721406 5.824031 6.912753 5.742772 5.849607 14 O 3.876591 6.526519 8.018752 6.733122 7.236817 15 O 2.994306 6.884031 7.458656 5.850405 5.834540 16 O 3.383697 5.803162 6.677809 6.335663 5.484445 17 H 2.756794 2.069394 3.388409 2.667582 4.287328 18 H 4.516039 2.649437 2.161260 2.607535 4.059547 19 H 4.254062 4.527591 2.648262 2.097015 2.480801 20 H 2.628322 5.151695 4.047640 2.535529 2.047417 21 H 2.142545 4.258431 4.081213 4.069339 2.543714 22 H 1.091653 5.342034 5.463584 3.451528 3.946148 23 H 1.091187 4.198666 4.743790 2.348573 4.185984 24 H 4.298852 0.971830 3.611881 4.825898 5.151169 25 H 5.491852 3.659426 1.015458 4.005797 3.057373 26 H 5.303445 2.336208 1.014769 4.483704 3.677458 27 H 3.894261 4.392575 3.906477 0.970872 4.332224 28 H 4.030011 3.938877 2.122617 3.924621 0.980018 29 H 3.362089 7.390233 8.037732 6.014510 6.476033 30 H 3.579966 5.184945 6.283716 6.367727 5.461500 11 12 13 14 15 11 O 0.000000 12 O 2.842932 0.000000 13 P 4.108894 1.632720 0.000000 14 O 5.175854 2.569196 1.473344 0.000000 15 O 4.906384 2.628605 1.620923 2.622400 0.000000 16 O 3.948533 2.562538 1.616093 2.657432 2.433318 17 H 2.068567 3.130672 4.742748 5.467023 5.581704 18 H 3.354841 5.330416 6.912294 7.803182 7.499348 19 H 3.833831 5.547905 6.895611 8.096242 6.931955 20 H 3.372995 4.027980 4.996913 6.336349 4.663265 21 H 1.995431 2.733512 3.399708 4.798625 3.642298 22 H 3.388512 2.100443 2.797405 4.037608 2.440861 23 H 2.863619 2.049678 3.493851 4.395500 3.789597 24 H 2.401012 4.096796 5.372822 5.924302 6.600262 25 H 3.822990 6.427839 7.776742 8.923987 8.198142 26 H 3.121738 5.895135 7.228974 8.231778 7.957483 27 H 4.149321 5.005028 6.532068 7.418924 6.723576 28 H 2.625408 4.957503 5.970842 7.296905 6.203544 29 H 5.529897 3.018129 2.151010 2.717203 0.971880 30 H 3.551195 2.664318 2.154317 2.974575 3.300292 16 17 18 19 20 16 O 0.000000 17 H 5.218802 0.000000 18 H 7.169057 2.412713 0.000000 19 H 7.041170 3.800325 2.595585 0.000000 20 H 5.156112 3.961348 4.276493 2.525821 0.000000 21 H 2.960156 3.655139 4.843634 4.219873 2.574430 22 H 3.489294 3.784698 5.313791 4.559510 2.438844 23 H 4.372323 2.296278 4.010225 3.994184 2.863099 24 H 5.347046 2.320230 3.530148 5.313511 5.583269 25 H 7.552553 4.193294 2.474334 2.487209 4.350868 26 H 6.926783 3.593102 2.495377 3.621552 4.950514 27 H 7.175805 2.917247 2.329530 2.373247 3.452281 28 H 5.489707 4.043234 3.744620 2.779096 2.832070 29 H 3.300326 5.897521 7.848076 7.304191 5.072832 30 H 0.971565 4.898023 6.842621 6.999149 5.399938 21 22 23 24 25 21 H 0.000000 22 H 2.413865 0.000000 23 H 3.065927 1.774751 0.000000 24 H 4.318317 5.366895 4.285188 0.000000 25 H 4.817371 6.092782 5.412053 4.570828 0.000000 26 H 4.600049 6.113909 5.293713 3.194103 1.659325 27 H 4.949527 4.363796 3.072183 5.027135 4.071188 28 H 2.642053 4.413580 4.428058 4.504289 2.524628 29 H 4.417557 2.748940 3.931698 7.109282 8.753472 30 H 2.996628 3.947916 4.500399 4.648680 7.210625 26 27 28 29 30 26 H 0.000000 27 H 4.581853 0.000000 28 H 2.854270 4.539617 0.000000 29 H 8.561204 6.835418 6.896413 0.000000 30 H 6.402867 7.145888 5.294375 4.119417 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703476 1.276185 -0.457165 2 6 0 -2.964246 0.403070 -0.420805 3 6 0 -2.551263 -1.080907 -0.591024 4 6 0 -1.471934 -1.460616 0.450726 5 6 0 -0.314449 -0.436133 0.480265 6 6 0 0.690748 -0.659681 -0.664322 7 8 0 -2.087826 2.597254 -0.207634 8 7 0 -3.640501 0.604171 0.853624 9 8 0 -2.020074 -1.318720 -1.891977 10 8 0 -2.099796 -1.586996 1.714400 11 8 0 -0.796238 0.902728 0.571548 12 8 0 1.711380 0.369936 -0.657373 13 15 0 3.202538 0.168780 -0.023531 14 8 0 4.208756 0.966646 -0.745805 15 8 0 3.493435 -1.423539 0.061855 16 8 0 2.997773 0.430300 1.558061 17 1 0 -1.210276 1.181717 -1.435865 18 1 0 -3.569634 0.694504 -1.304584 19 1 0 -3.417581 -1.727114 -0.382785 20 1 0 -1.057269 -2.436137 0.170374 21 1 0 0.221045 -0.586830 1.424834 22 1 0 1.138527 -1.647461 -0.539862 23 1 0 0.206161 -0.613985 -1.640936 24 1 0 -1.276661 3.131784 -0.180358 25 1 0 -4.518730 0.096591 0.900875 26 1 0 -3.808918 1.592360 1.011340 27 1 0 -2.693853 -1.071569 -2.545834 28 1 0 -2.363728 -0.676937 1.964532 29 1 0 3.875942 -1.729912 -0.777415 30 1 0 2.548841 1.279713 1.702617 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8890699 0.2582190 0.2421078 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1459.2458038643 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98905968 A.U. after 15 cycles Convg = 0.7299D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012299755 RMS 0.001514930 Step number 29 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.65D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -23.15574 -0.02257 0.00043 0.00252 0.00287 Eigenvalues --- 0.00463 0.00992 0.01218 0.01378 0.01894 Eigenvalues --- 0.02329 0.03180 0.03348 0.03929 0.04133 Eigenvalues --- 0.04719 0.04828 0.05039 0.05106 0.05376 Eigenvalues --- 0.05452 0.05570 0.05717 0.05809 0.06303 Eigenvalues --- 0.06376 0.06889 0.07116 0.07420 0.08055 Eigenvalues --- 0.09329 0.10203 0.11031 0.11899 0.12372 Eigenvalues --- 0.13887 0.14203 0.14420 0.14776 0.14968 Eigenvalues --- 0.15922 0.15969 0.16095 0.16176 0.16561 Eigenvalues --- 0.16959 0.17302 0.17948 0.18713 0.19184 Eigenvalues --- 0.21165 0.21875 0.22413 0.25335 0.26177 Eigenvalues --- 0.26589 0.27919 0.28039 0.29135 0.30530 Eigenvalues --- 0.34235 0.34361 0.34401 0.34470 0.34555 Eigenvalues --- 0.34603 0.34944 0.36890 0.37456 0.38869 Eigenvalues --- 0.40664 0.41446 0.43942 0.44248 0.45125 Eigenvalues --- 0.51124 0.51492 0.51646 0.56306 0.58744 Eigenvalues --- 0.77255 0.77524 0.98400 0.997311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 23.155738 Eigenvector: 1 R1 0.00721 R2 -0.00623 R3 -0.05105 R4 0.00342 R5 -0.02096 R6 -0.07252 R7 0.03047 R8 -0.02580 R9 0.01223 R10 0.01697 R11 -0.02665 R12 0.09803 R13 0.03190 R14 0.08797 R15 -0.08088 R16 0.02372 R17 0.06118 R18 -0.00155 R19 0.01821 R20 0.04850 R21 -0.04185 R22 -0.08472 R23 0.01836 R24 0.02274 R25 0.51099 R26 -0.11546 R27 0.25993 R28 0.25377 R29 0.00969 R30 0.00352 A1 0.03192 A2 0.01178 A3 0.00063 A4 -0.08030 A5 0.02273 A6 0.01205 A7 -0.00640 A8 0.01412 A9 -0.03242 A10 0.01246 A11 -0.02000 A12 0.02913 A13 -0.04347 A14 0.00180 A15 0.01858 A16 0.00084 A17 -0.02798 A18 0.04754 A19 -0.00917 A20 -0.06678 A21 -0.04200 A22 0.03196 A23 -0.01701 A24 0.10521 A25 -0.14859 A26 0.05576 A27 0.02127 A28 0.09836 A29 0.03381 A30 -0.05707 A31 0.04906 A32 -0.03963 A33 -0.07038 A34 -0.04866 A35 0.07787 A36 0.03174 A37 0.01457 A38 0.07590 A39 0.07409 A40 -0.00496 A41 -0.01405 A42 0.10213 A43 -0.05112 A44 -0.19937 A45 0.03266 A46 -0.01988 A47 -0.11606 A48 -0.09964 A49 -0.01336 A50 0.22705 A51 0.02018 A52 -0.03475 D1 0.01032 D2 0.03010 D3 0.05375 D4 -0.06108 D5 -0.04129 D6 -0.01764 D7 -0.03775 D8 -0.01796 D9 0.00569 D10 0.04257 D11 0.05537 D12 0.07774 D13 -0.00283 D14 -0.00561 D15 -0.01937 D16 0.03235 D17 0.05877 D18 -0.01566 D19 0.01145 D20 0.03787 D21 -0.03656 D22 -0.01968 D23 0.00674 D24 -0.06769 D25 0.05339 D26 -0.04559 D27 0.06195 D28 -0.03703 D29 0.06621 D30 -0.03277 D31 -0.00659 D32 -0.01924 D33 0.04662 D34 -0.03066 D35 -0.04331 D36 0.02256 D37 0.01038 D38 -0.00227 D39 0.06359 D40 -0.03717 D41 0.01499 D42 0.02159 D43 -0.03336 D44 0.02319 D45 -0.00473 D46 0.03684 D47 0.09339 D48 0.06547 D49 -0.10140 D50 -0.04485 D51 -0.07277 D52 -0.19748 D53 -0.23492 D54 -0.16834 D55 0.07627 D56 0.02097 D57 -0.00831 D58 0.04445 D59 -0.01085 D60 -0.04012 D61 0.03899 D62 -0.01630 D63 -0.04558 D64 0.00855 D65 -0.06440 D66 -0.01016 D67 -0.05689 D68 -0.00749 D69 -0.06502 D70 -0.09104 D71 0.02927 D72 -0.16935 D73 -0.05398 D74 -0.00733 D75 -0.09796 D76 0.07896 D77 0.01615 D78 0.05496 Eigenvalue 2 out of range, new value = 0.022574 Eigenvector: 1 R1 0.02584 R2 -0.01851 R3 -0.03251 R4 0.01126 R5 0.03432 R6 -0.02232 R7 0.02601 R8 -0.00686 R9 -0.00772 R10 0.00560 R11 -0.04677 R12 0.01292 R13 0.00054 R14 -0.03981 R15 -0.00103 R16 0.00899 R17 0.06168 R18 -0.03005 R19 0.01768 R20 -0.00358 R21 0.00278 R22 0.00062 R23 0.00120 R24 0.00499 R25 0.05199 R26 0.01129 R27 -0.06299 R28 -0.09574 R29 0.00598 R30 0.00419 A1 -0.00467 A2 0.00481 A3 -0.00580 A4 0.00247 A5 -0.00267 A6 0.00596 A7 -0.00594 A8 0.02564 A9 0.01220 A10 0.00133 A11 -0.01853 A12 -0.01439 A13 0.02506 A14 0.00027 A15 -0.02404 A16 -0.05392 A17 0.01984 A18 0.03398 A19 -0.01510 A20 0.02083 A21 -0.02038 A22 0.02243 A23 -0.01411 A24 0.00518 A25 -0.00256 A26 -0.03592 A27 0.00105 A28 0.08869 A29 -0.05748 A30 -0.00085 A31 0.07624 A32 0.04928 A33 -0.03556 A34 0.02815 A35 -0.02880 A36 -0.09317 A37 -0.02205 A38 0.03761 A39 0.00396 A40 -0.01410 A41 0.00515 A42 -0.07018 A43 -0.00886 A44 0.36367 A45 -0.00305 A46 0.10825 A47 0.01268 A48 -0.05614 A49 -0.00554 A50 -0.04327 A51 0.04443 A52 0.06787 D1 0.07629 D2 0.08973 D3 0.09443 D4 0.07919 D5 0.09263 D6 0.09733 D7 0.08596 D8 0.09939 D9 0.10410 D10 0.02143 D11 0.01691 D12 0.00964 D13 0.04492 D14 0.04341 D15 0.04507 D16 -0.08263 D17 -0.03174 D18 -0.05828 D19 -0.11122 D20 -0.06033 D21 -0.08687 D22 -0.08114 D23 -0.03026 D24 -0.05680 D25 0.01117 D26 0.00034 D27 0.02075 D28 0.00992 D29 -0.01292 D30 -0.02374 D31 -0.01509 D32 0.01794 D33 0.02426 D34 -0.03374 D35 -0.00071 D36 0.00561 D37 -0.01115 D38 0.02188 D39 0.02820 D40 0.09809 D41 0.10198 D42 0.09135 D43 0.01105 D44 0.10010 D45 0.08173 D46 -0.02124 D47 0.06780 D48 0.04944 D49 -0.03204 D50 0.05700 D51 0.03863 D52 -0.20089 D53 -0.19038 D54 -0.19085 D55 0.09395 D56 0.20780 D57 0.10285 D58 0.06935 D59 0.18321 D60 0.07826 D61 0.05792 D62 0.17178 D63 0.06683 D64 -0.13009 D65 -0.08899 D66 -0.11445 D67 0.31025 D68 0.18006 D69 0.29344 D70 -0.07454 D71 -0.08132 D72 -0.07443 D73 0.04152 D74 -0.00207 D75 0.06468 D76 -0.07256 D77 -0.06979 D78 -0.17624 Cosine: 0.782 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.12569001 RMS(Int)= 0.01416264 Iteration 2 RMS(Cart)= 0.05769758 RMS(Int)= 0.00114822 Iteration 3 RMS(Cart)= 0.00195318 RMS(Int)= 0.00005199 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00005198 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005198 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89886 -0.00020 0.00000 -0.00314 -0.00314 2.89572 R2 2.64238 0.00034 0.00000 0.00864 0.00864 2.65102 R3 2.68634 0.00049 0.00000 0.00782 0.00780 2.69414 R4 2.07872 -0.00014 0.00000 -0.00300 -0.00300 2.07572 R5 2.92860 0.00007 0.00000 -0.00472 -0.00471 2.92389 R6 2.75274 0.00134 0.00000 0.00482 0.00482 2.75756 R7 2.09793 -0.00088 0.00000 -0.00543 -0.00543 2.09250 R8 2.92412 0.00055 0.00000 -0.00027 -0.00025 2.92387 R9 2.69324 0.00029 0.00000 -0.00016 -0.00016 2.69307 R10 2.07995 -0.00041 0.00000 -0.00124 -0.00124 2.07870 R11 2.92157 0.00064 0.00000 0.00625 0.00625 2.92783 R12 2.67719 -0.00259 0.00000 -0.00203 -0.00203 2.67515 R13 2.07198 -0.00039 0.00000 -0.00024 -0.00024 2.07174 R14 2.90949 -0.00151 0.00000 0.00418 0.00418 2.91366 R15 2.69444 0.00178 0.00000 0.00652 0.00652 2.70095 R16 2.07154 -0.00056 0.00000 -0.00303 -0.00303 2.06850 R17 2.73968 -0.00430 0.00000 -0.01753 -0.01753 2.72215 R18 2.06292 0.00130 0.00000 0.00982 0.00982 2.07275 R19 2.06204 -0.00108 0.00000 -0.00747 -0.00747 2.05457 R20 1.83649 -0.00084 0.00000 -0.00014 -0.00014 1.83636 R21 1.91894 0.00071 0.00000 -0.00015 -0.00015 1.91879 R22 1.91764 0.00144 0.00000 0.00117 0.00117 1.91880 R23 1.83468 -0.00035 0.00000 -0.00028 -0.00028 1.83440 R24 1.85197 -0.00063 0.00000 -0.00145 -0.00145 1.85051 R25 3.08539 -0.01230 0.00000 -0.02479 -0.02479 3.06060 R26 2.78422 0.00133 0.00000 -0.00072 -0.00072 2.78349 R27 3.06310 -0.00265 0.00000 0.01527 0.01527 3.07837 R28 3.05397 -0.00025 0.00000 0.01806 0.01806 3.07203 R29 1.83659 -0.00020 0.00000 -0.00122 -0.00122 1.83536 R30 1.83599 0.00001 0.00000 -0.00087 -0.00087 1.83512 A1 1.88346 -0.00051 0.00000 0.00082 0.00083 1.88429 A2 1.93676 -0.00015 0.00000 0.00667 0.00658 1.94333 A3 1.91846 -0.00026 0.00000 -0.00479 -0.00478 1.91368 A4 1.86972 0.00133 0.00000 0.00058 0.00060 1.87032 A5 1.94244 -0.00032 0.00000 -0.00471 -0.00473 1.93771 A6 1.91255 -0.00007 0.00000 0.00162 0.00165 1.91420 A7 1.90011 0.00026 0.00000 0.00839 0.00836 1.90847 A8 1.90045 -0.00049 0.00000 -0.00328 -0.00329 1.89715 A9 1.85448 0.00052 0.00000 -0.00492 -0.00490 1.84958 A10 1.93051 -0.00014 0.00000 0.00140 0.00141 1.93192 A11 1.88520 0.00029 0.00000 -0.00372 -0.00370 1.88150 A12 1.99004 -0.00039 0.00000 0.00237 0.00235 1.99239 A13 1.92507 0.00082 0.00000 0.00162 0.00160 1.92667 A14 1.93838 -0.00019 0.00000 -0.00156 -0.00159 1.93680 A15 1.90886 -0.00012 0.00000 0.00142 0.00142 1.91028 A16 1.88980 0.00002 0.00000 0.00752 0.00752 1.89732 A17 1.85206 0.00045 0.00000 0.00034 0.00036 1.85242 A18 1.94775 -0.00093 0.00000 -0.00915 -0.00915 1.93860 A19 1.95247 0.00007 0.00000 0.00222 0.00215 1.95463 A20 1.88943 0.00133 0.00000 -0.00117 -0.00113 1.88830 A21 1.88597 0.00066 0.00000 0.00562 0.00560 1.89157 A22 1.95398 -0.00075 0.00000 -0.00464 -0.00463 1.94935 A23 1.88737 0.00054 0.00000 0.00417 0.00416 1.89153 A24 1.89264 -0.00189 0.00000 -0.00611 -0.00611 1.88653 A25 1.95884 0.00339 0.00000 0.01717 0.01707 1.97591 A26 1.95032 -0.00083 0.00000 -0.00086 -0.00082 1.94950 A27 1.86617 -0.00065 0.00000 0.00353 0.00340 1.86957 A28 1.98727 -0.00273 0.00000 -0.02727 -0.02719 1.96009 A29 1.87726 -0.00042 0.00000 0.00714 0.00697 1.88423 A30 1.81212 0.00115 0.00000 0.00135 0.00138 1.81349 A31 1.93151 -0.00194 0.00000 -0.00747 -0.00752 1.92399 A32 1.89065 0.00078 0.00000 -0.00430 -0.00454 1.88611 A33 1.94909 0.00252 0.00000 0.02491 0.02484 1.97393 A34 1.93189 0.00035 0.00000 -0.01729 -0.01743 1.91447 A35 1.86208 -0.00104 0.00000 -0.01196 -0.01190 1.85019 A36 1.89873 -0.00067 0.00000 0.01634 0.01613 1.91487 A37 1.87049 0.00042 0.00000 0.00401 0.00401 1.87450 A38 1.95326 -0.00154 0.00000 -0.01281 -0.01285 1.94041 A39 1.92566 -0.00126 0.00000 -0.00370 -0.00375 1.92191 A40 1.91345 0.00015 0.00000 0.00081 0.00073 1.91418 A41 1.88980 0.00016 0.00000 0.00150 0.00150 1.89130 A42 1.83815 -0.00076 0.00000 0.02474 0.02474 1.86289 A43 1.99985 0.00074 0.00000 0.00338 0.00328 2.00312 A44 2.16195 0.00035 0.00000 -0.07017 -0.07017 2.09178 A45 1.94626 0.00006 0.00000 0.01030 0.01025 1.95651 A46 1.88114 -0.00125 0.00000 -0.03073 -0.03072 1.85042 A47 1.81756 0.00115 0.00000 -0.00480 -0.00466 1.81290 A48 2.02110 0.00172 0.00000 0.00161 0.00152 2.02262 A49 2.06993 -0.00018 0.00000 -0.00170 -0.00177 2.06816 A50 1.70132 -0.00181 0.00000 0.02235 0.02231 1.72363 A51 1.91221 -0.00005 0.00000 -0.02414 -0.02414 1.88807 A52 1.92371 0.00067 0.00000 -0.01032 -0.01032 1.91339 D1 -3.06960 -0.00034 0.00000 0.01193 0.01193 -3.05766 D2 -0.96351 -0.00064 0.00000 0.01670 0.01669 -0.94682 D3 1.18713 -0.00108 0.00000 0.01472 0.01473 1.20186 D4 -1.02606 0.00088 0.00000 0.01685 0.01686 -1.00920 D5 1.08002 0.00058 0.00000 0.02162 0.02163 1.10165 D6 -3.05252 0.00015 0.00000 0.01963 0.01966 -3.03286 D7 1.09232 0.00052 0.00000 0.02006 0.02005 1.11236 D8 -3.08479 0.00022 0.00000 0.02483 0.02481 -3.05998 D9 -0.93414 -0.00022 0.00000 0.02285 0.02284 -0.91130 D10 3.08374 -0.00006 0.00000 -0.05050 -0.05054 3.03320 D11 0.99724 -0.00034 0.00000 -0.05913 -0.05909 0.93815 D12 -1.09312 -0.00090 0.00000 -0.05874 -0.05874 -1.15186 D13 1.07484 0.00005 0.00000 -0.01904 -0.01905 1.05578 D14 3.12677 0.00015 0.00000 -0.01406 -0.01406 3.11271 D15 -1.04701 0.00052 0.00000 -0.01847 -0.01847 -1.06548 D16 0.93104 -0.00064 0.00000 -0.00824 -0.00825 0.92279 D17 -1.16424 -0.00109 0.00000 -0.01772 -0.01771 -1.18195 D18 2.96160 0.00031 0.00000 -0.00605 -0.00604 2.95556 D19 -1.15646 -0.00013 0.00000 -0.01031 -0.01033 -1.16679 D20 3.03145 -0.00057 0.00000 -0.01979 -0.01980 3.01166 D21 0.87411 0.00083 0.00000 -0.00813 -0.00813 0.86598 D22 2.93767 0.00025 0.00000 -0.01165 -0.01166 2.92601 D23 0.84240 -0.00019 0.00000 -0.02113 -0.02113 0.82127 D24 -1.31495 0.00120 0.00000 -0.00946 -0.00946 -1.32441 D25 3.07090 -0.00112 0.00000 -0.02485 -0.02481 3.04609 D26 0.93526 0.00065 0.00000 -0.01437 -0.01437 0.92089 D27 -1.12499 -0.00118 0.00000 -0.01575 -0.01575 -1.14074 D28 3.02255 0.00059 0.00000 -0.00526 -0.00530 3.01725 D29 1.00361 -0.00118 0.00000 -0.01786 -0.01784 0.98577 D30 -1.13203 0.00058 0.00000 -0.00737 -0.00739 -1.13942 D31 -0.86235 0.00044 0.00000 0.00046 0.00048 -0.86187 D32 1.29875 0.00047 0.00000 -0.00476 -0.00475 1.29400 D33 -2.93802 -0.00069 0.00000 -0.00958 -0.00957 -2.94759 D34 1.26196 0.00072 0.00000 0.00435 0.00436 1.26632 D35 -2.86012 0.00075 0.00000 -0.00087 -0.00087 -2.86099 D36 -0.81370 -0.00041 0.00000 -0.00569 -0.00569 -0.81939 D37 -2.92806 -0.00011 0.00000 -0.00228 -0.00227 -2.93034 D38 -0.76696 -0.00009 0.00000 -0.00750 -0.00750 -0.77446 D39 1.27946 -0.00125 0.00000 -0.01232 -0.01232 1.26714 D40 -1.01513 0.00046 0.00000 0.06003 0.06001 -0.95512 D41 -3.13124 -0.00045 0.00000 0.05409 0.05409 -3.07715 D42 1.11981 -0.00049 0.00000 0.05429 0.05431 1.17412 D43 -1.39481 0.00087 0.00000 0.02385 0.02389 -1.37092 D44 0.86214 -0.00070 0.00000 0.00023 0.00024 0.86237 D45 2.83389 -0.00010 0.00000 0.00339 0.00338 2.83727 D46 2.76399 -0.00036 0.00000 0.02711 0.02714 2.79113 D47 -1.26226 -0.00193 0.00000 0.00349 0.00349 -1.25876 D48 0.70950 -0.00133 0.00000 0.00665 0.00663 0.71613 D49 0.68003 0.00207 0.00000 0.03476 0.03479 0.71482 D50 2.93697 0.00051 0.00000 0.01113 0.01114 2.94811 D51 -1.37446 0.00110 0.00000 0.01429 0.01428 -1.36018 D52 -1.20613 0.00355 0.00000 0.01478 0.01479 -1.19134 D53 0.95407 0.00407 0.00000 0.01368 0.01365 0.96772 D54 3.03493 0.00307 0.00000 0.01206 0.01207 3.04700 D55 3.07609 -0.00081 0.00000 0.04556 0.04543 3.12152 D56 -1.08626 -0.00107 0.00000 0.01678 0.01667 -1.06959 D57 1.00439 0.00014 0.00000 0.04938 0.04937 1.05376 D58 0.83850 -0.00029 0.00000 0.05525 0.05524 0.89374 D59 2.95934 -0.00056 0.00000 0.02647 0.02648 2.98582 D60 -1.23319 0.00066 0.00000 0.05907 0.05918 -1.17402 D61 -1.15921 0.00006 0.00000 0.06406 0.06406 -1.09515 D62 0.96162 -0.00020 0.00000 0.03528 0.03530 0.99693 D63 3.05228 0.00101 0.00000 0.06788 0.06800 3.12027 D64 -0.97831 -0.00006 0.00000 0.01064 0.01061 -0.96770 D65 1.26363 0.00159 0.00000 0.01031 0.01040 1.27402 D66 -2.98356 0.00044 0.00000 0.00616 0.00625 -2.97732 D67 1.73744 -0.00132 0.00000 -0.29492 -0.29485 1.44259 D68 -0.35890 -0.00125 0.00000 -0.27330 -0.27336 -0.63226 D69 -2.42200 -0.00003 0.00000 -0.27646 -0.27647 -2.69847 D70 2.59190 0.00236 0.00000 -0.00508 -0.00508 2.58682 D71 0.35528 0.00103 0.00000 0.00860 0.00864 0.36392 D72 -1.43911 0.00299 0.00000 -0.00398 -0.00402 -1.44313 D73 1.52709 0.00172 0.00000 0.15021 0.15038 1.67748 D74 -0.66584 0.00139 0.00000 0.16061 0.16061 -0.50523 D75 -2.87974 0.00198 0.00000 0.14615 0.14597 -2.73377 D76 -0.91290 -0.00090 0.00000 0.02569 0.02567 -0.88723 D77 1.26201 0.00001 0.00000 0.03420 0.03417 1.29618 D78 -2.84201 0.00072 0.00000 0.05220 0.05225 -2.78975 Item Value Threshold Converged? Maximum Force 0.012300 0.002500 NO RMS Force 0.001515 0.001667 YES Maximum Displacement 0.847488 0.010000 NO RMS Displacement 0.175578 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532351 0.000000 3 C 2.512576 1.547254 0.000000 4 C 2.896755 2.540896 1.547246 0.000000 5 C 2.404772 2.926554 2.567061 1.549339 0.000000 6 C 3.074421 3.805369 3.278254 2.580838 1.541845 7 O 1.402861 2.375286 3.732707 4.161307 3.592300 8 N 2.431300 1.459239 2.473630 3.029902 3.521009 9 O 2.996873 2.450146 1.425114 2.416496 3.066436 10 O 3.607751 3.039450 2.401167 1.415630 2.454718 11 O 1.425677 2.443557 2.898824 2.465913 1.429282 12 O 3.559578 4.695899 4.521978 3.837852 2.447206 13 P 4.909485 6.017700 5.764878 4.749707 3.357763 14 O 5.964818 7.202745 7.037598 6.145468 4.732725 15 O 5.613319 6.399711 5.767664 4.541819 3.527556 16 O 4.788439 5.869766 5.818267 4.658759 3.256300 17 H 1.098426 2.164815 2.773676 3.272213 2.680930 18 H 2.123228 1.107305 2.160489 3.475935 3.877303 19 H 3.460635 2.176588 1.100001 2.133070 3.474059 20 H 3.831883 3.472981 2.159990 1.096316 2.161795 21 H 3.280422 3.818061 3.467478 2.144057 1.094604 22 H 4.068003 4.574010 3.726985 2.810916 2.151577 23 H 2.909090 3.549533 3.040820 2.875963 2.207859 24 H 1.930726 3.219287 4.427013 4.634096 3.753200 25 H 3.333038 2.056915 2.734717 3.467953 4.280102 26 H 2.574841 2.044414 3.360023 3.889952 4.085097 27 H 3.270158 2.572640 1.960845 3.263687 3.896330 28 H 3.188017 2.693908 2.602714 1.939407 2.564061 29 H 6.270036 7.050402 6.334645 5.205514 4.273363 30 H 4.364690 5.579608 5.783181 4.795492 3.320324 6 7 8 9 10 6 C 0.000000 7 O 4.296622 0.000000 8 N 4.765393 2.730289 0.000000 9 O 3.067823 4.281999 3.722439 0.000000 10 O 3.797779 4.592546 2.817129 3.619916 0.000000 11 O 2.468381 2.276146 2.891352 3.550172 3.030891 12 O 1.440498 4.451991 5.577823 4.326046 4.882271 13 P 2.649641 5.685081 6.678778 5.714255 5.541625 14 O 3.831269 6.589825 7.941339 6.825216 6.995861 15 O 2.849399 6.622830 7.026597 5.708312 5.269400 16 O 3.313999 5.354001 6.181356 6.153243 5.061049 17 H 2.753448 2.068852 3.383093 2.693776 4.290135 18 H 4.493240 2.653492 2.162857 2.590481 4.054110 19 H 4.266536 4.528950 2.646765 2.090045 2.481988 20 H 2.669620 5.163600 4.053912 2.551406 2.041990 21 H 2.148531 4.267524 4.101840 4.081788 2.546219 22 H 1.096851 5.338381 5.471665 3.442081 3.969437 23 H 1.087232 4.163284 4.758726 2.424181 4.239022 24 H 4.290222 0.971758 3.587234 4.861156 5.117079 25 H 5.501781 3.641485 1.015380 3.993592 3.082679 26 H 5.295967 2.312713 1.015386 4.480732 3.677899 27 H 3.887799 4.369679 3.885214 0.970723 4.336251 28 H 4.058337 3.937077 2.130563 3.939358 0.979249 29 H 3.328807 7.316170 7.793258 6.081296 6.042132 30 H 3.513371 4.710265 5.846500 6.171315 5.178510 11 12 13 14 15 11 O 0.000000 12 O 2.829417 0.000000 13 P 3.863511 1.619600 0.000000 14 O 5.068005 2.566662 1.472962 0.000000 15 O 4.518129 2.594816 1.629006 2.630305 0.000000 16 O 3.486556 2.555056 1.625650 2.664067 2.470368 17 H 2.072106 3.177101 4.711368 5.615302 5.463323 18 H 3.355254 5.342783 6.788998 7.868997 7.235342 19 H 3.840281 5.563937 6.725786 8.041884 6.572657 20 H 3.380932 4.042746 4.819699 6.192336 4.272289 21 H 1.998242 2.697246 3.045567 4.500889 3.057005 22 H 3.382064 2.083956 2.746596 3.928505 2.307863 23 H 2.833884 2.030003 3.493192 4.449967 3.779699 24 H 2.385638 4.124756 5.248611 6.008052 6.375027 25 H 3.842643 6.441798 7.547487 8.844926 7.761834 26 H 3.131510 5.897913 6.987636 8.162940 7.530079 27 H 4.132497 5.028900 6.504340 7.536996 6.606541 28 H 2.645118 4.962552 5.665668 7.084763 5.651123 29 H 5.292327 3.039789 2.141058 2.664327 0.971232 30 H 3.136948 2.639836 2.155558 2.986184 3.321606 16 17 18 19 20 16 O 0.000000 17 H 4.947788 0.000000 18 H 6.781206 2.392060 0.000000 19 H 6.703451 3.808531 2.593422 0.000000 20 H 4.955569 3.990001 4.273323 2.524972 0.000000 21 H 2.570647 3.669643 4.842128 4.224737 2.576339 22 H 3.563875 3.777437 5.281320 4.558967 2.468365 23 H 4.290248 2.263975 3.994736 4.058049 2.966985 24 H 4.901203 2.344215 3.543602 5.313389 5.590066 25 H 7.072846 4.179431 2.460769 2.486176 4.363460 26 H 6.390656 3.574702 2.497829 3.621061 4.954168 27 H 6.956840 2.894546 2.284491 2.386099 3.476976 28 H 5.006415 4.059206 3.750259 2.782031 2.839861 29 H 3.302299 5.979655 7.809521 7.135912 4.806158 30 H 0.971105 4.579197 6.444899 6.709002 5.278555 21 22 23 24 25 21 H 0.000000 22 H 2.432865 0.000000 23 H 3.079558 1.785972 0.000000 24 H 4.305088 5.364719 4.248676 0.000000 25 H 4.848498 6.105975 5.436480 4.542248 0.000000 26 H 4.615162 6.113326 5.283608 3.153069 1.660193 27 H 4.945745 4.340522 3.104791 5.024254 4.042833 28 H 2.667902 4.450475 4.479820 4.476958 2.548856 29 H 3.939260 2.655610 4.087378 7.056020 8.507476 30 H 2.806818 4.024006 4.364352 4.154554 6.795094 26 27 28 29 30 26 H 0.000000 27 H 4.551847 0.000000 28 H 2.858911 4.544851 0.000000 29 H 8.320762 6.950781 6.485407 0.000000 30 H 5.912891 6.889892 4.949308 4.115262 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669326 1.256234 -0.511530 2 6 0 -2.914463 0.376904 -0.354965 3 6 0 -2.512703 -1.110523 -0.496908 4 6 0 -1.354134 -1.450675 0.470554 5 6 0 -0.195698 -0.426659 0.371206 6 6 0 0.714297 -0.655391 -0.852262 7 8 0 -2.045260 2.585747 -0.268447 8 7 0 -3.503399 0.629033 0.956127 9 8 0 -2.096688 -1.401621 -1.828502 10 8 0 -1.880172 -1.519834 1.782998 11 8 0 -0.671598 0.918803 0.449320 12 8 0 1.749952 0.344841 -0.896883 13 15 0 3.089107 0.159002 -0.005126 14 8 0 4.272406 0.751187 -0.652224 15 8 0 3.185623 -1.431153 0.335092 16 8 0 2.656535 0.700873 1.465247 17 1 0 -1.260974 1.141159 -1.524716 18 1 0 -3.576203 0.631480 -1.205503 19 1 0 -3.357684 -1.748304 -0.198169 20 1 0 -0.963692 -2.440810 0.207691 21 1 0 0.414857 -0.542460 1.272300 22 1 0 1.165581 -1.650760 -0.759181 23 1 0 0.183886 -0.580203 -1.798352 24 1 0 -1.234917 3.122075 -0.271465 25 1 0 -4.382040 0.131971 1.065291 26 1 0 -3.655560 1.624646 1.085015 27 1 0 -2.804264 -1.131837 -2.435839 28 1 0 -2.142294 -0.609244 2.030073 29 1 0 3.776615 -1.844820 -0.315215 30 1 0 2.249654 1.578756 1.382696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8853598 0.2747373 0.2569483 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1475.4475260767 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.98947696 A.U. after 13 cycles Convg = 0.5185D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024377325 RMS 0.002662991 Step number 30 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D-01 RLast= 6.15D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -22.39107 0.00030 0.00250 0.00287 0.00463 Eigenvalues --- 0.00994 0.01237 0.01373 0.02084 0.02373 Eigenvalues --- 0.03312 0.03468 0.04103 0.04296 0.04520 Eigenvalues --- 0.04800 0.04985 0.05138 0.05255 0.05492 Eigenvalues --- 0.05562 0.05756 0.06033 0.06327 0.06424 Eigenvalues --- 0.06947 0.07250 0.07391 0.07963 0.09321 Eigenvalues --- 0.09792 0.10643 0.11086 0.12267 0.13907 Eigenvalues --- 0.14088 0.14379 0.14573 0.15003 0.15905 Eigenvalues --- 0.15981 0.16037 0.16182 0.16523 0.17033 Eigenvalues --- 0.17119 0.17752 0.18641 0.19233 0.21222 Eigenvalues --- 0.21970 0.22434 0.23036 0.25520 0.26242 Eigenvalues --- 0.26894 0.27976 0.28876 0.29960 0.33465 Eigenvalues --- 0.34302 0.34400 0.34467 0.34516 0.34647 Eigenvalues --- 0.34918 0.36099 0.37351 0.38167 0.40055 Eigenvalues --- 0.41468 0.41627 0.44013 0.44515 0.45519 Eigenvalues --- 0.51148 0.51530 0.51711 0.56309 0.67741 Eigenvalues --- 0.77277 0.84994 0.99080 1.001121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.391075 Eigenvector: 1 R1 0.00671 R2 -0.00629 R3 -0.04963 R4 0.00336 R5 -0.02124 R6 -0.07232 R7 0.03069 R8 -0.02595 R9 0.01141 R10 0.01710 R11 -0.02591 R12 0.09965 R13 0.03160 R14 0.08881 R15 -0.08156 R16 0.02386 R17 0.06632 R18 -0.00345 R19 0.01939 R20 0.04862 R21 -0.04192 R22 -0.08476 R23 0.01842 R24 0.02314 R25 0.51715 R26 -0.11448 R27 0.25775 R28 0.24775 R29 0.00966 R30 0.00331 A1 0.03192 A2 0.01235 A3 0.00123 A4 -0.08046 A5 0.02285 A6 0.01131 A7 -0.00647 A8 0.01413 A9 -0.03261 A10 0.01204 A11 -0.01943 A12 0.02927 A13 -0.04424 A14 0.00252 A15 0.01884 A16 0.00205 A17 -0.02840 A18 0.04716 A19 -0.00807 A20 -0.06806 A21 -0.04135 A22 0.03189 A23 -0.01709 A24 0.10552 A25 -0.15013 A26 0.05561 A27 0.02245 A28 0.09789 A29 0.03616 A30 -0.05722 A31 0.04948 A32 -0.04054 A33 -0.07184 A34 -0.04862 A35 0.07706 A36 0.03560 A37 0.01367 A38 0.07645 A39 0.07486 A40 -0.00332 A41 -0.01398 A42 0.10170 A43 -0.05050 A44 -0.20085 A45 0.03150 A46 -0.01872 A47 -0.11398 A48 -0.09984 A49 -0.01260 A50 0.22385 A51 0.01863 A52 -0.03626 D1 0.00919 D2 0.02862 D3 0.05232 D4 -0.06209 D5 -0.04267 D6 -0.01897 D7 -0.03888 D8 -0.01945 D9 0.00425 D10 0.04089 D11 0.05339 D12 0.07631 D13 -0.00338 D14 -0.00661 D15 -0.02074 D16 0.03435 D17 0.05953 D18 -0.01463 D19 0.01354 D20 0.03872 D21 -0.03544 D22 -0.01782 D23 0.00736 D24 -0.06680 D25 0.05304 D26 -0.04513 D27 0.06136 D28 -0.03681 D29 0.06619 D30 -0.03197 D31 -0.00719 D32 -0.01997 D33 0.04587 D34 -0.03063 D35 -0.04341 D36 0.02242 D37 0.01033 D38 -0.00245 D39 0.06339 D40 -0.03828 D41 0.01381 D42 0.02018 D43 -0.03442 D44 0.02162 D45 -0.00564 D46 0.03650 D47 0.09254 D48 0.06529 D49 -0.10172 D50 -0.04568 D51 -0.07293 D52 -0.19425 D53 -0.23084 D54 -0.16561 D55 0.07512 D56 0.02020 D57 -0.00967 D58 0.04181 D59 -0.01310 D60 -0.04297 D61 0.03686 D62 -0.01805 D63 -0.04792 D64 0.01139 D65 -0.06523 D66 -0.00870 D67 -0.05936 D68 -0.00976 D69 -0.06988 D70 -0.09112 D71 0.02830 D72 -0.16908 D73 -0.05263 D74 -0.00997 D75 -0.10128 D76 0.07876 D77 0.01654 D78 0.05651 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.34738 0.65262 Cosine: 0.990 > 0.970 Length: 0.934 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.11963166 RMS(Int)= 0.00782100 Iteration 2 RMS(Cart)= 0.02609222 RMS(Int)= 0.00022378 Iteration 3 RMS(Cart)= 0.00041130 RMS(Int)= 0.00002889 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002889 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89572 0.00015 0.00056 0.00232 0.00287 2.89860 R2 2.65102 -0.00274 -0.00156 0.00203 0.00047 2.65150 R3 2.69414 -0.00263 -0.00140 -0.00111 -0.00250 2.69164 R4 2.07572 0.00091 0.00054 0.00018 0.00072 2.07644 R5 2.92389 0.00080 0.00085 0.00284 0.00368 2.92757 R6 2.75756 0.00070 -0.00087 -0.00014 -0.00100 2.75656 R7 2.09250 0.00093 0.00098 0.00093 0.00191 2.09441 R8 2.92387 -0.00082 0.00004 -0.00205 -0.00202 2.92185 R9 2.69307 0.00058 0.00003 -0.00164 -0.00161 2.69146 R10 2.07870 0.00009 0.00022 0.00025 0.00047 2.07917 R11 2.92783 -0.00204 -0.00113 -0.00482 -0.00594 2.92189 R12 2.67515 -0.00293 0.00037 0.00014 0.00051 2.67566 R13 2.07174 -0.00055 0.00004 -0.00022 -0.00018 2.07156 R14 2.91366 -0.00130 -0.00075 -0.00353 -0.00428 2.90938 R15 2.70095 0.00266 -0.00117 0.00560 0.00443 2.70538 R16 2.06850 -0.00100 0.00055 -0.00085 -0.00030 2.06820 R17 2.72215 0.00798 0.00316 -0.00106 0.00210 2.72424 R18 2.07275 -0.00309 -0.00177 0.00051 -0.00126 2.07149 R19 2.05457 0.00079 0.00135 -0.00235 -0.00100 2.05357 R20 1.83636 -0.00093 0.00002 -0.00071 -0.00068 1.83567 R21 1.91879 0.00099 0.00003 0.00053 0.00056 1.91935 R22 1.91880 0.00100 -0.00021 0.00097 0.00076 1.91956 R23 1.83440 -0.00028 0.00005 0.00006 0.00011 1.83451 R24 1.85051 -0.00083 0.00026 0.00025 0.00052 1.85103 R25 3.06060 0.00183 0.00446 -0.00712 -0.00265 3.05795 R26 2.78349 0.00174 0.00013 0.00159 0.00172 2.78522 R27 3.07837 -0.00652 -0.00275 -0.00231 -0.00506 3.07332 R28 3.07203 -0.00597 -0.00325 -0.00672 -0.00997 3.06207 R29 1.83536 0.00100 0.00022 0.00031 0.00053 1.83589 R30 1.83512 0.00100 0.00016 0.00008 0.00023 1.83536 A1 1.88429 -0.00082 -0.00015 -0.00111 -0.00122 1.88307 A2 1.94333 0.00028 -0.00118 0.00520 0.00396 1.94729 A3 1.91368 0.00014 0.00086 -0.00414 -0.00330 1.91039 A4 1.87032 0.00106 -0.00011 0.00098 0.00089 1.87121 A5 1.93771 -0.00020 0.00085 -0.00357 -0.00274 1.93497 A6 1.91420 -0.00044 -0.00030 0.00270 0.00243 1.91663 A7 1.90847 -0.00080 -0.00150 0.00483 0.00325 1.91172 A8 1.89715 0.00050 0.00059 0.00179 0.00239 1.89955 A9 1.84958 0.00063 0.00088 -0.00029 0.00062 1.85020 A10 1.93192 -0.00018 -0.00025 -0.00010 -0.00033 1.93159 A11 1.88150 0.00076 0.00067 -0.00467 -0.00400 1.87750 A12 1.99239 -0.00092 -0.00042 -0.00124 -0.00168 1.99071 A13 1.92667 0.00091 -0.00029 0.00406 0.00370 1.93037 A14 1.93680 0.00071 0.00029 -0.00003 0.00028 1.93708 A15 1.91028 -0.00078 -0.00026 -0.00323 -0.00347 1.90681 A16 1.89732 -0.00130 -0.00135 -0.00451 -0.00585 1.89147 A17 1.85242 0.00061 -0.00007 0.00369 0.00366 1.85608 A18 1.93860 -0.00014 0.00165 0.00024 0.00187 1.94047 A19 1.95463 -0.00017 -0.00039 -0.00121 -0.00167 1.95296 A20 1.88830 0.00098 0.00020 0.00339 0.00361 1.89191 A21 1.89157 0.00091 -0.00101 0.00126 0.00028 1.89185 A22 1.94935 0.00003 0.00083 0.00054 0.00140 1.95075 A23 1.89153 -0.00011 -0.00075 0.00085 0.00013 1.89166 A24 1.88653 -0.00169 0.00110 -0.00499 -0.00391 1.88262 A25 1.97591 0.00069 -0.00307 0.01257 0.00955 1.98546 A26 1.94950 -0.00056 0.00015 -0.00721 -0.00715 1.94235 A27 1.86957 -0.00029 -0.00061 0.00123 0.00066 1.87023 A28 1.96009 0.00004 0.00489 -0.00351 0.00141 1.96149 A29 1.88423 -0.00022 -0.00126 -0.00430 -0.00555 1.87868 A30 1.81349 0.00030 -0.00025 0.00042 0.00018 1.81367 A31 1.92399 0.00411 0.00135 0.01503 0.01634 1.94033 A32 1.88611 0.00078 0.00082 0.00676 0.00756 1.89367 A33 1.97393 -0.00222 -0.00447 0.00971 0.00530 1.97924 A34 1.91447 0.00039 0.00314 -0.00570 -0.00270 1.91177 A35 1.85019 -0.00212 0.00214 -0.02053 -0.01844 1.83175 A36 1.91487 -0.00092 -0.00290 -0.00606 -0.00899 1.90588 A37 1.87450 -0.00098 -0.00072 -0.00114 -0.00186 1.87264 A38 1.94041 0.00023 0.00231 -0.00190 0.00042 1.94083 A39 1.92191 -0.00146 0.00067 -0.00274 -0.00206 1.91985 A40 1.91418 -0.00051 -0.00013 -0.00285 -0.00297 1.91121 A41 1.89130 -0.00032 -0.00027 0.00192 0.00165 1.89295 A42 1.86289 -0.00564 -0.00445 0.00078 -0.00367 1.85922 A43 2.00312 0.00049 -0.00059 -0.00016 -0.00082 2.00231 A44 2.09178 0.02438 0.01263 0.02922 0.04185 2.13364 A45 1.95651 -0.00156 -0.00185 0.00506 0.00323 1.95974 A46 1.85042 0.00743 0.00553 0.00281 0.00834 1.85876 A47 1.81290 0.00175 0.00084 -0.00174 -0.00093 1.81197 A48 2.02262 -0.00095 -0.00027 -0.01068 -0.01095 2.01167 A49 2.06816 0.00009 0.00032 -0.00073 -0.00041 2.06775 A50 1.72363 -0.00601 -0.00402 0.00619 0.00217 1.72580 A51 1.88807 0.00166 0.00435 -0.00773 -0.00339 1.88468 A52 1.91339 0.00135 0.00186 0.00773 0.00959 1.92298 D1 -3.05766 -0.00017 -0.00215 0.02117 0.01902 -3.03865 D2 -0.94682 -0.00057 -0.00301 0.02507 0.02207 -0.92475 D3 1.20186 -0.00101 -0.00265 0.02442 0.02177 1.22363 D4 -1.00920 0.00077 -0.00304 0.02464 0.02160 -0.98760 D5 1.10165 0.00038 -0.00389 0.02854 0.02465 1.12630 D6 -3.03286 -0.00007 -0.00354 0.02789 0.02435 -3.00850 D7 1.11236 0.00049 -0.00361 0.02866 0.02503 1.13739 D8 -3.05998 0.00010 -0.00447 0.03256 0.02808 -3.03190 D9 -0.91130 -0.00034 -0.00411 0.03191 0.02778 -0.88352 D10 3.03320 0.00015 0.00910 -0.02534 -0.01626 3.01694 D11 0.93815 -0.00032 0.01064 -0.03144 -0.02078 0.91737 D12 -1.15186 -0.00032 0.01058 -0.03327 -0.02270 -1.17456 D13 1.05578 0.00013 0.00343 -0.00539 -0.00202 1.05377 D14 3.11271 -0.00007 0.00253 -0.00325 -0.00075 3.11196 D15 -1.06548 0.00007 0.00332 -0.00543 -0.00213 -1.06761 D16 0.92279 -0.00053 0.00148 -0.01889 -0.01743 0.90536 D17 -1.18195 0.00003 0.00319 -0.01590 -0.01271 -1.19467 D18 2.95556 0.00027 0.00109 -0.01396 -0.01289 2.94266 D19 -1.16679 -0.00054 0.00186 -0.02411 -0.02226 -1.18904 D20 3.01166 0.00002 0.00356 -0.02112 -0.01754 2.99411 D21 0.86598 0.00026 0.00146 -0.01918 -0.01772 0.84826 D22 2.92601 0.00020 0.00210 -0.01924 -0.01717 2.90884 D23 0.82127 0.00076 0.00380 -0.01625 -0.01246 0.80881 D24 -1.32441 0.00100 0.00170 -0.01432 -0.01263 -1.33704 D25 3.04609 -0.00048 0.00447 -0.01689 -0.01239 3.03370 D26 0.92089 0.00101 0.00259 -0.01014 -0.00752 0.91337 D27 -1.14074 -0.00125 0.00284 -0.00987 -0.00706 -1.14781 D28 3.01725 0.00024 0.00096 -0.00312 -0.00219 3.01505 D29 0.98577 -0.00105 0.00321 -0.01697 -0.01377 0.97200 D30 -1.13942 0.00044 0.00133 -0.01023 -0.00890 -1.14832 D31 -0.86187 -0.00056 -0.00009 -0.00460 -0.00467 -0.86655 D32 1.29400 0.00006 0.00086 -0.00234 -0.00147 1.29253 D33 -2.94759 -0.00091 0.00172 -0.00574 -0.00399 -2.95158 D34 1.26632 0.00005 -0.00079 -0.00501 -0.00580 1.26052 D35 -2.86099 0.00067 0.00016 -0.00274 -0.00260 -2.86358 D36 -0.81939 -0.00031 0.00102 -0.00614 -0.00512 -0.82451 D37 -2.93034 -0.00046 0.00041 -0.00505 -0.00465 -2.93498 D38 -0.77446 0.00016 0.00135 -0.00279 -0.00144 -0.77590 D39 1.26714 -0.00082 0.00222 -0.00619 -0.00396 1.26317 D40 -0.95512 0.00007 -0.01080 0.06400 0.05317 -0.90195 D41 -3.07715 -0.00065 -0.00974 0.06195 0.05224 -3.02491 D42 1.17412 -0.00053 -0.00978 0.06003 0.05024 1.22437 D43 -1.37092 -0.00021 -0.00430 0.02065 0.01634 -1.35457 D44 0.86237 -0.00006 -0.00004 0.02021 0.02016 0.88253 D45 2.83727 -0.00015 -0.00061 0.01776 0.01714 2.85441 D46 2.79113 -0.00138 -0.00489 0.01674 0.01186 2.80299 D47 -1.25876 -0.00123 -0.00063 0.01630 0.01567 -1.24309 D48 0.71613 -0.00133 -0.00119 0.01385 0.01266 0.72878 D49 0.71482 0.00074 -0.00626 0.02202 0.01575 0.73057 D50 2.94811 0.00089 -0.00201 0.02158 0.01957 2.96768 D51 -1.36018 0.00080 -0.00257 0.01913 0.01655 -1.34363 D52 -1.19134 0.00345 -0.00266 0.00082 -0.00181 -1.19315 D53 0.96772 0.00394 -0.00246 0.00202 -0.00047 0.96725 D54 3.04700 0.00275 -0.00217 0.00021 -0.00197 3.04503 D55 3.12152 -0.00210 -0.00818 0.04638 0.03819 -3.12348 D56 -1.06959 0.00127 -0.00300 0.05242 0.04948 -1.02011 D57 1.05376 -0.00079 -0.00889 0.05578 0.04687 1.10063 D58 0.89374 -0.00194 -0.00995 0.04867 0.03872 0.93246 D59 2.98582 0.00143 -0.00477 0.05472 0.05000 3.03582 D60 -1.17402 -0.00063 -0.01065 0.05807 0.04740 -1.12662 D61 -1.09515 -0.00219 -0.01153 0.05261 0.04104 -1.05411 D62 0.99693 0.00118 -0.00636 0.05865 0.05232 1.04925 D63 3.12027 -0.00088 -0.01224 0.06201 0.04972 -3.11319 D64 -0.96770 -0.00044 -0.00191 -0.01633 -0.01823 -0.98593 D65 1.27402 0.00006 -0.00187 -0.00815 -0.01003 1.26399 D66 -2.97732 -0.00001 -0.00112 -0.01468 -0.01582 -2.99314 D67 1.44259 0.00138 0.05309 -0.27934 -0.22622 1.21636 D68 -0.63226 -0.00233 0.04922 -0.29333 -0.24402 -0.87628 D69 -2.69847 -0.00025 0.04978 -0.27166 -0.22200 -2.92048 D70 2.58682 0.00347 0.00091 -0.03728 -0.03635 2.55046 D71 0.36392 0.00031 -0.00156 -0.02914 -0.03071 0.33320 D72 -1.44313 0.00384 0.00072 -0.03618 -0.03545 -1.47858 D73 1.67748 0.00210 -0.02708 0.14364 0.11651 1.79398 D74 -0.50523 -0.00110 -0.02892 0.14217 0.11328 -0.39195 D75 -2.73377 0.00374 -0.02628 0.14464 0.11839 -2.61538 D76 -0.88723 0.00297 -0.00462 0.03605 0.03144 -0.85580 D77 1.29618 0.00242 -0.00615 0.04081 0.03466 1.33085 D78 -2.78975 -0.00345 -0.00941 0.03156 0.02214 -2.76761 Item Value Threshold Converged? Maximum Force 0.024377 0.002500 NO RMS Force 0.002663 0.001667 NO Maximum Displacement 0.881894 0.010000 NO RMS Displacement 0.141459 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533872 0.000000 3 C 2.518303 1.549203 0.000000 4 C 2.897042 2.544881 1.546176 0.000000 5 C 2.405008 2.930000 2.562124 1.546196 0.000000 6 C 3.069075 3.796989 3.271203 2.584402 1.539579 7 O 1.403111 2.375688 3.736035 4.157284 3.594027 8 N 2.434208 1.458707 2.474542 3.047675 3.549454 9 O 3.010289 2.451332 1.424259 2.409865 3.052028 10 O 3.600419 3.046315 2.403620 1.415900 2.453443 11 O 1.424356 2.447053 2.896483 2.459191 1.431626 12 O 3.598620 4.725758 4.539153 3.848830 2.460043 13 P 4.815035 5.938699 5.722319 4.696057 3.279691 14 O 5.965883 7.196459 7.027805 6.099815 4.683282 15 O 5.453812 6.249200 5.677809 4.387982 3.331971 16 O 4.528600 5.678837 5.741203 4.656954 3.216783 17 H 1.098807 2.164018 2.789391 3.283779 2.683668 18 H 2.125749 1.108314 2.159898 3.475858 3.872071 19 H 3.463017 2.175923 1.100251 2.135124 3.471973 20 H 3.837501 3.476722 2.159192 1.096223 2.159066 21 H 3.281419 3.829091 3.465627 2.141696 1.094446 22 H 4.053590 4.545844 3.688673 2.800979 2.154740 23 H 2.885839 3.536736 3.057191 2.906549 2.209126 24 H 1.929431 3.218183 4.428584 4.623039 3.747689 25 H 3.335533 2.056950 2.738889 3.494674 4.311916 26 H 2.573182 2.042840 3.360611 3.904163 4.111392 27 H 3.248977 2.552691 1.961239 3.257148 3.864351 28 H 3.172396 2.700024 2.604176 1.937323 2.560615 29 H 6.232076 7.012944 6.339338 5.098963 4.134513 30 H 4.106102 5.402782 5.713707 4.837919 3.346429 6 7 8 9 10 6 C 0.000000 7 O 4.295123 0.000000 8 N 4.779449 2.720830 0.000000 9 O 3.048941 4.298650 3.721296 0.000000 10 O 3.801912 4.575945 2.840478 3.617726 0.000000 11 O 2.469543 2.276027 2.912253 3.549850 3.015466 12 O 1.441607 4.501781 5.629227 4.332603 4.890688 13 P 2.680728 5.563946 6.587084 5.716730 5.443574 14 O 3.845591 6.593773 7.925443 6.850008 6.909635 15 O 2.905739 6.415074 6.802815 5.742750 4.997062 16 O 3.362523 5.001650 5.994724 6.103822 5.041129 17 H 2.749680 2.067458 3.382879 2.720701 4.293864 18 H 4.468816 2.665613 2.162034 2.583713 4.063999 19 H 4.263683 4.526370 2.637547 2.090803 2.489432 20 H 2.682416 5.164956 4.067369 2.545658 2.039328 21 H 2.142282 4.270280 4.146313 4.065536 2.550099 22 H 1.096186 5.332724 5.476766 3.372047 3.975498 23 H 1.086702 4.136388 4.761904 2.439897 4.263783 24 H 4.290354 0.971397 3.575350 4.881607 5.086806 25 H 5.516683 3.631260 1.015677 3.989370 3.127104 26 H 5.306303 2.297177 1.015788 4.479973 3.696232 27 H 3.841698 4.353444 3.867398 0.970781 4.340477 28 H 4.055006 3.911154 2.161571 3.936391 0.979522 29 H 3.449023 7.234304 7.657072 6.238311 5.787970 30 H 3.537337 4.358042 5.720136 6.083242 5.252550 11 12 13 14 15 11 O 0.000000 12 O 2.868319 0.000000 13 P 3.738594 1.618196 0.000000 14 O 5.030195 2.568993 1.473874 0.000000 15 O 4.270100 2.599675 1.626329 2.619733 0.000000 16 O 3.251846 2.548866 1.620375 2.659903 2.466626 17 H 2.072979 3.214181 4.660163 5.652749 5.410909 18 H 3.357313 5.360624 6.715854 7.875044 7.124940 19 H 3.836188 5.580614 6.684516 8.025139 6.474879 20 H 3.378067 4.048728 4.813858 6.157277 4.210154 21 H 2.000246 2.689055 2.917931 4.391114 2.706934 22 H 3.389293 2.082484 2.875427 3.969687 2.534968 23 H 2.818618 2.016809 3.530379 4.488944 3.916149 24 H 2.375602 4.178332 5.113649 6.013681 6.154884 25 H 3.864344 6.490686 7.468206 8.831008 7.557138 26 H 3.151897 5.951443 6.876547 8.146608 7.279921 27 H 4.105037 5.006166 6.478157 7.545496 6.633624 28 H 2.622677 4.971757 5.531745 6.989227 5.325864 29 H 5.132187 3.096481 2.136457 2.623591 0.971514 30 H 2.973845 2.628001 2.157459 3.002255 3.317924 16 17 18 19 20 16 O 0.000000 17 H 4.718275 0.000000 18 H 6.567780 2.381649 0.000000 19 H 6.647837 3.821958 2.595021 0.000000 20 H 5.052549 4.010706 4.271428 2.525739 0.000000 21 H 2.597710 3.669196 4.845476 4.227213 2.567280 22 H 3.795025 3.758890 5.229052 4.525332 2.459995 23 H 4.263969 2.237061 3.960945 4.082385 3.023031 24 H 4.495533 2.349327 3.555938 5.308551 5.586830 25 H 6.919410 4.177345 2.455451 2.481690 4.384160 26 H 6.141266 3.565315 2.498309 3.613751 4.965748 27 H 6.842745 2.874538 2.253487 2.406708 3.479714 28 H 4.896566 4.051932 3.762460 2.789315 2.836395 29 H 3.272960 6.069513 7.833151 7.121550 4.765348 30 H 0.971229 4.302527 6.217015 6.667354 5.391726 21 22 23 24 25 21 H 0.000000 22 H 2.452004 0.000000 23 H 3.076544 1.779326 0.000000 24 H 4.294180 5.366636 4.221974 0.000000 25 H 4.900073 6.108934 5.443788 4.530076 0.000000 26 H 4.659124 6.119023 5.273521 3.135739 1.659025 27 H 4.916587 4.252868 3.075432 5.011134 4.028457 28 H 2.674378 4.453719 4.485773 4.434223 2.604561 29 H 3.611109 2.882019 4.345722 6.960225 8.386007 30 H 2.967682 4.202896 4.268167 3.733242 6.696708 26 27 28 29 30 26 H 0.000000 27 H 4.528587 0.000000 28 H 2.882120 4.541888 0.000000 29 H 8.164911 7.122100 6.194994 0.000000 30 H 5.725027 6.720195 4.955311 4.098708 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615456 1.248178 0.526179 2 6 0 2.881777 0.404524 0.332679 3 6 0 2.525896 -1.098589 0.451122 4 6 0 1.346680 -1.453805 -0.483722 5 6 0 0.162838 -0.473331 -0.316658 6 6 0 -0.688483 -0.736987 0.938747 7 8 0 1.948394 2.588497 0.278350 8 7 0 3.447228 0.697976 -0.979562 9 8 0 2.156838 -1.431779 1.785773 10 8 0 1.824463 -1.477967 -1.816355 11 8 0 0.598741 0.887527 -0.403882 12 8 0 -1.787872 0.191362 1.026743 13 15 0 -3.042157 0.143622 0.005446 14 8 0 -4.306309 0.535369 0.654106 15 8 0 -3.036049 -1.338249 -0.664604 16 8 0 -2.532747 0.998493 -1.273348 17 1 0 1.243859 1.120513 1.552334 18 1 0 3.550225 0.657875 1.179645 19 1 0 3.381685 -1.701766 0.112956 20 1 0 0.998210 -2.462483 -0.233039 21 1 0 -0.485601 -0.598455 -1.189402 22 1 0 -1.076547 -1.760883 0.887102 23 1 0 -0.138887 -0.609549 1.867522 24 1 0 1.121674 3.098397 0.290438 25 1 0 4.342360 0.234915 -1.105714 26 1 0 3.565498 1.700732 -1.090545 27 1 0 2.850594 -1.112789 2.385244 28 1 0 2.046237 -0.552841 -2.049642 29 1 0 -3.729535 -1.865018 -0.233987 30 1 0 -2.156676 1.845237 -0.982005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8824827 0.2817190 0.2629995 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1481.2933159009 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.99016950 A.U. after 15 cycles Convg = 0.6439D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010887462 RMS 0.001649281 Step number 31 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.00D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -22.45682 0.00233 0.00283 0.00349 0.00533 Eigenvalues --- 0.00993 0.01207 0.01382 0.01911 0.02380 Eigenvalues --- 0.03321 0.03463 0.04147 0.04395 0.04599 Eigenvalues --- 0.04797 0.04969 0.05098 0.05217 0.05521 Eigenvalues --- 0.05614 0.05811 0.05868 0.06306 0.06423 Eigenvalues --- 0.06954 0.07322 0.07374 0.07911 0.09212 Eigenvalues --- 0.09542 0.10393 0.11118 0.12149 0.13481 Eigenvalues --- 0.14095 0.14279 0.14673 0.14967 0.15919 Eigenvalues --- 0.15966 0.16011 0.16185 0.16492 0.17051 Eigenvalues --- 0.17097 0.17600 0.18566 0.19261 0.21073 Eigenvalues --- 0.21908 0.22372 0.22694 0.25433 0.26277 Eigenvalues --- 0.26863 0.28027 0.28531 0.29720 0.31571 Eigenvalues --- 0.34319 0.34355 0.34403 0.34520 0.34609 Eigenvalues --- 0.34765 0.35388 0.37331 0.37482 0.39219 Eigenvalues --- 0.40687 0.41508 0.43978 0.44278 0.45557 Eigenvalues --- 0.51145 0.51539 0.51734 0.56337 0.66507 Eigenvalues --- 0.77285 0.83466 0.99090 1.001101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.456817 Eigenvector: 1 R1 0.00695 R2 -0.00683 R3 -0.05042 R4 0.00353 R5 -0.02107 R6 -0.07240 R7 0.03097 R8 -0.02601 R9 0.01152 R10 0.01718 R11 -0.02652 R12 0.09940 R13 0.03159 R14 0.08881 R15 -0.08139 R16 0.02377 R17 0.06810 R18 -0.00411 R19 0.01959 R20 0.04858 R21 -0.04185 R22 -0.08481 R23 0.01842 R24 0.02308 R25 0.51909 R26 -0.11446 R27 0.25723 R28 0.24727 R29 0.00990 R30 0.00355 A1 0.03175 A2 0.01298 A3 0.00129 A4 -0.08061 A5 0.02311 A6 0.01099 A7 -0.00668 A8 0.01443 A9 -0.03277 A10 0.01192 A11 -0.01918 A12 0.02922 A13 -0.04390 A14 0.00231 A15 0.01901 A16 0.00185 A17 -0.02860 A18 0.04735 A19 -0.00787 A20 -0.06798 A21 -0.04158 A22 0.03182 A23 -0.01708 A24 0.10557 A25 -0.15053 A26 0.05548 A27 0.02225 A28 0.09820 A29 0.03648 A30 -0.05716 A31 0.05065 A32 -0.04014 A33 -0.07229 A34 -0.04831 A35 0.07670 A36 0.03588 A37 0.01351 A38 0.07690 A39 0.07497 A40 -0.00310 A41 -0.01408 A42 0.10088 A43 -0.05041 A44 -0.19627 A45 0.03120 A46 -0.01723 A47 -0.11422 A48 -0.09997 A49 -0.01195 A50 0.22376 A51 0.01898 A52 -0.03612 D1 0.00910 D2 0.02856 D3 0.05224 D4 -0.06211 D5 -0.04266 D6 -0.01897 D7 -0.03880 D8 -0.01934 D9 0.00435 D10 0.04135 D11 0.05332 D12 0.07641 D13 -0.00297 D14 -0.00651 D15 -0.02076 D16 0.03461 D17 0.05991 D18 -0.01430 D19 0.01353 D20 0.03883 D21 -0.03538 D22 -0.01774 D23 0.00757 D24 -0.06665 D25 0.05297 D26 -0.04503 D27 0.06128 D28 -0.03671 D29 0.06609 D30 -0.03191 D31 -0.00713 D32 -0.01997 D33 0.04582 D34 -0.03050 D35 -0.04334 D36 0.02245 D37 0.01055 D38 -0.00229 D39 0.06349 D40 -0.03833 D41 0.01348 D42 0.02030 D43 -0.03470 D44 0.02209 D45 -0.00551 D46 0.03611 D47 0.09290 D48 0.06530 D49 -0.10206 D50 -0.04527 D51 -0.07287 D52 -0.19416 D53 -0.23069 D54 -0.16574 D55 0.07499 D56 0.02050 D57 -0.00998 D58 0.04147 D59 -0.01302 D60 -0.04350 D61 0.03677 D62 -0.01772 D63 -0.04821 D64 0.01136 D65 -0.06552 D66 -0.00865 D67 -0.05959 D68 -0.01019 D69 -0.06980 D70 -0.09079 D71 0.02836 D72 -0.16879 D73 -0.05310 D74 -0.01071 D75 -0.09981 D76 0.07954 D77 0.01702 D78 0.05592 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.75055 0.24945 Cosine: 1.000 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.11872513 RMS(Int)= 0.00553306 Iteration 2 RMS(Cart)= 0.00753830 RMS(Int)= 0.00004375 Iteration 3 RMS(Cart)= 0.00004132 RMS(Int)= 0.00003599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003599 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89860 -0.00014 -0.00035 0.00133 0.00096 2.89956 R2 2.65150 -0.00244 -0.00006 -0.00946 -0.00952 2.64198 R3 2.69164 -0.00199 0.00030 -0.00926 -0.00896 2.68268 R4 2.07644 0.00084 -0.00009 0.00362 0.00354 2.07998 R5 2.92757 0.00001 -0.00045 -0.00008 -0.00054 2.92702 R6 2.75656 0.00055 0.00012 -0.00304 -0.00292 2.75364 R7 2.09441 0.00058 -0.00023 0.00268 0.00245 2.09686 R8 2.92185 -0.00078 0.00025 -0.00153 -0.00128 2.92057 R9 2.69146 0.00100 0.00020 0.00265 0.00284 2.69430 R10 2.07917 -0.00004 -0.00006 0.00054 0.00048 2.07966 R11 2.92189 -0.00139 0.00072 -0.00652 -0.00578 2.91611 R12 2.67566 -0.00287 -0.00006 -0.00472 -0.00479 2.67088 R13 2.07156 -0.00049 0.00002 -0.00001 0.00001 2.07157 R14 2.90938 -0.00084 0.00052 0.00024 0.00076 2.91014 R15 2.70538 0.00222 -0.00054 0.00088 0.00036 2.70574 R16 2.06820 -0.00127 0.00004 -0.00007 -0.00003 2.06817 R17 2.72424 0.00481 -0.00025 0.00539 0.00514 2.72938 R18 2.07149 -0.00136 0.00015 -0.00464 -0.00449 2.06700 R19 2.05357 0.00076 0.00012 0.00131 0.00143 2.05500 R20 1.83567 -0.00071 0.00008 0.00010 0.00019 1.83586 R21 1.91935 0.00071 -0.00007 -0.00006 -0.00013 1.91922 R22 1.91956 0.00070 -0.00009 -0.00184 -0.00193 1.91763 R23 1.83451 -0.00028 -0.00001 0.00007 0.00005 1.83456 R24 1.85103 -0.00136 -0.00006 -0.00108 -0.00115 1.84988 R25 3.05795 -0.00079 0.00032 0.01704 0.01737 3.07531 R26 2.78522 0.00115 -0.00021 -0.00163 -0.00184 2.78338 R27 3.07332 -0.00474 0.00062 -0.01110 -0.01048 3.06283 R28 3.06207 -0.00351 0.00121 -0.00898 -0.00776 3.05430 R29 1.83589 0.00064 -0.00006 0.00020 0.00014 1.83603 R30 1.83536 0.00011 -0.00003 -0.00041 -0.00044 1.83492 A1 1.88307 -0.00063 0.00015 -0.00346 -0.00328 1.87979 A2 1.94729 0.00005 -0.00048 -0.00361 -0.00418 1.94311 A3 1.91039 0.00024 0.00040 0.00125 0.00167 1.91205 A4 1.87121 0.00085 -0.00011 0.00141 0.00131 1.87252 A5 1.93497 -0.00024 0.00033 0.00480 0.00512 1.94010 A6 1.91663 -0.00027 -0.00030 -0.00037 -0.00064 1.91599 A7 1.91172 -0.00020 -0.00040 -0.00697 -0.00745 1.90427 A8 1.89955 0.00006 -0.00029 0.00045 0.00013 1.89967 A9 1.85020 0.00044 -0.00008 0.00601 0.00598 1.85618 A10 1.93159 -0.00044 0.00004 -0.00490 -0.00485 1.92673 A11 1.87750 0.00055 0.00049 0.00765 0.00817 1.88566 A12 1.99071 -0.00038 0.00020 -0.00213 -0.00193 1.98878 A13 1.93037 0.00041 -0.00045 -0.00689 -0.00740 1.92297 A14 1.93708 0.00064 -0.00003 0.00308 0.00299 1.94007 A15 1.90681 -0.00048 0.00042 0.00444 0.00486 1.91167 A16 1.89147 -0.00061 0.00071 -0.00823 -0.00751 1.88396 A17 1.85608 0.00037 -0.00045 -0.00034 -0.00073 1.85535 A18 1.94047 -0.00034 -0.00023 0.00759 0.00733 1.94780 A19 1.95296 0.00016 0.00020 -0.00233 -0.00218 1.95077 A20 1.89191 0.00077 -0.00044 0.00355 0.00314 1.89505 A21 1.89185 0.00080 -0.00003 -0.00148 -0.00150 1.89035 A22 1.95075 -0.00032 -0.00017 0.00067 0.00052 1.95127 A23 1.89166 -0.00009 -0.00002 0.00093 0.00093 1.89259 A24 1.88262 -0.00135 0.00048 -0.00143 -0.00096 1.88166 A25 1.98546 0.00037 -0.00116 -0.00736 -0.00857 1.97689 A26 1.94235 -0.00058 0.00087 0.00237 0.00324 1.94560 A27 1.87023 -0.00049 -0.00008 -0.01089 -0.01098 1.85924 A28 1.96149 -0.00005 -0.00017 0.01489 0.01473 1.97623 A29 1.87868 0.00042 0.00068 0.00167 0.00224 1.88092 A30 1.81367 0.00034 -0.00002 -0.00162 -0.00167 1.81200 A31 1.94033 0.00333 -0.00199 0.01457 0.01256 1.95290 A32 1.89367 0.00147 -0.00092 0.00754 0.00655 1.90022 A33 1.97924 -0.00339 -0.00065 -0.01517 -0.01590 1.96334 A34 1.91177 -0.00054 0.00033 -0.00375 -0.00347 1.90829 A35 1.83175 -0.00043 0.00224 0.01360 0.01592 1.84767 A36 1.90588 -0.00051 0.00109 -0.01728 -0.01623 1.88965 A37 1.87264 -0.00040 0.00023 0.00554 0.00577 1.87841 A38 1.94083 0.00017 -0.00005 0.01191 0.01182 1.95265 A39 1.91985 -0.00116 0.00025 0.00422 0.00443 1.92428 A40 1.91121 -0.00040 0.00036 -0.00082 -0.00053 1.91068 A41 1.89295 -0.00038 -0.00020 -0.00254 -0.00274 1.89021 A42 1.85922 -0.00396 0.00045 -0.02154 -0.02110 1.83812 A43 2.00231 0.00050 0.00010 -0.00483 -0.00476 1.99755 A44 2.13364 0.01089 -0.00509 0.06370 0.05861 2.19224 A45 1.95974 -0.00105 -0.00039 -0.01531 -0.01574 1.94400 A46 1.85876 0.00265 -0.00102 0.02757 0.02657 1.88533 A47 1.81197 0.00239 0.00011 0.00403 0.00422 1.81620 A48 2.01167 0.00061 0.00133 0.00087 0.00221 2.01388 A49 2.06775 0.00018 0.00005 0.00361 0.00364 2.07139 A50 1.72580 -0.00461 -0.00026 -0.01739 -0.01766 1.70814 A51 1.88468 0.00185 0.00041 0.02759 0.02801 1.91269 A52 1.92298 0.00129 -0.00117 0.01146 0.01029 1.93327 D1 -3.03865 -0.00028 -0.00231 -0.01857 -0.02090 -3.05954 D2 -0.92475 -0.00091 -0.00269 -0.02857 -0.03126 -0.95602 D3 1.22363 -0.00107 -0.00265 -0.02730 -0.02994 1.19369 D4 -0.98760 0.00040 -0.00263 -0.02104 -0.02367 -1.01126 D5 1.12630 -0.00023 -0.00300 -0.03104 -0.03403 1.09227 D6 -3.00850 -0.00039 -0.00296 -0.02976 -0.03271 -3.04121 D7 1.13739 0.00025 -0.00305 -0.02304 -0.02610 1.11129 D8 -3.03190 -0.00037 -0.00342 -0.03303 -0.03647 -3.06836 D9 -0.88352 -0.00053 -0.00338 -0.03176 -0.03514 -0.91866 D10 3.01694 0.00006 0.00198 0.13741 0.13936 -3.12689 D11 0.91737 -0.00013 0.00253 0.14280 0.14537 1.06274 D12 -1.17456 -0.00018 0.00276 0.13962 0.14237 -1.03219 D13 1.05377 -0.00018 0.00025 0.00880 0.00902 1.06279 D14 3.11196 -0.00039 0.00009 0.00344 0.00351 3.11547 D15 -1.06761 -0.00033 0.00026 0.00987 0.01013 -1.05748 D16 0.90536 -0.00022 0.00212 0.01869 0.02079 0.92615 D17 -1.19467 -0.00015 0.00155 0.03158 0.03315 -1.16152 D18 2.94266 0.00018 0.00157 0.01693 0.01848 2.96114 D19 -1.18904 0.00011 0.00271 0.02567 0.02835 -1.16070 D20 2.99411 0.00019 0.00213 0.03857 0.04070 3.03482 D21 0.84826 0.00051 0.00216 0.02391 0.02604 0.87429 D22 2.90884 0.00050 0.00209 0.02630 0.02836 2.93720 D23 0.80881 0.00057 0.00152 0.03920 0.04072 0.84953 D24 -1.33704 0.00090 0.00154 0.02454 0.02605 -1.31099 D25 3.03370 -0.00039 0.00151 0.05914 0.06070 3.09440 D26 0.91337 0.00079 0.00092 0.04940 0.05033 0.96370 D27 -1.14781 -0.00087 0.00086 0.04780 0.04864 -1.09916 D28 3.01505 0.00031 0.00027 0.03806 0.03827 3.05333 D29 0.97200 -0.00076 0.00168 0.05258 0.05428 1.02628 D30 -1.14832 0.00043 0.00108 0.04285 0.04391 -1.10441 D31 -0.86655 -0.00037 0.00057 -0.01096 -0.01040 -0.87694 D32 1.29253 -0.00012 0.00018 -0.00916 -0.00899 1.28354 D33 -2.95158 -0.00087 0.00049 -0.00973 -0.00925 -2.96083 D34 1.26052 0.00029 0.00071 -0.01679 -0.01607 1.24445 D35 -2.86358 0.00053 0.00032 -0.01499 -0.01466 -2.87825 D36 -0.82451 -0.00021 0.00062 -0.01556 -0.01492 -0.83943 D37 -2.93498 -0.00023 0.00057 -0.01237 -0.01180 -2.94678 D38 -0.77590 0.00001 0.00018 -0.01056 -0.01039 -0.78629 D39 1.26317 -0.00073 0.00048 -0.01114 -0.01065 1.25252 D40 -0.90195 -0.00024 -0.00647 -0.06989 -0.07641 -0.97836 D41 -3.02491 -0.00075 -0.00636 -0.05788 -0.06421 -3.08912 D42 1.22437 -0.00064 -0.00611 -0.05683 -0.06292 1.16145 D43 -1.35457 -0.00007 -0.00199 -0.01389 -0.01584 -1.37041 D44 0.88253 -0.00033 -0.00245 0.00252 0.00007 0.88260 D45 2.85441 -0.00049 -0.00209 -0.00426 -0.00636 2.84804 D46 2.80299 -0.00096 -0.00144 -0.01730 -0.01870 2.78429 D47 -1.24309 -0.00121 -0.00191 -0.00090 -0.00280 -1.24589 D48 0.72878 -0.00138 -0.00154 -0.00767 -0.00923 0.71955 D49 0.73057 0.00095 -0.00192 -0.01654 -0.01842 0.71215 D50 2.96768 0.00070 -0.00238 -0.00013 -0.00251 2.96516 D51 -1.34363 0.00054 -0.00201 -0.00690 -0.00895 -1.35258 D52 -1.19315 0.00341 0.00022 0.05076 0.05100 -1.14215 D53 0.96725 0.00394 0.00006 0.05075 0.05079 1.01804 D54 3.04503 0.00278 0.00024 0.05138 0.05162 3.09665 D55 -3.12348 -0.00146 -0.00465 0.02665 0.02194 -3.10153 D56 -1.02011 0.00087 -0.00602 0.03587 0.02983 -0.99028 D57 1.10063 -0.00096 -0.00570 0.00927 0.00361 1.10424 D58 0.93246 -0.00093 -0.00471 0.01667 0.01194 0.94440 D59 3.03582 0.00140 -0.00608 0.02589 0.01983 3.05565 D60 -1.12662 -0.00043 -0.00577 -0.00071 -0.00640 -1.13301 D61 -1.05411 -0.00156 -0.00499 0.00976 0.00470 -1.04941 D62 1.04925 0.00077 -0.00637 0.01898 0.01259 1.06184 D63 -3.11319 -0.00106 -0.00605 -0.00762 -0.01364 -3.12682 D64 -0.98593 0.00010 0.00222 -0.00067 0.00154 -0.98439 D65 1.26399 0.00008 0.00122 0.00370 0.00498 1.26897 D66 -2.99314 0.00075 0.00193 0.01184 0.01378 -2.97936 D67 1.21636 0.00375 0.02753 0.12725 0.15469 1.37105 D68 -0.87628 0.00016 0.02969 0.11110 0.14077 -0.73552 D69 -2.92048 0.00125 0.02701 0.12576 0.15289 -2.76759 D70 2.55046 0.00331 0.00442 0.03021 0.03458 2.58504 D71 0.33320 0.00130 0.00374 0.01919 0.02301 0.35621 D72 -1.47858 0.00460 0.00431 0.02774 0.03203 -1.44655 D73 1.79398 0.00104 -0.01418 -0.10791 -0.12195 1.67204 D74 -0.39195 -0.00009 -0.01378 -0.11021 -0.12404 -0.51599 D75 -2.61538 0.00263 -0.01441 -0.10277 -0.11727 -2.73265 D76 -0.85580 0.00154 -0.00382 0.06711 0.06327 -0.79253 D77 1.33085 0.00227 -0.00422 0.05262 0.04839 1.37924 D78 -2.76761 -0.00042 -0.00269 0.04236 0.03969 -2.72792 Item Value Threshold Converged? Maximum Force 0.010887 0.002500 NO RMS Force 0.001649 0.001667 YES Maximum Displacement 0.529718 0.010000 NO RMS Displacement 0.119651 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534380 0.000000 3 C 2.511836 1.548914 0.000000 4 C 2.890868 2.537547 1.545497 0.000000 5 C 2.397513 2.921701 2.557137 1.543138 0.000000 6 C 3.079853 3.806647 3.267567 2.574930 1.539979 7 O 1.398076 2.369312 3.726288 4.150018 3.585167 8 N 2.433496 1.457161 2.468898 3.016114 3.514492 9 O 2.986456 2.454818 1.425764 2.403961 3.030821 10 O 3.596604 3.034161 2.403758 1.413368 2.449237 11 O 1.419616 2.440158 2.894553 2.459491 1.431816 12 O 3.637763 4.758396 4.549701 3.850752 2.473118 13 P 4.980106 6.096365 5.840104 4.827618 3.440854 14 O 6.021627 7.259531 7.079328 6.198759 4.796625 15 O 5.728152 6.536955 5.928125 4.684906 3.651456 16 O 4.834958 5.953546 5.925640 4.791941 3.378184 17 H 1.100678 2.167081 2.770966 3.267667 2.670687 18 H 2.131711 1.109610 2.166768 3.478303 3.877058 19 H 3.462432 2.179444 1.100507 2.134157 3.468251 20 H 3.830289 3.471328 2.157480 1.096230 2.157085 21 H 3.272982 3.811988 3.455059 2.130700 1.094430 22 H 4.055172 4.541015 3.669919 2.781812 2.158193 23 H 2.891829 3.541706 3.038788 2.884410 2.198940 24 H 1.928967 3.218840 4.429103 4.660958 3.791629 25 H 3.341487 2.063424 2.719386 3.429306 4.254308 26 H 2.597343 2.043724 3.358831 3.890959 4.104516 27 H 3.271805 2.586865 1.960754 3.253883 3.868757 28 H 3.149520 2.644100 2.563622 1.920113 2.562002 29 H 6.400006 7.188991 6.480369 5.318579 4.377744 30 H 4.327694 5.572753 5.791172 4.832108 3.351607 6 7 8 9 10 6 C 0.000000 7 O 4.303042 0.000000 8 N 4.763178 2.731781 0.000000 9 O 3.024499 4.269654 3.722437 0.000000 10 O 3.790109 4.574981 2.799691 3.615693 0.000000 11 O 2.482131 2.269256 2.885925 3.529023 3.016699 12 O 1.444325 4.544131 5.639260 4.312943 4.893283 13 P 2.733386 5.749461 6.754195 5.754174 5.610996 14 O 3.876452 6.655742 8.009843 6.817288 7.055801 15 O 3.030034 6.707183 7.124726 5.872950 5.362695 16 O 3.400855 5.373006 6.275634 6.213536 5.203882 17 H 2.755761 2.068099 3.385799 2.677483 4.281695 18 H 4.501602 2.650429 2.160370 2.612057 4.052355 19 H 4.254284 4.525723 2.646186 2.097423 2.494579 20 H 2.663915 5.155974 4.038036 2.542051 2.036460 21 H 2.144296 4.262109 4.093406 4.044477 2.532402 22 H 1.093811 5.333734 5.444286 3.337348 3.953309 23 H 1.087457 4.140071 4.747607 2.396793 4.241877 24 H 4.313567 0.971495 3.627261 4.825345 5.158733 25 H 5.483060 3.658947 1.015607 3.996669 3.031839 26 H 5.320809 2.337653 1.014765 4.483780 3.671318 27 H 3.849846 4.371686 3.898809 0.970809 4.336544 28 H 4.050491 3.896204 2.074722 3.897290 0.978915 29 H 3.498543 7.426864 7.887567 6.241025 6.101653 30 H 3.513798 4.661753 5.863765 6.129749 5.236242 11 12 13 14 15 11 O 0.000000 12 O 2.906304 0.000000 13 P 3.943486 1.627386 0.000000 14 O 5.145808 2.562364 1.472902 0.000000 15 O 4.607138 2.628183 1.620781 2.615978 0.000000 16 O 3.561366 2.557094 1.616268 2.658361 2.440604 17 H 2.069843 3.250277 4.776011 5.654281 5.601444 18 H 3.356875 5.415860 6.872478 7.924907 7.393848 19 H 3.839441 5.586474 6.802613 8.085064 6.732085 20 H 3.378255 4.034344 4.896350 6.238170 4.440072 21 H 1.999126 2.703912 3.122372 4.576985 3.122388 22 H 3.400061 2.080560 2.894001 4.026044 2.605770 23 H 2.823783 2.031575 3.557056 4.464642 3.982293 24 H 2.437810 4.237212 5.340417 6.096418 6.481796 25 H 3.828462 6.485587 7.607451 8.897743 7.844732 26 H 3.155360 6.000302 7.091769 8.268484 7.641571 27 H 4.122189 5.029252 6.547064 7.528635 6.773636 28 H 2.625569 4.995308 5.753003 7.168124 5.748311 29 H 5.388295 3.085706 2.151005 2.671279 0.971586 30 H 3.136453 2.618087 2.160586 3.027006 3.291592 16 17 18 19 20 16 O 0.000000 17 H 4.974781 0.000000 18 H 6.856142 2.403296 0.000000 19 H 6.827704 3.806563 2.595448 0.000000 20 H 5.098228 3.991074 4.278984 2.519042 0.000000 21 H 2.727931 3.660322 4.840512 4.216389 2.560286 22 H 3.743504 3.754243 5.246713 4.496076 2.428762 23 H 4.338225 2.239891 3.994077 4.057168 2.991479 24 H 4.955428 2.302623 3.514689 5.322224 5.614881 25 H 7.159116 4.190338 2.480400 2.469213 4.318701 26 H 6.498653 3.595117 2.483726 3.614948 4.952154 27 H 7.013777 2.886626 2.316829 2.388977 3.464743 28 H 5.163455 4.022900 3.699601 2.751287 2.824642 29 H 3.284807 6.140733 7.977400 7.272854 4.932291 30 H 0.970998 4.518212 6.426205 6.734003 5.322454 21 22 23 24 25 21 H 0.000000 22 H 2.463618 0.000000 23 H 3.071447 1.767689 0.000000 24 H 4.366136 5.391486 4.210083 0.000000 25 H 4.814399 6.049712 5.420870 4.588179 0.000000 26 H 4.636662 6.116963 5.288311 3.222156 1.657821 27 H 4.916712 4.235683 3.073647 4.985461 4.067572 28 H 2.682013 4.442949 4.460246 4.512039 2.461478 29 H 3.978481 2.907851 4.303379 7.187839 8.581959 30 H 2.883804 4.108203 4.315511 4.153129 6.805422 26 27 28 29 30 26 H 0.000000 27 H 4.564572 0.000000 28 H 2.824983 4.505148 0.000000 29 H 8.436706 7.118317 6.556807 0.000000 30 H 5.953967 6.846450 5.026171 4.108842 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.694599 1.260877 0.493126 2 6 0 2.945769 0.384554 0.348364 3 6 0 2.544564 -1.102720 0.510182 4 6 0 1.391624 -1.452224 -0.457877 5 6 0 0.232626 -0.438378 -0.357309 6 6 0 -0.674899 -0.671161 0.864881 7 8 0 2.069374 2.582928 0.235560 8 7 0 3.530473 0.612563 -0.966722 9 8 0 2.101143 -1.374614 1.837681 10 8 0 1.912005 -1.526073 -1.769883 11 8 0 0.704623 0.909367 -0.461702 12 8 0 -1.778767 0.259558 0.901061 13 15 0 -3.136860 0.153758 0.010682 14 8 0 -4.296516 0.704788 0.732488 15 8 0 -3.292661 -1.381235 -0.485758 16 8 0 -2.726492 0.805340 -1.410360 17 1 0 1.286015 1.154586 1.509617 18 1 0 3.614915 0.653666 1.191606 19 1 0 3.391742 -1.745286 0.226426 20 1 0 1.008270 -2.444456 -0.192859 21 1 0 -0.376998 -0.572249 -1.256316 22 1 0 -1.063673 -1.692864 0.827458 23 1 0 -0.146126 -0.541901 1.806291 24 1 0 1.279339 3.138439 0.340706 25 1 0 4.389447 0.086198 -1.095415 26 1 0 3.715898 1.601011 -1.102132 27 1 0 2.804006 -1.111924 2.453674 28 1 0 2.204090 -0.616564 -1.983789 29 1 0 -3.879417 -1.861976 0.121354 30 1 0 -2.235305 1.632842 -1.280691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8878301 0.2678483 0.2513532 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1468.8352518593 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.99090912 A.U. after 12 cycles Convg = 0.6254D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011198633 RMS 0.001485104 Step number 32 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.38D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -22.44901 0.00240 0.00287 0.00435 0.00613 Eigenvalues --- 0.00994 0.01182 0.01386 0.01661 0.02363 Eigenvalues --- 0.03315 0.03465 0.04100 0.04398 0.04619 Eigenvalues --- 0.04793 0.04942 0.05066 0.05225 0.05552 Eigenvalues --- 0.05633 0.05815 0.05927 0.06340 0.06419 Eigenvalues --- 0.06924 0.07319 0.07439 0.08021 0.09298 Eigenvalues --- 0.09742 0.10981 0.11036 0.12768 0.13990 Eigenvalues --- 0.14109 0.14588 0.14878 0.14949 0.15909 Eigenvalues --- 0.15993 0.16054 0.16187 0.16533 0.17019 Eigenvalues --- 0.17154 0.17806 0.18468 0.19226 0.21232 Eigenvalues --- 0.21727 0.22480 0.22721 0.25433 0.26288 Eigenvalues --- 0.26897 0.27974 0.28666 0.30222 0.33680 Eigenvalues --- 0.34313 0.34397 0.34441 0.34518 0.34659 Eigenvalues --- 0.35205 0.36014 0.37326 0.37802 0.39858 Eigenvalues --- 0.40899 0.41520 0.43981 0.44253 0.45573 Eigenvalues --- 0.51166 0.51559 0.51888 0.56392 0.66761 Eigenvalues --- 0.77293 0.84907 0.99098 1.002731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.449013 Eigenvector: 1 R1 0.00693 R2 -0.00704 R3 -0.05063 R4 0.00361 R5 -0.02106 R6 -0.07248 R7 0.03109 R8 -0.02622 R9 0.01158 R10 0.01721 R11 -0.02671 R12 0.09930 R13 0.03160 R14 0.08888 R15 -0.08124 R16 0.02373 R17 0.06879 R18 -0.00435 R19 0.01965 R20 0.04859 R21 -0.04184 R22 -0.08487 R23 0.01843 R24 0.02301 R25 0.52006 R26 -0.11451 R27 0.25712 R28 0.24713 R29 0.00998 R30 0.00362 A1 0.03194 A2 0.01229 A3 0.00127 A4 -0.08052 A5 0.02307 A6 0.01136 A7 -0.00680 A8 0.01449 A9 -0.03262 A10 0.01221 A11 -0.01919 A12 0.02903 A13 -0.04413 A14 0.00200 A15 0.01864 A16 0.00159 A17 -0.02825 A18 0.04717 A19 -0.00857 A20 -0.06772 A21 -0.04154 A22 0.03204 A23 -0.01698 A24 0.10545 A25 -0.15074 A26 0.05588 A27 0.02218 A28 0.09878 A29 0.03509 A30 -0.05736 A31 0.05122 A32 -0.04029 A33 -0.07318 A34 -0.04799 A35 0.07716 A36 0.03500 A37 0.01345 A38 0.07625 A39 0.07415 A40 -0.00461 A41 -0.01412 A42 0.10058 A43 -0.05055 A44 -0.19456 A45 0.03108 A46 -0.01684 A47 -0.11494 A48 -0.09961 A49 -0.01239 A50 0.22341 A51 0.01914 A52 -0.03606 D1 0.00912 D2 0.02864 D3 0.05230 D4 -0.06221 D5 -0.04270 D6 -0.01903 D7 -0.03897 D8 -0.01945 D9 0.00421 D10 0.04122 D11 0.05345 D12 0.07661 D13 -0.00345 D14 -0.00661 D15 -0.02088 D16 0.03442 D17 0.06001 D18 -0.01450 D19 0.01343 D20 0.03902 D21 -0.03550 D22 -0.01794 D23 0.00765 D24 -0.06686 D25 0.05354 D26 -0.04526 D27 0.06161 D28 -0.03719 D29 0.06643 D30 -0.03237 D31 -0.00710 D32 -0.01996 D33 0.04583 D34 -0.03038 D35 -0.04324 D36 0.02256 D37 0.01055 D38 -0.00231 D39 0.06348 D40 -0.03863 D41 0.01355 D42 0.02047 D43 -0.03422 D44 0.02233 D45 -0.00599 D46 0.03661 D47 0.09316 D48 0.06484 D49 -0.10172 D50 -0.04517 D51 -0.07349 D52 -0.19388 D53 -0.23103 D54 -0.16584 D55 0.07432 D56 0.01980 D57 -0.00991 D58 0.04187 D59 -0.01266 D60 -0.04237 D61 0.03629 D62 -0.01823 D63 -0.04794 D64 0.01092 D65 -0.06446 D66 -0.00878 D67 -0.06043 D68 -0.01048 D69 -0.06891 D70 -0.09105 D71 0.02779 D72 -0.16789 D73 -0.05564 D74 -0.00998 D75 -0.09794 D76 0.08057 D77 0.01743 D78 0.05472 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.39758 0.44486 -0.17931 0.33687 Cosine: 0.888 > 0.710 Length: 0.697 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02594527 RMS(Int)= 0.00034290 Iteration 2 RMS(Cart)= 0.00043924 RMS(Int)= 0.00001892 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001892 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89956 0.00017 0.00003 0.00011 0.00014 2.89970 R2 2.64198 0.00070 0.00275 -0.00082 0.00192 2.64390 R3 2.68268 0.00144 0.00316 -0.00299 0.00017 2.68286 R4 2.07998 -0.00039 -0.00123 0.00050 -0.00073 2.07925 R5 2.92702 0.00034 0.00134 -0.00220 -0.00086 2.92616 R6 2.75364 0.00175 0.00029 0.00301 0.00330 2.75694 R7 2.09686 -0.00066 0.00005 -0.00086 -0.00080 2.09606 R8 2.92057 0.00103 0.00117 -0.00123 -0.00005 2.92051 R9 2.69430 -0.00011 -0.00140 0.00303 0.00163 2.69593 R10 2.07966 -0.00021 0.00005 -0.00028 -0.00023 2.07943 R11 2.91611 0.00117 0.00231 -0.00173 0.00058 2.91669 R12 2.67088 -0.00012 0.00349 -0.00287 0.00061 2.67149 R13 2.07157 -0.00040 0.00010 0.00005 0.00015 2.07172 R14 2.91014 -0.00265 -0.00119 -0.00113 -0.00232 2.90782 R15 2.70574 0.00108 -0.00311 0.00501 0.00189 2.70763 R16 2.06817 -0.00013 0.00109 -0.00224 -0.00115 2.06702 R17 2.72938 -0.00228 0.00248 -0.00413 -0.00165 2.72773 R18 2.06700 0.00069 -0.00041 0.00246 0.00205 2.06905 R19 2.05500 0.00054 0.00182 -0.00097 0.00085 2.05584 R20 1.83586 -0.00100 0.00004 -0.00062 -0.00058 1.83528 R21 1.91922 0.00081 0.00004 0.00083 0.00087 1.92009 R22 1.91763 0.00153 0.00065 0.00052 0.00117 1.91880 R23 1.83456 -0.00019 0.00005 -0.00017 -0.00012 1.83444 R24 1.84988 0.00150 0.00110 -0.00012 0.00098 1.85086 R25 3.07531 -0.01120 -0.00169 -0.00607 -0.00777 3.06755 R26 2.78338 0.00208 0.00108 -0.00053 0.00055 2.78393 R27 3.06283 -0.00279 0.00197 0.00115 0.00312 3.06595 R28 3.05430 -0.00102 0.00016 0.00522 0.00538 3.05968 R29 1.83603 -0.00006 0.00025 0.00004 0.00029 1.83632 R30 1.83492 0.00059 0.00052 0.00018 0.00070 1.83562 A1 1.87979 -0.00058 0.00189 -0.00149 0.00039 1.88018 A2 1.94311 -0.00030 -0.00032 0.00178 0.00150 1.94461 A3 1.91205 0.00005 0.00113 -0.00132 -0.00020 1.91185 A4 1.87252 0.00153 -0.00113 0.00165 0.00050 1.87302 A5 1.94010 -0.00040 -0.00106 -0.00054 -0.00159 1.93851 A6 1.91599 -0.00029 -0.00055 -0.00002 -0.00058 1.91540 A7 1.90427 0.00017 0.00116 0.00057 0.00177 1.90604 A8 1.89967 -0.00006 0.00066 0.00107 0.00173 1.90140 A9 1.85618 0.00016 -0.00205 -0.00110 -0.00316 1.85302 A10 1.92673 -0.00029 0.00250 -0.00171 0.00078 1.92752 A11 1.88566 0.00053 -0.00304 0.00242 -0.00063 1.88503 A12 1.98878 -0.00048 0.00064 -0.00117 -0.00053 1.98825 A13 1.92297 0.00071 0.00334 0.00038 0.00375 1.92672 A14 1.94007 -0.00025 -0.00131 0.00029 -0.00102 1.93905 A15 1.91167 -0.00032 -0.00286 0.00118 -0.00168 1.90999 A16 1.88396 0.00036 0.00291 -0.00136 0.00155 1.88551 A17 1.85535 0.00052 -0.00026 0.00060 0.00032 1.85567 A18 1.94780 -0.00097 -0.00163 -0.00111 -0.00272 1.94508 A19 1.95077 0.00009 0.00085 0.00019 0.00109 1.95186 A20 1.89505 0.00128 -0.00208 0.00395 0.00186 1.89691 A21 1.89035 0.00048 -0.00102 -0.00078 -0.00182 1.88853 A22 1.95127 -0.00094 0.00103 -0.00179 -0.00078 1.95049 A23 1.89259 0.00024 -0.00198 -0.00088 -0.00288 1.88971 A24 1.88166 -0.00117 0.00325 -0.00074 0.00252 1.88418 A25 1.97689 0.00256 -0.00209 0.00417 0.00209 1.97898 A26 1.94560 -0.00083 -0.00055 0.00019 -0.00037 1.94523 A27 1.85924 0.00000 0.00537 -0.00306 0.00232 1.86156 A28 1.97623 -0.00200 0.00006 -0.00443 -0.00439 1.97184 A29 1.88092 -0.00062 -0.00282 0.00442 0.00164 1.88256 A30 1.81200 0.00086 0.00051 -0.00155 -0.00102 1.81098 A31 1.95290 -0.00358 -0.00761 0.00669 -0.00094 1.95196 A32 1.90022 0.00017 -0.00361 0.00562 0.00198 1.90220 A33 1.96334 0.00139 0.00038 -0.00752 -0.00710 1.95623 A34 1.90829 0.00274 0.00839 -0.00098 0.00739 1.91569 A35 1.84767 -0.00031 -0.00268 0.00244 -0.00018 1.84748 A36 1.88965 -0.00026 0.00576 -0.00676 -0.00090 1.88875 A37 1.87841 0.00005 -0.00453 0.00424 -0.00029 1.87812 A38 1.95265 -0.00179 -0.00286 -0.00169 -0.00455 1.94810 A39 1.92428 -0.00055 -0.00108 -0.00144 -0.00252 1.92176 A40 1.91068 0.00010 0.00054 -0.00362 -0.00307 1.90761 A41 1.89021 0.00022 0.00089 -0.00116 -0.00028 1.88994 A42 1.83812 -0.00005 0.00495 0.00120 0.00615 1.84427 A43 1.99755 0.00112 0.00189 0.00110 0.00303 2.00057 A44 2.19224 -0.00523 -0.01826 -0.00227 -0.02053 2.17171 A45 1.94400 0.00132 0.00552 0.00370 0.00924 1.95324 A46 1.88533 -0.00266 -0.00697 -0.00257 -0.00954 1.87579 A47 1.81620 -0.00001 -0.00083 -0.00109 -0.00192 1.81427 A48 2.01388 0.00172 -0.00012 -0.00181 -0.00192 2.01196 A49 2.07139 0.00019 -0.00153 -0.00213 -0.00368 2.06771 A50 1.70814 -0.00123 0.00278 0.00359 0.00636 1.71450 A51 1.91269 -0.00088 -0.00821 0.00205 -0.00616 1.90653 A52 1.93327 -0.00017 -0.00423 -0.00187 -0.00610 1.92717 D1 -3.05954 -0.00036 0.00557 0.00015 0.00572 -3.05382 D2 -0.95602 -0.00065 0.00973 -0.00094 0.00879 -0.94722 D3 1.19369 -0.00115 0.00965 -0.00239 0.00725 1.20094 D4 -1.01126 0.00097 0.00517 0.00224 0.00741 -1.00385 D5 1.09227 0.00069 0.00933 0.00116 0.01048 1.10275 D6 -3.04121 0.00018 0.00925 -0.00030 0.00894 -3.03227 D7 1.11129 0.00044 0.00503 0.00249 0.00753 1.11882 D8 -3.06836 0.00016 0.00919 0.00140 0.01060 -3.05776 D9 -0.91866 -0.00035 0.00910 -0.00005 0.00906 -0.90960 D10 -3.12689 -0.00037 -0.06436 0.05639 -0.00796 -3.13485 D11 1.06274 -0.00054 -0.06440 0.05420 -0.01022 1.05252 D12 -1.03219 -0.00091 -0.06240 0.05350 -0.00890 -1.04109 D13 1.06279 -0.00017 0.00130 -0.00545 -0.00413 1.05865 D14 3.11547 -0.00011 0.00274 -0.00527 -0.00252 3.11295 D15 -1.05748 0.00016 0.00046 -0.00494 -0.00448 -1.06196 D16 0.92615 -0.00029 -0.00700 0.00042 -0.00657 0.91959 D17 -1.16152 -0.00105 -0.01200 0.00169 -0.01031 -1.17183 D18 2.96114 0.00058 -0.00707 0.00207 -0.00498 2.95616 D19 -1.16070 -0.00015 -0.01009 -0.00021 -0.01029 -1.17098 D20 3.03482 -0.00091 -0.01509 0.00106 -0.01403 3.02079 D21 0.87429 0.00071 -0.01015 0.00144 -0.00871 0.86559 D22 2.93720 0.00028 -0.01045 0.00073 -0.00971 2.92749 D23 0.84953 -0.00048 -0.01545 0.00200 -0.01345 0.83608 D24 -1.31099 0.00114 -0.01052 0.00238 -0.00813 -1.31912 D25 3.09440 -0.00125 -0.02625 -0.02463 -0.05091 3.04349 D26 0.96370 0.00024 -0.02429 -0.01783 -0.04214 0.92156 D27 -1.09916 -0.00125 -0.02289 -0.02430 -0.04717 -1.14633 D28 3.05333 0.00024 -0.02092 -0.01750 -0.03840 3.01493 D29 1.02628 -0.00112 -0.02452 -0.02325 -0.04777 0.97851 D30 -1.10441 0.00037 -0.02256 -0.01645 -0.03901 -1.14342 D31 -0.87694 0.00019 0.00684 -0.00197 0.00486 -0.87208 D32 1.28354 -0.00004 0.00725 -0.00133 0.00592 1.28946 D33 -2.96083 -0.00047 0.00942 -0.00049 0.00893 -2.95190 D34 1.24445 0.00055 0.00913 -0.00224 0.00688 1.25133 D35 -2.87825 0.00032 0.00954 -0.00160 0.00794 -2.87031 D36 -0.83943 -0.00011 0.01171 -0.00076 0.01094 -0.82849 D37 -2.94678 -0.00011 0.00860 -0.00393 0.00467 -2.94210 D38 -0.78629 -0.00034 0.00901 -0.00329 0.00573 -0.78056 D39 1.25252 -0.00078 0.01119 -0.00245 0.00874 1.26126 D40 -0.97836 0.00040 0.01744 -0.01277 0.00469 -0.97367 D41 -3.08912 -0.00056 0.01223 -0.01253 -0.00032 -3.08944 D42 1.16145 -0.00088 0.01169 -0.01182 -0.00013 1.16132 D43 -1.37041 0.00052 -0.00108 0.00127 0.00018 -1.37023 D44 0.88260 -0.00078 -0.00330 -0.00113 -0.00444 0.87817 D45 2.84804 -0.00017 -0.00000 -0.00455 -0.00455 2.84350 D46 2.78429 -0.00052 0.00026 -0.00270 -0.00245 2.78183 D47 -1.24589 -0.00182 -0.00196 -0.00510 -0.00706 -1.25295 D48 0.71955 -0.00122 0.00133 -0.00851 -0.00718 0.71238 D49 0.71215 0.00133 -0.00310 -0.00015 -0.00326 0.70889 D50 2.96516 0.00003 -0.00532 -0.00255 -0.00787 2.95729 D51 -1.35258 0.00063 -0.00203 -0.00597 -0.00798 -1.36057 D52 -1.14215 0.00280 -0.03542 0.03279 -0.00264 -1.14479 D53 1.01804 0.00319 -0.03512 0.03462 -0.00048 1.01756 D54 3.09665 0.00219 -0.03486 0.03200 -0.00286 3.09379 D55 -3.10153 -0.00223 -0.03454 0.00789 -0.02663 -3.12817 D56 -0.99028 -0.00097 -0.03138 0.01473 -0.01661 -1.00689 D57 1.10424 -0.00030 -0.02619 0.00528 -0.02089 1.08335 D58 0.94440 -0.00156 -0.03190 0.00785 -0.02408 0.92032 D59 3.05565 -0.00030 -0.02875 0.01470 -0.01406 3.04159 D60 -1.13301 0.00037 -0.02355 0.00524 -0.01834 -1.15135 D61 -1.04941 -0.00113 -0.03088 0.00943 -0.02145 -1.07087 D62 1.06184 0.00013 -0.02772 0.01627 -0.01143 1.05041 D63 -3.12682 0.00080 -0.02253 0.00682 -0.01571 3.14065 D64 -0.98439 0.00025 -0.00163 0.00440 0.00277 -0.98162 D65 1.26897 0.00136 -0.00492 0.00655 0.00160 1.27057 D66 -2.97936 0.00015 -0.00791 0.00872 0.00079 -2.97857 D67 1.37105 -0.00017 0.04178 -0.04719 -0.00536 1.36569 D68 -0.73552 0.00008 0.04574 -0.05792 -0.01228 -0.74779 D69 -2.76759 -0.00080 0.03601 -0.05084 -0.01478 -2.78237 D70 2.58504 0.00246 -0.01339 0.03436 0.02098 2.60602 D71 0.35621 0.00128 -0.01193 0.03597 0.02403 0.38024 D72 -1.44655 0.00354 -0.01236 0.03329 0.02094 -1.42562 D73 1.67204 0.00198 0.00445 -0.00762 -0.00319 1.66884 D74 -0.51599 0.00112 0.00277 -0.00912 -0.00632 -0.52231 D75 -2.73265 0.00083 0.00282 -0.00805 -0.00523 -2.73788 D76 -0.79253 -0.00109 -0.05171 0.09282 0.04110 -0.75142 D77 1.37924 0.00079 -0.04613 0.09537 0.04926 1.42849 D78 -2.72792 0.00213 -0.04500 0.09465 0.04965 -2.67828 Item Value Threshold Converged? Maximum Force 0.011199 0.002500 NO RMS Force 0.001485 0.001667 YES Maximum Displacement 0.169164 0.010000 NO RMS Displacement 0.026046 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534453 0.000000 3 C 2.513108 1.548459 0.000000 4 C 2.893270 2.540469 1.545470 0.000000 5 C 2.400766 2.924842 2.558309 1.543445 0.000000 6 C 3.079291 3.806319 3.270011 2.575933 1.538750 7 O 1.399093 2.370506 3.727853 4.152683 3.588715 8 N 2.436464 1.458907 2.470602 3.027733 3.527031 9 O 2.993589 2.454275 1.426624 2.405970 3.038312 10 O 3.602561 3.043324 2.405591 1.413693 2.449115 11 O 1.419706 2.441542 2.893904 2.460254 1.432818 12 O 3.612799 4.738546 4.540292 3.850363 2.470589 13 P 4.938560 6.061794 5.817619 4.810493 3.414693 14 O 5.987436 7.234059 7.071190 6.192337 4.780250 15 O 5.690783 6.505644 5.902764 4.664316 3.620192 16 O 4.772966 5.893101 5.873808 4.745075 3.327478 17 H 1.100290 2.166710 2.776035 3.272451 2.675688 18 H 2.129040 1.109185 2.165585 3.478747 3.876437 19 H 3.462055 2.177714 1.100386 2.134293 3.468823 20 H 3.829873 3.471742 2.156158 1.096307 2.155269 21 H 3.274069 3.814576 3.455999 2.132287 1.093819 22 H 4.060980 4.551302 3.685560 2.792716 2.159377 23 H 2.891441 3.532414 3.026721 2.870732 2.193175 24 H 1.929444 3.219474 4.430340 4.660666 3.791683 25 H 3.341053 2.062292 2.739420 3.473368 4.289872 26 H 2.580781 2.044016 3.357947 3.886789 4.091891 27 H 3.277673 2.583986 1.961280 3.255281 3.875259 28 H 3.162924 2.661889 2.571961 1.925029 2.566589 29 H 6.364972 7.164022 6.465998 5.310059 4.354338 30 H 4.223906 5.466678 5.693895 4.742890 3.263554 6 7 8 9 10 6 C 0.000000 7 O 4.303055 0.000000 8 N 4.771230 2.730734 0.000000 9 O 3.035131 4.277450 3.723633 0.000000 10 O 3.789831 4.581273 2.819735 3.617673 0.000000 11 O 2.478321 2.270564 2.896277 3.534713 3.020519 12 O 1.443451 4.516883 5.631128 4.310913 4.894106 13 P 2.714434 5.702178 6.728666 5.744118 5.591711 14 O 3.875500 6.609103 7.987046 6.827833 7.041302 15 O 2.992584 6.668896 7.108889 5.851565 5.345791 16 O 3.369380 5.307231 6.221086 6.178649 5.151760 17 H 2.757829 2.067578 3.387722 2.689951 4.288694 18 H 4.495462 2.652236 2.161215 2.604844 4.061737 19 H 4.257861 4.524659 2.642461 2.096186 2.494805 20 H 2.661987 5.156583 4.049289 2.538051 2.038624 21 H 2.144000 4.262719 4.106734 4.051755 2.531521 22 H 1.094895 5.338259 5.462393 3.360651 3.959449 23 H 1.087904 4.144453 4.745096 2.392106 4.229809 24 H 4.312361 0.971191 3.624872 4.836305 5.159540 25 H 5.509618 3.642519 1.016070 4.004449 3.096847 26 H 5.305259 2.316145 1.015384 4.483658 3.675996 27 H 3.859861 4.378428 3.894162 0.970745 4.338261 28 H 4.054946 3.908614 2.101795 3.907704 0.979432 29 H 3.466558 7.387927 7.878393 6.229124 6.097085 30 H 3.455190 4.558820 5.762085 6.053669 5.142550 11 12 13 14 15 11 O 0.000000 12 O 2.887594 0.000000 13 P 3.901575 1.623276 0.000000 14 O 5.108479 2.567140 1.473192 0.000000 15 O 4.571058 2.617062 1.622430 2.616051 0.000000 16 O 3.496397 2.554171 1.619114 2.658199 2.450756 17 H 2.069210 3.222438 4.737228 5.627013 5.562376 18 H 3.355416 5.386231 6.831312 7.894017 7.354864 19 H 3.837608 5.579941 6.783474 8.079982 6.712355 20 H 3.377213 4.037958 4.888780 6.243189 4.425494 21 H 1.998758 2.712152 3.102316 4.559398 3.100444 22 H 3.399053 2.085908 2.879586 4.028984 2.562433 23 H 2.821127 2.031017 3.546642 4.479304 3.947419 24 H 2.434337 4.207340 5.287392 6.041749 6.438147 25 H 3.850008 6.493155 7.604589 8.894777 7.859700 26 H 3.136786 5.961175 7.030222 8.206279 7.593967 27 H 4.126516 5.023016 6.534050 7.537233 6.750518 28 H 2.634864 4.995520 5.728274 7.146095 5.728237 29 H 5.354993 3.069587 2.148347 2.666664 0.971739 30 H 3.028251 2.595009 2.159277 3.041148 3.289360 16 17 18 19 20 16 O 0.000000 17 H 4.921385 0.000000 18 H 6.792779 2.396590 0.000000 19 H 6.775503 3.810742 2.596215 0.000000 20 H 5.063299 3.992061 4.275390 2.521420 0.000000 21 H 2.679933 3.663087 4.840020 4.216816 2.563178 22 H 3.714760 3.762928 5.252110 4.514619 2.438875 23 H 4.313899 2.245750 3.978902 4.045208 2.970392 24 H 4.887360 2.304799 3.516985 5.320775 5.612856 25 H 7.127434 4.187105 2.462277 2.489376 4.365172 26 H 6.407491 3.580501 2.496596 3.617655 4.949604 27 H 6.975865 2.898438 2.307245 2.387200 3.461380 28 H 5.103539 4.037151 3.718752 2.754843 2.829621 29 H 3.292690 6.102410 7.943234 7.266798 4.932103 30 H 0.971367 4.428067 6.319061 6.634343 5.247519 21 22 23 24 25 21 H 0.000000 22 H 2.461523 0.000000 23 H 3.067978 1.768356 0.000000 24 H 4.361419 5.391845 4.219810 0.000000 25 H 4.857081 6.093823 5.427355 4.573185 0.000000 26 H 4.621092 6.111439 5.270488 3.195583 1.656901 27 H 4.922735 4.258755 3.072048 4.997003 4.058888 28 H 2.681200 4.452010 4.457480 4.517643 2.527503 29 H 3.964397 2.874329 4.271882 7.141198 8.604823 30 H 2.804748 4.056276 4.263894 4.054765 6.720500 26 27 28 29 30 26 H 0.000000 27 H 4.565296 0.000000 28 H 2.832509 4.515230 0.000000 29 H 8.394501 7.104063 6.547148 0.000000 30 H 5.817730 6.766880 4.924342 4.106709 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671150 1.259580 -0.497984 2 6 0 -2.929484 0.393447 -0.353229 3 6 0 -2.541260 -1.098088 -0.502664 4 6 0 -1.389701 -1.454338 0.464536 5 6 0 -0.221667 -0.450775 0.360714 6 6 0 0.683606 -0.691325 -0.860091 7 8 0 -2.035586 2.586216 -0.243649 8 7 0 -3.523550 0.636459 0.956901 9 8 0 -2.107098 -1.385174 -1.830949 10 8 0 -1.906645 -1.522572 1.778553 11 8 0 -0.683170 0.902270 0.456894 12 8 0 1.773584 0.253401 -0.914792 13 15 0 3.117973 0.156988 -0.010166 14 8 0 4.288616 0.722449 -0.703090 15 8 0 3.274107 -1.385612 0.467625 16 8 0 2.678877 0.796588 1.410973 17 1 0 -1.263291 1.149252 -1.513915 18 1 0 -3.589320 0.662777 -1.203152 19 1 0 -3.394786 -1.729358 -0.213112 20 1 0 -1.013285 -2.448736 0.197378 21 1 0 0.386212 -0.582926 1.260414 22 1 0 1.079551 -1.711105 -0.814577 23 1 0 0.144268 -0.577438 -1.798004 24 1 0 -1.239365 3.133590 -0.341767 25 1 0 -4.410760 0.152343 1.061246 26 1 0 -3.666114 1.632071 1.096318 27 1 0 -2.809678 -1.118346 -2.445384 28 1 0 -2.191239 -0.611572 1.998491 29 1 0 3.870650 -1.850851 -0.142264 30 1 0 2.148858 1.598713 1.272301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8865406 0.2704838 0.2533689 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1471.1297369137 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.99158212 A.U. after 15 cycles Convg = 0.5965D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007537324 RMS 0.001181885 Step number 33 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.66D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -22.60540 0.00227 0.00322 0.00503 0.00572 Eigenvalues --- 0.00868 0.01015 0.01346 0.01423 0.02381 Eigenvalues --- 0.03268 0.03472 0.03558 0.04188 0.04521 Eigenvalues --- 0.04809 0.04986 0.05217 0.05354 0.05495 Eigenvalues --- 0.05590 0.05825 0.05898 0.06378 0.06423 Eigenvalues --- 0.06936 0.07280 0.07444 0.07986 0.09083 Eigenvalues --- 0.09432 0.10921 0.11104 0.12400 0.14015 Eigenvalues --- 0.14238 0.14592 0.14914 0.15150 0.15909 Eigenvalues --- 0.16000 0.16053 0.16197 0.16702 0.16802 Eigenvalues --- 0.17094 0.17864 0.18509 0.19288 0.21016 Eigenvalues --- 0.22149 0.22458 0.23051 0.25538 0.26465 Eigenvalues --- 0.26922 0.28028 0.28730 0.30118 0.33431 Eigenvalues --- 0.34342 0.34402 0.34430 0.34521 0.34628 Eigenvalues --- 0.34941 0.36106 0.37507 0.37649 0.39429 Eigenvalues --- 0.40861 0.41724 0.43993 0.44292 0.45582 Eigenvalues --- 0.51232 0.51574 0.52065 0.56525 0.67037 Eigenvalues --- 0.77293 0.85950 0.99079 1.007051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.605396 Eigenvector: 1 R1 0.00701 R2 -0.00696 R3 -0.05038 R4 0.00353 R5 -0.02113 R6 -0.07219 R7 0.03100 R8 -0.02603 R9 0.01173 R10 0.01720 R11 -0.02643 R12 0.09961 R13 0.03159 R14 0.08832 R15 -0.08121 R16 0.02368 R17 0.06820 R18 -0.00397 R19 0.02005 R20 0.04846 R21 -0.04175 R22 -0.08474 R23 0.01844 R24 0.02356 R25 0.51818 R26 -0.11436 R27 0.25739 R28 0.24824 R29 0.01001 R30 0.00375 A1 0.03181 A2 0.01243 A3 0.00136 A4 -0.08040 A5 0.02304 A6 0.01120 A7 -0.00660 A8 0.01442 A9 -0.03276 A10 0.01198 A11 -0.01911 A12 0.02914 A13 -0.04412 A14 0.00212 A15 0.01877 A16 0.00184 A17 -0.02826 A18 0.04707 A19 -0.00830 A20 -0.06770 A21 -0.04161 A22 0.03183 A23 -0.01712 A24 0.10568 A25 -0.15056 A26 0.05575 A27 0.02243 A28 0.09834 A29 0.03559 A30 -0.05730 A31 0.05026 A32 -0.04028 A33 -0.07339 A34 -0.04731 A35 0.07793 A36 0.03475 A37 0.01361 A38 0.07644 A39 0.07478 A40 -0.00377 A41 -0.01416 A42 0.10108 A43 -0.05038 A44 -0.19898 A45 0.03178 A46 -0.01844 A47 -0.11512 A48 -0.09916 A49 -0.01196 A50 0.22433 A51 0.01908 A52 -0.03624 D1 0.00901 D2 0.02840 D3 0.05201 D4 -0.06218 D5 -0.04278 D6 -0.01918 D7 -0.03895 D8 -0.01956 D9 0.00404 D10 0.04135 D11 0.05351 D12 0.07664 D13 -0.00343 D14 -0.00677 D15 -0.02099 D16 0.03452 D17 0.05986 D18 -0.01435 D19 0.01355 D20 0.03889 D21 -0.03532 D22 -0.01784 D23 0.00750 D24 -0.06671 D25 0.05304 D26 -0.04525 D27 0.06129 D28 -0.03700 D29 0.06612 D30 -0.03217 D31 -0.00709 D32 -0.02022 D33 0.04574 D34 -0.03029 D35 -0.04343 D36 0.02253 D37 0.01064 D38 -0.00250 D39 0.06346 D40 -0.03867 D41 0.01334 D42 0.02015 D43 -0.03434 D44 0.02193 D45 -0.00615 D46 0.03644 D47 0.09271 D48 0.06464 D49 -0.10167 D50 -0.04540 D51 -0.07347 D52 -0.19368 D53 -0.23066 D54 -0.16572 D55 0.07395 D56 0.01963 D57 -0.00985 D58 0.04137 D59 -0.01296 D60 -0.04244 D61 0.03593 D62 -0.01839 D63 -0.04787 D64 0.01132 D65 -0.06455 D66 -0.00863 D67 -0.06024 D68 -0.01015 D69 -0.06976 D70 -0.09014 D71 0.02900 D72 -0.16740 D73 -0.05425 D74 -0.00960 D75 -0.09869 D76 0.08022 D77 0.01814 D78 0.05663 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.55593 -0.56950 0.52441 -0.00616 0.49533 Cosine: 0.849 > 0.670 Length: 0.581 GDIIS step was calculated using 5 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.07929930 RMS(Int)= 0.00369926 Iteration 2 RMS(Cart)= 0.00501931 RMS(Int)= 0.00003978 Iteration 3 RMS(Cart)= 0.00004210 RMS(Int)= 0.00002586 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002586 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89970 -0.00011 -0.00089 -0.00011 -0.00098 2.89871 R2 2.64390 0.00002 0.00428 -0.00462 -0.00034 2.64356 R3 2.68286 0.00118 0.00636 -0.00811 -0.00176 2.68109 R4 2.07925 -0.00017 -0.00213 0.00194 -0.00018 2.07906 R5 2.92616 0.00032 0.00147 -0.00719 -0.00571 2.92045 R6 2.75694 0.00082 -0.00040 0.00710 0.00670 2.76363 R7 2.09606 -0.00043 -0.00037 -0.00241 -0.00278 2.09328 R8 2.92051 0.00051 0.00243 -0.00407 -0.00163 2.91889 R9 2.69593 -0.00038 -0.00273 0.00868 0.00595 2.70188 R10 2.07943 -0.00018 -0.00000 -0.00068 -0.00069 2.07874 R11 2.91669 0.00080 0.00541 -0.00469 0.00071 2.91739 R12 2.67149 -0.00098 0.00533 -0.00980 -0.00447 2.66702 R13 2.07172 -0.00042 0.00013 0.00006 0.00018 2.07190 R14 2.90782 -0.00182 0.00029 -0.00177 -0.00148 2.90633 R15 2.70763 0.00084 -0.00660 0.01384 0.00723 2.71486 R16 2.06702 0.00012 0.00219 -0.00588 -0.00369 2.06333 R17 2.72773 -0.00112 0.00319 -0.01341 -0.01022 2.71751 R18 2.06905 -0.00025 -0.00061 0.00564 0.00503 2.07408 R19 2.05584 0.00043 0.00237 -0.00150 0.00087 2.05671 R20 1.83528 -0.00066 0.00047 -0.00136 -0.00089 1.83440 R21 1.92009 0.00043 -0.00046 0.00165 0.00119 1.92128 R22 1.91880 0.00119 0.00049 0.00082 0.00131 1.92011 R23 1.83444 -0.00018 0.00009 -0.00035 -0.00026 1.83418 R24 1.85086 0.00043 0.00120 -0.00085 0.00035 1.85121 R25 3.06755 -0.00754 -0.00058 -0.01542 -0.01599 3.05156 R26 2.78393 0.00143 0.00113 -0.00223 -0.00110 2.78283 R27 3.06595 -0.00323 0.00415 0.00281 0.00696 3.07291 R28 3.05968 -0.00249 0.00141 0.01529 0.01670 3.07638 R29 1.83632 -0.00004 0.00008 0.00070 0.00078 1.83710 R30 1.83562 0.00053 0.00045 0.00116 0.00161 1.83723 A1 1.88018 -0.00043 0.00334 -0.00643 -0.00310 1.87708 A2 1.94461 -0.00043 -0.00162 0.00356 0.00198 1.94659 A3 1.91185 0.00002 0.00238 -0.00220 0.00019 1.91204 A4 1.87302 0.00124 -0.00229 0.00414 0.00185 1.87487 A5 1.93851 -0.00034 -0.00080 -0.00079 -0.00157 1.93693 A6 1.91540 -0.00006 -0.00109 0.00172 0.00060 1.91600 A7 1.90604 0.00035 0.00103 0.00488 0.00595 1.91199 A8 1.90140 -0.00038 -0.00044 -0.00108 -0.00150 1.89990 A9 1.85302 0.00029 -0.00253 -0.00189 -0.00446 1.84856 A10 1.92752 -0.00036 0.00403 -0.00914 -0.00511 1.92240 A11 1.88503 0.00036 -0.00421 0.00897 0.00476 1.88979 A12 1.98825 -0.00021 0.00185 -0.00109 0.00077 1.98902 A13 1.92672 0.00045 0.00323 -0.00127 0.00199 1.92871 A14 1.93905 -0.00014 -0.00193 0.00260 0.00064 1.93970 A15 1.90999 -0.00014 -0.00318 0.00379 0.00061 1.91060 A16 1.88551 0.00033 0.00607 -0.00226 0.00380 1.88931 A17 1.85567 0.00033 -0.00137 -0.00043 -0.00182 1.85386 A18 1.94508 -0.00079 -0.00260 -0.00268 -0.00527 1.93981 A19 1.95186 0.00016 0.00148 0.00062 0.00214 1.95400 A20 1.89691 0.00076 -0.00521 0.00907 0.00386 1.90076 A21 1.88853 0.00063 -0.00058 0.00047 -0.00012 1.88841 A22 1.95049 -0.00058 0.00143 -0.00532 -0.00391 1.94658 A23 1.88971 0.00031 -0.00179 -0.00177 -0.00356 1.88616 A24 1.88418 -0.00131 0.00479 -0.00316 0.00162 1.88580 A25 1.97898 0.00204 -0.00537 0.00941 0.00403 1.98301 A26 1.94523 -0.00061 0.00078 0.00269 0.00342 1.94865 A27 1.86156 -0.00007 0.00810 -0.00945 -0.00137 1.86019 A28 1.97184 -0.00162 -0.00021 -0.01430 -0.01449 1.95734 A29 1.88256 -0.00036 -0.00373 0.01756 0.01386 1.89642 A30 1.81098 0.00059 0.00138 -0.00641 -0.00497 1.80601 A31 1.95196 -0.00318 -0.01659 0.01574 -0.00087 1.95109 A32 1.90220 0.00011 -0.00897 0.01615 0.00718 1.90939 A33 1.95623 0.00182 0.00437 -0.02516 -0.02080 1.93543 A34 1.91569 0.00221 0.01019 0.00342 0.01371 1.92940 A35 1.84748 -0.00059 -0.00114 0.00723 0.00602 1.85351 A36 1.88875 -0.00025 0.01326 -0.01867 -0.00532 1.88342 A37 1.87812 0.00001 -0.00679 0.01484 0.00805 1.88616 A38 1.94810 -0.00121 -0.00380 -0.00240 -0.00622 1.94188 A39 1.92176 -0.00094 -0.00050 -0.00331 -0.00383 1.91793 A40 1.90761 0.00010 0.00299 -0.00926 -0.00631 1.90130 A41 1.88994 0.00013 0.00135 -0.00431 -0.00296 1.88698 A42 1.84427 -0.00130 0.00819 -0.00131 0.00688 1.85116 A43 2.00057 0.00092 0.00226 0.00296 0.00522 2.00579 A44 2.17171 -0.00081 -0.03600 -0.01299 -0.04899 2.12272 A45 1.95324 -0.00007 0.00519 0.00564 0.01085 1.96409 A46 1.87579 -0.00046 -0.01156 -0.00601 -0.01754 1.85825 A47 1.81427 0.00009 -0.00066 -0.00669 -0.00734 1.80693 A48 2.01196 0.00157 0.00321 -0.00223 0.00101 2.01297 A49 2.06771 0.00083 -0.00098 -0.00043 -0.00142 2.06629 A50 1.71450 -0.00235 0.00296 0.00877 0.01169 1.72619 A51 1.90653 -0.00020 -0.01204 0.01044 -0.00160 1.90493 A52 1.92717 0.00027 -0.00730 -0.00381 -0.01111 1.91606 D1 -3.05382 -0.00028 0.00343 0.00266 0.00608 -3.04774 D2 -0.94722 -0.00074 0.00872 -0.00619 0.00253 -0.94469 D3 1.20094 -0.00103 0.00918 -0.00923 -0.00005 1.20089 D4 -1.00385 0.00072 0.00178 0.00578 0.00755 -0.99630 D5 1.10275 0.00026 0.00707 -0.00307 0.00400 1.10675 D6 -3.03227 -0.00003 0.00753 -0.00611 0.00142 -3.03085 D7 1.11882 0.00037 0.00094 0.00880 0.00975 1.12857 D8 -3.05776 -0.00008 0.00623 -0.00005 0.00619 -3.05157 D9 -0.90960 -0.00037 0.00669 -0.00310 0.00362 -0.90598 D10 -3.13485 -0.00041 -0.10473 0.19358 0.08887 -3.04598 D11 1.05252 -0.00035 -0.10337 0.19059 0.08720 1.13972 D12 -1.04109 -0.00085 -0.10015 0.18638 0.08623 -0.95486 D13 1.05865 -0.00020 0.00312 -0.01888 -0.01574 1.04292 D14 3.11295 -0.00020 0.00489 -0.02216 -0.01726 3.09569 D15 -1.06196 0.00011 0.00191 -0.01963 -0.01770 -1.07966 D16 0.91959 -0.00018 -0.00555 0.00272 -0.00282 0.91677 D17 -1.17183 -0.00080 -0.01403 0.00470 -0.00933 -1.18116 D18 2.95616 0.00040 -0.00722 0.00371 -0.00351 2.95265 D19 -1.17098 0.00029 -0.00816 0.00659 -0.00155 -1.17253 D20 3.02079 -0.00033 -0.01664 0.00858 -0.00806 3.01273 D21 0.86559 0.00087 -0.00983 0.00758 -0.00224 0.86335 D22 2.92749 0.00053 -0.01026 0.00785 -0.00239 2.92511 D23 0.83608 -0.00009 -0.01874 0.00983 -0.00890 0.82718 D24 -1.31912 0.00112 -0.01193 0.00883 -0.00308 -1.32220 D25 3.04349 -0.00090 -0.02056 -0.05197 -0.07254 2.97095 D26 0.92156 0.00044 -0.02150 -0.03632 -0.05786 0.86370 D27 -1.14633 -0.00093 -0.01710 -0.05222 -0.06929 -1.21562 D28 3.01493 0.00041 -0.01804 -0.03658 -0.05461 2.96032 D29 0.97851 -0.00087 -0.01823 -0.04816 -0.06638 0.91213 D30 -1.14342 0.00046 -0.01917 -0.03251 -0.05169 -1.19511 D31 -0.87208 0.00030 0.01043 -0.00478 0.00565 -0.86643 D32 1.28946 0.00022 0.00955 -0.00469 0.00487 1.29433 D33 -2.95190 -0.00058 0.01210 -0.00327 0.00883 -2.94307 D34 1.25133 0.00061 0.01391 -0.00380 0.01011 1.26145 D35 -2.87031 0.00053 0.01304 -0.00372 0.00933 -2.86098 D36 -0.82849 -0.00027 0.01559 -0.00230 0.01329 -0.81520 D37 -2.94210 0.00004 0.01328 -0.00837 0.00492 -2.93719 D38 -0.78056 -0.00005 0.01241 -0.00828 0.00414 -0.77643 D39 1.26126 -0.00085 0.01496 -0.00686 0.00810 1.26936 D40 -0.97367 0.00016 0.01963 -0.03879 -0.01915 -0.99282 D41 -3.08944 -0.00053 0.01288 -0.03735 -0.02449 -3.11393 D42 1.16132 -0.00068 0.01235 -0.03397 -0.02162 1.13970 D43 -1.37023 0.00034 -0.00386 0.00585 0.00199 -1.36824 D44 0.87817 -0.00069 -0.00808 -0.00357 -0.01165 0.86652 D45 2.84350 -0.00034 -0.00159 -0.01503 -0.01660 2.82690 D46 2.78183 -0.00034 0.00080 -0.00252 -0.00173 2.78011 D47 -1.25295 -0.00138 -0.00342 -0.01194 -0.01536 -1.26831 D48 0.71238 -0.00103 0.00307 -0.02340 -0.02031 0.69207 D49 0.70889 0.00142 -0.00482 0.00567 0.00084 0.70973 D50 2.95729 0.00038 -0.00904 -0.00375 -0.01280 2.94449 D51 -1.36057 0.00073 -0.00255 -0.01520 -0.01774 -1.37831 D52 -1.14479 0.00302 -0.05696 0.10817 0.05121 -1.09358 D53 1.01756 0.00338 -0.05780 0.11179 0.05401 1.07158 D54 3.09379 0.00259 -0.05607 0.10446 0.04837 -3.14102 D55 -3.12817 -0.00192 -0.05160 0.01560 -0.03593 3.11909 D56 -1.00689 -0.00114 -0.05532 0.04114 -0.01419 -1.02108 D57 1.08335 -0.00024 -0.04176 0.01273 -0.02906 1.05429 D58 0.92032 -0.00143 -0.04771 0.01619 -0.03151 0.88881 D59 3.04159 -0.00064 -0.05143 0.04173 -0.00977 3.03183 D60 -1.15135 0.00026 -0.03787 0.01332 -0.02463 -1.17599 D61 -1.07087 -0.00104 -0.04704 0.02104 -0.02591 -1.09678 D62 1.05041 -0.00026 -0.05077 0.04658 -0.00417 1.04624 D63 3.14065 0.00064 -0.03721 0.01817 -0.01904 3.12161 D64 -0.98162 0.00024 0.00087 0.01445 0.01533 -0.96628 D65 1.27057 0.00115 -0.00600 0.01760 0.01156 1.28213 D66 -2.97857 0.00029 -0.00967 0.02773 0.01810 -2.96047 D67 1.36569 -0.00066 0.10230 -0.16172 -0.05934 1.30635 D68 -0.74779 -0.00020 0.11755 -0.19488 -0.07744 -0.82523 D69 -2.78237 -0.00068 0.09714 -0.17861 -0.08144 -2.86381 D70 2.60602 0.00260 -0.02406 0.12284 0.09877 2.70479 D71 0.38024 0.00097 -0.02325 0.12623 0.10303 0.48327 D72 -1.42562 0.00366 -0.02243 0.12114 0.09867 -1.32694 D73 1.66884 0.00192 -0.00646 0.00597 -0.00048 1.66837 D74 -0.52231 0.00125 -0.00644 0.00497 -0.00145 -0.52376 D75 -2.73788 0.00103 -0.00904 0.00055 -0.00852 -2.74640 D76 -0.75142 0.00010 -0.11047 0.29687 0.18638 -0.56504 D77 1.42849 0.00065 -0.10480 0.29847 0.19367 1.62217 D78 -2.67828 0.00131 -0.09899 0.30208 0.20311 -2.47517 Item Value Threshold Converged? Maximum Force 0.007537 0.002500 NO RMS Force 0.001182 0.001667 YES Maximum Displacement 0.713524 0.010000 NO RMS Displacement 0.080645 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533932 0.000000 3 C 2.515511 1.545437 0.000000 4 C 2.897761 2.539036 1.544609 0.000000 5 C 2.407229 2.924726 2.559756 1.543819 0.000000 6 C 3.078282 3.802784 3.274089 2.578993 1.537964 7 O 1.398914 2.367257 3.725975 4.153868 3.594669 8 N 2.437576 1.462450 2.466564 3.024350 3.524607 9 O 3.005053 2.454825 1.429773 2.411063 3.051693 10 O 3.609003 3.048160 2.406308 1.411328 2.444278 11 O 1.418774 2.441991 2.896167 2.466538 1.436643 12 O 3.577000 4.705993 4.524191 3.846821 2.464797 13 P 4.838313 5.964046 5.744886 4.737342 3.325392 14 O 5.892583 7.153451 7.034416 6.144817 4.707976 15 O 5.619314 6.433354 5.841975 4.607144 3.550016 16 O 4.584449 5.680303 5.674890 4.544256 3.131657 17 H 1.100192 2.166319 2.785009 3.284197 2.690739 18 H 2.124103 1.107716 2.165449 3.477908 3.876259 19 H 3.463008 2.175237 1.100022 2.131892 3.468138 20 H 3.831773 3.468928 2.155388 1.096405 2.153012 21 H 3.272607 3.806026 3.452179 2.130170 1.091866 22 H 4.068881 4.560474 3.704445 2.810357 2.165950 23 H 2.879046 3.506289 3.000554 2.844134 2.178003 24 H 1.934332 3.217791 4.436918 4.693949 3.838013 25 H 3.336197 2.061747 2.762666 3.514432 4.319198 26 H 2.554595 2.045050 3.350002 3.861170 4.053523 27 H 3.302364 2.591267 1.961974 3.258173 3.894573 28 H 3.176894 2.652111 2.553970 1.927853 2.590756 29 H 6.317944 7.131233 6.459244 5.306134 4.321570 30 H 3.870778 5.069377 5.300661 4.350791 2.888001 6 7 8 9 10 6 C 0.000000 7 O 4.304004 0.000000 8 N 4.767307 2.725446 0.000000 9 O 3.052907 4.286864 3.724605 0.000000 10 O 3.787013 4.583497 2.822339 3.620966 0.000000 11 O 2.468849 2.271210 2.899895 3.544901 3.029776 12 O 1.438043 4.482699 5.602342 4.307738 4.887991 13 P 2.666598 5.596154 6.615618 5.709479 5.499002 14 O 3.869291 6.486468 7.871801 6.850812 6.954331 15 O 2.925314 6.599939 7.036826 5.805331 5.286191 16 O 3.260282 5.127601 5.981681 6.032845 4.920332 17 H 2.766883 2.066253 3.389375 2.709418 4.299656 18 H 4.492496 2.644174 2.163718 2.605002 4.066604 19 H 4.262457 4.519341 2.635473 2.094969 2.493629 20 H 2.663472 5.156506 4.046857 2.537733 2.037838 21 H 2.152179 4.258917 4.091394 4.063906 2.517142 22 H 1.097556 5.346017 5.471740 3.388041 3.969782 23 H 1.088366 4.140778 4.720052 2.381186 4.201469 24 H 4.333470 0.970721 3.643263 4.837468 5.206571 25 H 5.532325 3.611226 1.016700 4.017988 3.158344 26 H 5.268261 2.283817 1.016078 4.483868 3.654782 27 H 3.886775 4.401856 3.896932 0.970607 4.337579 28 H 4.075469 3.917222 2.079805 3.901263 0.979616 29 H 3.436023 7.332027 7.843136 6.238725 6.086238 30 H 3.212454 4.251389 5.339137 5.729404 4.723675 11 12 13 14 15 11 O 0.000000 12 O 2.853656 0.000000 13 P 3.782165 1.614814 0.000000 14 O 4.981194 2.568827 1.472611 0.000000 15 O 4.495579 2.596301 1.626114 2.619573 0.000000 16 O 3.283035 2.547131 1.627952 2.664306 2.472634 17 H 2.068756 3.189788 4.663801 5.574497 5.500591 18 H 3.351577 5.348613 6.739433 7.826710 7.282052 19 H 3.839479 5.566552 6.711359 8.044271 6.655576 20 H 3.380257 4.041214 4.839125 6.231081 4.378037 21 H 1.996811 2.730123 3.018483 4.472451 3.050770 22 H 3.399207 2.092959 2.856251 4.051832 2.496806 23 H 2.802351 2.031186 3.527990 4.523437 3.892991 24 H 2.480905 4.194816 5.222537 5.938335 6.413717 25 H 3.868626 6.485125 7.521599 8.809426 7.827314 26 H 3.096667 5.889861 6.864689 8.025837 7.477205 27 H 4.146221 5.028439 6.510212 7.576085 6.710500 28 H 2.671884 5.014122 5.659231 7.070845 5.700707 29 H 5.298846 3.048232 2.150856 2.670001 0.972151 30 H 2.627427 2.515333 2.160268 3.114088 3.256775 16 17 18 19 20 16 O 0.000000 17 H 4.777759 0.000000 18 H 6.591501 2.390151 0.000000 19 H 6.565897 3.818255 2.598148 0.000000 20 H 4.892137 4.001013 4.273358 2.522297 0.000000 21 H 2.475124 3.673426 4.831880 4.209649 2.565990 22 H 3.628764 3.778196 5.261732 4.535973 2.456283 23 H 4.221873 2.249030 3.956037 4.019267 2.940314 24 H 4.796990 2.279448 3.485166 5.324926 5.640964 25 H 6.912551 4.181152 2.439548 2.518002 4.411031 26 H 6.121706 3.560362 2.515242 3.617871 4.927402 27 H 6.840172 2.934291 2.316791 2.375395 3.456699 28 H 4.901083 4.054288 3.703453 2.719090 2.832734 29 H 3.314055 6.064393 7.910626 7.270295 4.947700 30 H 0.972220 4.141373 5.943731 6.225364 4.895107 21 22 23 24 25 21 H 0.000000 22 H 2.477867 0.000000 23 H 3.063448 1.767472 0.000000 24 H 4.414756 5.419344 4.223031 0.000000 25 H 4.880542 6.139277 5.417358 4.562005 0.000000 26 H 4.562849 6.087867 5.225313 3.181781 1.654263 27 H 4.938093 4.290876 3.078754 5.000376 4.056257 28 H 2.702821 4.484067 4.446303 4.582953 2.544937 29 H 3.945588 2.858427 4.257755 7.111513 8.614811 30 H 2.438912 3.845857 4.037556 3.878494 6.311975 26 27 28 29 30 26 H 0.000000 27 H 4.580400 0.000000 28 H 2.791820 4.501298 0.000000 29 H 8.307768 7.118691 6.557588 0.000000 30 H 5.366502 6.457432 4.532954 4.089425 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624241 1.259604 -0.508128 2 6 0 -2.887548 0.404936 -0.345203 3 6 0 -2.522418 -1.090001 -0.487399 4 6 0 -1.363859 -1.457099 0.465908 5 6 0 -0.183717 -0.468861 0.347473 6 6 0 0.706247 -0.716439 -0.882162 7 8 0 -1.977711 2.588293 -0.250052 8 7 0 -3.463397 0.659423 0.974795 9 8 0 -2.117007 -1.396853 -1.823713 10 8 0 -1.859285 -1.516404 1.786090 11 8 0 -0.624799 0.895850 0.430871 12 8 0 1.773941 0.242855 -0.970198 13 15 0 3.061711 0.167959 0.001225 14 8 0 4.250456 0.807691 -0.587172 15 8 0 3.242511 -1.396221 0.407304 16 8 0 2.501151 0.733711 1.421057 17 1 0 -1.233156 1.147490 -1.530335 18 1 0 -3.552221 0.681794 -1.186983 19 1 0 -3.379686 -1.707537 -0.181151 20 1 0 -1.000191 -2.455164 0.194402 21 1 0 0.420956 -0.596309 1.247639 22 1 0 1.107789 -1.737116 -0.842013 23 1 0 0.133146 -0.618141 -1.802180 24 1 0 -1.205714 3.146727 -0.435719 25 1 0 -4.384264 0.237608 1.062861 26 1 0 -3.543007 1.660408 1.130057 27 1 0 -2.836422 -1.142067 -2.423383 28 1 0 -2.175649 -0.613749 1.997696 29 1 0 3.889911 -1.807840 -0.189789 30 1 0 1.815794 1.404328 1.260526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8845609 0.2789762 0.2604640 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1479.8539884593 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.99291441 A.U. after 12 cycles Convg = 0.5147D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014226077 RMS 0.001731067 Step number 34 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.58D-01 RLast= 4.80D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -22.62628 0.00180 0.00280 0.00464 0.00524 Eigenvalues --- 0.00908 0.01009 0.01336 0.01408 0.02386 Eigenvalues --- 0.03306 0.03461 0.04055 0.04228 0.04554 Eigenvalues --- 0.04798 0.04980 0.05266 0.05371 0.05467 Eigenvalues --- 0.05590 0.05853 0.05901 0.06386 0.06471 Eigenvalues --- 0.06969 0.07356 0.07462 0.07986 0.09286 Eigenvalues --- 0.09749 0.10958 0.11141 0.12578 0.14093 Eigenvalues --- 0.14257 0.14610 0.14920 0.15182 0.15961 Eigenvalues --- 0.16007 0.16053 0.16196 0.16716 0.17123 Eigenvalues --- 0.17246 0.17902 0.18537 0.19309 0.21395 Eigenvalues --- 0.22449 0.22797 0.25145 0.25604 0.26507 Eigenvalues --- 0.26894 0.28192 0.28750 0.30135 0.34010 Eigenvalues --- 0.34389 0.34401 0.34448 0.34530 0.34724 Eigenvalues --- 0.35182 0.37144 0.37539 0.37776 0.40771 Eigenvalues --- 0.41362 0.43956 0.44024 0.44822 0.46309 Eigenvalues --- 0.51222 0.51573 0.52083 0.56538 0.69383 Eigenvalues --- 0.77341 0.91284 0.99233 1.036241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.626280 Eigenvector: 1 R1 0.00691 R2 -0.00695 R3 -0.05032 R4 0.00353 R5 -0.02130 R6 -0.07207 R7 0.03096 R8 -0.02613 R9 0.01188 R10 0.01719 R11 -0.02628 R12 0.09963 R13 0.03159 R14 0.08815 R15 -0.08103 R16 0.02362 R17 0.06779 R18 -0.00374 R19 0.02011 R20 0.04841 R21 -0.04170 R22 -0.08471 R23 0.01843 R24 0.02364 R25 0.51731 R26 -0.11430 R27 0.25751 R28 0.24875 R29 0.01002 R30 0.00370 A1 0.03170 A2 0.01273 A3 0.00139 A4 -0.08046 A5 0.02315 A6 0.01102 A7 -0.00630 A8 0.01434 A9 -0.03263 A10 0.01177 A11 -0.01894 A12 0.02912 A13 -0.04437 A14 0.00248 A15 0.01878 A16 0.00210 A17 -0.02817 A18 0.04698 A19 -0.00791 A20 -0.06793 A21 -0.04163 A22 0.03188 A23 -0.01721 A24 0.10604 A25 -0.15016 A26 0.05552 A27 0.02337 A28 0.09767 A29 0.03629 A30 -0.05734 A31 0.05010 A32 -0.04024 A33 -0.07358 A34 -0.04714 A35 0.07887 A36 0.03377 A37 0.01365 A38 0.07704 A39 0.07553 A40 -0.00248 A41 -0.01418 A42 0.10127 A43 -0.05042 A44 -0.20069 A45 0.03211 A46 -0.01873 A47 -0.11462 A48 -0.09945 A49 -0.01196 A50 0.22455 A51 0.01907 A52 -0.03629 D1 0.00898 D2 0.02833 D3 0.05191 D4 -0.06214 D5 -0.04279 D6 -0.01921 D7 -0.03886 D8 -0.01951 D9 0.00407 D10 0.04163 D11 0.05334 D12 0.07659 D13 -0.00330 D14 -0.00676 D15 -0.02106 D16 0.03459 D17 0.05983 D18 -0.01437 D19 0.01360 D20 0.03884 D21 -0.03536 D22 -0.01783 D23 0.00741 D24 -0.06679 D25 0.05259 D26 -0.04499 D27 0.06094 D28 -0.03664 D29 0.06574 D30 -0.03185 D31 -0.00718 D32 -0.02044 D33 0.04556 D34 -0.03033 D35 -0.04359 D36 0.02241 D37 0.01064 D38 -0.00262 D39 0.06338 D40 -0.03870 D41 0.01342 D42 0.01999 D43 -0.03437 D44 0.02152 D45 -0.00634 D46 0.03632 D47 0.09221 D48 0.06435 D49 -0.10147 D50 -0.04558 D51 -0.07345 D52 -0.19372 D53 -0.23017 D54 -0.16602 D55 0.07448 D56 0.02015 D57 -0.00867 D58 0.04092 D59 -0.01341 D60 -0.04223 D61 0.03527 D62 -0.01905 D63 -0.04787 D64 0.01159 D65 -0.06506 D66 -0.00896 D67 -0.05987 D68 -0.00972 D69 -0.07019 D70 -0.08981 D71 0.02963 D72 -0.16768 D73 -0.05249 D74 -0.00985 D75 -0.10007 D76 0.07918 D77 0.01811 D78 0.05807 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.99883 1.26489 -1.47884 0.64932 -0.43419 Cosine: 0.955 > 0.670 Length: 0.866 GDIIS step was calculated using 5 of the last 8 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.15038286 RMS(Int)= 0.00898586 Iteration 2 RMS(Cart)= 0.01439915 RMS(Int)= 0.00024494 Iteration 3 RMS(Cart)= 0.00025523 RMS(Int)= 0.00008605 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00008605 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89871 0.00028 0.00078 0.00192 0.00266 2.90137 R2 2.64356 0.00005 0.00302 -0.00326 -0.00025 2.64332 R3 2.68109 0.00174 0.00068 -0.00455 -0.00386 2.67724 R4 2.07906 -0.00026 -0.00089 0.00097 0.00009 2.07915 R5 2.92045 0.00126 0.00041 -0.00209 -0.00175 2.91870 R6 2.76363 0.00013 0.00281 0.00435 0.00716 2.77079 R7 2.09328 -0.00003 -0.00046 -0.00111 -0.00157 2.09171 R8 2.91889 0.00069 -0.00043 -0.00174 -0.00218 2.91671 R9 2.70188 -0.00181 0.00047 0.00474 0.00521 2.70709 R10 2.07874 -0.00003 -0.00012 -0.00024 -0.00036 2.07838 R11 2.91739 0.00039 -0.00039 -0.00301 -0.00334 2.91405 R12 2.66702 -0.00018 0.00131 -0.00477 -0.00346 2.66356 R13 2.07190 -0.00044 0.00007 0.00047 0.00054 2.07244 R14 2.90633 -0.00038 -0.00319 -0.00239 -0.00559 2.90074 R15 2.71486 0.00040 0.00273 0.00529 0.00808 2.72295 R16 2.06333 0.00045 -0.00102 -0.00264 -0.00365 2.05967 R17 2.71751 0.00463 -0.00146 -0.00798 -0.00944 2.70807 R18 2.07408 -0.00232 0.00194 0.00273 0.00467 2.07875 R19 2.05671 0.00059 0.00021 0.00234 0.00255 2.05926 R20 1.83440 -0.00044 -0.00068 -0.00106 -0.00175 1.83265 R21 1.92128 0.00010 0.00089 0.00091 0.00180 1.92308 R22 1.92011 0.00101 0.00143 0.00112 0.00255 1.92266 R23 1.83418 -0.00008 -0.00007 -0.00025 -0.00033 1.83385 R24 1.85121 0.00069 0.00110 -0.00001 0.00108 1.85229 R25 3.05156 0.00156 -0.00946 -0.01053 -0.01999 3.03156 R26 2.78283 0.00099 0.00118 -0.00104 0.00014 2.78297 R27 3.07291 -0.00433 0.00257 -0.00213 0.00044 3.07335 R28 3.07638 -0.00760 0.00265 0.00560 0.00826 3.08464 R29 1.83710 -0.00024 0.00036 0.00068 0.00105 1.83815 R30 1.83723 0.00148 0.00069 0.00237 0.00306 1.84029 A1 1.87708 0.00001 0.00043 -0.00220 -0.00171 1.87537 A2 1.94659 -0.00062 0.00291 -0.00131 0.00138 1.94797 A3 1.91204 -0.00000 -0.00132 -0.00144 -0.00273 1.90931 A4 1.87487 0.00104 0.00047 0.00383 0.00438 1.87926 A5 1.93693 -0.00035 -0.00277 -0.00005 -0.00286 1.93407 A6 1.91600 -0.00006 0.00029 0.00119 0.00154 1.91754 A7 1.91199 0.00002 0.00338 0.00837 0.01157 1.92356 A8 1.89990 -0.00007 0.00206 -0.00099 0.00114 1.90105 A9 1.84856 0.00038 -0.00323 -0.00129 -0.00444 1.84412 A10 1.92240 -0.00024 0.00122 -0.00759 -0.00634 1.91607 A11 1.88979 0.00036 -0.00277 0.00204 -0.00067 1.88913 A12 1.98902 -0.00042 -0.00064 0.00023 -0.00047 1.98855 A13 1.92871 0.00047 0.00512 0.00471 0.00963 1.93834 A14 1.93970 -0.00012 -0.00116 0.00038 -0.00079 1.93891 A15 1.91060 -0.00024 -0.00301 -0.00045 -0.00344 1.90716 A16 1.88931 0.00002 0.00066 -0.00222 -0.00154 1.88777 A17 1.85386 0.00031 0.00139 0.00029 0.00177 1.85562 A18 1.93981 -0.00041 -0.00270 -0.00266 -0.00540 1.93441 A19 1.95400 -0.00003 0.00072 0.00211 0.00267 1.95667 A20 1.90076 0.00025 0.00208 0.00407 0.00621 1.90698 A21 1.88841 0.00073 -0.00119 -0.00027 -0.00143 1.88698 A22 1.94658 0.00012 -0.00031 -0.00084 -0.00116 1.94542 A23 1.88616 0.00030 -0.00243 -0.00283 -0.00521 1.88094 A24 1.88580 -0.00142 0.00109 -0.00247 -0.00142 1.88439 A25 1.98301 0.00110 0.00556 0.00326 0.00868 1.99169 A26 1.94865 -0.00026 -0.00275 -0.00003 -0.00280 1.94584 A27 1.86019 0.00012 0.00360 -0.00276 0.00065 1.86085 A28 1.95734 -0.00076 -0.00521 -0.00970 -0.01482 1.94252 A29 1.89642 -0.00040 -0.00054 0.01434 0.01368 1.91010 A30 1.80601 0.00013 -0.00055 -0.00480 -0.00527 1.80074 A31 1.95109 0.00113 0.00207 0.01077 0.01255 1.96365 A32 1.90939 -0.00159 0.00282 0.00660 0.00910 1.91849 A33 1.93543 0.00286 -0.00208 -0.01317 -0.01520 1.92023 A34 1.92940 0.00107 0.00574 0.00653 0.01183 1.94123 A35 1.85351 -0.00365 -0.00752 -0.00041 -0.00791 1.84560 A36 1.88342 0.00016 -0.00099 -0.01142 -0.01228 1.87114 A37 1.88616 -0.00035 -0.00156 0.01111 0.00954 1.89570 A38 1.94188 -0.00064 -0.00522 -0.00170 -0.00704 1.93484 A39 1.91793 -0.00106 -0.00324 -0.00411 -0.00747 1.91045 A40 1.90130 0.00001 -0.00325 -0.00777 -0.01127 1.89003 A41 1.88698 0.00036 0.00062 -0.00289 -0.00227 1.88471 A42 1.85116 -0.00277 0.00690 -0.00268 0.00422 1.85538 A43 2.00579 0.00093 0.00289 -0.00125 0.00157 2.00736 A44 2.12272 0.01423 -0.01310 -0.00338 -0.01648 2.10624 A45 1.96409 -0.00167 0.01060 0.00231 0.01288 1.97697 A46 1.85825 0.00349 -0.00910 -0.00613 -0.01517 1.84308 A47 1.80693 0.00065 -0.00241 -0.00472 -0.00701 1.79993 A48 2.01297 0.00010 -0.00493 -0.00154 -0.00643 2.00654 A49 2.06629 0.00026 -0.00361 -0.00148 -0.00508 2.06121 A50 1.72619 -0.00244 0.00823 0.01141 0.01962 1.74582 A51 1.90493 -0.00006 -0.00984 0.01348 0.00363 1.90856 A52 1.91606 0.00057 -0.00370 0.00309 -0.00061 1.91545 D1 -3.04774 -0.00020 0.01287 0.00873 0.02160 -3.02614 D2 -0.94469 -0.00052 0.01767 0.00391 0.02160 -0.92309 D3 1.20089 -0.00083 0.01615 0.00287 0.01905 1.21995 D4 -0.99630 0.00072 0.01535 0.01130 0.02666 -0.96964 D5 1.10675 0.00040 0.02015 0.00648 0.02666 1.13340 D6 -3.03085 0.00008 0.01863 0.00544 0.02411 -3.00674 D7 1.12857 0.00023 0.01674 0.01094 0.02764 1.15621 D8 -3.05157 -0.00010 0.02154 0.00613 0.02764 -3.02393 D9 -0.90598 -0.00041 0.02002 0.00508 0.02509 -0.88089 D10 -3.04598 -0.00074 -0.03041 0.15252 0.12202 -2.92396 D11 1.13972 -0.00058 -0.03435 0.15318 0.11891 1.25864 D12 -0.95486 -0.00095 -0.03340 0.14937 0.11598 -0.83888 D13 1.04292 -0.00011 -0.00517 0.00098 -0.00423 1.03868 D14 3.09569 0.00018 -0.00274 -0.00008 -0.00284 3.09284 D15 -1.07966 0.00035 -0.00563 0.00287 -0.00275 -1.08241 D16 0.91677 0.00004 -0.01310 -0.01904 -0.03222 0.88455 D17 -1.18116 -0.00023 -0.01654 -0.01963 -0.03620 -1.21736 D18 2.95265 0.00054 -0.01022 -0.01621 -0.02649 2.92616 D19 -1.17253 0.00025 -0.01853 -0.01837 -0.03691 -1.20944 D20 3.01273 -0.00001 -0.02197 -0.01895 -0.04089 2.97183 D21 0.86335 0.00076 -0.01565 -0.01553 -0.03119 0.83216 D22 2.92511 0.00070 -0.01664 -0.01501 -0.03170 2.89341 D23 0.82718 0.00044 -0.02008 -0.01560 -0.03568 0.79150 D24 -1.32220 0.00120 -0.01376 -0.01218 -0.02597 -1.34817 D25 2.97095 -0.00045 -0.05328 -0.04032 -0.09343 2.87752 D26 0.86370 0.00066 -0.04335 -0.02671 -0.07003 0.79367 D27 -1.21562 -0.00062 -0.04707 -0.03529 -0.08239 -1.29802 D28 2.96032 0.00049 -0.03715 -0.02168 -0.05900 2.90132 D29 0.91213 -0.00063 -0.05023 -0.03817 -0.08833 0.82380 D30 -1.19511 0.00048 -0.04030 -0.02456 -0.06493 -1.26004 D31 -0.86643 0.00014 0.00409 0.01545 0.01956 -0.84686 D32 1.29433 0.00046 0.00565 0.01872 0.02440 1.31873 D33 -2.94307 -0.00068 0.00743 0.01785 0.02531 -2.91776 D34 1.26145 0.00030 0.00620 0.01741 0.02361 1.28505 D35 -2.86098 0.00062 0.00776 0.02068 0.02845 -2.83253 D36 -0.81520 -0.00052 0.00954 0.01981 0.02936 -0.78584 D37 -2.93719 -0.00000 0.00414 0.01330 0.01743 -2.91976 D38 -0.77643 0.00031 0.00570 0.01656 0.02227 -0.75416 D39 1.26936 -0.00083 0.00748 0.01570 0.02318 1.29254 D40 -0.99282 0.00009 0.02930 -0.02309 0.00611 -0.98671 D41 -3.11393 -0.00043 0.02327 -0.02771 -0.00434 -3.11828 D42 1.13970 -0.00059 0.02269 -0.02526 -0.00257 1.13713 D43 -1.36824 -0.00013 0.00691 0.00920 0.01613 -1.35211 D44 0.86652 -0.00047 0.00203 -0.00146 0.00056 0.86708 D45 2.82690 -0.00037 0.00199 -0.00867 -0.00665 2.82025 D46 2.78011 -0.00052 0.00392 0.00302 0.00696 2.78707 D47 -1.26831 -0.00086 -0.00097 -0.00765 -0.00861 -1.27692 D48 0.69207 -0.00077 -0.00101 -0.01485 -0.01582 0.67625 D49 0.70973 0.00095 0.00431 0.00831 0.01261 0.72234 D50 2.94449 0.00061 -0.00058 -0.00235 -0.00295 2.94154 D51 -1.37831 0.00070 -0.00062 -0.00955 -0.01017 -1.38848 D52 -1.09358 0.00274 -0.00977 0.02558 0.01587 -1.07771 D53 1.07158 0.00297 -0.00760 0.03057 0.02291 1.09449 D54 -3.14102 0.00252 -0.01007 0.02506 0.01498 -3.12604 D55 3.11909 -0.00260 -0.01402 -0.12474 -0.13893 2.98016 D56 -1.02108 -0.00160 -0.00381 -0.10452 -0.10830 -1.12938 D57 1.05429 -0.00064 -0.00438 -0.12252 -0.12700 0.92729 D58 0.88881 -0.00252 -0.01041 -0.11905 -0.12956 0.75925 D59 3.03183 -0.00151 -0.00020 -0.09883 -0.09893 2.93289 D60 -1.17599 -0.00056 -0.00077 -0.11683 -0.11764 -1.29363 D61 -1.09678 -0.00203 -0.00662 -0.11643 -0.12303 -1.21981 D62 1.04624 -0.00102 0.00359 -0.09621 -0.09240 0.95384 D63 3.12161 -0.00007 0.00302 -0.11421 -0.11111 3.01050 D64 -0.96628 0.00002 -0.00307 -0.00909 -0.01215 -0.97844 D65 1.28213 0.00067 -0.00221 -0.01278 -0.01494 1.26718 D66 -2.96047 -0.00008 -0.00570 -0.00326 -0.00884 -2.96930 D67 1.30635 -0.00252 -0.08905 -0.04970 -0.13862 1.16773 D68 -0.82523 -0.00203 -0.09772 -0.07024 -0.16812 -0.99335 D69 -2.86381 -0.00071 -0.09528 -0.05983 -0.15509 -3.01889 D70 2.70479 0.00158 0.00204 0.10422 0.10621 2.81100 D71 0.48327 -0.00001 0.00770 0.10918 0.11701 0.60028 D72 -1.32694 0.00130 0.00262 0.10041 0.10296 -1.22398 D73 1.66837 0.00141 0.04690 0.03851 0.08558 1.75394 D74 -0.52376 0.00075 0.04374 0.04143 0.08512 -0.43865 D75 -2.74640 0.00212 0.04512 0.03596 0.08098 -2.66542 D76 -0.56504 0.00216 0.03335 0.17800 0.21131 -0.35373 D77 1.62217 0.00066 0.04295 0.17613 0.21908 1.84125 D78 -2.47517 -0.00094 0.04097 0.18214 0.22315 -2.25202 Item Value Threshold Converged? Maximum Force 0.014226 0.002500 NO RMS Force 0.001731 0.001667 NO Maximum Displacement 0.861115 0.010000 NO RMS Displacement 0.155222 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535338 0.000000 3 C 2.526135 1.544510 0.000000 4 C 2.904352 2.545774 1.543457 0.000000 5 C 2.410335 2.926928 2.559641 1.542049 0.000000 6 C 3.056603 3.780503 3.271334 2.582324 1.535007 7 O 1.398784 2.366841 3.730433 4.157567 3.600483 8 N 2.442773 1.466238 2.463390 3.051069 3.553626 9 O 3.039692 2.455618 1.432529 2.410961 3.066635 10 O 3.623254 3.076106 2.409202 1.409496 2.440343 11 O 1.416732 2.442663 2.896212 2.466184 1.440922 12 O 3.437474 4.586702 4.458864 3.843919 2.468622 13 P 4.540253 5.740579 5.642959 4.705098 3.231215 14 O 5.574985 6.910289 6.936435 6.120304 4.630236 15 O 5.427673 6.335986 5.865214 4.655279 3.471964 16 O 4.114817 5.284398 5.416366 4.392842 2.935898 17 H 1.100239 2.165578 2.809262 3.298209 2.695805 18 H 2.121302 1.106887 2.163527 3.477965 3.867674 19 H 3.466978 2.171745 1.099831 2.132107 3.466434 20 H 3.834722 3.470537 2.153520 1.096689 2.147770 21 H 3.270445 3.809197 3.449246 2.127733 1.089932 22 H 4.079710 4.599096 3.779762 2.873620 2.171861 23 H 2.899242 3.468681 2.940614 2.782456 2.165428 24 H 1.939889 3.212836 4.448708 4.734213 3.894278 25 H 3.330563 2.061073 2.792953 3.597524 4.383448 26 H 2.525835 2.044267 3.340683 3.857698 4.039709 27 H 3.337190 2.587756 1.962753 3.256975 3.907544 28 H 3.200097 2.685125 2.554088 1.929567 2.600838 29 H 6.207688 7.131890 6.599927 5.445830 4.315861 30 H 3.232980 4.463566 4.792910 3.960755 2.510769 6 7 8 9 10 6 C 0.000000 7 O 4.286200 0.000000 8 N 4.773053 2.716118 0.000000 9 O 3.067165 4.318728 3.722847 0.000000 10 O 3.786783 4.595240 2.878070 3.619482 0.000000 11 O 2.457493 2.273100 2.919760 3.569939 3.030681 12 O 1.433048 4.340646 5.535020 4.247067 4.901096 13 P 2.640672 5.231762 6.417266 5.656806 5.460030 14 O 3.874776 6.067452 7.638559 6.817095 6.911249 15 O 2.911162 6.339294 6.951741 5.882888 5.308460 16 O 3.168190 4.577838 5.607736 5.832773 4.774182 17 H 2.743475 2.064184 3.392051 2.764588 4.317500 18 H 4.449817 2.649083 2.166092 2.589910 4.095340 19 H 4.266762 4.512685 2.613566 2.093436 2.491582 20 H 2.669772 5.158045 4.071688 2.523307 2.035456 21 H 2.158213 4.259368 4.126365 4.074381 2.507823 22 H 1.100027 5.347356 5.532177 3.480820 4.013131 23 H 1.089713 4.181660 4.702862 2.329454 4.146506 24 H 4.344284 0.969796 3.659938 4.859687 5.267772 25 H 5.564823 3.567780 1.017653 4.022804 3.296261 26 H 5.231542 2.241695 1.017426 4.481775 3.678985 27 H 3.896198 4.435319 3.880887 0.970433 4.336831 28 H 4.083213 3.936877 2.139173 3.907211 0.980191 29 H 3.513224 7.132262 7.836709 6.456120 6.176157 30 H 2.966789 3.609644 4.778265 5.283686 4.363974 11 12 13 14 15 11 O 0.000000 12 O 2.788009 0.000000 13 P 3.520496 1.604233 0.000000 14 O 4.721371 2.570845 1.472685 0.000000 15 O 4.283785 2.573298 1.626349 2.614513 0.000000 16 O 2.851390 2.535267 1.632322 2.664153 2.496804 17 H 2.068115 3.010162 4.367566 5.262914 5.323485 18 H 3.347118 5.183385 6.480589 7.539470 7.169719 19 H 3.831851 5.515600 6.637067 7.971738 6.722747 20 H 3.378616 4.065614 4.902681 6.310864 4.538090 21 H 1.995019 2.803228 2.989771 4.448296 2.959832 22 H 3.392483 2.098821 2.903770 4.123310 2.558525 23 H 2.830261 2.022028 3.516330 4.560875 3.907658 24 H 2.545162 4.077983 4.871255 5.507416 6.160232 25 H 3.901457 6.433656 7.369959 8.613671 7.821197 26 H 3.069067 5.763483 6.559951 7.670232 7.281047 27 H 4.169483 4.942486 6.423110 7.501949 6.769212 28 H 2.685019 5.018368 5.560736 6.958784 5.657142 29 H 5.149863 3.067754 2.153978 2.648112 0.972705 30 H 2.026712 2.450157 2.164950 3.195768 3.208072 16 17 18 19 20 16 O 0.000000 17 H 4.339386 0.000000 18 H 6.162454 2.375446 0.000000 19 H 6.328738 3.840240 2.604107 0.000000 20 H 4.858851 4.010629 4.264591 2.531330 0.000000 21 H 2.404968 3.672017 4.826067 4.204181 2.564253 22 H 3.630422 3.789851 5.285552 4.628626 2.537569 23 H 4.109441 2.290355 3.899732 3.956059 2.851700 24 H 4.301923 2.246367 3.447988 5.326225 5.674647 25 H 6.590495 4.169457 2.410023 2.544240 4.497419 26 H 5.630412 3.532418 2.536147 3.603865 4.925399 27 H 6.593683 2.992031 2.298749 2.370612 3.443822 28 H 4.670363 4.080007 3.739587 2.701001 2.833447 29 H 3.321747 5.979501 7.905210 7.461495 5.210141 30 H 0.973841 3.551707 5.313941 5.724899 4.605464 21 22 23 24 25 21 H 0.000000 22 H 2.461828 0.000000 23 H 3.057444 1.762614 0.000000 24 H 4.483695 5.435190 4.290078 0.000000 25 H 4.961874 6.248731 5.401287 4.534421 0.000000 26 H 4.549762 6.095934 5.195146 3.163084 1.649444 27 H 4.946899 4.379172 3.039931 5.007309 4.027060 28 H 2.707285 4.527169 4.418775 4.658136 2.671959 29 H 3.892254 3.017285 4.389223 6.895899 8.694934 30 H 2.247633 3.680011 3.760358 3.361445 5.781219 26 27 28 29 30 26 H 0.000000 27 H 4.576536 0.000000 28 H 2.818091 4.505758 0.000000 29 H 8.178466 7.323505 6.575259 0.000000 30 H 4.733787 5.969718 4.117190 4.056931 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425962 1.257175 0.504791 2 6 0 2.765541 0.519032 0.370870 3 6 0 2.547239 -1.006298 0.476809 4 6 0 1.431354 -1.474708 -0.481132 5 6 0 0.164752 -0.602541 -0.367288 6 6 0 -0.699741 -0.909767 0.863366 7 8 0 1.665894 2.611403 0.249654 8 7 0 3.360799 0.846080 -0.928577 9 8 0 2.179351 -1.383108 1.809030 10 8 0 1.928141 -1.493005 -1.800051 11 8 0 0.481322 0.800893 -0.447361 12 8 0 -1.746017 0.051040 1.052532 13 15 0 -2.952189 0.165419 0.001042 14 8 0 -4.134378 0.855296 0.544454 15 8 0 -3.222101 -1.350842 -0.521558 16 8 0 -2.232997 0.797859 -1.320796 17 1 0 1.030502 1.114987 1.521610 18 1 0 3.373163 0.843049 1.237477 19 1 0 3.463490 -1.526868 0.161973 20 1 0 1.156684 -2.500929 -0.208817 21 1 0 -0.416920 -0.778013 -1.272175 22 1 0 -1.104293 -1.930205 0.791940 23 1 0 -0.091703 -0.866513 1.766635 24 1 0 0.885681 3.120250 0.519556 25 1 0 4.343753 0.583759 -0.953170 26 1 0 3.293693 1.848453 -1.089515 27 1 0 2.872156 -1.068749 2.411474 28 1 0 2.178805 -0.569539 -2.012541 29 1 0 -3.992321 -1.719916 -0.056047 30 1 0 -1.399821 1.232742 -1.065722 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8769881 0.2953318 0.2731645 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1494.8058288297 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.99535978 A.U. after 15 cycles Convg = 0.7291D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023791037 RMS 0.002862686 Step number 35 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -22.61129 0.00142 0.00271 0.00395 0.00509 Eigenvalues --- 0.00903 0.01002 0.01362 0.01403 0.02464 Eigenvalues --- 0.03323 0.03454 0.04205 0.04232 0.04514 Eigenvalues --- 0.04783 0.04950 0.05282 0.05359 0.05495 Eigenvalues --- 0.05608 0.05868 0.05879 0.06400 0.06507 Eigenvalues --- 0.06999 0.07395 0.07438 0.07992 0.09281 Eigenvalues --- 0.09802 0.11003 0.11241 0.12677 0.14204 Eigenvalues --- 0.14396 0.14597 0.14923 0.15251 0.16003 Eigenvalues --- 0.16042 0.16081 0.16204 0.16737 0.17195 Eigenvalues --- 0.17398 0.17943 0.18828 0.19352 0.21550 Eigenvalues --- 0.22595 0.22986 0.25070 0.25602 0.26407 Eigenvalues --- 0.26910 0.28146 0.28720 0.30158 0.34066 Eigenvalues --- 0.34383 0.34402 0.34449 0.34526 0.34744 Eigenvalues --- 0.35296 0.37275 0.37516 0.37819 0.40714 Eigenvalues --- 0.41423 0.43987 0.44220 0.45207 0.47451 Eigenvalues --- 0.51273 0.51582 0.52082 0.57225 0.71156 Eigenvalues --- 0.78204 0.93076 0.99406 1.127071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.611285 Eigenvector: 1 R1 0.00704 R2 -0.00685 R3 -0.05070 R4 0.00358 R5 -0.02129 R6 -0.07195 R7 0.03098 R8 -0.02610 R9 0.01199 R10 0.01723 R11 -0.02631 R12 0.09958 R13 0.03162 R14 0.08778 R15 -0.08132 R16 0.02358 R17 0.06731 R18 -0.00361 R19 0.02021 R20 0.04834 R21 -0.04163 R22 -0.08467 R23 0.01843 R24 0.02391 R25 0.51606 R26 -0.11434 R27 0.25742 R28 0.24969 R29 0.01015 R30 0.00304 A1 0.03134 A2 0.01376 A3 0.00128 A4 -0.08066 A5 0.02346 A6 0.01068 A7 -0.00605 A8 0.01434 A9 -0.03260 A10 0.01150 A11 -0.01861 A12 0.02910 A13 -0.04412 A14 0.00255 A15 0.01916 A16 0.00219 A17 -0.02827 A18 0.04709 A19 -0.00713 A20 -0.06812 A21 -0.04198 A22 0.03190 A23 -0.01733 A24 0.10645 A25 -0.14960 A26 0.05531 A27 0.02432 A28 0.09667 A29 0.03740 A30 -0.05747 A31 0.04991 A32 -0.03984 A33 -0.07351 A34 -0.04654 A35 0.07958 A36 0.03286 A37 0.01366 A38 0.07801 A39 0.07653 A40 -0.00049 A41 -0.01424 A42 0.10127 A43 -0.05046 A44 -0.20218 A45 0.03233 A46 -0.01834 A47 -0.11493 A48 -0.09977 A49 -0.01143 A50 0.22492 A51 0.01920 A52 -0.03646 D1 0.00886 D2 0.02831 D3 0.05181 D4 -0.06212 D5 -0.04267 D6 -0.01916 D7 -0.03868 D8 -0.01923 D9 0.00428 D10 0.04221 D11 0.05299 D12 0.07653 D13 -0.00294 D14 -0.00659 D15 -0.02108 D16 0.03470 D17 0.05993 D18 -0.01413 D19 0.01349 D20 0.03872 D21 -0.03533 D22 -0.01788 D23 0.00735 D24 -0.06670 D25 0.05190 D26 -0.04457 D27 0.06046 D28 -0.03602 D29 0.06510 D30 -0.03138 D31 -0.00712 D32 -0.02063 D33 0.04542 D34 -0.03028 D35 -0.04379 D36 0.02226 D37 0.01087 D38 -0.00264 D39 0.06340 D40 -0.03854 D41 0.01326 D42 0.01999 D43 -0.03451 D44 0.02148 D45 -0.00637 D46 0.03595 D47 0.09195 D48 0.06410 D49 -0.10145 D50 -0.04546 D51 -0.07331 D52 -0.19402 D53 -0.22983 D54 -0.16654 D55 0.07522 D56 0.02080 D57 -0.00733 D58 0.04035 D59 -0.01406 D60 -0.04220 D61 0.03467 D62 -0.01975 D63 -0.04789 D64 0.01189 D65 -0.06589 D66 -0.00940 D67 -0.06001 D68 -0.00953 D69 -0.07040 D70 -0.08929 D71 0.03019 D72 -0.16789 D73 -0.05052 D74 -0.01063 D75 -0.10112 D76 0.07817 D77 0.01817 D78 0.05928 Cosine: 0.649 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.03650 -1.03650 Cosine: 0.980 > 0.970 Length: 1.020 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.21745958 RMS(Int)= 0.01881318 Iteration 2 RMS(Cart)= 0.04246998 RMS(Int)= 0.00107959 Iteration 3 RMS(Cart)= 0.00123172 RMS(Int)= 0.00012353 Iteration 4 RMS(Cart)= 0.00000458 RMS(Int)= 0.00012344 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012344 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90137 0.00009 0.00125 0.00318 0.00436 2.90573 R2 2.64332 -0.00049 -0.00012 -0.00214 -0.00226 2.64106 R3 2.67724 0.00419 -0.00181 0.00221 0.00046 2.67770 R4 2.07915 -0.00060 0.00004 -0.00045 -0.00040 2.07875 R5 2.91870 0.00138 -0.00082 -0.00023 -0.00115 2.91755 R6 2.77079 -0.00100 0.00336 0.00342 0.00678 2.77757 R7 2.09171 0.00005 -0.00074 -0.00118 -0.00191 2.08980 R8 2.91671 0.00083 -0.00102 0.00022 -0.00086 2.91585 R9 2.70709 -0.00274 0.00245 0.00199 0.00443 2.71152 R10 2.07838 -0.00013 -0.00017 -0.00044 -0.00061 2.07777 R11 2.91405 0.00010 -0.00157 -0.00342 -0.00493 2.90912 R12 2.66356 0.00070 -0.00163 -0.00113 -0.00276 2.66080 R13 2.07244 -0.00048 0.00025 0.00032 0.00057 2.07302 R14 2.90074 0.00226 -0.00262 -0.00122 -0.00385 2.89690 R15 2.72295 0.00074 0.00380 0.00815 0.01204 2.73498 R16 2.05967 0.00090 -0.00172 -0.00140 -0.00312 2.05656 R17 2.70807 0.00865 -0.00443 -0.00740 -0.01183 2.69624 R18 2.07875 -0.00351 0.00219 0.00320 0.00540 2.08415 R19 2.05926 0.00024 0.00120 0.00140 0.00259 2.06185 R20 1.83265 0.00023 -0.00082 -0.00108 -0.00190 1.83075 R21 1.92308 -0.00057 0.00085 0.00068 0.00153 1.92461 R22 1.92266 0.00039 0.00120 0.00166 0.00285 1.92551 R23 1.83385 0.00007 -0.00015 -0.00010 -0.00025 1.83360 R24 1.85229 -0.00061 0.00051 -0.00028 0.00023 1.85252 R25 3.03156 0.01252 -0.00939 -0.00884 -0.01824 3.01333 R26 2.78297 0.00060 0.00007 0.00085 0.00092 2.78389 R27 3.07335 -0.00289 0.00021 -0.00359 -0.00338 3.06997 R28 3.08464 -0.01276 0.00388 -0.00313 0.00075 3.08539 R29 1.83815 -0.00101 0.00049 0.00064 0.00113 1.83928 R30 1.84029 0.00552 0.00144 0.00823 0.00967 1.84997 A1 1.87537 0.00097 -0.00080 0.00122 0.00056 1.87593 A2 1.94797 -0.00181 0.00065 -0.00712 -0.00683 1.94114 A3 1.90931 0.00056 -0.00128 0.00037 -0.00087 1.90844 A4 1.87926 0.00053 0.00206 0.00477 0.00695 1.88621 A5 1.93407 -0.00048 -0.00134 0.00052 -0.00088 1.93319 A6 1.91754 0.00022 0.00072 0.00029 0.00109 1.91863 A7 1.92356 0.00075 0.00543 0.01171 0.01683 1.94039 A8 1.90105 -0.00038 0.00054 -0.00044 0.00020 1.90125 A9 1.84412 0.00012 -0.00209 -0.00333 -0.00529 1.83883 A10 1.91607 -0.00072 -0.00298 -0.00848 -0.01137 1.90470 A11 1.88913 0.00011 -0.00031 -0.00125 -0.00149 1.88763 A12 1.98855 0.00021 -0.00022 0.00266 0.00233 1.99088 A13 1.93834 -0.00026 0.00452 0.00638 0.01046 1.94880 A14 1.93891 0.00019 -0.00037 0.00173 0.00145 1.94036 A15 1.90716 -0.00016 -0.00161 -0.00512 -0.00666 1.90050 A16 1.88777 0.00058 -0.00072 0.00105 0.00037 1.88814 A17 1.85562 -0.00014 0.00083 0.00070 0.00173 1.85735 A18 1.93441 -0.00022 -0.00254 -0.00471 -0.00734 1.92708 A19 1.95667 0.00081 0.00126 0.00388 0.00478 1.96145 A20 1.90698 -0.00096 0.00292 0.00318 0.00621 1.91318 A21 1.88698 0.00075 -0.00067 0.00172 0.00117 1.88815 A22 1.94542 0.00026 -0.00054 -0.00312 -0.00359 1.94184 A23 1.88094 0.00005 -0.00245 -0.00194 -0.00432 1.87662 A24 1.88439 -0.00094 -0.00067 -0.00397 -0.00473 1.87966 A25 1.99169 -0.00002 0.00408 0.00806 0.01191 2.00360 A26 1.94584 -0.00078 -0.00132 -0.00898 -0.01036 1.93549 A27 1.86085 0.00066 0.00031 0.00468 0.00474 1.86558 A28 1.94252 0.00081 -0.00696 -0.00931 -0.01616 1.92636 A29 1.91010 -0.00047 0.00643 0.00845 0.01466 1.92476 A30 1.80074 -0.00023 -0.00248 -0.00278 -0.00509 1.79564 A31 1.96365 0.00459 0.00590 0.01847 0.02414 1.98779 A32 1.91849 -0.00336 0.00427 -0.00138 0.00249 1.92098 A33 1.92023 0.00282 -0.00714 -0.00074 -0.00777 1.91246 A34 1.94123 -0.00040 0.00556 0.00300 0.00812 1.94935 A35 1.84560 -0.00481 -0.00372 -0.01274 -0.01632 1.82927 A36 1.87114 0.00109 -0.00577 -0.00830 -0.01406 1.85708 A37 1.89570 -0.00033 0.00448 0.01196 0.01645 1.91215 A38 1.93484 -0.00011 -0.00331 -0.00467 -0.00807 1.92677 A39 1.91045 -0.00067 -0.00351 -0.00132 -0.00493 1.90552 A40 1.89003 -0.00000 -0.00529 -0.00783 -0.01332 1.87672 A41 1.88471 0.00065 -0.00107 0.00046 -0.00060 1.88410 A42 1.85538 -0.00260 0.00198 0.00535 0.00733 1.86271 A43 2.00736 0.00137 0.00074 0.00106 0.00154 2.00890 A44 2.10624 0.02379 -0.00774 0.01987 0.01213 2.11837 A45 1.97697 -0.00386 0.00605 -0.00063 0.00525 1.98223 A46 1.84308 0.00381 -0.00713 -0.01779 -0.02500 1.81807 A47 1.79993 0.00387 -0.00329 0.00760 0.00452 1.80444 A48 2.00654 -0.00021 -0.00302 -0.00591 -0.00904 1.99750 A49 2.06121 -0.00085 -0.00239 -0.00546 -0.00785 2.05336 A50 1.74582 -0.00168 0.00922 0.02382 0.03311 1.77893 A51 1.90856 -0.00070 0.00171 0.00276 0.00447 1.91303 A52 1.91545 0.00140 -0.00029 0.01212 0.01183 1.92728 D1 -3.02614 0.00006 0.01015 0.01615 0.02630 -2.99984 D2 -0.92309 -0.00061 0.01015 0.01265 0.02281 -0.90029 D3 1.21995 -0.00051 0.00895 0.01362 0.02260 1.24254 D4 -0.96964 0.00027 0.01252 0.01867 0.03122 -0.93842 D5 1.13340 -0.00040 0.01252 0.01517 0.02773 1.16113 D6 -3.00674 -0.00029 0.01132 0.01614 0.02752 -2.97922 D7 1.15621 -0.00026 0.01298 0.01460 0.02753 1.18374 D8 -3.02393 -0.00093 0.01298 0.01109 0.02404 -2.99989 D9 -0.88089 -0.00082 0.01179 0.01206 0.02383 -0.85706 D10 -2.92396 -0.00163 0.05731 0.13489 0.19207 -2.73189 D11 1.25864 -0.00032 0.05585 0.14003 0.19602 1.45466 D12 -0.83888 -0.00063 0.05447 0.13639 0.19085 -0.64804 D13 1.03868 -0.00018 -0.00199 0.00933 0.00724 1.04592 D14 3.09284 0.00030 -0.00134 0.00970 0.00828 3.10113 D15 -1.08241 0.00017 -0.00129 0.01340 0.01213 -1.07028 D16 0.88455 0.00084 -0.01513 -0.02789 -0.04316 0.84140 D17 -1.21736 0.00016 -0.01700 -0.03468 -0.05175 -1.26911 D18 2.92616 0.00042 -0.01244 -0.02641 -0.03899 2.88717 D19 -1.20944 0.00130 -0.01734 -0.02933 -0.04667 -1.25612 D20 2.97183 0.00062 -0.01921 -0.03612 -0.05527 2.91656 D21 0.83216 0.00088 -0.01465 -0.02785 -0.04251 0.78965 D22 2.89341 0.00144 -0.01489 -0.02628 -0.04125 2.85216 D23 0.79150 0.00076 -0.01676 -0.03307 -0.04984 0.74166 D24 -1.34817 0.00102 -0.01220 -0.02480 -0.03708 -1.38525 D25 2.87752 0.00003 -0.04388 -0.03751 -0.08118 2.79634 D26 0.79367 0.00053 -0.03289 -0.02409 -0.05687 0.73680 D27 -1.29802 0.00027 -0.03870 -0.02861 -0.06741 -1.36543 D28 2.90132 0.00077 -0.02771 -0.01519 -0.04310 2.85822 D29 0.82380 0.00002 -0.04149 -0.03467 -0.07611 0.74769 D30 -1.26004 0.00051 -0.03050 -0.02125 -0.05181 -1.31185 D31 -0.84686 -0.00012 0.00919 0.01711 0.02630 -0.82056 D32 1.31873 0.00008 0.01146 0.01812 0.02960 1.34833 D33 -2.91776 -0.00114 0.01189 0.01610 0.02803 -2.88973 D34 1.28505 0.00034 0.01109 0.02397 0.03503 1.32008 D35 -2.83253 0.00054 0.01336 0.02499 0.03832 -2.79421 D36 -0.78584 -0.00069 0.01379 0.02296 0.03675 -0.74908 D37 -2.91976 0.00030 0.00819 0.01937 0.02754 -2.89221 D38 -0.75416 0.00050 0.01046 0.02038 0.03084 -0.72332 D39 1.29254 -0.00072 0.01089 0.01836 0.02927 1.32181 D40 -0.98671 -0.00022 0.00287 0.01589 0.01857 -0.96814 D41 -3.11828 -0.00040 -0.00204 0.00618 0.00435 -3.11392 D42 1.13713 -0.00045 -0.00121 0.00732 0.00610 1.14323 D43 -1.35211 -0.00092 0.00758 0.01987 0.02747 -1.32465 D44 0.86708 -0.00049 0.00027 0.00604 0.00624 0.87333 D45 2.82025 -0.00078 -0.00312 0.00101 -0.00214 2.81811 D46 2.78707 -0.00045 0.00327 0.01519 0.01852 2.80559 D47 -1.27692 -0.00002 -0.00404 0.00136 -0.00270 -1.27962 D48 0.67625 -0.00031 -0.00743 -0.00367 -0.01109 0.66516 D49 0.72234 0.00051 0.00592 0.02303 0.02894 0.75129 D50 2.94154 0.00094 -0.00139 0.00920 0.00772 2.94926 D51 -1.38848 0.00065 -0.00477 0.00416 -0.00066 -1.38914 D52 -1.07771 0.00261 0.00745 0.01286 0.02046 -1.05725 D53 1.09449 0.00314 0.01076 0.01794 0.02854 1.12303 D54 -3.12604 0.00276 0.00704 0.01130 0.01834 -3.10770 D55 2.98016 -0.00258 -0.06525 -0.14660 -0.21210 2.76806 D56 -1.12938 -0.00230 -0.05087 -0.13034 -0.18127 -1.31065 D57 0.92729 -0.00130 -0.05965 -0.14177 -0.20154 0.72575 D58 0.75925 -0.00219 -0.06086 -0.13295 -0.19388 0.56537 D59 2.93289 -0.00191 -0.04647 -0.11668 -0.16305 2.76985 D60 -1.29363 -0.00091 -0.05525 -0.12812 -0.18332 -1.47694 D61 -1.21981 -0.00208 -0.05779 -0.12931 -0.18709 -1.40690 D62 0.95384 -0.00181 -0.04340 -0.11305 -0.15626 0.79758 D63 3.01050 -0.00080 -0.05219 -0.12448 -0.17653 2.83397 D64 -0.97844 0.00026 -0.00571 -0.02447 -0.03021 -1.00864 D65 1.26718 0.00026 -0.00702 -0.02852 -0.03543 1.23175 D66 -2.96930 -0.00004 -0.00415 -0.02453 -0.02857 -2.99788 D67 1.16773 -0.00354 -0.06511 -0.16391 -0.22883 0.93890 D68 -0.99335 -0.00224 -0.07897 -0.17814 -0.25727 -1.25062 D69 -3.01889 -0.00059 -0.07284 -0.16254 -0.23542 3.02887 D70 2.81100 -0.00080 0.04989 0.06115 0.11104 2.92203 D71 0.60028 -0.00078 0.05496 0.08236 0.13728 0.73757 D72 -1.22398 -0.00150 0.04836 0.05945 0.10785 -1.11613 D73 1.75394 -0.00122 0.04020 0.12679 0.16732 1.92126 D74 -0.43865 0.00098 0.03998 0.14536 0.18520 -0.25345 D75 -2.66542 0.00338 0.03804 0.13838 0.17623 -2.48919 D76 -0.35373 0.00292 0.09925 0.15130 0.25061 -0.10313 D77 1.84125 0.00046 0.10290 0.15308 0.25596 2.09720 D78 -2.25202 -0.00163 0.10481 0.16085 0.26563 -1.98639 Item Value Threshold Converged? Maximum Force 0.023791 0.002500 NO RMS Force 0.002863 0.001667 NO Maximum Displacement 1.043337 0.010000 NO RMS Displacement 0.247848 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537648 0.000000 3 C 2.542273 1.543903 0.000000 4 C 2.914530 2.554001 1.543002 0.000000 5 C 2.417119 2.929960 2.561207 1.539443 0.000000 6 C 3.025260 3.747187 3.267617 2.588336 1.532972 7 O 1.397590 2.368297 3.738402 4.164299 3.610614 8 N 2.447737 1.469827 2.455901 3.080038 3.586303 9 O 3.091624 2.458231 1.434876 2.412776 3.092329 10 O 3.639545 3.108578 2.412937 1.408037 2.433993 11 O 1.416977 2.439136 2.893486 2.460455 1.447291 12 O 3.233418 4.398046 4.344905 3.827249 2.481415 13 P 4.023697 5.340875 5.449874 4.665186 3.137778 14 O 5.017353 6.453976 6.712854 6.072176 4.552696 15 O 5.043146 6.112044 5.868285 4.736924 3.369501 16 O 3.354943 4.654482 5.032286 4.241341 2.778571 17 H 1.100025 2.166805 2.841173 3.312516 2.697179 18 H 2.118490 1.105875 2.161132 3.477178 3.856724 19 H 3.471864 2.166042 1.099508 2.132798 3.464362 20 H 3.843443 3.474109 2.154220 1.096993 2.142471 21 H 3.273435 3.818079 3.450588 2.127850 1.088284 22 H 4.082872 4.649541 3.892778 2.969796 2.174028 23 H 2.969284 3.456514 2.885840 2.708063 2.159001 24 H 1.948931 3.195255 4.459666 4.792551 3.983889 25 H 3.322535 2.059377 2.811290 3.670972 4.440534 26 H 2.504853 2.045145 3.329862 3.862203 4.040733 27 H 3.383253 2.582558 1.964322 3.257985 3.927459 28 H 3.227864 2.725423 2.555256 1.933404 2.613126 29 H 5.899966 7.008814 6.741474 5.633730 4.292354 30 H 2.395966 3.686323 4.168765 3.549734 2.182948 6 7 8 9 10 6 C 0.000000 7 O 4.258455 0.000000 8 N 4.772422 2.707975 0.000000 9 O 3.092609 4.364904 3.716500 0.000000 10 O 3.789250 4.609016 2.940437 3.617505 0.000000 11 O 2.447321 2.278095 2.933035 3.608681 3.019378 12 O 1.426787 4.138979 5.416556 4.140631 4.912183 13 P 2.635785 4.598146 6.057772 5.532059 5.429211 14 O 3.883612 5.341274 7.214392 6.664333 6.870736 15 O 2.933457 5.813120 6.727294 5.989165 5.354072 16 O 3.111400 3.664852 5.022518 5.519306 4.664708 17 H 2.699917 2.062367 3.395112 2.843673 4.334640 18 H 4.389145 2.657411 2.170067 2.571665 4.128242 19 H 4.272992 4.503357 2.578420 2.090055 2.487349 20 H 2.686397 5.164180 4.097715 2.511363 2.031013 21 H 2.165846 4.267030 4.173062 4.094564 2.500942 22 H 1.102882 5.331224 5.604436 3.631457 4.081094 23 H 1.091085 4.274912 4.707287 2.289391 4.080206 24 H 4.366794 0.968789 3.671658 4.886070 5.351288 25 H 5.579998 3.527459 1.018461 4.012147 3.428706 26 H 5.197876 2.209667 1.018935 4.481430 3.712456 27 H 3.909731 4.477034 3.855964 0.970300 4.337042 28 H 4.094103 3.961383 2.207903 3.914898 0.980311 29 H 3.659656 6.638055 7.677213 6.743841 6.287684 30 H 2.756736 2.789404 4.087382 4.728873 4.023538 11 12 13 14 15 11 O 0.000000 12 O 2.718464 0.000000 13 P 3.128538 1.594583 0.000000 14 O 4.350909 2.567458 1.473171 0.000000 15 O 3.897687 2.539687 1.624560 2.605846 0.000000 16 O 2.244062 2.532592 1.632717 2.658636 2.530043 17 H 2.068937 2.730691 3.826979 4.670280 4.956586 18 H 3.339697 4.925984 6.009505 6.983210 6.915921 19 H 3.814374 5.418652 6.479141 7.777123 6.787167 20 H 3.375176 4.087805 5.012476 6.416747 4.819382 21 H 1.995333 2.915426 3.051681 4.519744 2.874925 22 H 3.371364 2.101236 3.020818 4.239536 2.732995 23 H 2.899588 2.005498 3.500098 4.568420 3.962843 24 H 2.652340 3.925920 4.263652 4.766116 5.654329 25 H 3.921287 6.311071 7.039127 8.198439 7.674130 26 H 3.048913 5.599907 6.073828 7.103020 6.902046 27 H 4.201112 4.791209 6.220566 7.252626 6.823760 28 H 2.687851 5.017703 5.428554 6.810028 5.570247 29 H 4.820034 3.112388 2.155874 2.610887 0.973304 30 H 1.310529 2.430861 2.177092 3.288223 3.143553 16 17 18 19 20 16 O 0.000000 17 H 3.606291 0.000000 18 H 5.456127 2.362825 0.000000 19 H 5.971398 3.868988 2.611620 0.000000 20 H 4.879542 4.023766 4.255054 2.545520 0.000000 21 H 2.546845 3.665735 4.822424 4.200909 2.561896 22 H 3.723893 3.785475 5.318086 4.768605 2.675121 23 H 3.982579 2.388893 3.867633 3.893812 2.732188 24 H 3.474363 2.203209 3.378412 5.318227 5.727085 25 H 6.038185 4.156203 2.386717 2.550802 4.571760 26 H 4.897209 3.511954 2.556502 3.575231 4.929992 27 H 6.178086 3.069912 2.274592 2.368239 3.435996 28 H 4.423302 4.108138 3.783407 2.675711 2.833699 29 H 3.310262 5.712082 7.764734 7.671719 5.625402 30 H 0.978960 2.773402 4.490593 5.108871 4.317785 21 22 23 24 25 21 H 0.000000 22 H 2.423945 0.000000 23 H 3.046028 1.756826 0.000000 24 H 4.598170 5.449655 4.422447 0.000000 25 H 5.043159 6.364800 5.395001 4.490755 0.000000 26 H 4.560399 6.113995 5.205347 3.152620 1.643341 27 H 4.962845 4.519223 3.017641 5.000402 3.981547 28 H 2.720185 4.586954 4.395351 4.759169 2.797468 29 H 3.829487 3.327106 4.608211 6.392145 8.624077 30 H 2.257815 3.572168 3.473689 2.753038 5.101240 26 27 28 29 30 26 H 0.000000 27 H 4.566782 0.000000 28 H 2.857258 4.511527 0.000000 29 H 7.837735 7.565264 6.535849 0.000000 30 H 3.987177 5.336996 3.706241 4.003926 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077375 1.230154 0.477071 2 6 0 2.525893 0.717155 0.422403 3 6 0 2.574675 -0.824349 0.493291 4 6 0 1.580602 -1.471548 -0.493526 5 6 0 0.184641 -0.825953 -0.427316 6 6 0 -0.653912 -1.230875 0.790416 7 8 0 1.108470 2.603734 0.221007 8 7 0 3.141936 1.161237 -0.836038 9 8 0 2.263903 -1.292571 1.813540 10 8 0 2.106830 -1.417247 -1.798403 11 8 0 0.277706 0.615482 -0.518184 12 8 0 -1.695643 -0.308805 1.107126 13 15 0 -2.767998 0.139258 0.015342 14 8 0 -3.924637 0.852897 0.583794 15 8 0 -3.142891 -1.237088 -0.762039 16 8 0 -1.867956 0.922020 -1.099546 17 1 0 0.656778 1.028610 1.473330 18 1 0 3.013492 1.119398 1.329821 19 1 0 3.576454 -1.163022 0.192196 20 1 0 1.468765 -2.528709 -0.222796 21 1 0 -0.331728 -1.094215 -1.346968 22 1 0 -1.041942 -2.254847 0.659032 23 1 0 -0.021187 -1.252806 1.679036 24 1 0 0.319436 3.021660 0.596928 25 1 0 4.157396 1.128938 -0.764890 26 1 0 2.877472 2.128840 -1.015009 27 1 0 2.874486 -0.864240 2.434188 28 1 0 2.230294 -0.468843 -2.013570 29 1 0 -4.052869 -1.500744 -0.539000 30 1 0 -0.942325 1.007573 -0.792544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8690898 0.3243655 0.2957555 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1522.1494697592 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.97635366 A.U. after 13 cycles Convg = 0.6016D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.156444930 RMS 0.025522880 Step number 36 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.85D+00 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- -22.61994 0.00269 0.00297 0.00501 0.00760 Eigenvalues --- 0.00995 0.01358 0.01398 0.01601 0.02736 Eigenvalues --- 0.03330 0.03463 0.04159 0.04229 0.04527 Eigenvalues --- 0.04836 0.04955 0.05225 0.05317 0.05616 Eigenvalues --- 0.05702 0.05860 0.05972 0.06378 0.06644 Eigenvalues --- 0.07024 0.07438 0.07583 0.08474 0.09415 Eigenvalues --- 0.10705 0.11044 0.11416 0.13004 0.14168 Eigenvalues --- 0.14508 0.14839 0.15176 0.15932 0.16048 Eigenvalues --- 0.16061 0.16173 0.16471 0.16744 0.17274 Eigenvalues --- 0.17460 0.18287 0.18925 0.19433 0.21555 Eigenvalues --- 0.22677 0.23917 0.25493 0.25992 0.26793 Eigenvalues --- 0.27978 0.28663 0.29232 0.32889 0.34349 Eigenvalues --- 0.34400 0.34431 0.34520 0.34584 0.34968 Eigenvalues --- 0.35606 0.37409 0.37643 0.38398 0.40843 Eigenvalues --- 0.41793 0.43983 0.44256 0.45424 0.51239 Eigenvalues --- 0.51580 0.52078 0.56719 0.66645 0.77963 Eigenvalues --- 0.81160 0.97801 0.99704 1.703321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.619943 Eigenvector: 1 R1 0.00714 R2 -0.00684 R3 -0.05070 R4 0.00360 R5 -0.02132 R6 -0.07191 R7 0.03097 R8 -0.02596 R9 0.01205 R10 0.01723 R11 -0.02638 R12 0.09954 R13 0.03162 R14 0.08769 R15 -0.08155 R16 0.02355 R17 0.06705 R18 -0.00353 R19 0.02020 R20 0.04832 R21 -0.04161 R22 -0.08466 R23 0.01842 R24 0.02392 R25 0.51559 R26 -0.11433 R27 0.25742 R28 0.24994 R29 0.01017 R30 0.00290 A1 0.03088 A2 0.01481 A3 0.00116 A4 -0.08092 A5 0.02368 A6 0.01046 A7 -0.00559 A8 0.01431 A9 -0.03259 A10 0.01108 A11 -0.01813 A12 0.02914 A13 -0.04388 A14 0.00271 A15 0.01954 A16 0.00252 A17 -0.02858 A18 0.04723 A19 -0.00593 A20 -0.06850 A21 -0.04231 A22 0.03179 A23 -0.01727 A24 0.10698 A25 -0.14870 A26 0.05477 A27 0.02545 A28 0.09535 A29 0.03901 A30 -0.05765 A31 0.05016 A32 -0.03946 A33 -0.07365 A34 -0.04584 A35 0.08000 A36 0.03201 A37 0.01366 A38 0.07890 A39 0.07745 A40 0.00144 A41 -0.01425 A42 0.10130 A43 -0.05040 A44 -0.20280 A45 0.03183 A46 -0.01823 A47 -0.11471 A48 -0.10074 A49 -0.01122 A50 0.22484 A51 0.01921 A52 -0.03649 D1 0.00880 D2 0.02834 D3 0.05181 D4 -0.06214 D5 -0.04260 D6 -0.01912 D7 -0.03860 D8 -0.01906 D9 0.00442 D10 0.04264 D11 0.05253 D12 0.07658 D13 -0.00284 D14 -0.00619 D15 -0.02112 D16 0.03497 D17 0.06012 D18 -0.01377 D19 0.01350 D20 0.03865 D21 -0.03524 D22 -0.01783 D23 0.00731 D24 -0.06658 D25 0.05125 D26 -0.04413 D27 0.06006 D28 -0.03533 D29 0.06448 D30 -0.03090 D31 -0.00702 D32 -0.02085 D33 0.04526 D34 -0.03018 D35 -0.04401 D36 0.02210 D37 0.01117 D38 -0.00266 D39 0.06345 D40 -0.03835 D41 0.01306 D42 0.02002 D43 -0.03497 D44 0.02169 D45 -0.00630 D46 0.03521 D47 0.09188 D48 0.06389 D49 -0.10170 D50 -0.04503 D51 -0.07302 D52 -0.19427 D53 -0.22898 D54 -0.16718 D55 0.07620 D56 0.02143 D57 -0.00595 D58 0.03990 D59 -0.01487 D60 -0.04225 D61 0.03415 D62 -0.02061 D63 -0.04799 D64 0.01238 D65 -0.06725 D66 -0.00994 D67 -0.06051 D68 -0.00936 D69 -0.07006 D70 -0.08902 D71 0.03057 D72 -0.16837 D73 -0.04782 D74 -0.01224 D75 -0.10225 D76 0.07775 D77 0.01783 D78 0.05997 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.05507 0.94493 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.14939522 RMS(Int)= 0.00628119 Iteration 2 RMS(Cart)= 0.00929115 RMS(Int)= 0.00007236 Iteration 3 RMS(Cart)= 0.00005993 RMS(Int)= 0.00006190 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90573 -0.00732 -0.00364 0.00182 -0.00180 2.90393 R2 2.64106 -0.00171 0.00188 -0.00177 0.00011 2.64117 R3 2.67770 0.01154 -0.00039 0.00186 0.00141 2.67911 R4 2.07875 -0.00164 0.00034 -0.00086 -0.00053 2.07822 R5 2.91755 -0.00389 0.00096 0.00238 0.00335 2.92091 R6 2.77757 -0.00207 -0.00566 0.00075 -0.00490 2.77267 R7 2.08980 0.00007 0.00160 0.00120 0.00279 2.09259 R8 2.91585 0.00097 0.00072 0.00265 0.00342 2.91927 R9 2.71152 -0.00370 -0.00370 -0.00115 -0.00485 2.70667 R10 2.07777 -0.00022 0.00051 0.00036 0.00087 2.07864 R11 2.90912 0.00670 0.00411 0.00085 0.00494 2.91407 R12 2.66080 0.00144 0.00230 0.00380 0.00610 2.66690 R13 2.07302 -0.00075 -0.00048 0.00063 0.00015 2.07317 R14 2.89690 0.02063 0.00321 -0.00501 -0.00180 2.89509 R15 2.73498 0.00054 -0.01004 0.00260 -0.00746 2.72753 R16 2.05656 0.00227 0.00260 0.00318 0.00578 2.06233 R17 2.69624 0.05303 0.00987 0.00393 0.01380 2.71004 R18 2.08415 -0.00459 -0.00450 -0.00199 -0.00649 2.07765 R19 2.06185 0.00009 -0.00216 0.00468 0.00252 2.06437 R20 1.83075 0.00128 0.00159 -0.00108 0.00050 1.83125 R21 1.92461 -0.00103 -0.00128 0.00055 -0.00073 1.92389 R22 1.92551 -0.00029 -0.00238 0.00190 -0.00048 1.92503 R23 1.83360 0.00018 0.00021 0.00021 0.00042 1.83402 R24 1.85252 -0.00166 -0.00019 0.00281 0.00262 1.85514 R25 3.01333 0.07804 0.01521 0.00283 0.01804 3.03137 R26 2.78389 0.00264 -0.00077 0.00233 0.00157 2.78546 R27 3.06997 0.00252 0.00282 -0.01021 -0.00739 3.06258 R28 3.08539 -0.04416 -0.00062 -0.01462 -0.01524 3.07015 R29 1.83928 -0.00222 -0.00095 0.00128 0.00033 1.83961 R30 1.84997 0.00673 -0.00807 0.00772 -0.00035 1.84961 A1 1.87593 0.00112 -0.00047 0.00389 0.00338 1.87931 A2 1.94114 -0.00152 0.00570 -0.01309 -0.00736 1.93378 A3 1.90844 0.00298 0.00073 0.00000 0.00072 1.90916 A4 1.88621 -0.00090 -0.00580 0.00589 0.00010 1.88630 A5 1.93319 -0.00033 0.00074 0.00286 0.00360 1.93679 A6 1.91863 -0.00136 -0.00091 0.00054 -0.00038 1.91825 A7 1.94039 -0.00018 -0.01404 -0.00063 -0.01463 1.92576 A8 1.90125 -0.00090 -0.00017 0.00156 0.00139 1.90264 A9 1.83883 0.00103 0.00441 0.00054 0.00492 1.84375 A10 1.90470 -0.00144 0.00949 -0.00371 0.00575 1.91045 A11 1.88763 0.00149 0.00125 0.00172 0.00298 1.89061 A12 1.99088 0.00010 -0.00194 0.00065 -0.00128 1.98960 A13 1.94880 -0.00342 -0.00873 0.00660 -0.00199 1.94681 A14 1.94036 0.00441 -0.00121 -0.00041 -0.00167 1.93869 A15 1.90050 -0.00219 0.00556 -0.00537 0.00021 1.90071 A16 1.88814 0.00059 -0.00031 -0.00313 -0.00342 1.88472 A17 1.85735 0.00071 -0.00144 0.00572 0.00420 1.86155 A18 1.92708 -0.00026 0.00612 -0.00318 0.00298 1.93005 A19 1.96145 0.01271 -0.00399 0.00616 0.00228 1.96373 A20 1.91318 -0.00750 -0.00518 0.00110 -0.00409 1.90909 A21 1.88815 -0.00105 -0.00098 -0.00562 -0.00666 1.88149 A22 1.94184 -0.00010 0.00299 0.00165 0.00461 1.94644 A23 1.87662 -0.00613 0.00361 -0.00377 -0.00016 1.87647 A24 1.87966 0.00171 0.00394 -0.00012 0.00384 1.88350 A25 2.00360 -0.01959 -0.00994 -0.00324 -0.01311 1.99049 A26 1.93549 -0.01939 0.00864 -0.00988 -0.00120 1.93429 A27 1.86558 0.00210 -0.00395 0.00660 0.00270 1.86829 A28 1.92636 0.02626 0.01348 0.00504 0.01854 1.94491 A29 1.92476 0.00404 -0.01223 -0.00011 -0.01230 1.91246 A30 1.79564 0.00906 0.00425 0.00228 0.00647 1.80211 A31 1.98779 0.14122 -0.02014 0.03137 0.01133 1.99912 A32 1.92098 -0.00973 -0.00208 -0.00651 -0.00831 1.91267 A33 1.91246 -0.06083 0.00648 -0.00041 0.00597 1.91842 A34 1.94935 -0.07145 -0.00678 -0.00613 -0.01263 1.93672 A35 1.82927 -0.02307 0.01362 -0.01491 -0.00146 1.82781 A36 1.85708 0.01433 0.01173 -0.00609 0.00565 1.86273 A37 1.91215 -0.00050 -0.01372 0.00666 -0.00706 1.90509 A38 1.92677 0.00047 0.00674 -0.00331 0.00347 1.93023 A39 1.90552 -0.00019 0.00411 -0.00128 0.00287 1.90840 A40 1.87672 0.00001 0.01111 -0.00752 0.00368 1.88039 A41 1.88410 0.00084 0.00050 0.00223 0.00274 1.88684 A42 1.86271 -0.00218 -0.00612 0.00048 -0.00564 1.85707 A43 2.00890 0.01085 -0.00129 0.00450 0.00323 2.01213 A44 2.11837 0.15644 -0.01012 0.06865 0.05854 2.17691 A45 1.98223 -0.03252 -0.00438 -0.00606 -0.01030 1.97193 A46 1.81807 -0.02137 0.02086 -0.00917 0.01180 1.82987 A47 1.80444 0.10371 -0.00377 0.02098 0.01708 1.82152 A48 1.99750 0.00523 0.00754 -0.00992 -0.00231 1.99519 A49 2.05336 -0.03128 0.00655 -0.00918 -0.00264 2.05072 A50 1.77893 -0.01436 -0.02762 0.01722 -0.01055 1.76838 A51 1.91303 -0.00114 -0.00373 0.00233 -0.00140 1.91163 A52 1.92728 0.01068 -0.00987 0.01183 0.00195 1.92923 D1 -2.99984 0.00313 -0.02194 -0.00921 -0.03115 -3.03099 D2 -0.90029 0.00064 -0.01903 -0.01319 -0.03221 -0.93250 D3 1.24254 0.00087 -0.01885 -0.01124 -0.03008 1.21246 D4 -0.93842 0.00185 -0.02605 -0.00710 -0.03314 -0.97156 D5 1.16113 -0.00063 -0.02313 -0.01108 -0.03420 1.12693 D6 -2.97922 -0.00041 -0.02296 -0.00913 -0.03208 -3.01130 D7 1.18374 0.00116 -0.02297 -0.01495 -0.03791 1.14584 D8 -2.99989 -0.00132 -0.02005 -0.01892 -0.03897 -3.03886 D9 -0.85706 -0.00110 -0.01988 -0.01697 -0.03684 -0.89390 D10 -2.73189 -0.00319 -0.16024 0.10454 -0.05570 -2.78759 D11 1.45466 -0.00151 -0.16354 0.11466 -0.04889 1.40577 D12 -0.64804 0.00093 -0.15922 0.10856 -0.05065 -0.69869 D13 1.04592 0.00536 -0.00604 0.02797 0.02195 1.06788 D14 3.10113 0.00529 -0.00691 0.02878 0.02191 3.12304 D15 -1.07028 0.00352 -0.01012 0.03624 0.02613 -1.04415 D16 0.84140 0.00054 0.03601 -0.01044 0.02564 0.86703 D17 -1.26911 -0.00092 0.04318 -0.01071 0.03252 -1.23659 D18 2.88717 -0.00197 0.03253 -0.00287 0.02974 2.91690 D19 -1.25612 0.00271 0.03894 -0.00958 0.02936 -1.22675 D20 2.91656 0.00125 0.04611 -0.00985 0.03625 2.95281 D21 0.78965 0.00020 0.03546 -0.00202 0.03346 0.82312 D22 2.85216 0.00254 0.03441 -0.00913 0.02530 2.87746 D23 0.74166 0.00108 0.04158 -0.00940 0.03219 0.77385 D24 -1.38525 0.00003 0.03094 -0.00157 0.02940 -1.35585 D25 2.79634 0.00157 0.06773 -0.05022 0.01746 2.81380 D26 0.73680 0.00140 0.04745 -0.03832 0.00913 0.74593 D27 -1.36543 -0.00009 0.05624 -0.05230 0.00393 -1.36149 D28 2.85822 -0.00026 0.03596 -0.04040 -0.00440 2.85382 D29 0.74769 0.00083 0.06350 -0.05236 0.01112 0.75881 D30 -1.31185 0.00066 0.04322 -0.04046 0.00279 -1.30906 D31 -0.82056 -0.00649 -0.02194 0.01977 -0.00212 -0.82268 D32 1.34833 -0.00313 -0.02469 0.02711 0.00243 1.35076 D33 -2.88973 -0.00583 -0.02338 0.02438 0.00102 -2.88871 D34 1.32008 -0.00277 -0.02922 0.02137 -0.00781 1.31227 D35 -2.79421 0.00059 -0.03197 0.02872 -0.00325 -2.79746 D36 -0.74908 -0.00210 -0.03066 0.02598 -0.00467 -0.75375 D37 -2.89221 -0.00238 -0.02298 0.01910 -0.00384 -2.89605 D38 -0.72332 0.00098 -0.02573 0.02644 0.00071 -0.72261 D39 1.32181 -0.00172 -0.02442 0.02371 -0.00070 1.32111 D40 -0.96814 -0.00081 -0.01549 -0.01677 -0.03220 -1.00034 D41 -3.11392 0.00024 -0.00363 -0.02265 -0.02635 -3.14027 D42 1.14323 -0.00081 -0.00509 -0.02597 -0.03104 1.11219 D43 -1.32465 -0.00535 -0.02291 -0.00986 -0.03278 -1.35743 D44 0.87333 -0.00173 -0.00521 -0.01396 -0.01910 0.85423 D45 2.81811 0.00077 0.00179 -0.01250 -0.01065 2.80746 D46 2.80559 -0.00483 -0.01545 -0.01708 -0.03257 2.77301 D47 -1.27962 -0.00120 0.00225 -0.02118 -0.01889 -1.29852 D48 0.66516 0.00129 0.00925 -0.01971 -0.01045 0.65471 D49 0.75129 -0.00313 -0.02415 -0.01558 -0.03974 0.71155 D50 2.94926 0.00050 -0.00644 -0.01968 -0.02606 2.92320 D51 -1.38914 0.00299 0.00055 -0.01822 -0.01761 -1.40675 D52 -1.05725 -0.00227 -0.01707 -0.02120 -0.03832 -1.09557 D53 1.12303 0.00856 -0.02381 -0.01132 -0.03510 1.08793 D54 -3.10770 0.00211 -0.01530 -0.01503 -0.03032 -3.13802 D55 2.76806 0.01575 0.17695 -0.11634 0.06069 2.82875 D56 -1.31065 0.02183 0.15123 -0.10547 0.04571 -1.26493 D57 0.72575 -0.00218 0.16814 -0.11688 0.05120 0.77695 D58 0.56537 0.03560 0.16175 -0.10458 0.05726 0.62263 D59 2.76985 0.04167 0.13603 -0.09370 0.04229 2.81213 D60 -1.47694 0.01767 0.15294 -0.10512 0.04778 -1.42917 D61 -1.40690 0.00774 0.15609 -0.11008 0.04611 -1.36080 D62 0.79758 0.01382 0.13037 -0.09920 0.03113 0.82871 D63 2.83397 -0.01019 0.14728 -0.11062 0.03662 2.87059 D64 -1.00864 0.00429 0.02520 -0.01623 0.00904 -0.99961 D65 1.23175 -0.01615 0.02956 -0.02424 0.00526 1.23701 D66 -2.99788 0.00531 0.02384 -0.02086 0.00306 -2.99482 D67 0.93890 0.07703 0.19091 -0.00329 0.18748 1.12638 D68 -1.25062 0.03584 0.21464 -0.01460 0.20014 -1.05047 D69 3.02887 0.06585 0.19641 0.00384 0.20027 -3.05405 D70 2.92203 -0.02699 -0.09264 0.03447 -0.05817 2.86386 D71 0.73757 0.00169 -0.11453 0.05716 -0.05725 0.68031 D72 -1.11613 -0.01037 -0.08998 0.03454 -0.05555 -1.17169 D73 1.92126 -0.05089 -0.13959 0.05064 -0.08917 1.83209 D74 -0.25345 0.00242 -0.15451 0.07110 -0.08329 -0.33673 D75 -2.48919 0.04936 -0.14702 0.07610 -0.07083 -2.56002 D76 -0.10313 -0.00946 -0.20908 0.10433 -0.10484 -0.20797 D77 2.09720 0.01180 -0.21354 0.10738 -0.10616 1.99105 D78 -1.98639 -0.01301 -0.22161 0.10240 -0.11913 -2.10552 Item Value Threshold Converged? Maximum Force 0.156445 0.002500 NO RMS Force 0.025523 0.001667 NO Maximum Displacement 0.761003 0.010000 NO RMS Displacement 0.149593 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536695 0.000000 3 C 2.530142 1.545677 0.000000 4 C 2.910015 2.555232 1.544810 0.000000 5 C 2.416876 2.935192 2.566842 1.542059 0.000000 6 C 3.047101 3.777998 3.279338 2.578828 1.532018 7 O 1.397649 2.370478 3.735202 4.169774 3.609223 8 N 2.446075 1.467232 2.460287 3.067041 3.563523 9 O 3.054910 2.456232 1.432309 2.409243 3.088159 10 O 3.652568 3.108724 2.413543 1.411265 2.442629 11 O 1.417724 2.432790 2.886649 2.458423 1.443345 12 O 3.326865 4.491711 4.400595 3.844015 2.495752 13 P 4.345883 5.632122 5.652192 4.824226 3.317556 14 O 5.310899 6.715535 6.871844 6.199742 4.699409 15 O 5.349936 6.389109 6.058574 4.922865 3.610985 16 O 3.905345 5.181394 5.446904 4.554847 3.056881 17 H 1.099746 2.166291 2.808109 3.286152 2.686575 18 H 2.122523 1.107353 2.166002 3.484651 3.875051 19 H 3.466602 2.168095 1.099970 2.137901 3.472399 20 H 3.830098 3.472422 2.150874 1.097074 2.144696 21 H 3.278983 3.820538 3.458045 2.134376 1.091340 22 H 4.091199 4.653108 3.872038 2.928012 2.164539 23 H 2.970586 3.492949 2.913167 2.718281 2.163502 24 H 1.944544 3.202823 4.449328 4.775990 3.953273 25 H 3.324293 2.059150 2.816380 3.652399 4.417744 26 H 2.509517 2.044654 3.333880 3.851389 4.017408 27 H 3.366680 2.595685 1.964060 3.257148 3.934786 28 H 3.243980 2.734628 2.569009 1.933351 2.602255 29 H 6.152319 7.214798 6.839488 5.749655 4.481181 30 H 2.977908 4.260521 4.667934 3.931313 2.487237 6 7 8 9 10 6 C 0.000000 7 O 4.272312 0.000000 8 N 4.773003 2.728632 0.000000 9 O 3.096624 4.328822 3.719228 0.000000 10 O 3.783134 4.641021 2.924985 3.615532 0.000000 11 O 2.458961 2.278828 2.905600 3.583793 3.034985 12 O 1.434091 4.220966 5.475587 4.180005 4.933216 13 P 2.692746 4.953935 6.348792 5.658338 5.624796 14 O 3.909814 5.699900 7.499030 6.729693 7.055581 15 O 3.002845 6.163798 7.028037 6.079765 5.601307 16 O 3.224981 4.258749 5.546796 5.850217 5.004644 17 H 2.716884 2.064706 3.395084 2.777941 4.327173 18 H 4.445166 2.649558 2.168057 2.585448 4.125906 19 H 4.279310 4.512528 2.599071 2.090279 2.490012 20 H 2.658425 5.160015 4.087965 2.503171 2.036624 21 H 2.158354 4.272539 4.140900 4.096137 2.510406 22 H 1.099447 5.338620 5.574669 3.614412 4.036944 23 H 1.092419 4.263801 4.722967 2.308332 4.093884 24 H 4.355625 0.969056 3.687279 4.844818 5.359822 25 H 5.584859 3.550920 1.018077 4.029180 3.391460 26 H 5.201396 2.240578 1.018683 4.480115 3.703846 27 H 3.932012 4.458894 3.877822 0.970523 4.334975 28 H 4.082796 3.999440 2.200857 3.921196 0.981698 29 H 3.658098 6.961706 7.933684 6.713976 6.494161 30 H 2.929581 3.315312 4.609110 5.166967 4.388244 11 12 13 14 15 11 O 0.000000 12 O 2.776508 0.000000 13 P 3.446694 1.604129 0.000000 14 O 4.637116 2.567562 1.474001 0.000000 15 O 4.248963 2.555730 1.620650 2.601247 0.000000 16 O 2.763398 2.550674 1.624652 2.650193 2.509925 17 H 2.069099 2.839881 4.110634 4.918900 5.195025 18 H 3.341453 5.053801 6.315774 7.258818 7.187821 19 H 3.814568 5.469079 6.679698 7.938550 6.974025 20 H 3.370489 4.073097 5.086554 6.456861 4.906379 21 H 1.999130 2.901128 3.200471 4.663817 3.159966 22 H 3.377434 2.096124 2.993519 4.208557 2.704405 23 H 2.895373 2.011582 3.538845 4.549616 3.982670 24 H 2.625886 3.981623 4.585237 5.112420 5.961475 25 H 3.894886 6.377913 7.324614 8.479242 7.957811 26 H 3.021956 5.665830 6.397170 7.435529 7.239365 27 H 4.193167 4.862524 6.383900 7.354586 6.934540 28 H 2.689295 5.040141 5.659402 7.037696 5.855269 29 H 5.137631 3.088150 2.151494 2.614872 0.973479 30 H 1.860548 2.462861 2.170988 3.246914 3.174337 16 17 18 19 20 16 O 0.000000 17 H 4.083529 0.000000 18 H 6.000541 2.380883 0.000000 19 H 6.394423 3.839295 2.604714 0.000000 20 H 5.086840 3.981677 4.260047 2.545185 0.000000 21 H 2.697039 3.664554 4.836446 4.211377 2.575270 22 H 3.712905 3.791457 5.348155 4.736035 2.610894 23 H 4.149710 2.370126 3.929918 3.918268 2.727065 24 H 3.990978 2.213943 3.397026 5.321243 5.698974 25 H 6.557434 4.162816 2.389789 2.567533 4.558091 26 H 5.452925 3.525364 2.555185 3.594023 4.920808 27 H 6.566942 3.030228 2.303806 2.359568 3.423456 28 H 4.820054 4.108763 3.790497 2.702624 2.836766 29 H 3.309427 5.879080 7.954386 7.764592 5.629110 30 H 0.978774 3.284622 5.078253 5.612682 4.616803 21 22 23 24 25 21 H 0.000000 22 H 2.413827 0.000000 23 H 3.049496 1.758837 0.000000 24 H 4.569301 5.438274 4.387317 0.000000 25 H 5.006259 6.333296 5.422619 4.518540 0.000000 26 H 4.526156 6.092078 5.218011 3.179974 1.645040 27 H 4.973008 4.515505 3.051285 4.987617 4.018931 28 H 2.698092 4.540492 4.405769 4.771449 2.772051 29 H 4.097091 3.238320 4.521214 6.686686 8.856243 30 H 2.359954 3.642160 3.733270 3.145957 5.624170 26 27 28 29 30 26 H 0.000000 27 H 4.587690 0.000000 28 H 2.853182 4.526199 0.000000 29 H 8.149056 7.548638 6.792690 0.000000 30 H 4.493404 5.828712 4.097281 4.030078 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255868 1.251987 0.466518 2 6 0 2.671558 0.656437 0.415795 3 6 0 2.610524 -0.884148 0.525302 4 6 0 1.590466 -1.483495 -0.468028 5 6 0 0.238790 -0.741587 -0.445902 6 6 0 -0.653943 -1.106002 0.744605 7 8 0 1.363129 2.623172 0.217987 8 7 0 3.302715 1.031575 -0.854513 9 8 0 2.234308 -1.292220 1.845699 10 8 0 2.151353 -1.499164 -1.762952 11 8 0 0.434936 0.685213 -0.540844 12 8 0 -1.703804 -0.166233 1.011517 13 15 0 -2.923440 0.147932 0.018027 14 8 0 -4.035928 0.854708 0.677965 15 8 0 -3.326471 -1.289735 -0.612199 16 8 0 -2.227023 0.871939 -1.258809 17 1 0 0.816336 1.064743 1.457070 18 1 0 3.192660 1.048690 1.310681 19 1 0 3.593124 -1.299644 0.257357 20 1 0 1.401909 -2.522141 -0.169312 21 1 0 -0.275522 -0.985938 -1.376922 22 1 0 -1.058519 -2.118799 0.605527 23 1 0 -0.060781 -1.127582 1.661705 24 1 0 0.570030 3.069617 0.550780 25 1 0 4.313841 0.928033 -0.796328 26 1 0 3.101940 2.009933 -1.055065 27 1 0 2.873454 -0.915564 2.471430 28 1 0 2.313712 -0.562011 -2.006088 29 1 0 -4.151806 -1.604540 -0.203075 30 1 0 -1.301360 1.114601 -1.053233 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8694835 0.2982422 0.2744043 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1494.9013270095 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.99760546 A.U. after 13 cycles Convg = 0.4073D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012215290 RMS 0.001872754 Step number 37 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.93D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -22.61436 0.00270 0.00296 0.00504 0.00761 Eigenvalues --- 0.00994 0.01358 0.01406 0.01604 0.02704 Eigenvalues --- 0.03338 0.03463 0.04224 0.04232 0.04530 Eigenvalues --- 0.04845 0.04962 0.05204 0.05308 0.05608 Eigenvalues --- 0.05681 0.05849 0.05958 0.06398 0.06634 Eigenvalues --- 0.07000 0.07404 0.07571 0.08451 0.09412 Eigenvalues --- 0.10724 0.11035 0.11303 0.13041 0.14162 Eigenvalues --- 0.14480 0.14853 0.15219 0.15931 0.16042 Eigenvalues --- 0.16054 0.16175 0.16483 0.16735 0.17253 Eigenvalues --- 0.17428 0.18214 0.18883 0.19401 0.21549 Eigenvalues --- 0.22636 0.23945 0.25510 0.26026 0.26823 Eigenvalues --- 0.28014 0.28670 0.29272 0.32967 0.34348 Eigenvalues --- 0.34398 0.34429 0.34520 0.34595 0.34993 Eigenvalues --- 0.35642 0.37420 0.37617 0.38466 0.40861 Eigenvalues --- 0.41814 0.43982 0.44252 0.45442 0.51242 Eigenvalues --- 0.51580 0.52081 0.56822 0.67328 0.77978 Eigenvalues --- 0.83325 0.98834 1.00199 1.853671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.614364 Eigenvector: 1 R1 0.00709 R2 -0.00685 R3 -0.05047 R4 0.00359 R5 -0.02113 R6 -0.07193 R7 0.03098 R8 -0.02613 R9 0.01204 R10 0.01723 R11 -0.02640 R12 0.09956 R13 0.03162 R14 0.08781 R15 -0.08173 R16 0.02357 R17 0.06735 R18 -0.00355 R19 0.02021 R20 0.04833 R21 -0.04162 R22 -0.08467 R23 0.01842 R24 0.02392 R25 0.51607 R26 -0.11433 R27 0.25747 R28 0.24977 R29 0.01016 R30 0.00293 A1 0.03116 A2 0.01381 A3 0.00121 A4 -0.08073 A5 0.02346 A6 0.01102 A7 -0.00578 A8 0.01413 A9 -0.03251 A10 0.01151 A11 -0.01860 A12 0.02912 A13 -0.04403 A14 0.00277 A15 0.01954 A16 0.00209 A17 -0.02825 A18 0.04720 A19 -0.00669 A20 -0.06827 A21 -0.04203 A22 0.03223 A23 -0.01741 A24 0.10653 A25 -0.14914 A26 0.05512 A27 0.02461 A28 0.09607 A29 0.03791 A30 -0.05761 A31 0.05098 A32 -0.03953 A33 -0.07431 A34 -0.04600 A35 0.07970 A36 0.03227 A37 0.01366 A38 0.07855 A39 0.07710 A40 0.00066 A41 -0.01425 A42 0.10131 A43 -0.05063 A44 -0.20197 A45 0.03140 A46 -0.01907 A47 -0.11479 A48 -0.10020 A49 -0.01093 A50 0.22481 A51 0.01921 A52 -0.03644 D1 0.00889 D2 0.02840 D3 0.05183 D4 -0.06223 D5 -0.04272 D6 -0.01929 D7 -0.03880 D8 -0.01928 D9 0.00414 D10 0.04209 D11 0.05297 D12 0.07671 D13 -0.00338 D14 -0.00628 D15 -0.02117 D16 0.03437 D17 0.05976 D18 -0.01413 D19 0.01325 D20 0.03864 D21 -0.03525 D22 -0.01814 D23 0.00725 D24 -0.06664 D25 0.05156 D26 -0.04428 D27 0.06023 D28 -0.03561 D29 0.06469 D30 -0.03114 D31 -0.00723 D32 -0.02110 D33 0.04525 D34 -0.03029 D35 -0.04416 D36 0.02219 D37 0.01105 D38 -0.00282 D39 0.06353 D40 -0.03846 D41 0.01318 D42 0.02000 D43 -0.03505 D44 0.02157 D45 -0.00630 D46 0.03528 D47 0.09189 D48 0.06403 D49 -0.10187 D50 -0.04525 D51 -0.07312 D52 -0.19411 D53 -0.22971 D54 -0.16668 D55 0.07535 D56 0.02050 D57 -0.00697 D58 0.04079 D59 -0.01406 D60 -0.04152 D61 0.03464 D62 -0.02021 D63 -0.04768 D64 0.01231 D65 -0.06666 D66 -0.00961 D67 -0.06060 D68 -0.00939 D69 -0.06895 D70 -0.08913 D71 0.03021 D72 -0.16813 D73 -0.04929 D74 -0.01215 D75 -0.10089 D76 0.07935 D77 0.01814 D78 0.05802 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.62120 0.00200 0.37681 Cosine: 0.919 > 0.840 Length: 0.672 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.06731663 RMS(Int)= 0.00200874 Iteration 2 RMS(Cart)= 0.00281964 RMS(Int)= 0.00005394 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00005384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90393 -0.00104 -0.00096 -0.00165 -0.00263 2.90130 R2 2.64117 -0.00110 0.00081 -0.00347 -0.00266 2.63851 R3 2.67911 0.00470 -0.00071 0.00787 0.00718 2.68629 R4 2.07822 -0.00078 0.00035 -0.00143 -0.00108 2.07714 R5 2.92091 0.00077 -0.00084 0.00108 0.00021 2.92112 R6 2.77267 -0.00095 -0.00070 -0.00334 -0.00404 2.76863 R7 2.09259 -0.00059 -0.00034 -0.00066 -0.00099 2.09160 R8 2.91927 -0.00007 -0.00097 0.00243 0.00144 2.92071 R9 2.70667 -0.00199 0.00017 -0.00373 -0.00356 2.70311 R10 2.07864 -0.00045 -0.00010 -0.00025 -0.00035 2.07829 R11 2.91407 -0.00006 -0.00002 0.00207 0.00207 2.91614 R12 2.66690 -0.00082 -0.00127 -0.00011 -0.00139 2.66552 R13 2.07317 -0.00052 -0.00027 -0.00016 -0.00043 2.07274 R14 2.89509 0.00346 0.00213 0.00907 0.01120 2.90630 R15 2.72753 0.00016 -0.00171 -0.00155 -0.00322 2.72430 R16 2.06233 0.00128 -0.00101 0.00336 0.00235 2.06468 R17 2.71004 0.00062 -0.00077 -0.00040 -0.00117 2.70887 R18 2.07765 -0.00234 0.00043 -0.00333 -0.00290 2.07475 R19 2.06437 -0.00108 -0.00193 -0.00185 -0.00378 2.06059 R20 1.83125 0.00062 0.00053 0.00091 0.00144 1.83269 R21 1.92389 -0.00082 -0.00030 -0.00145 -0.00175 1.92214 R22 1.92503 -0.00025 -0.00089 -0.00136 -0.00226 1.92278 R23 1.83402 -0.00011 -0.00007 0.00020 0.00014 1.83416 R24 1.85514 -0.00280 -0.00108 -0.00103 -0.00211 1.85303 R25 3.03137 0.00934 0.00004 0.01357 0.01360 3.04497 R26 2.78546 -0.00035 -0.00094 -0.00025 -0.00119 2.78427 R27 3.06258 0.00171 0.00407 0.00017 0.00424 3.06682 R28 3.07015 -0.01222 0.00549 -0.00895 -0.00346 3.06669 R29 1.83961 -0.00215 -0.00055 0.00011 -0.00044 1.83917 R30 1.84961 0.00504 -0.00351 0.00603 0.00251 1.85213 A1 1.87931 0.00202 -0.00149 0.00570 0.00420 1.88352 A2 1.93378 -0.00103 0.00536 -0.00828 -0.00297 1.93081 A3 1.90916 0.00048 0.00006 0.00465 0.00470 1.91386 A4 1.88630 -0.00143 -0.00265 -0.00568 -0.00833 1.87797 A5 1.93679 -0.00037 -0.00103 0.00468 0.00361 1.94040 A6 1.91825 0.00031 -0.00027 -0.00111 -0.00133 1.91692 A7 1.92576 0.00049 -0.00080 -0.00414 -0.00502 1.92074 A8 1.90264 -0.00056 -0.00060 -0.00148 -0.00206 1.90058 A9 1.84375 0.00031 0.00013 0.00468 0.00485 1.84859 A10 1.91045 -0.00024 0.00211 0.00031 0.00244 1.91289 A11 1.89061 -0.00020 -0.00056 0.00266 0.00212 1.89273 A12 1.98960 0.00023 -0.00039 -0.00212 -0.00253 1.98707 A13 1.94681 -0.00021 -0.00319 -0.00538 -0.00863 1.93818 A14 1.93869 0.00003 0.00009 0.00103 0.00112 1.93981 A15 1.90071 0.00024 0.00243 0.00303 0.00548 1.90618 A16 1.88472 0.00075 0.00116 0.00123 0.00240 1.88712 A17 1.86155 -0.00101 -0.00224 -0.00209 -0.00430 1.85725 A18 1.93005 0.00016 0.00164 0.00203 0.00364 1.93370 A19 1.96373 0.00034 -0.00267 -0.00334 -0.00606 1.95767 A20 1.90909 -0.00064 -0.00079 -0.00169 -0.00246 1.90664 A21 1.88149 0.00064 0.00208 0.00352 0.00561 1.88710 A22 1.94644 0.00005 -0.00039 -0.00016 -0.00057 1.94588 A23 1.87647 0.00050 0.00169 0.00704 0.00875 1.88522 A24 1.88350 -0.00091 0.00033 -0.00519 -0.00487 1.87863 A25 1.99049 -0.00133 0.00048 -0.00751 -0.00704 1.98345 A26 1.93429 0.00039 0.00436 -0.00079 0.00357 1.93785 A27 1.86829 0.00062 -0.00281 0.00243 -0.00039 1.86790 A28 1.94491 0.00079 -0.00094 0.00666 0.00577 1.95067 A29 1.91246 0.00030 -0.00087 -0.00023 -0.00110 1.91136 A30 1.80211 -0.00070 -0.00053 0.00005 -0.00050 1.80161 A31 1.99912 -0.00726 -0.01339 -0.00928 -0.02282 1.97630 A32 1.91267 -0.00000 0.00221 -0.00868 -0.00679 1.90588 A33 1.91842 0.00423 0.00067 0.01804 0.01875 1.93717 A34 1.93672 0.00200 0.00172 -0.01066 -0.00926 1.92746 A35 1.82781 0.00110 0.00670 0.00034 0.00723 1.83504 A36 1.86273 0.00058 0.00316 0.01304 0.01620 1.87893 A37 1.90509 -0.00064 -0.00352 0.00173 -0.00179 1.90330 A38 1.93023 0.00027 0.00173 0.00304 0.00474 1.93498 A39 1.90840 -0.00073 0.00077 0.00484 0.00559 1.91399 A40 1.88039 0.00006 0.00362 0.00287 0.00646 1.88685 A41 1.88684 0.00043 -0.00081 0.00192 0.00112 1.88796 A42 1.85707 -0.00295 -0.00063 -0.00672 -0.00734 1.84973 A43 2.01213 -0.00027 -0.00180 -0.00146 -0.00321 2.00892 A44 2.17691 0.00056 -0.02674 0.01726 -0.00948 2.16742 A45 1.97193 -0.00251 0.00192 -0.01306 -0.01111 1.96082 A46 1.82987 0.00314 0.00495 0.00373 0.00879 1.83866 A47 1.82152 -0.00029 -0.00817 0.00195 -0.00625 1.81528 A48 1.99519 0.00082 0.00428 0.00177 0.00609 2.00128 A49 2.05072 0.00108 0.00396 0.00123 0.00513 2.05585 A50 1.76838 -0.00195 -0.00848 0.00646 -0.00203 1.76635 A51 1.91163 -0.00118 -0.00116 -0.00281 -0.00396 1.90767 A52 1.92923 0.00113 -0.00520 0.00649 0.00129 1.93052 D1 -3.03099 0.00041 0.00189 -0.01090 -0.00902 -3.04000 D2 -0.93250 0.00007 0.00361 -0.01399 -0.01037 -0.94287 D3 1.21246 0.00022 0.00288 -0.01457 -0.01168 1.20078 D4 -0.97156 -0.00068 0.00079 -0.01901 -0.01823 -0.98979 D5 1.12693 -0.00102 0.00251 -0.02211 -0.01959 1.10734 D6 -3.01130 -0.00087 0.00178 -0.02269 -0.02089 -3.03219 D7 1.14584 -0.00064 0.00399 -0.02266 -0.01871 1.12713 D8 -3.03886 -0.00097 0.00571 -0.02575 -0.02006 -3.05893 D9 -0.89390 -0.00082 0.00498 -0.02633 -0.02137 -0.91527 D10 -2.78759 -0.00199 -0.05127 0.02833 -0.02297 -2.81057 D11 1.40577 -0.00110 -0.05534 0.03814 -0.01718 1.38859 D12 -0.69869 -0.00036 -0.05273 0.04030 -0.01242 -0.71111 D13 1.06788 -0.00034 -0.01104 0.00974 -0.00135 1.06652 D14 3.12304 0.00067 -0.01142 0.00852 -0.00290 3.12013 D15 -1.04415 -0.00048 -0.01447 0.01004 -0.00443 -1.04858 D16 0.86703 0.00132 0.00655 0.02204 0.02857 0.89560 D17 -1.23659 0.00049 0.00718 0.02342 0.03060 -1.20598 D18 2.91690 0.00011 0.00343 0.01819 0.02160 2.93850 D19 -1.22675 0.00185 0.00646 0.02624 0.03269 -1.19406 D20 2.95281 0.00102 0.00709 0.02762 0.03472 2.98754 D21 0.82312 0.00064 0.00334 0.02239 0.02572 0.84884 D22 2.87746 0.00185 0.00596 0.02690 0.03284 2.91030 D23 0.77385 0.00102 0.00659 0.02829 0.03487 0.80872 D24 -1.35585 0.00063 0.00284 0.02305 0.02587 -1.32998 D25 2.81380 0.00049 0.02398 0.06368 0.08771 2.90150 D26 0.74593 0.00070 0.01797 0.05533 0.07333 0.81926 D27 -1.36149 0.00060 0.02391 0.05790 0.08178 -1.27971 D28 2.85382 0.00082 0.01791 0.04955 0.06741 2.92123 D29 0.75881 0.00033 0.02447 0.06011 0.08459 0.84340 D30 -1.30906 0.00055 0.01846 0.05176 0.07021 -1.23885 D31 -0.82268 -0.00001 -0.00911 -0.01205 -0.02113 -0.84381 D32 1.35076 -0.00017 -0.01207 -0.01590 -0.02795 1.32282 D33 -2.88871 -0.00124 -0.01095 -0.02102 -0.03194 -2.92065 D34 1.31227 0.00040 -0.01024 -0.01334 -0.02358 1.28869 D35 -2.79746 0.00024 -0.01321 -0.01719 -0.03039 -2.82786 D36 -0.75375 -0.00083 -0.01208 -0.02231 -0.03439 -0.78814 D37 -2.89605 0.00044 -0.00892 -0.01144 -0.02036 -2.91642 D38 -0.72261 0.00028 -0.01189 -0.01529 -0.02718 -0.74978 D39 1.32111 -0.00079 -0.01076 -0.02041 -0.03117 1.28993 D40 -1.00034 -0.00034 0.00520 -0.01670 -0.01153 -1.01187 D41 -3.14027 -0.00060 0.00834 -0.01148 -0.00311 3.13980 D42 1.11219 0.00010 0.00946 -0.01080 -0.00135 1.11084 D43 -1.35743 -0.00053 0.00207 0.00108 0.00317 -1.35425 D44 0.85423 -0.00021 0.00488 0.00342 0.00832 0.86254 D45 2.80746 -0.00051 0.00484 0.00439 0.00924 2.81670 D46 2.77301 0.00002 0.00536 0.00591 0.01129 2.78430 D47 -1.29852 0.00034 0.00817 0.00825 0.01643 -1.28209 D48 0.65471 0.00004 0.00813 0.00922 0.01736 0.67207 D49 0.71155 0.00078 0.00415 0.00799 0.01214 0.72369 D50 2.92320 0.00111 0.00696 0.01032 0.01728 2.94049 D51 -1.40675 0.00080 0.00692 0.01129 0.01821 -1.38854 D52 -1.09557 0.00298 0.00681 0.02379 0.03062 -1.06495 D53 1.08793 0.00299 0.00254 0.01815 0.02067 1.10860 D54 -3.13802 0.00307 0.00457 0.02342 0.02800 -3.11002 D55 2.82875 0.00016 0.05693 0.02996 0.08676 2.91551 D56 -1.26493 -0.00269 0.05099 0.00157 0.05260 -1.21233 D57 0.77695 0.00048 0.05654 0.02282 0.07942 0.85637 D58 0.62263 0.00005 0.05137 0.03155 0.08280 0.70542 D59 2.81213 -0.00280 0.04542 0.00316 0.04864 2.86077 D60 -1.42917 0.00037 0.05098 0.02441 0.07545 -1.35371 D61 -1.36080 0.00029 0.05303 0.02790 0.08082 -1.27998 D62 0.82871 -0.00256 0.04709 -0.00049 0.04666 0.87537 D63 2.87059 0.00061 0.05265 0.02076 0.07347 2.94407 D64 -0.99961 0.00077 0.00796 -0.00273 0.00523 -0.99437 D65 1.23701 -0.00007 0.01136 -0.00811 0.00327 1.24028 D66 -2.99482 0.00025 0.00961 -0.00522 0.00441 -2.99041 D67 1.12638 -0.00330 0.01521 -0.04597 -0.03068 1.09570 D68 -1.05047 0.00073 0.02113 -0.01824 0.00273 -1.04774 D69 -3.05405 -0.00147 0.01284 -0.02868 -0.01576 -3.06981 D70 2.86386 0.00058 -0.01980 -0.00421 -0.02408 2.83978 D71 0.68031 -0.00109 -0.03004 -0.00092 -0.03092 0.64940 D72 -1.17169 0.00006 -0.01959 -0.00992 -0.02949 -1.20117 D73 1.83209 0.00048 -0.02927 0.06193 0.03263 1.86473 D74 -0.33673 0.00086 -0.03824 0.07463 0.03642 -0.30031 D75 -2.56002 0.00043 -0.03957 0.06738 0.02781 -2.53221 D76 -0.20797 0.00199 -0.05472 -0.01448 -0.06925 -0.27722 D77 1.99105 -0.00083 -0.05623 -0.02931 -0.08556 1.90549 D78 -2.10552 -0.00063 -0.05496 -0.02126 -0.07615 -2.18167 Item Value Threshold Converged? Maximum Force 0.012215 0.002500 NO RMS Force 0.001873 0.001667 NO Maximum Displacement 0.235811 0.010000 NO RMS Displacement 0.068059 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535304 0.000000 3 C 2.524667 1.545789 0.000000 4 C 2.909082 2.548433 1.545574 0.000000 5 C 2.416165 2.929447 2.563179 1.543155 0.000000 6 C 3.056450 3.781856 3.269797 2.578799 1.537947 7 O 1.396239 2.371839 3.733109 4.165689 3.602512 8 N 2.441418 1.465096 2.460779 3.039959 3.536288 9 O 3.030732 2.455744 1.430425 2.410477 3.070502 10 O 3.637304 3.081258 2.411502 1.410532 2.442491 11 O 1.421522 2.432202 2.888345 2.460972 1.441639 12 O 3.393393 4.549125 4.429843 3.843651 2.481830 13 P 4.430071 5.679461 5.652085 4.774456 3.275146 14 O 5.427148 6.803146 6.900210 6.164735 4.662932 15 O 5.383955 6.366197 5.985766 4.806953 3.540594 16 O 3.969027 5.203795 5.433296 4.500448 3.013789 17 H 1.099175 2.168098 2.796228 3.284713 2.686213 18 H 2.124679 1.106827 2.167301 3.484166 3.878938 19 H 3.466644 2.172110 1.099783 2.135154 3.470017 20 H 3.838279 3.473564 2.155572 1.096844 2.152052 21 H 3.280364 3.814625 3.458044 2.135938 1.092583 22 H 4.088659 4.629172 3.824603 2.895609 2.163610 23 H 2.949582 3.500214 2.935131 2.763773 2.180782 24 H 1.942681 3.206570 4.444945 4.767601 3.939198 25 H 3.331505 2.059778 2.780814 3.570925 4.357723 26 H 2.537511 2.045733 3.342472 3.859046 4.038599 27 H 3.345212 2.601193 1.963198 3.258631 3.920505 28 H 3.214329 2.680601 2.545681 1.926858 2.605196 29 H 6.205915 7.214561 6.786684 5.648225 4.423591 30 H 3.049002 4.319064 4.719448 3.969318 2.522556 6 7 8 9 10 6 C 0.000000 7 O 4.278636 0.000000 8 N 4.759236 2.733664 0.000000 9 O 3.065181 4.308563 3.720609 0.000000 10 O 3.786380 4.619246 2.869098 3.618667 0.000000 11 O 2.467363 2.273870 2.888835 3.564994 3.028176 12 O 1.433471 4.284668 5.497900 4.201403 4.918205 13 P 2.691981 5.058310 6.349565 5.659408 5.547715 14 O 3.900133 5.849211 7.540300 6.758918 6.990126 15 O 3.000083 6.220660 6.951411 6.020163 5.454562 16 O 3.229530 4.343407 5.525838 5.833933 4.920005 17 H 2.725834 2.065547 3.393334 2.743044 4.314272 18 H 4.464449 2.649671 2.164023 2.601053 4.097625 19 H 4.265090 4.519719 2.616367 2.091063 2.493584 20 H 2.667623 5.163597 4.062021 2.524498 2.032295 21 H 2.163685 4.266221 4.109407 4.082761 2.516202 22 H 1.097910 5.339846 5.533825 3.546614 4.019578 23 H 1.090416 4.231174 4.720527 2.310549 4.135119 24 H 4.356908 0.969817 3.690091 4.820806 5.334321 25 H 5.545700 3.592789 1.017150 4.018589 3.260853 26 H 5.233359 2.274484 1.017490 4.482880 3.683332 27 H 3.904324 4.442929 3.893264 0.970595 4.336600 28 H 4.086396 3.964875 2.117758 3.898174 0.980580 29 H 3.667652 7.037998 7.873837 6.680293 6.355267 30 H 2.976809 3.371932 4.637906 5.198762 4.409257 11 12 13 14 15 11 O 0.000000 12 O 2.793081 0.000000 13 P 3.467383 1.611328 0.000000 14 O 4.668045 2.563689 1.473373 0.000000 15 O 4.242706 2.571843 1.622894 2.607736 0.000000 16 O 2.776946 2.548688 1.622823 2.652174 2.508153 17 H 2.071011 2.933716 4.230270 5.074605 5.266673 18 H 3.345430 5.145866 6.406154 7.402544 7.204123 19 H 3.822873 5.491183 6.665246 7.954350 6.873336 20 H 3.377563 4.073599 5.022403 6.403024 4.767461 21 H 1.998184 2.847903 3.091468 4.556236 3.030718 22 H 3.384887 2.087881 2.979126 4.178399 2.692851 23 H 2.882516 2.015030 3.544961 4.549753 3.993031 24 H 2.610939 4.044007 4.711557 5.289214 6.049365 25 H 3.868060 6.392680 7.308991 8.518126 7.838463 26 H 3.056774 5.740493 6.473405 7.553900 7.246689 27 H 4.178710 4.900193 6.410366 7.418725 6.895310 28 H 2.683561 5.035083 5.613614 7.005688 5.750772 29 H 5.140578 3.115630 2.150617 2.614875 0.973246 30 H 1.914432 2.467065 2.171166 3.220869 3.203776 16 17 18 19 20 16 O 0.000000 17 H 4.170957 0.000000 18 H 6.053735 2.395614 0.000000 19 H 6.371627 3.828875 2.599847 0.000000 20 H 5.022109 3.993947 4.272629 2.533565 0.000000 21 H 2.593289 3.666288 4.838036 4.214010 2.575696 22 H 3.717712 3.789029 5.337686 4.676745 2.576123 23 H 4.145188 2.333035 3.949278 3.940788 2.807315 24 H 4.095177 2.217814 3.408698 5.325625 5.700072 25 H 6.518161 4.175824 2.413289 2.532096 4.471275 26 H 5.511641 3.550099 2.528991 3.605156 4.926691 27 H 6.570736 2.995761 2.324923 2.361175 3.440934 28 H 4.767691 4.080240 3.729223 2.688876 2.828889 29 H 3.298959 5.976580 8.000619 7.680486 5.503563 30 H 0.980105 3.358706 5.148150 5.666745 4.652927 21 22 23 24 25 21 H 0.000000 22 H 2.427487 0.000000 23 H 3.068100 1.766519 0.000000 24 H 4.553078 5.442010 4.339674 0.000000 25 H 4.933306 6.250441 5.409419 4.561480 0.000000 26 H 4.549018 6.104124 5.237155 3.214417 1.647190 27 H 4.962464 4.450447 3.043200 4.969622 4.038701 28 H 2.720431 4.531236 4.424097 4.736232 2.621151 29 H 3.976835 3.235030 4.552966 6.795412 8.755773 30 H 2.365925 3.700507 3.753700 3.186745 5.644167 26 27 28 29 30 26 H 0.000000 27 H 4.591187 0.000000 28 H 2.815954 4.499544 0.000000 29 H 8.171708 7.538511 6.694750 0.000000 30 H 4.579323 5.868620 4.133237 4.046932 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328570 1.256204 0.490924 2 6 0 2.715029 0.605981 0.380926 3 6 0 2.591580 -0.929779 0.506100 4 6 0 1.527831 -1.482545 -0.469445 5 6 0 0.206176 -0.688952 -0.400397 6 6 0 -0.661236 -1.040374 0.820003 7 8 0 1.473496 2.621983 0.239677 8 7 0 3.297616 0.947881 -0.919151 9 8 0 2.218870 -1.310949 1.833470 10 8 0 2.056799 -1.492651 -1.776996 11 8 0 0.448726 0.729094 -0.493330 12 8 0 -1.728554 -0.109585 1.042042 13 15 0 -2.933597 0.150407 0.004423 14 8 0 -4.079732 0.828000 0.635352 15 8 0 -3.273000 -1.303123 -0.632632 16 8 0 -2.217814 0.886216 -1.252477 17 1 0 0.915435 1.078621 1.493904 18 1 0 3.296087 0.982152 1.244600 19 1 0 3.546616 -1.394190 0.220180 20 1 0 1.314801 -2.521334 -0.189081 21 1 0 -0.346977 -0.908497 -1.316672 22 1 0 -1.057954 -2.057076 0.700250 23 1 0 -0.071431 -1.021398 1.736943 24 1 0 0.700279 3.091873 0.588796 25 1 0 4.290959 0.730056 -0.939580 26 1 0 3.188833 1.944737 -1.091577 27 1 0 2.887350 -0.965536 2.446561 28 1 0 2.265200 -0.558712 -1.991155 29 1 0 -4.114921 -1.626163 -0.266543 30 1 0 -1.331673 1.219104 -0.998419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8717333 0.2975402 0.2746988 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1495.1774269294 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.99846644 A.U. after 12 cycles Convg = 0.5094D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010578370 RMS 0.001365462 Step number 38 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.82D-01 RLast= 3.64D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -22.60226 0.00273 0.00401 0.00533 0.00676 Eigenvalues --- 0.00991 0.01323 0.01384 0.01577 0.02747 Eigenvalues --- 0.03377 0.03412 0.04019 0.04257 0.04537 Eigenvalues --- 0.04836 0.04981 0.05198 0.05314 0.05548 Eigenvalues --- 0.05688 0.05794 0.05938 0.06420 0.06614 Eigenvalues --- 0.06990 0.07424 0.07637 0.08365 0.09400 Eigenvalues --- 0.10660 0.11138 0.11289 0.12899 0.14154 Eigenvalues --- 0.14546 0.14844 0.15054 0.15882 0.15963 Eigenvalues --- 0.16056 0.16202 0.16547 0.16689 0.17205 Eigenvalues --- 0.17370 0.18027 0.18674 0.19558 0.21150 Eigenvalues --- 0.22096 0.24428 0.25364 0.26031 0.26826 Eigenvalues --- 0.28031 0.28207 0.28776 0.30751 0.34198 Eigenvalues --- 0.34411 0.34437 0.34497 0.34548 0.34799 Eigenvalues --- 0.35485 0.37204 0.37535 0.37931 0.40807 Eigenvalues --- 0.41345 0.43996 0.44247 0.45488 0.51233 Eigenvalues --- 0.51582 0.52358 0.55570 0.62058 0.76050 Eigenvalues --- 0.79596 0.96691 0.99544 1.794481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.602263 Eigenvector: 1 R1 0.00702 R2 -0.00674 R3 -0.05054 R4 0.00359 R5 -0.02121 R6 -0.07195 R7 0.03107 R8 -0.02611 R9 0.01194 R10 0.01728 R11 -0.02631 R12 0.09982 R13 0.03162 R14 0.08758 R15 -0.08144 R16 0.02348 R17 0.06790 R18 -0.00362 R19 0.02026 R20 0.04829 R21 -0.04159 R22 -0.08465 R23 0.01844 R24 0.02418 R25 0.51643 R26 -0.11431 R27 0.25734 R28 0.24947 R29 0.01012 R30 0.00293 A1 0.03113 A2 0.01322 A3 0.00110 A4 -0.08039 A5 0.02311 A6 0.01119 A7 -0.00613 A8 0.01432 A9 -0.03247 A10 0.01171 A11 -0.01858 A12 0.02900 A13 -0.04426 A14 0.00258 A15 0.01921 A16 0.00216 A17 -0.02811 A18 0.04706 A19 -0.00729 A20 -0.06813 A21 -0.04186 A22 0.03205 A23 -0.01719 A24 0.10634 A25 -0.14900 A26 0.05529 A27 0.02446 A28 0.09639 A29 0.03736 A30 -0.05780 A31 0.05051 A32 -0.03987 A33 -0.07403 A34 -0.04638 A35 0.07891 A36 0.03345 A37 0.01367 A38 0.07792 A39 0.07649 A40 -0.00063 A41 -0.01424 A42 0.10135 A43 -0.05046 A44 -0.20133 A45 0.03149 A46 -0.01862 A47 -0.11520 A48 -0.10083 A49 -0.01186 A50 0.22441 A51 0.01919 A52 -0.03650 D1 0.00891 D2 0.02843 D3 0.05194 D4 -0.06223 D5 -0.04271 D6 -0.01919 D7 -0.03898 D8 -0.01946 D9 0.00405 D10 0.04172 D11 0.05326 D12 0.07679 D13 -0.00379 D14 -0.00649 D15 -0.02111 D16 0.03448 D17 0.05985 D18 -0.01418 D19 0.01334 D20 0.03871 D21 -0.03532 D22 -0.01811 D23 0.00726 D24 -0.06677 D25 0.05205 D26 -0.04455 D27 0.06044 D28 -0.03615 D29 0.06509 D30 -0.03150 D31 -0.00715 D32 -0.02069 D33 0.04555 D34 -0.03036 D35 -0.04390 D36 0.02234 D37 0.01084 D38 -0.00270 D39 0.06354 D40 -0.03863 D41 0.01334 D42 0.01993 D43 -0.03482 D44 0.02172 D45 -0.00626 D46 0.03571 D47 0.09225 D48 0.06426 D49 -0.10198 D50 -0.04544 D51 -0.07343 D52 -0.19396 D53 -0.22995 D54 -0.16677 D55 0.07494 D56 0.02061 D57 -0.00799 D58 0.04078 D59 -0.01355 D60 -0.04215 D61 0.03462 D62 -0.01971 D63 -0.04831 D64 0.01210 D65 -0.06599 D66 -0.00950 D67 -0.06029 D68 -0.00980 D69 -0.06965 D70 -0.08941 D71 0.02998 D72 -0.16735 D73 -0.05005 D74 -0.01170 D75 -0.10060 D76 0.07924 D77 0.01835 D78 0.05867 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.57816 -0.07988 0.02180 -0.52008 Cosine: 0.989 > 0.710 Length: 0.990 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.09063944 RMS(Int)= 0.00830279 Iteration 2 RMS(Cart)= 0.00874138 RMS(Int)= 0.00026342 Iteration 3 RMS(Cart)= 0.00023021 RMS(Int)= 0.00013319 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00013319 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90130 -0.00051 -0.00015 -0.00214 -0.00230 2.89900 R2 2.63851 0.00007 -0.00266 -0.00489 -0.00755 2.63096 R3 2.68629 0.00313 0.00509 0.01533 0.02037 2.70666 R4 2.07714 -0.00047 -0.00110 -0.00414 -0.00523 2.07191 R5 2.92112 0.00070 0.00120 0.00333 0.00448 2.92560 R6 2.76863 -0.00008 -0.00125 0.00129 0.00004 2.76867 R7 2.09160 -0.00003 -0.00018 -0.00219 -0.00237 2.08923 R8 2.92071 0.00032 0.00209 0.00388 0.00602 2.92673 R9 2.70311 -0.00166 -0.00217 -0.00323 -0.00540 2.69771 R10 2.07829 -0.00009 -0.00009 -0.00092 -0.00101 2.07728 R11 2.91614 -0.00008 0.00110 0.00033 0.00145 2.91759 R12 2.66552 0.00036 0.00080 -0.00018 0.00063 2.66615 R13 2.07274 -0.00053 0.00012 -0.00041 -0.00028 2.07245 R14 2.90630 0.00020 0.00358 0.00906 0.01264 2.91894 R15 2.72430 0.00081 0.00068 0.00049 0.00121 2.72551 R16 2.06468 -0.00003 0.00262 0.00292 0.00553 2.07022 R17 2.70887 0.00306 0.00005 -0.00089 -0.00085 2.70802 R18 2.07475 -0.00139 -0.00211 -0.00366 -0.00576 2.06899 R19 2.06059 -0.00058 0.00042 -0.00345 -0.00303 2.05756 R20 1.83269 -0.00024 0.00009 -0.00019 -0.00010 1.83259 R21 1.92214 0.00003 -0.00058 -0.00004 -0.00062 1.92151 R22 1.92278 0.00045 -0.00006 0.00034 0.00028 1.92306 R23 1.83416 -0.00009 0.00016 -0.00005 0.00011 1.83427 R24 1.85303 -0.00024 0.00020 0.00202 0.00223 1.85525 R25 3.04497 0.00453 0.00737 0.02006 0.02743 3.07240 R26 2.78427 0.00063 0.00057 -0.00009 0.00048 2.78475 R27 3.06682 -0.00073 -0.00299 -0.00048 -0.00347 3.06336 R28 3.06669 -0.01058 -0.00920 -0.01676 -0.02596 3.04073 R29 1.83917 -0.00176 0.00050 -0.00137 -0.00087 1.83830 R30 1.85213 0.00239 0.00631 0.01398 0.02029 1.87242 A1 1.88352 0.00044 0.00441 0.01052 0.01477 1.89829 A2 1.93081 -0.00089 -0.00894 -0.01595 -0.02503 1.90579 A3 1.91386 0.00043 0.00262 0.00649 0.00883 1.92269 A4 1.87797 0.00030 -0.00115 -0.00798 -0.00890 1.86908 A5 1.94040 -0.00032 0.00342 0.00892 0.01207 1.95248 A6 1.91692 0.00004 -0.00039 -0.00224 -0.00262 1.91431 A7 1.92074 0.00038 -0.00144 -0.00155 -0.00323 1.91751 A8 1.90058 -0.00039 -0.00039 -0.00099 -0.00128 1.89929 A9 1.84859 0.00026 0.00250 0.00595 0.00847 1.85706 A10 1.91289 -0.00023 -0.00163 -0.00317 -0.00482 1.90808 A11 1.89273 -0.00006 0.00193 0.00311 0.00515 1.89787 A12 1.98707 0.00009 -0.00089 -0.00310 -0.00402 1.98305 A13 1.93818 -0.00008 -0.00054 -0.00807 -0.00888 1.92930 A14 1.93981 -0.00011 0.00057 0.00150 0.00212 1.94193 A15 1.90618 -0.00004 -0.00020 0.00140 0.00123 1.90742 A16 1.88712 0.00070 -0.00012 0.00899 0.00902 1.89614 A17 1.85725 -0.00025 0.00050 -0.00829 -0.00779 1.84946 A18 1.93370 -0.00021 -0.00023 0.00408 0.00382 1.93752 A19 1.95767 0.00064 0.00012 -0.00544 -0.00544 1.95223 A20 1.90664 -0.00051 -0.00023 -0.00810 -0.00836 1.89827 A21 1.88710 0.00039 0.00053 0.00398 0.00454 1.89163 A22 1.94588 -0.00009 0.00010 -0.00252 -0.00251 1.94337 A23 1.88522 0.00006 0.00273 0.01160 0.01440 1.89962 A24 1.87863 -0.00051 -0.00336 0.00124 -0.00212 1.87651 A25 1.98345 0.00115 -0.00440 -0.00155 -0.00588 1.97758 A26 1.93785 -0.00047 -0.00392 -0.00687 -0.01089 1.92696 A27 1.86790 0.00026 0.00358 0.00760 0.01123 1.87913 A28 1.95067 -0.00051 0.00417 0.00740 0.01156 1.96223 A29 1.91136 -0.00067 0.00086 -0.00678 -0.00595 1.90541 A30 1.80161 0.00016 0.00029 0.00032 0.00068 1.80229 A31 1.97630 -0.00345 0.00501 -0.03060 -0.02597 1.95033 A32 1.90588 -0.00014 -0.00677 -0.01039 -0.01778 1.88810 A33 1.93717 0.00187 0.00977 0.02020 0.03009 1.96726 A34 1.92746 0.00176 -0.00742 -0.00508 -0.01334 1.91412 A35 1.83504 -0.00015 -0.00504 0.01062 0.00577 1.84082 A36 1.87893 0.00032 0.00487 0.01860 0.02351 1.90245 A37 1.90330 -0.00044 0.00400 0.00696 0.01096 1.91426 A38 1.93498 -0.00042 0.00027 -0.00129 -0.00102 1.93396 A39 1.91399 -0.00069 0.00210 0.00146 0.00355 1.91754 A40 1.88685 0.00019 -0.00136 -0.00209 -0.00345 1.88340 A41 1.88796 0.00035 0.00169 0.00258 0.00427 1.89223 A42 1.84973 -0.00198 -0.00324 -0.01405 -0.01729 1.83244 A43 2.00892 0.00051 0.00055 -0.00306 -0.00296 2.00596 A44 2.16742 0.00424 0.02999 0.02513 0.05512 2.22255 A45 1.96082 -0.00133 -0.00882 -0.01248 -0.02136 1.93945 A46 1.83866 0.00247 -0.00205 0.00854 0.00624 1.84489 A47 1.81528 0.00057 0.00725 0.00104 0.00816 1.82344 A48 2.00128 0.00008 -0.00233 -0.00501 -0.00745 1.99383 A49 2.05585 0.00140 -0.00244 0.00124 -0.00119 2.05465 A50 1.76635 -0.00307 0.01079 0.00975 0.02041 1.78676 A51 1.90767 -0.00100 -0.00066 -0.00326 -0.00392 1.90376 A52 1.93052 0.00055 0.00787 0.00508 0.01295 1.94347 D1 -3.04000 -0.00017 -0.00705 -0.00731 -0.01421 -3.05421 D2 -0.94287 -0.00047 -0.01019 -0.01275 -0.02283 -0.96571 D3 1.20078 -0.00044 -0.00999 -0.01350 -0.02336 1.17743 D4 -0.98979 -0.00006 -0.01082 -0.01964 -0.03032 -1.02011 D5 1.10734 -0.00036 -0.01395 -0.02508 -0.03895 1.06839 D6 -3.03219 -0.00032 -0.01375 -0.02582 -0.03947 -3.07166 D7 1.12713 -0.00031 -0.01539 -0.02849 -0.04392 1.08321 D8 -3.05893 -0.00060 -0.01852 -0.03393 -0.05254 -3.11147 D9 -0.91527 -0.00057 -0.01832 -0.03468 -0.05306 -0.96834 D10 -2.81057 -0.00150 0.05885 0.12217 0.18087 -2.62970 D11 1.38859 -0.00084 0.06765 0.13970 0.20741 1.59600 D12 -0.71111 -0.00089 0.06684 0.14222 0.20916 -0.50195 D13 1.06652 -0.00011 0.01392 0.01845 0.03223 1.09875 D14 3.12013 0.00010 0.01355 0.01754 0.03120 -3.13185 D15 -1.04858 -0.00009 0.01677 0.02217 0.03888 -1.00970 D16 0.89560 0.00061 0.00685 0.02437 0.03130 0.92690 D17 -1.20598 -0.00014 0.00698 0.01742 0.02447 -1.18151 D18 2.93850 0.00023 0.00703 0.01035 0.01740 2.95590 D19 -1.19406 0.00100 0.00926 0.02852 0.03782 -1.15624 D20 2.98754 0.00025 0.00939 0.02158 0.03100 3.01853 D21 0.84884 0.00062 0.00944 0.01450 0.02392 0.87276 D22 2.91030 0.00109 0.01014 0.03239 0.04258 2.95288 D23 0.80872 0.00034 0.01028 0.02544 0.03575 0.84446 D24 -1.32998 0.00070 0.01032 0.01837 0.02867 -1.30131 D25 2.90150 -0.00004 0.01719 -0.00162 0.01565 2.91715 D26 0.81926 0.00043 0.01737 0.00084 0.01829 0.83755 D27 -1.27971 0.00004 0.01418 -0.00604 0.00804 -1.27167 D28 2.92123 0.00051 0.01436 -0.00358 0.01068 2.93191 D29 0.84340 -0.00015 0.01486 -0.00650 0.00838 0.85178 D30 -1.23885 0.00032 0.01504 -0.00404 0.01102 -1.22782 D31 -0.84381 -0.00005 0.00041 -0.01858 -0.01807 -0.86189 D32 1.32282 -0.00009 0.00045 -0.03152 -0.03100 1.29182 D33 -2.92065 -0.00076 -0.00338 -0.03223 -0.03556 -2.95621 D34 1.28869 0.00022 0.00069 -0.01586 -0.01512 1.27357 D35 -2.82786 0.00018 0.00074 -0.02879 -0.02804 -2.85590 D36 -0.78814 -0.00049 -0.00309 -0.02950 -0.03260 -0.82075 D37 -2.91642 0.00020 0.00064 -0.01087 -0.01019 -2.92660 D38 -0.74978 0.00016 0.00068 -0.02381 -0.02311 -0.77289 D39 1.28993 -0.00051 -0.00315 -0.02452 -0.02767 1.26226 D40 -1.01187 -0.00012 -0.01306 -0.07514 -0.08829 -1.10016 D41 3.13980 -0.00041 -0.01266 -0.07200 -0.08456 3.05524 D42 1.11084 -0.00039 -0.01307 -0.06953 -0.08261 1.02823 D43 -1.35425 -0.00025 -0.00021 0.01432 0.01403 -1.34022 D44 0.86254 -0.00041 -0.00146 0.01737 0.01592 0.87846 D45 2.81670 -0.00030 -0.00108 0.01851 0.01738 2.83409 D46 2.78430 0.00002 -0.00007 0.03073 0.03063 2.81493 D47 -1.28209 -0.00014 -0.00132 0.03378 0.03251 -1.24957 D48 0.67207 -0.00003 -0.00094 0.03492 0.03398 0.70605 D49 0.72369 0.00065 0.00227 0.02348 0.02572 0.74941 D50 2.94049 0.00050 0.00102 0.02654 0.02761 2.96809 D51 -1.38854 0.00060 0.00141 0.02767 0.02907 -1.35947 D52 -1.06495 0.00234 0.00925 0.09662 0.10591 -0.95904 D53 1.10860 0.00273 0.00930 0.08209 0.09136 1.19996 D54 -3.11002 0.00243 0.01062 0.09555 0.10616 -3.00386 D55 2.91551 -0.00151 -0.02991 -0.00275 -0.03296 2.88255 D56 -1.21233 -0.00175 -0.04108 -0.03853 -0.07949 -1.29181 D57 0.85637 -0.00032 -0.03338 -0.00994 -0.04336 0.81301 D58 0.70542 -0.00139 -0.02443 0.00168 -0.02292 0.68250 D59 2.86077 -0.00163 -0.03561 -0.03411 -0.06945 2.79133 D60 -1.35371 -0.00020 -0.02791 -0.00552 -0.03332 -1.38703 D61 -1.27998 -0.00090 -0.02760 0.00114 -0.02670 -1.30668 D62 0.87537 -0.00114 -0.03878 -0.03465 -0.07322 0.80214 D63 2.94407 0.00029 -0.03108 -0.00605 -0.03710 2.90697 D64 -0.99437 0.00049 -0.00818 -0.01971 -0.02785 -1.02222 D65 1.24028 0.00125 -0.01391 -0.02140 -0.03535 1.20494 D66 -2.99041 0.00031 -0.01079 -0.02569 -0.03645 -3.02686 D67 1.09570 -0.00110 -0.04333 0.01801 -0.02512 1.07058 D68 -1.04774 0.00024 -0.03249 0.05742 0.02471 -1.02303 D69 -3.06981 -0.00089 -0.03176 0.03230 0.00055 -3.06926 D70 2.83978 0.00094 0.01484 0.06489 0.07979 2.91957 D71 0.64940 -0.00005 0.02499 0.07304 0.09800 0.74739 D72 -1.20117 0.00225 0.01136 0.05914 0.07047 -1.13070 D73 1.86473 0.00045 0.06145 -0.06400 -0.00259 1.86214 D74 -0.30031 0.00027 0.07588 -0.05120 0.02464 -0.27567 D75 -2.53221 0.00072 0.07244 -0.05688 0.01563 -2.51658 D76 -0.27722 0.00197 0.03805 0.20070 0.23891 -0.03831 D77 1.90549 0.00163 0.03075 0.18596 0.21669 2.12218 D78 -2.18167 0.00017 0.03476 0.18799 0.22263 -1.95904 Item Value Threshold Converged? Maximum Force 0.010578 0.002500 NO RMS Force 0.001365 0.001667 YES Maximum Displacement 0.483950 0.010000 NO RMS Displacement 0.093188 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534086 0.000000 3 C 2.522763 1.548162 0.000000 4 C 2.915454 2.545204 1.548759 0.000000 5 C 2.423497 2.926019 2.561755 1.543922 0.000000 6 C 3.056775 3.777380 3.257030 2.580059 1.544636 7 O 1.392242 2.380299 3.737930 4.170387 3.600277 8 N 2.439314 1.465119 2.458577 3.006247 3.501211 9 O 3.014660 2.457200 1.427568 2.418678 3.066446 10 O 3.624007 3.049708 2.407256 1.410863 2.441321 11 O 1.432303 2.418607 2.880070 2.452902 1.442278 12 O 3.342700 4.502432 4.389062 3.827242 2.465687 13 P 4.360621 5.633565 5.649169 4.814043 3.301417 14 O 5.259626 6.665906 6.829164 6.165553 4.654617 15 O 5.431910 6.463464 6.137048 5.003779 3.688778 16 O 3.923283 5.159649 5.416895 4.507856 3.019148 17 H 1.096405 2.171406 2.778378 3.272121 2.673082 18 H 2.129213 1.105575 2.172302 3.488422 3.889496 19 H 3.466691 2.174711 1.099251 2.131577 3.466155 20 H 3.854695 3.477598 2.161637 1.096694 2.163335 21 H 3.294488 3.819777 3.468836 2.147184 1.095511 22 H 4.092166 4.646227 3.852009 2.918173 2.154048 23 H 2.994826 3.535207 2.938459 2.774375 2.206877 24 H 1.946306 3.185998 4.430386 4.809403 4.008571 25 H 3.330356 2.058865 2.772843 3.525495 4.317475 26 H 2.545840 2.048299 3.344114 3.835654 4.015421 27 H 3.386434 2.644785 1.963581 3.265611 3.943248 28 H 3.180024 2.582525 2.476077 1.915975 2.633916 29 H 6.225293 7.296643 6.940677 5.859026 4.570555 30 H 3.004193 4.198581 4.549243 3.747426 2.312910 6 7 8 9 10 6 C 0.000000 7 O 4.268195 0.000000 8 N 4.732234 2.757941 0.000000 9 O 3.043733 4.294290 3.720017 0.000000 10 O 3.793665 4.604085 2.795209 3.623250 0.000000 11 O 2.483130 2.271977 2.843423 3.555633 2.997993 12 O 1.433023 4.214930 5.432000 4.153490 4.903728 13 P 2.742885 4.934060 6.278820 5.649609 5.592139 14 O 3.924319 5.601594 7.386291 6.679852 6.999283 15 O 3.119741 6.206389 7.029956 6.146413 5.679778 16 O 3.256878 4.259543 5.450911 5.811551 4.926134 17 H 2.702374 2.068234 3.394465 2.709963 4.288337 18 H 4.481446 2.655894 2.160301 2.622524 4.062527 19 H 4.249564 4.531881 2.623986 2.090846 2.488546 20 H 2.688871 5.175404 4.027926 2.553499 2.030926 21 H 2.167367 4.270405 4.080833 4.085976 2.537855 22 H 1.094861 5.322949 5.513020 3.588635 4.042183 23 H 1.088811 4.269405 4.736665 2.294251 4.148287 24 H 4.390445 0.969765 3.720127 4.755980 5.380035 25 H 5.515583 3.621347 1.016820 4.022543 3.166578 26 H 5.220209 2.313298 1.017637 4.485425 3.616069 27 H 3.913678 4.492719 3.930306 0.970652 4.330526 28 H 4.107011 3.937097 1.974503 3.839105 0.981758 29 H 3.792070 6.980823 7.940307 6.811301 6.600260 30 H 2.873062 3.387791 4.465019 5.057137 4.152946 11 12 13 14 15 11 O 0.000000 12 O 2.773059 0.000000 13 P 3.437287 1.625844 0.000000 14 O 4.577860 2.557681 1.473628 0.000000 15 O 4.320016 2.588046 1.621058 2.600147 0.000000 16 O 2.749067 2.557415 1.609084 2.639483 2.516925 17 H 2.076387 2.864937 4.143514 4.889498 5.272479 18 H 3.344556 5.119896 6.366844 7.258089 7.302204 19 H 3.812257 5.451455 6.670583 7.893816 7.046159 20 H 3.381303 4.089210 5.108648 6.470279 5.010009 21 H 2.001334 2.837976 3.136492 4.589818 3.197765 22 H 3.376546 2.075708 3.019496 4.231388 2.804431 23 H 2.936613 2.017791 3.580487 4.542951 4.083857 24 H 2.711010 4.032942 4.669488 5.097544 6.096718 25 H 3.821978 6.327968 7.243350 8.369520 7.928200 26 H 3.023346 5.684584 6.391236 7.377505 7.302243 27 H 4.214891 4.892867 6.428106 7.359216 7.032773 28 H 2.675894 5.036857 5.680842 7.018731 6.001427 29 H 5.200047 3.127552 2.145917 2.597141 0.972786 30 H 1.786557 2.464358 2.175307 3.296299 3.136033 16 17 18 19 20 16 O 0.000000 17 H 4.118208 0.000000 18 H 6.015975 2.427748 0.000000 19 H 6.358802 3.813702 2.594409 0.000000 20 H 5.055077 3.995754 4.289981 2.521667 0.000000 21 H 2.613302 3.656079 4.852377 4.224648 2.586055 22 H 3.701012 3.777223 5.384324 4.703551 2.633507 23 H 4.179092 2.360633 4.010434 3.934002 2.822936 24 H 4.151090 2.182907 3.339950 5.312376 5.745240 25 H 6.442725 4.182062 2.410593 2.530223 4.421523 26 H 5.432803 3.568491 2.523926 3.611506 4.903152 27 H 6.584467 3.036208 2.396719 2.335630 3.447694 28 H 4.825434 4.032670 3.612524 2.604472 2.817372 29 H 3.297713 5.952013 8.080268 7.863485 5.780320 30 H 0.990844 3.344943 5.075735 5.479710 4.438084 21 22 23 24 25 21 H 0.000000 22 H 2.387636 0.000000 23 H 3.083178 1.777788 0.000000 24 H 4.657099 5.468238 4.379739 0.000000 25 H 4.896700 6.232127 5.421054 4.577863 0.000000 26 H 4.529267 6.087907 5.272220 3.266693 1.644979 27 H 4.987072 4.507411 3.065348 4.943964 4.072064 28 H 2.808844 4.566191 4.435121 4.782840 2.443296 29 H 4.146897 3.388746 4.641588 6.782647 8.838768 30 H 2.103736 3.514955 3.707961 3.425147 5.460867 26 27 28 29 30 26 H 0.000000 27 H 4.640054 0.000000 28 H 2.704174 4.429550 0.000000 29 H 8.205968 7.674049 6.949751 0.000000 30 H 4.459574 5.796490 3.957642 3.996701 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271350 1.251350 0.498217 2 6 0 2.679927 0.653986 0.386484 3 6 0 2.610939 -0.886160 0.527888 4 6 0 1.589504 -1.478662 -0.474242 5 6 0 0.236024 -0.737751 -0.420976 6 6 0 -0.625755 -1.126346 0.800594 7 8 0 1.344813 2.620194 0.254886 8 7 0 3.235726 0.996021 -0.925260 9 8 0 2.228173 -1.268144 1.849072 10 8 0 2.147521 -1.436360 -1.769373 11 8 0 0.438236 0.686778 -0.520936 12 8 0 -1.696741 -0.197924 1.011720 13 15 0 -2.917148 0.147764 -0.005371 14 8 0 -3.974562 0.915744 0.675555 15 8 0 -3.408606 -1.277365 -0.601445 16 8 0 -2.201120 0.825047 -1.277276 17 1 0 0.845988 1.034251 1.485152 18 1 0 3.260527 1.062821 1.233865 19 1 0 3.584710 -1.319449 0.258848 20 1 0 1.426483 -2.532790 -0.219339 21 1 0 -0.311352 -0.978933 -1.338775 22 1 0 -1.034447 -2.126936 0.625921 23 1 0 -0.058962 -1.132218 1.730229 24 1 0 0.641771 3.076750 0.742467 25 1 0 4.233565 0.802943 -0.956254 26 1 0 3.103065 1.988092 -1.109057 27 1 0 2.911744 -0.962648 2.466783 28 1 0 2.396645 -0.496909 -1.907994 29 1 0 -4.263006 -1.512276 -0.200033 30 1 0 -1.223234 0.906433 -1.139849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8715434 0.2989466 0.2764757 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1496.7162165214 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.99712804 A.U. after 12 cycles Convg = 0.6635D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015675676 RMS 0.002661448 Step number 39 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.56D-01 RLast= 6.53D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -22.61699 0.00284 0.00466 0.00566 0.00748 Eigenvalues --- 0.01001 0.01297 0.01420 0.01814 0.02748 Eigenvalues --- 0.03355 0.03387 0.04083 0.04541 0.04634 Eigenvalues --- 0.04994 0.05034 0.05199 0.05535 0.05738 Eigenvalues --- 0.05812 0.05916 0.06162 0.06451 0.06818 Eigenvalues --- 0.07062 0.07404 0.07905 0.08967 0.09554 Eigenvalues --- 0.10633 0.11222 0.11465 0.12804 0.13909 Eigenvalues --- 0.14559 0.14790 0.15050 0.15823 0.15964 Eigenvalues --- 0.16045 0.16219 0.16575 0.16940 0.17129 Eigenvalues --- 0.17736 0.18388 0.19307 0.19930 0.21766 Eigenvalues --- 0.22791 0.24809 0.25265 0.25998 0.26855 Eigenvalues --- 0.28090 0.28726 0.29203 0.30919 0.34171 Eigenvalues --- 0.34413 0.34432 0.34503 0.34547 0.34788 Eigenvalues --- 0.35574 0.37093 0.37536 0.37881 0.40930 Eigenvalues --- 0.41276 0.43996 0.44267 0.45478 0.51276 Eigenvalues --- 0.51590 0.52341 0.56763 0.60748 0.75547 Eigenvalues --- 0.79196 0.95919 0.99536 1.803741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.616989 Eigenvector: 1 R1 0.00677 R2 -0.00675 R3 -0.05019 R4 0.00354 R5 -0.02130 R6 -0.07202 R7 0.03108 R8 -0.02602 R9 0.01177 R10 0.01727 R11 -0.02613 R12 0.09990 R13 0.03158 R14 0.08769 R15 -0.08130 R16 0.02352 R17 0.06819 R18 -0.00379 R19 0.02021 R20 0.04831 R21 -0.04162 R22 -0.08466 R23 0.01845 R24 0.02413 R25 0.51735 R26 -0.11431 R27 0.25741 R28 0.24848 R29 0.00994 R30 0.00328 A1 0.03095 A2 0.01229 A3 0.00070 A4 -0.08002 A5 0.02235 A6 0.01194 A7 -0.00657 A8 0.01455 A9 -0.03228 A10 0.01202 A11 -0.01834 A12 0.02878 A13 -0.04446 A14 0.00255 A15 0.01878 A16 0.00239 A17 -0.02832 A18 0.04705 A19 -0.00790 A20 -0.06808 A21 -0.04148 A22 0.03165 A23 -0.01688 A24 0.10582 A25 -0.14868 A26 0.05527 A27 0.02426 A28 0.09651 A29 0.03761 A30 -0.05819 A31 0.04937 A32 -0.04003 A33 -0.07367 A34 -0.04694 A35 0.07803 A36 0.03493 A37 0.01364 A38 0.07792 A39 0.07645 A40 -0.00064 A41 -0.01420 A42 0.10116 A43 -0.05021 A44 -0.20101 A45 0.03045 A46 -0.01843 A47 -0.11590 A48 -0.10182 A49 -0.01247 A50 0.22367 A51 0.01909 A52 -0.03650 D1 0.00911 D2 0.02871 D3 0.05234 D4 -0.06241 D5 -0.04280 D6 -0.01918 D7 -0.03951 D8 -0.01990 D9 0.00373 D10 0.04068 D11 0.05363 D12 0.07727 D13 -0.00516 D14 -0.00633 D15 -0.02107 D16 0.03470 D17 0.06004 D18 -0.01413 D19 0.01351 D20 0.03886 D21 -0.03531 D22 -0.01807 D23 0.00728 D24 -0.06690 D25 0.05236 D26 -0.04428 D27 0.06029 D28 -0.03634 D29 0.06508 D30 -0.03155 D31 -0.00694 D32 -0.02002 D33 0.04604 D34 -0.03051 D35 -0.04359 D36 0.02247 D37 0.01053 D38 -0.00255 D39 0.06351 D40 -0.03880 D41 0.01351 D42 0.01983 D43 -0.03518 D44 0.02237 D45 -0.00587 D46 0.03562 D47 0.09318 D48 0.06494 D49 -0.10279 D50 -0.04523 D51 -0.07347 D52 -0.19383 D53 -0.23005 D54 -0.16635 D55 0.07465 D56 0.02052 D57 -0.00929 D58 0.04128 D59 -0.01286 D60 -0.04266 D61 0.03504 D62 -0.01910 D63 -0.04890 D64 0.01229 D65 -0.06602 D66 -0.00931 D67 -0.05966 D68 -0.00991 D69 -0.07008 D70 -0.08961 D71 0.02952 D72 -0.16606 D73 -0.05046 D74 -0.01256 D75 -0.09928 D76 0.08004 D77 0.01835 D78 0.05862 Cosine: 0.938 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.06962234 RMS(Int)= 0.00194754 Iteration 2 RMS(Cart)= 0.00321586 RMS(Int)= 0.00002741 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00002685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002685 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89900 -0.00008 0.00000 -0.00084 -0.00084 2.89816 R2 2.63096 0.00071 0.00000 0.00340 0.00340 2.63435 R3 2.70666 -0.00056 0.00000 -0.00174 -0.00173 2.70493 R4 2.07191 0.00015 0.00000 0.00029 0.00029 2.07220 R5 2.92560 0.00042 0.00000 0.00187 0.00186 2.92746 R6 2.76867 0.00115 0.00000 -0.00005 -0.00005 2.76863 R7 2.08923 0.00021 0.00000 0.00143 0.00143 2.09066 R8 2.92673 0.00088 0.00000 -0.00072 -0.00072 2.92601 R9 2.69771 -0.00097 0.00000 -0.00215 -0.00215 2.69556 R10 2.07728 0.00032 0.00000 0.00079 0.00079 2.07808 R11 2.91759 -0.00033 0.00000 -0.00261 -0.00260 2.91498 R12 2.66615 0.00135 0.00000 0.00221 0.00221 2.66835 R13 2.07245 -0.00040 0.00000 -0.00073 -0.00073 2.07172 R14 2.91894 -0.00137 0.00000 -0.00641 -0.00641 2.91253 R15 2.72551 -0.00279 0.00000 -0.00306 -0.00305 2.72246 R16 2.07022 -0.00165 0.00000 -0.00300 -0.00300 2.06722 R17 2.70802 0.00704 0.00000 0.00564 0.00564 2.71366 R18 2.06899 0.00113 0.00000 0.00312 0.00312 2.07210 R19 2.05756 -0.00034 0.00000 -0.00114 -0.00114 2.05642 R20 1.83259 -0.00100 0.00000 -0.00112 -0.00112 1.83147 R21 1.92151 0.00072 0.00000 0.00065 0.00065 1.92216 R22 1.92306 0.00068 0.00000 0.00055 0.00055 1.92361 R23 1.83427 -0.00029 0.00000 -0.00033 -0.00033 1.83394 R24 1.85525 0.00216 0.00000 0.00175 0.00175 1.85701 R25 3.07240 -0.00377 0.00000 -0.00630 -0.00630 3.06610 R26 2.78475 0.00029 0.00000 -0.00012 -0.00012 2.78463 R27 3.06336 0.00134 0.00000 0.00189 0.00189 3.06525 R28 3.04073 -0.00480 0.00000 -0.00363 -0.00363 3.03710 R29 1.83830 -0.00131 0.00000 -0.00306 -0.00306 1.83524 R30 1.87242 -0.00490 0.00000 -0.00645 -0.00645 1.86597 A1 1.89829 -0.00062 0.00000 -0.00046 -0.00046 1.89783 A2 1.90579 0.00049 0.00000 0.00495 0.00494 1.91072 A3 1.92269 0.00047 0.00000 -0.00106 -0.00106 1.92163 A4 1.86908 0.00107 0.00000 0.00243 0.00243 1.87151 A5 1.95248 -0.00018 0.00000 -0.00259 -0.00259 1.94988 A6 1.91431 -0.00119 0.00000 -0.00297 -0.00297 1.91134 A7 1.91751 -0.00079 0.00000 0.00042 0.00039 1.91790 A8 1.89929 0.00017 0.00000 -0.00009 -0.00008 1.89922 A9 1.85706 0.00043 0.00000 0.00046 0.00047 1.85753 A10 1.90808 0.00057 0.00000 0.00336 0.00337 1.91144 A11 1.89787 0.00042 0.00000 -0.00453 -0.00452 1.89335 A12 1.98305 -0.00083 0.00000 0.00030 0.00030 1.98335 A13 1.92930 0.00044 0.00000 0.00375 0.00372 1.93302 A14 1.94193 -0.00037 0.00000 -0.00424 -0.00424 1.93769 A15 1.90742 -0.00029 0.00000 -0.00161 -0.00161 1.90580 A16 1.89614 -0.00002 0.00000 -0.00149 -0.00148 1.89466 A17 1.84946 0.00064 0.00000 0.00356 0.00357 1.85303 A18 1.93752 -0.00034 0.00000 0.00048 0.00047 1.93799 A19 1.95223 -0.00087 0.00000 0.00039 0.00038 1.95262 A20 1.89827 0.00187 0.00000 0.00284 0.00285 1.90112 A21 1.89163 0.00013 0.00000 -0.00195 -0.00195 1.88968 A22 1.94337 -0.00057 0.00000 -0.00072 -0.00072 1.94264 A23 1.89962 0.00018 0.00000 -0.00241 -0.00241 1.89721 A24 1.87651 -0.00074 0.00000 0.00185 0.00185 1.87836 A25 1.97758 0.00126 0.00000 0.00914 0.00914 1.98672 A26 1.92696 0.00034 0.00000 -0.00226 -0.00230 1.92467 A27 1.87913 -0.00047 0.00000 -0.00315 -0.00314 1.87599 A28 1.96223 -0.00045 0.00000 0.00115 0.00114 1.96337 A29 1.90541 -0.00071 0.00000 -0.00647 -0.00646 1.89895 A30 1.80229 -0.00015 0.00000 0.00036 0.00036 1.80265 A31 1.95033 0.01568 0.00000 0.02637 0.02632 1.97666 A32 1.88810 -0.00600 0.00000 -0.00458 -0.00477 1.88333 A33 1.96726 -0.00181 0.00000 -0.00930 -0.00930 1.95796 A34 1.91412 -0.00186 0.00000 0.00547 0.00536 1.91948 A35 1.84082 -0.00751 0.00000 -0.00941 -0.00934 1.83148 A36 1.90245 0.00139 0.00000 -0.00883 -0.00891 1.89353 A37 1.91426 -0.00131 0.00000 -0.00595 -0.00595 1.90831 A38 1.93396 -0.00080 0.00000 -0.00119 -0.00119 1.93277 A39 1.91754 -0.00063 0.00000 -0.00355 -0.00355 1.91399 A40 1.88340 0.00032 0.00000 0.00256 0.00256 1.88596 A41 1.89223 -0.00012 0.00000 -0.00121 -0.00121 1.89102 A42 1.83244 0.00150 0.00000 0.00229 0.00229 1.83473 A43 2.00596 0.00046 0.00000 -0.00193 -0.00193 2.00402 A44 2.22255 0.00400 0.00000 -0.00881 -0.00881 2.21373 A45 1.93945 0.00274 0.00000 0.01035 0.01033 1.94979 A46 1.84489 -0.00537 0.00000 -0.01214 -0.01213 1.83276 A47 1.82344 0.00472 0.00000 0.00955 0.00954 1.83297 A48 1.99383 0.00087 0.00000 -0.00332 -0.00331 1.99052 A49 2.05465 -0.00581 0.00000 -0.00579 -0.00585 2.04881 A50 1.78676 0.00291 0.00000 0.00064 0.00066 1.78743 A51 1.90376 -0.00061 0.00000 0.00099 0.00099 1.90474 A52 1.94347 0.00292 0.00000 0.01353 0.01353 1.95700 D1 -3.05421 -0.00023 0.00000 0.00607 0.00607 -3.04814 D2 -0.96571 0.00009 0.00000 0.01037 0.01036 -0.95534 D3 1.17743 -0.00056 0.00000 0.01095 0.01096 1.18838 D4 -1.02011 0.00097 0.00000 0.01146 0.01147 -1.00864 D5 1.06839 0.00129 0.00000 0.01576 0.01577 1.08416 D6 -3.07166 0.00064 0.00000 0.01635 0.01636 -3.05530 D7 1.08321 0.00010 0.00000 0.01027 0.01027 1.09348 D8 -3.11147 0.00042 0.00000 0.01456 0.01456 -3.09691 D9 -0.96834 -0.00022 0.00000 0.01515 0.01515 -0.95318 D10 -2.62970 -0.00161 0.00000 -0.05472 -0.05472 -2.68442 D11 1.59600 -0.00245 0.00000 -0.06166 -0.06165 1.53435 D12 -0.50195 -0.00157 0.00000 -0.05804 -0.05804 -0.55999 D13 1.09875 0.00020 0.00000 0.00134 0.00132 1.10007 D14 -3.13185 0.00032 0.00000 0.00476 0.00476 -3.12708 D15 -1.00970 0.00006 0.00000 0.00138 0.00138 -1.00832 D16 0.92690 -0.00049 0.00000 -0.01443 -0.01443 0.91248 D17 -1.18151 -0.00052 0.00000 -0.01224 -0.01224 -1.19375 D18 2.95590 0.00036 0.00000 -0.00890 -0.00891 2.94700 D19 -1.15624 -0.00056 0.00000 -0.01663 -0.01663 -1.17287 D20 3.01853 -0.00059 0.00000 -0.01444 -0.01444 3.00409 D21 0.87276 0.00029 0.00000 -0.01110 -0.01111 0.86165 D22 2.95288 -0.00018 0.00000 -0.01621 -0.01621 2.93667 D23 0.84446 -0.00021 0.00000 -0.01403 -0.01402 0.83044 D24 -1.30131 0.00067 0.00000 -0.01069 -0.01069 -1.31200 D25 2.91715 -0.00020 0.00000 -0.00776 -0.00775 2.90940 D26 0.83755 0.00030 0.00000 -0.00793 -0.00792 0.82963 D27 -1.27167 -0.00072 0.00000 -0.00530 -0.00532 -1.27699 D28 2.93191 -0.00022 0.00000 -0.00547 -0.00548 2.92643 D29 0.85178 -0.00033 0.00000 -0.00847 -0.00847 0.84330 D30 -1.22782 0.00017 0.00000 -0.00864 -0.00864 -1.23646 D31 -0.86189 -0.00014 0.00000 0.00395 0.00397 -0.85792 D32 1.29182 -0.00013 0.00000 0.00531 0.00532 1.29714 D33 -2.95621 0.00008 0.00000 0.00798 0.00799 -2.94822 D34 1.27357 -0.00032 0.00000 0.00009 0.00009 1.27366 D35 -2.85590 -0.00031 0.00000 0.00144 0.00144 -2.85446 D36 -0.82075 -0.00010 0.00000 0.00412 0.00412 -0.81663 D37 -2.92660 -0.00039 0.00000 0.00183 0.00184 -2.92477 D38 -0.77289 -0.00038 0.00000 0.00319 0.00319 -0.76970 D39 1.26226 -0.00017 0.00000 0.00586 0.00586 1.26812 D40 -1.10016 0.00025 0.00000 0.02087 0.02087 -1.07930 D41 3.05524 -0.00006 0.00000 0.01990 0.01991 3.07515 D42 1.02823 -0.00062 0.00000 0.01620 0.01620 1.04443 D43 -1.34022 -0.00021 0.00000 -0.00066 -0.00066 -1.34089 D44 0.87846 0.00046 0.00000 0.00628 0.00628 0.88474 D45 2.83409 0.00021 0.00000 0.00391 0.00391 2.83800 D46 2.81493 -0.00160 0.00000 -0.00410 -0.00410 2.81083 D47 -1.24957 -0.00093 0.00000 0.00284 0.00284 -1.24673 D48 0.70605 -0.00118 0.00000 0.00048 0.00048 0.70653 D49 0.74941 -0.00046 0.00000 -0.00443 -0.00443 0.74498 D50 2.96809 0.00021 0.00000 0.00251 0.00251 2.97060 D51 -1.35947 -0.00004 0.00000 0.00015 0.00015 -1.35932 D52 -0.95904 0.00122 0.00000 -0.02981 -0.02980 -0.98884 D53 1.19996 0.00104 0.00000 -0.02781 -0.02781 1.17215 D54 -3.00386 0.00047 0.00000 -0.03001 -0.03002 -3.03388 D55 2.88255 -0.00259 0.00000 -0.02781 -0.02784 2.85471 D56 -1.29181 0.00086 0.00000 -0.00768 -0.00768 -1.29949 D57 0.81301 -0.00261 0.00000 -0.02772 -0.02767 0.78535 D58 0.68250 -0.00372 0.00000 -0.03322 -0.03326 0.64925 D59 2.79133 -0.00027 0.00000 -0.01308 -0.01310 2.77823 D60 -1.38703 -0.00375 0.00000 -0.03312 -0.03308 -1.42012 D61 -1.30668 -0.00286 0.00000 -0.03039 -0.03043 -1.33711 D62 0.80214 0.00059 0.00000 -0.01025 -0.01027 0.79188 D63 2.90697 -0.00288 0.00000 -0.03029 -0.03025 2.87672 D64 -1.02222 -0.00074 0.00000 -0.00808 -0.00807 -1.03029 D65 1.20494 0.00087 0.00000 0.00324 0.00323 1.20817 D66 -3.02686 -0.00027 0.00000 -0.00366 -0.00366 -3.03052 D67 1.07058 -0.00558 0.00000 -0.03464 -0.03454 1.03605 D68 -1.02303 -0.00689 0.00000 -0.04948 -0.04958 -1.07261 D69 -3.06926 -0.00351 0.00000 -0.03672 -0.03672 -3.10597 D70 2.91957 -0.00828 0.00000 -0.06674 -0.06680 2.85277 D71 0.74739 -0.00746 0.00000 -0.06089 -0.06090 0.68650 D72 -1.13070 -0.01051 0.00000 -0.06083 -0.06076 -1.19146 D73 1.86214 -0.00131 0.00000 0.05239 0.05241 1.91455 D74 -0.27567 -0.00148 0.00000 0.05006 0.05005 -0.22562 D75 -2.51658 0.00316 0.00000 0.05904 0.05904 -2.45754 D76 -0.03831 -0.00690 0.00000 -0.07670 -0.07669 -0.11500 D77 2.12218 -0.00336 0.00000 -0.05929 -0.05931 2.06287 D78 -1.95904 -0.00367 0.00000 -0.06690 -0.06689 -2.02593 Item Value Threshold Converged? Maximum Force 0.015676 0.002500 NO RMS Force 0.002661 0.001667 NO Maximum Displacement 0.346614 0.010000 NO RMS Displacement 0.070027 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533640 0.000000 3 C 2.523548 1.549146 0.000000 4 C 2.912594 2.548975 1.548378 0.000000 5 C 2.419869 2.928358 2.560630 1.542543 0.000000 6 C 3.053891 3.779071 3.263226 2.583799 1.541246 7 O 1.394039 2.380963 3.739882 4.170012 3.600319 8 N 2.438859 1.465094 2.462300 3.024546 3.520655 9 O 3.017990 2.453552 1.426430 2.416179 3.063594 10 O 3.622447 3.060459 2.410312 1.412030 2.440503 11 O 1.431385 2.421729 2.878949 2.448496 1.440664 12 O 3.337875 4.499760 4.391668 3.842337 2.487000 13 P 4.309056 5.598736 5.635216 4.820677 3.304720 14 O 5.285061 6.690617 6.848192 6.190827 4.684958 15 O 5.313124 6.357073 6.057220 4.919597 3.586831 16 O 3.820815 5.107655 5.423698 4.577427 3.082849 17 H 1.096559 2.170360 2.783093 3.270362 2.666128 18 H 2.129731 1.106331 2.170343 3.488205 3.885600 19 H 3.466114 2.174694 1.099671 2.134285 3.466915 20 H 3.850433 3.478619 2.159565 1.096306 2.160054 21 H 3.290597 3.823191 3.465272 2.142468 1.093924 22 H 4.090397 4.651687 3.862667 2.923820 2.148722 23 H 3.004112 3.535957 2.934568 2.761873 2.196845 24 H 1.943561 3.194189 4.435646 4.793605 3.980774 25 H 3.328990 2.058295 2.778737 3.549621 4.339155 26 H 2.539250 2.046057 3.345453 3.848847 4.029213 27 H 3.377010 2.629732 1.961642 3.263526 3.934655 28 H 3.177987 2.608243 2.495855 1.919239 2.621956 29 H 6.145685 7.222425 6.884626 5.781900 4.482095 30 H 2.882846 4.163444 4.609368 3.911760 2.485549 6 7 8 9 10 6 C 0.000000 7 O 4.265766 0.000000 8 N 4.746317 2.752143 0.000000 9 O 3.052057 4.298604 3.718407 0.000000 10 O 3.794721 4.604761 2.824188 3.623589 0.000000 11 O 2.479895 2.274707 2.856819 3.556596 2.991958 12 O 1.436006 4.210708 5.450438 4.146017 4.924173 13 P 2.736508 4.869924 6.265201 5.632988 5.602560 14 O 3.922272 5.635251 7.436759 6.683817 7.034562 15 O 3.069297 6.072739 6.919729 6.100001 5.570689 16 O 3.289259 4.103016 5.432235 5.804760 5.016155 17 H 2.696716 2.068141 3.393510 2.718754 4.288001 18 H 4.473223 2.662219 2.161076 2.608547 4.075013 19 H 4.258363 4.531421 2.622697 2.090509 2.494340 20 H 2.692180 5.173731 4.044590 2.547247 2.032978 21 H 2.158446 4.271310 4.105630 4.079925 2.532989 22 H 1.096510 5.320685 5.531175 3.603439 4.042222 23 H 1.088208 4.282685 4.744808 2.293058 4.136886 24 H 4.365990 0.969175 3.713440 4.772441 5.359526 25 H 5.531298 3.613975 1.017166 4.018512 3.208396 26 H 5.225844 2.299455 1.017928 4.480747 3.641215 27 H 3.914597 4.482781 3.915541 0.970478 4.333195 28 H 4.098975 3.935081 2.021162 3.853890 0.982686 29 H 3.760808 6.888320 7.852157 6.797242 6.486672 30 H 2.971107 3.169965 4.475139 5.088318 4.349734 11 12 13 14 15 11 O 0.000000 12 O 2.790499 0.000000 13 P 3.409550 1.622512 0.000000 14 O 4.621102 2.563806 1.473563 0.000000 15 O 4.185745 2.574252 1.622059 2.598173 0.000000 16 O 2.710704 2.562663 1.607163 2.633101 2.516884 17 H 2.073592 2.841137 4.078543 4.892480 5.174732 18 H 3.346716 5.098579 6.314370 7.266162 7.196457 19 H 3.810106 5.457136 6.663130 7.915412 6.969673 20 H 3.376126 4.101792 5.127835 6.485444 4.958179 21 H 1.999113 2.869778 3.163648 4.631458 3.077219 22 H 3.370367 2.083362 3.035910 4.217049 2.786813 23 H 2.941223 2.012918 3.571116 4.544827 4.054781 24 H 2.681306 3.996523 4.551599 5.089372 5.927197 25 H 3.835565 6.344247 7.232808 8.417197 7.826536 26 H 3.032514 5.694454 6.361192 7.425025 7.173974 27 H 4.206087 4.869706 6.392542 7.348209 6.979320 28 H 2.657101 5.043646 5.659694 7.041385 5.852800 29 H 5.093525 3.136773 2.146376 2.588804 0.971169 30 H 1.791400 2.490538 2.180261 3.277023 3.168369 16 17 18 19 20 16 O 0.000000 17 H 3.996313 0.000000 18 H 5.931742 2.421654 0.000000 19 H 6.381069 3.818353 2.595315 0.000000 20 H 5.154464 3.991937 4.284588 2.525170 0.000000 21 H 2.757330 3.647708 4.851016 4.223024 2.579305 22 H 3.785870 3.774892 5.381008 4.718350 2.641554 23 H 4.183119 2.374037 4.001624 3.930003 2.801443 24 H 3.901455 2.189325 3.368279 5.318283 5.729134 25 H 6.434277 4.179126 2.407826 2.533247 4.444803 26 H 5.374814 3.559314 2.525151 3.610786 4.915286 27 H 6.542837 3.031297 2.368500 2.339831 3.446483 28 H 4.856252 4.033160 3.645996 2.632643 2.822013 29 H 3.280663 5.900823 8.013205 7.805925 5.725984 30 H 0.987429 3.195724 4.989326 5.560714 4.634465 21 22 23 24 25 21 H 0.000000 22 H 2.370670 0.000000 23 H 3.068140 1.772972 0.000000 24 H 4.620491 5.441409 4.389381 0.000000 25 H 4.925691 6.254493 5.426641 4.575229 0.000000 26 H 4.550618 6.097209 5.276478 3.251050 1.647024 27 H 4.976982 4.519156 3.060511 4.955585 4.054868 28 H 2.786264 4.555921 4.426880 4.757468 2.509707 29 H 4.022594 3.366286 4.644489 6.661004 8.757324 30 H 2.396178 3.678375 3.751518 3.088491 5.483781 26 27 28 29 30 26 H 0.000000 27 H 4.620802 0.000000 28 H 2.738856 4.447403 0.000000 29 H 8.102302 7.659578 6.804802 0.000000 30 H 4.406269 5.777494 4.081788 4.014217 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233370 1.241011 0.493185 2 6 0 2.655306 0.673733 0.401823 3 6 0 2.615940 -0.869827 0.527226 4 6 0 1.611712 -1.476942 -0.482928 5 6 0 0.244770 -0.763867 -0.433583 6 6 0 -0.624400 -1.166514 0.773835 7 8 0 1.282833 2.613856 0.256133 8 7 0 3.229898 1.045082 -0.893726 9 8 0 2.232645 -1.266725 1.842619 10 8 0 2.173369 -1.420527 -1.777219 11 8 0 0.421768 0.662345 -0.534098 12 8 0 -1.703601 -0.253151 1.025248 13 15 0 -2.903744 0.138736 0.006119 14 8 0 -4.027366 0.782804 0.708999 15 8 0 -3.296204 -1.249978 -0.734503 16 8 0 -2.194674 0.970307 -1.172305 17 1 0 0.799359 1.013984 1.474274 18 1 0 3.211169 1.081811 1.266957 19 1 0 3.601684 -1.279299 0.262807 20 1 0 1.466259 -2.533716 -0.230026 21 1 0 -0.290947 -1.016121 -1.353389 22 1 0 -1.020448 -2.171232 0.584038 23 1 0 -0.054715 -1.189498 1.700725 24 1 0 0.532769 3.042603 0.695314 25 1 0 4.233342 0.878869 -0.903666 26 1 0 3.072433 2.035724 -1.066965 27 1 0 2.897298 -0.935625 2.467470 28 1 0 2.381032 -0.471536 -1.925420 29 1 0 -4.169545 -1.540338 -0.424447 30 1 0 -1.243167 1.150745 -0.979709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8712436 0.3013017 0.2780787 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1498.3650518363 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.99964553 A.U. after 12 cycles Convg = 0.5468D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005473693 RMS 0.000908330 Step number 40 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.26D-01 RLast= 2.55D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -22.62163 0.00285 0.00465 0.00586 0.00752 Eigenvalues --- 0.01006 0.01282 0.01430 0.01954 0.02748 Eigenvalues --- 0.03246 0.03398 0.04015 0.04526 0.04559 Eigenvalues --- 0.04895 0.05006 0.05083 0.05542 0.05727 Eigenvalues --- 0.05819 0.05932 0.06232 0.06479 0.06813 Eigenvalues --- 0.07074 0.07405 0.07930 0.09132 0.09741 Eigenvalues --- 0.10772 0.11203 0.11242 0.12961 0.13934 Eigenvalues --- 0.14712 0.14786 0.15290 0.15843 0.15975 Eigenvalues --- 0.16053 0.16229 0.16682 0.17086 0.17192 Eigenvalues --- 0.18003 0.18213 0.19267 0.20551 0.21885 Eigenvalues --- 0.22695 0.25032 0.25715 0.26521 0.26954 Eigenvalues --- 0.28258 0.28724 0.29318 0.31076 0.34179 Eigenvalues --- 0.34414 0.34432 0.34507 0.34575 0.34784 Eigenvalues --- 0.35658 0.36834 0.37545 0.37874 0.40986 Eigenvalues --- 0.41208 0.44001 0.44272 0.45616 0.51296 Eigenvalues --- 0.51589 0.52477 0.56944 0.59233 0.75016 Eigenvalues --- 0.78923 0.94572 0.99555 1.848771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.621625 Eigenvector: 1 R1 0.00684 R2 -0.00675 R3 -0.05020 R4 0.00354 R5 -0.02124 R6 -0.07198 R7 0.03108 R8 -0.02591 R9 0.01173 R10 0.01728 R11 -0.02622 R12 0.09995 R13 0.03157 R14 0.08772 R15 -0.08138 R16 0.02349 R17 0.06830 R18 -0.00381 R19 0.02022 R20 0.04831 R21 -0.04162 R22 -0.08466 R23 0.01844 R24 0.02416 R25 0.51742 R26 -0.11429 R27 0.25758 R28 0.24804 R29 0.00991 R30 0.00327 A1 0.03095 A2 0.01255 A3 0.00083 A4 -0.08009 A5 0.02236 A6 0.01174 A7 -0.00656 A8 0.01453 A9 -0.03238 A10 0.01198 A11 -0.01837 A12 0.02884 A13 -0.04419 A14 0.00246 A15 0.01905 A16 0.00222 A17 -0.02843 A18 0.04718 A19 -0.00771 A20 -0.06805 A21 -0.04166 A22 0.03162 A23 -0.01697 A24 0.10593 A25 -0.14900 A26 0.05520 A27 0.02391 A28 0.09660 A29 0.03760 A30 -0.05783 A31 0.04979 A32 -0.03998 A33 -0.07415 A34 -0.04623 A35 0.07835 A36 0.03386 A37 0.01361 A38 0.07805 A39 0.07659 A40 -0.00036 A41 -0.01419 A42 0.10125 A43 -0.05015 A44 -0.20129 A45 0.03047 A46 -0.01873 A47 -0.11573 A48 -0.10142 A49 -0.01142 A50 0.22388 A51 0.01902 A52 -0.03654 D1 0.00904 D2 0.02864 D3 0.05226 D4 -0.06240 D5 -0.04280 D6 -0.01917 D7 -0.03945 D8 -0.01985 D9 0.00377 D10 0.04070 D11 0.05351 D12 0.07715 D13 -0.00478 D14 -0.00637 D15 -0.02095 D16 0.03475 D17 0.05998 D18 -0.01401 D19 0.01356 D20 0.03879 D21 -0.03520 D22 -0.01797 D23 0.00726 D24 -0.06673 D25 0.05222 D26 -0.04425 D27 0.06025 D28 -0.03622 D29 0.06505 D30 -0.03142 D31 -0.00693 D32 -0.02009 D33 0.04593 D34 -0.03044 D35 -0.04360 D36 0.02242 D37 0.01064 D38 -0.00252 D39 0.06350 D40 -0.03867 D41 0.01334 D42 0.01979 D43 -0.03514 D44 0.02246 D45 -0.00585 D46 0.03552 D47 0.09313 D48 0.06482 D49 -0.10270 D50 -0.04509 D51 -0.07340 D52 -0.19382 D53 -0.22984 D54 -0.16632 D55 0.07451 D56 0.01992 D57 -0.00884 D58 0.04106 D59 -0.01353 D60 -0.04228 D61 0.03514 D62 -0.01945 D63 -0.04821 D64 0.01226 D65 -0.06583 D66 -0.00913 D67 -0.06048 D68 -0.00985 D69 -0.06945 D70 -0.08925 D71 0.02975 D72 -0.16687 D73 -0.04931 D74 -0.01302 D75 -0.10004 D76 0.08072 D77 0.01849 D78 0.05790 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78058 0.04974 0.22270 -0.02644 0.01006 DIIS coeff's: -0.03663 Cosine: 0.983 > 0.620 Length: 0.972 GDIIS step was calculated using 6 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01318910 RMS(Int)= 0.00018008 Iteration 2 RMS(Cart)= 0.00030323 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89816 -0.00013 0.00055 -0.00147 -0.00091 2.89725 R2 2.63435 0.00014 0.00032 -0.00035 -0.00004 2.63431 R3 2.70493 0.00061 -0.00264 0.00327 0.00063 2.70556 R4 2.07220 0.00025 0.00074 -0.00056 0.00017 2.07237 R5 2.92746 0.00002 -0.00111 0.00018 -0.00094 2.92653 R6 2.76863 0.00095 -0.00009 0.00042 0.00033 2.76896 R7 2.09066 -0.00010 0.00004 0.00027 0.00031 2.09097 R8 2.92601 0.00021 -0.00073 0.00060 -0.00013 2.92588 R9 2.69556 -0.00008 0.00123 -0.00113 0.00010 2.69566 R10 2.07808 0.00005 -0.00002 0.00013 0.00011 2.07818 R11 2.91498 0.00011 0.00039 0.00005 0.00043 2.91542 R12 2.66835 0.00018 -0.00060 0.00027 -0.00034 2.66801 R13 2.07172 -0.00019 0.00021 0.00007 0.00028 2.07200 R14 2.91253 -0.00030 -0.00033 0.00183 0.00149 2.91403 R15 2.72246 0.00117 0.00054 -0.00053 0.00001 2.72247 R16 2.06722 -0.00041 -0.00012 -0.00011 -0.00023 2.06699 R17 2.71366 -0.00024 -0.00122 0.00314 0.00192 2.71557 R18 2.07210 -0.00008 0.00017 -0.00069 -0.00053 2.07158 R19 2.05642 0.00039 0.00073 0.00032 0.00104 2.05746 R20 1.83147 -0.00004 0.00028 0.00029 0.00057 1.83204 R21 1.92216 0.00024 -0.00009 0.00002 -0.00008 1.92209 R22 1.92361 0.00036 -0.00020 0.00013 -0.00007 1.92354 R23 1.83394 -0.00011 0.00006 -0.00015 -0.00009 1.83385 R24 1.85701 0.00034 -0.00080 0.00032 -0.00047 1.85654 R25 3.06610 -0.00266 -0.00274 0.00343 0.00068 3.06679 R26 2.78463 0.00097 -0.00004 0.00059 0.00054 2.78518 R27 3.06525 0.00110 0.00008 0.00383 0.00391 3.06915 R28 3.03710 -0.00547 0.00464 -0.00641 -0.00177 3.03533 R29 1.83524 0.00005 0.00084 0.00003 0.00088 1.83612 R30 1.86597 -0.00013 -0.00155 0.00283 0.00128 1.86725 A1 1.89783 -0.00044 -0.00207 0.00421 0.00215 1.89998 A2 1.91072 0.00029 0.00256 -0.00347 -0.00091 1.90982 A3 1.92163 0.00018 -0.00103 0.00220 0.00119 1.92282 A4 1.87151 0.00049 0.00079 -0.00185 -0.00107 1.87044 A5 1.94988 -0.00017 -0.00123 0.00002 -0.00119 1.94870 A6 1.91134 -0.00033 0.00106 -0.00129 -0.00024 1.91110 A7 1.91790 -0.00038 0.00042 -0.00409 -0.00367 1.91423 A8 1.89922 -0.00001 0.00017 0.00072 0.00089 1.90011 A9 1.85753 0.00023 -0.00135 0.00209 0.00075 1.85828 A10 1.91144 0.00033 -0.00006 0.00148 0.00143 1.91287 A11 1.89335 0.00015 0.00025 -0.00112 -0.00087 1.89248 A12 1.98335 -0.00034 0.00053 0.00069 0.00122 1.98457 A13 1.93302 0.00049 0.00056 0.00123 0.00179 1.93481 A14 1.93769 -0.00008 0.00064 -0.00125 -0.00061 1.93708 A15 1.90580 -0.00025 0.00020 -0.00111 -0.00091 1.90489 A16 1.89466 -0.00003 -0.00116 0.00024 -0.00092 1.89375 A17 1.85303 0.00022 0.00048 -0.00027 0.00022 1.85326 A18 1.93799 -0.00033 -0.00075 0.00124 0.00049 1.93848 A19 1.95262 0.00017 0.00075 0.00325 0.00399 1.95661 A20 1.90112 0.00072 0.00078 0.00015 0.00093 1.90205 A21 1.88968 0.00016 -0.00018 -0.00210 -0.00228 1.88740 A22 1.94264 -0.00040 0.00055 0.00083 0.00137 1.94402 A23 1.89721 -0.00006 -0.00161 -0.00083 -0.00243 1.89478 A24 1.87836 -0.00061 -0.00037 -0.00156 -0.00194 1.87642 A25 1.98672 0.00124 -0.00129 -0.00003 -0.00132 1.98540 A26 1.92467 -0.00033 0.00213 -0.00084 0.00129 1.92596 A27 1.87599 -0.00032 -0.00099 0.00093 -0.00006 1.87592 A28 1.96337 -0.00124 -0.00201 0.00027 -0.00174 1.96163 A29 1.89895 -0.00003 0.00258 -0.00128 0.00130 1.90025 A30 1.80265 0.00066 -0.00024 0.00108 0.00083 1.80348 A31 1.97666 -0.00256 -0.00139 -0.00479 -0.00618 1.97048 A32 1.88333 0.00167 0.00357 0.00219 0.00578 1.88911 A33 1.95796 -0.00037 -0.00220 -0.00039 -0.00259 1.95536 A34 1.91948 0.00066 0.00056 0.00063 0.00122 1.92070 A35 1.83148 0.00086 0.00082 0.00104 0.00184 1.83332 A36 1.89353 -0.00024 -0.00154 0.00149 -0.00006 1.89347 A37 1.90831 -0.00033 -0.00023 -0.00282 -0.00305 1.90525 A38 1.93277 -0.00036 0.00048 0.00047 0.00095 1.93372 A39 1.91399 -0.00017 0.00037 -0.00125 -0.00088 1.91310 A40 1.88596 -0.00008 -0.00002 -0.00030 -0.00032 1.88563 A41 1.89102 0.00019 -0.00035 0.00037 0.00002 1.89104 A42 1.83473 0.00124 0.00216 0.00406 0.00622 1.84095 A43 2.00402 0.00008 0.00090 -0.00019 0.00073 2.00476 A44 2.21373 -0.00510 -0.00592 -0.00570 -0.01162 2.20211 A45 1.94979 0.00035 0.00069 0.00333 0.00402 1.95381 A46 1.83276 0.00055 0.00147 -0.00089 0.00059 1.83335 A47 1.83297 -0.00102 -0.00319 -0.00334 -0.00653 1.82645 A48 1.99052 0.00083 0.00192 -0.00201 -0.00009 1.99043 A49 2.04881 0.00133 0.00140 -0.00128 0.00011 2.04892 A50 1.78743 -0.00237 -0.00278 0.00407 0.00128 1.78871 A51 1.90474 -0.00087 0.00036 -0.00462 -0.00425 1.90049 A52 1.95700 -0.00117 -0.00461 -0.00118 -0.00579 1.95121 D1 -3.04814 -0.00047 0.00074 -0.00875 -0.00802 -3.05616 D2 -0.95534 -0.00031 0.00103 -0.00896 -0.00794 -0.96328 D3 1.18838 -0.00058 0.00097 -0.00647 -0.00551 1.18287 D4 -1.00864 0.00003 0.00192 -0.01051 -0.00859 -1.01723 D5 1.08416 0.00019 0.00222 -0.01073 -0.00851 1.07565 D6 -3.05530 -0.00008 0.00216 -0.00824 -0.00608 -3.06139 D7 1.09348 -0.00009 0.00421 -0.01292 -0.00871 1.08477 D8 -3.09691 0.00008 0.00450 -0.01314 -0.00863 -3.10554 D9 -0.95318 -0.00019 0.00444 -0.01065 -0.00620 -0.95939 D10 -2.68442 -0.00119 -0.01435 -0.03577 -0.05011 -2.73453 D11 1.53435 -0.00157 -0.01670 -0.03289 -0.04959 1.48476 D12 -0.55999 -0.00137 -0.01777 -0.03014 -0.04792 -0.60790 D13 1.10007 0.00001 -0.00498 0.01019 0.00521 1.10528 D14 -3.12708 -0.00008 -0.00561 0.01229 0.00667 -3.12041 D15 -1.00832 -0.00018 -0.00600 0.01045 0.00446 -1.00386 D16 0.91248 0.00002 -0.00153 0.00345 0.00191 0.91439 D17 -1.19375 -0.00022 -0.00088 0.00315 0.00228 -1.19147 D18 2.94700 0.00041 -0.00049 0.00317 0.00268 2.94967 D19 -1.17287 0.00006 -0.00197 0.00415 0.00218 -1.17068 D20 3.00409 -0.00018 -0.00131 0.00386 0.00255 3.00665 D21 0.86165 0.00046 -0.00093 0.00388 0.00295 0.86460 D22 2.93667 0.00017 -0.00276 0.00308 0.00031 2.93698 D23 0.83044 -0.00006 -0.00211 0.00279 0.00068 0.83112 D24 -1.31200 0.00057 -0.00172 0.00280 0.00108 -1.31092 D25 2.90940 -0.00009 0.00119 -0.01167 -0.01048 2.89892 D26 0.82963 0.00033 0.00068 -0.01079 -0.01011 0.81952 D27 -1.27699 -0.00036 0.00177 -0.01533 -0.01356 -1.29055 D28 2.92643 0.00006 0.00127 -0.01445 -0.01319 2.91324 D29 0.84330 -0.00017 0.00243 -0.01522 -0.01280 0.83051 D30 -1.23646 0.00026 0.00192 -0.01435 -0.01243 -1.24889 D31 -0.85792 -0.00011 0.00198 0.00570 0.00769 -0.85024 D32 1.29714 0.00000 0.00376 0.00905 0.01281 1.30996 D33 -2.94822 -0.00025 0.00364 0.00611 0.00976 -2.93846 D34 1.27366 0.00008 0.00237 0.00508 0.00746 1.28112 D35 -2.85446 0.00019 0.00415 0.00844 0.01258 -2.84187 D36 -0.81663 -0.00005 0.00403 0.00550 0.00953 -0.80710 D37 -2.92477 -0.00021 0.00115 0.00652 0.00768 -2.91709 D38 -0.76970 -0.00009 0.00293 0.00988 0.01281 -0.75690 D39 1.26812 -0.00034 0.00281 0.00694 0.00975 1.27787 D40 -1.07930 0.00019 0.00962 -0.00953 0.00009 -1.07921 D41 3.07515 -0.00035 0.00928 -0.01043 -0.00115 3.07400 D42 1.04443 -0.00041 0.00979 -0.01094 -0.00115 1.04328 D43 -1.34089 0.00047 -0.00193 -0.00957 -0.01150 -1.35239 D44 0.88474 -0.00050 -0.00392 -0.00994 -0.01384 0.87089 D45 2.83800 -0.00005 -0.00368 -0.00860 -0.01227 2.82573 D46 2.81083 -0.00030 -0.00389 -0.01267 -0.01656 2.79427 D47 -1.24673 -0.00126 -0.00587 -0.01303 -0.01890 -1.26563 D48 0.70653 -0.00081 -0.00563 -0.01169 -0.01733 0.68921 D49 0.74498 0.00074 -0.00274 -0.01072 -0.01347 0.73151 D50 2.97060 -0.00023 -0.00473 -0.01109 -0.01581 2.95479 D51 -1.35932 0.00022 -0.00449 -0.00975 -0.01424 -1.37356 D52 -0.98884 0.00144 -0.01008 -0.01098 -0.02105 -1.00990 D53 1.17215 0.00190 -0.00819 -0.00621 -0.01441 1.15775 D54 -3.03388 0.00121 -0.01008 -0.00771 -0.01779 -3.05166 D55 2.85471 -0.00103 0.01014 -0.02144 -0.01129 2.84343 D56 -1.29949 -0.00067 0.01254 -0.02219 -0.00967 -1.30916 D57 0.78535 -0.00010 0.01162 -0.01916 -0.00755 0.77780 D58 0.64925 -0.00056 0.01000 -0.02049 -0.01048 0.63877 D59 2.77823 -0.00020 0.01239 -0.02125 -0.00886 2.76937 D60 -1.42012 0.00037 0.01147 -0.01821 -0.00674 -1.42686 D61 -1.33711 -0.00066 0.00986 -0.02118 -0.01130 -1.34841 D62 0.79188 -0.00030 0.01226 -0.02193 -0.00969 0.78219 D63 2.87672 0.00027 0.01134 -0.01890 -0.00757 2.86915 D64 -1.03029 0.00054 0.00591 0.00210 0.00801 -1.02228 D65 1.20817 0.00094 0.00430 0.00160 0.00591 1.21407 D66 -3.03052 0.00071 0.00626 0.00084 0.00710 -3.02342 D67 1.03605 0.00116 0.00681 0.02383 0.03064 1.06669 D68 -1.07261 0.00028 0.00273 0.02382 0.02655 -1.04606 D69 -3.10597 -0.00022 0.00383 0.02122 0.02504 -3.08093 D70 2.85277 0.00066 0.00236 -0.00899 -0.00662 2.84615 D71 0.68650 -0.00094 -0.00140 -0.00791 -0.00931 0.67719 D72 -1.19146 0.00183 0.00229 -0.01082 -0.00854 -1.20000 D73 1.91455 0.00117 -0.00557 0.01687 0.01129 1.92584 D74 -0.22562 -0.00016 -0.00866 0.01454 0.00589 -0.21973 D75 -2.45754 -0.00062 -0.00956 0.01443 0.00486 -2.45268 D76 -0.11500 0.00025 -0.02099 0.00192 -0.01908 -0.13408 D77 2.06287 0.00079 -0.02174 0.00270 -0.01903 2.04384 D78 -2.02593 0.00084 -0.02057 0.00251 -0.01805 -2.04398 Item Value Threshold Converged? Maximum Force 0.005474 0.002500 NO RMS Force 0.000908 0.001667 YES Maximum Displacement 0.049974 0.010000 NO RMS Displacement 0.013104 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533156 0.000000 3 C 2.519495 1.548650 0.000000 4 C 2.910711 2.550087 1.548309 0.000000 5 C 2.420719 2.931105 2.564210 1.542773 0.000000 6 C 3.056831 3.788881 3.273558 2.583541 1.542037 7 O 1.394019 2.382370 3.738476 4.172108 3.600153 8 N 2.439378 1.465269 2.463269 3.026267 3.517119 9 O 3.011422 2.452665 1.426484 2.415368 3.071312 10 O 3.634857 3.070499 2.410910 1.411852 2.441691 11 O 1.431718 2.420820 2.878197 2.449789 1.440668 12 O 3.327885 4.496820 4.392708 3.838336 2.483440 13 P 4.315837 5.604697 5.639074 4.817485 3.302389 14 O 5.287543 6.694939 6.853852 6.189059 4.683028 15 O 5.324410 6.366362 6.061103 4.919496 3.590694 16 O 3.836027 5.113245 5.421131 4.564329 3.069154 17 H 1.096651 2.170869 2.775237 3.261795 2.665088 18 H 2.130002 1.106496 2.169378 3.488665 3.890308 19 H 3.462816 2.173630 1.099728 2.134436 3.468879 20 H 3.843078 3.477426 2.157911 1.096456 2.158560 21 H 3.291284 3.821727 3.466046 2.142534 1.093805 22 H 4.095198 4.666522 3.882000 2.932637 2.153528 23 H 3.008987 3.549186 2.944002 2.756232 2.196130 24 H 1.941759 3.202869 4.435254 4.781381 3.958478 25 H 3.328588 2.059061 2.787141 3.559721 4.341857 26 H 2.535303 2.045579 3.344424 3.844994 4.016518 27 H 3.371024 2.628770 1.961670 3.262846 3.942286 28 H 3.203303 2.634813 2.511426 1.923242 2.621151 29 H 6.154454 7.232140 6.892333 5.786950 4.489486 30 H 2.896620 4.169694 4.610081 3.905737 2.476558 6 7 8 9 10 6 C 0.000000 7 O 4.263638 0.000000 8 N 4.748941 2.759454 0.000000 9 O 3.069677 4.291054 3.718959 0.000000 10 O 3.792800 4.626667 2.838058 3.621606 0.000000 11 O 2.479127 2.274062 2.851747 3.556645 3.005309 12 O 1.437020 4.190850 5.439515 4.155388 4.921481 13 P 2.729762 4.871256 6.261776 5.643325 5.601163 14 O 3.921759 5.626724 7.429294 6.698919 7.033298 15 O 3.055601 6.084261 6.924968 6.104720 5.573058 16 O 3.276042 4.121967 5.425915 5.809560 5.005403 17 H 2.698671 2.067381 3.394666 2.706876 4.291931 18 H 4.487393 2.661924 2.162200 2.606939 4.082820 19 H 4.267762 4.532072 2.624358 2.090945 2.490460 20 H 2.684055 5.170400 4.048081 2.540237 2.031527 21 H 2.160015 4.271211 4.094958 4.087601 2.528531 22 H 1.096230 5.319707 5.538574 3.631616 4.042767 23 H 1.088760 4.283793 4.752277 2.309566 4.132006 24 H 4.345191 0.969476 3.718609 4.772122 5.362619 25 H 5.541095 3.616069 1.017124 4.025540 3.227426 26 H 5.219283 2.304244 1.017894 4.479363 3.652251 27 H 3.933811 4.474671 3.916463 0.970432 4.331688 28 H 4.101467 3.969561 2.047631 3.868010 0.982436 29 H 3.753014 6.893921 7.857501 6.806509 6.493204 30 H 2.961761 3.184997 4.471682 5.093758 4.350506 11 12 13 14 15 11 O 0.000000 12 O 2.778172 0.000000 13 P 3.410864 1.622874 0.000000 14 O 4.616530 2.567827 1.473852 0.000000 15 O 4.199003 2.576766 1.624126 2.600105 0.000000 16 O 2.713048 2.555783 1.606227 2.632621 2.519070 17 H 2.073781 2.834948 4.090168 4.903940 5.182549 18 H 3.346890 5.100254 6.325652 7.277195 7.207856 19 H 3.808881 5.458209 6.665173 7.919804 6.971702 20 H 3.374844 4.094487 5.118918 6.479646 4.949716 21 H 1.999668 2.871702 3.163064 4.630351 3.090701 22 H 3.371385 2.084899 3.016871 4.206675 2.754007 23 H 2.941745 2.015563 3.569347 4.550987 4.038769 24 H 2.655597 3.954079 4.523064 5.053411 5.906236 25 H 3.832993 6.338834 7.232641 8.412912 7.835562 26 H 3.017239 5.671801 6.347102 7.404827 7.170605 27 H 4.205982 4.880524 6.405538 7.366559 6.985562 28 H 2.671436 5.041123 5.655821 7.037119 5.851619 29 H 5.104739 3.142027 2.145615 2.586309 0.971633 30 H 1.794308 2.476471 2.175993 3.267603 3.175588 16 17 18 19 20 16 O 0.000000 17 H 4.018364 0.000000 18 H 5.944777 2.425343 0.000000 19 H 6.374541 3.811518 2.593144 0.000000 20 H 5.135750 3.974233 4.281567 2.527625 0.000000 21 H 2.734720 3.648726 4.851761 4.220962 2.583423 22 H 3.757848 3.777198 5.400166 4.737944 2.646513 23 H 4.179735 2.376725 4.020696 3.938839 2.781853 24 H 3.889300 2.196902 3.390667 5.321734 5.710779 25 H 6.428541 4.180124 2.406150 2.544434 4.459106 26 H 5.360859 3.558767 2.530183 3.612966 4.912933 27 H 6.551785 3.022349 2.366474 2.339918 3.440253 28 H 4.841884 4.052540 3.672254 2.643498 2.824478 29 H 3.279611 5.906510 8.024760 7.812792 5.724875 30 H 0.988108 3.214006 5.000891 5.558966 4.624160 21 22 23 24 25 21 H 0.000000 22 H 2.374758 0.000000 23 H 3.067880 1.773153 0.000000 24 H 4.592338 5.417994 4.382414 0.000000 25 H 4.920819 6.271582 5.441153 4.581242 0.000000 26 H 4.529549 6.093638 5.278002 3.253515 1.646770 27 H 4.983796 4.548280 3.081350 4.963499 4.060778 28 H 2.768874 4.557216 4.434407 4.772227 2.538028 29 H 4.040361 3.344298 4.632519 6.633665 8.767401 30 H 2.381273 3.660551 3.750401 3.069518 5.481133 26 27 28 29 30 26 H 0.000000 27 H 4.622082 0.000000 28 H 2.759276 4.464235 0.000000 29 H 8.097156 7.669762 6.806351 0.000000 30 H 4.393622 5.785697 4.079477 4.016946 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239337 1.244070 0.489719 2 6 0 2.661005 0.678861 0.389895 3 6 0 2.620172 -0.862960 0.529317 4 6 0 1.608454 -1.479960 -0.467176 5 6 0 0.243193 -0.762593 -0.427275 6 6 0 -0.630478 -1.156619 0.780749 7 8 0 1.282384 2.616869 0.251264 8 7 0 3.223948 1.039745 -0.913895 9 8 0 2.245153 -1.246665 1.851054 10 8 0 2.166430 -1.453018 -1.763811 11 8 0 0.423008 0.662904 -0.532862 12 8 0 -1.697609 -0.226048 1.026301 13 15 0 -2.904289 0.138981 0.004344 14 8 0 -4.025971 0.803704 0.691522 15 8 0 -3.301042 -1.269767 -0.699786 16 8 0 -2.193775 0.938242 -1.194121 17 1 0 0.810532 1.017477 1.473296 18 1 0 3.224178 1.092896 1.247651 19 1 0 3.603985 -1.275397 0.262091 20 1 0 1.458454 -2.531283 -0.194347 21 1 0 -0.289482 -1.018483 -1.347703 22 1 0 -1.039157 -2.157053 0.596807 23 1 0 -0.059019 -1.182075 1.707131 24 1 0 0.508047 3.034966 0.658056 25 1 0 4.229059 0.884583 -0.928671 26 1 0 3.054593 2.026443 -1.097889 27 1 0 2.914512 -0.910748 2.468190 28 1 0 2.365834 -0.508030 -1.943858 29 1 0 -4.177522 -1.544110 -0.382628 30 1 0 -1.246039 1.133321 -0.993874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8707855 0.3012209 0.2778721 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1498.1366243682 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1234.99989939 A.U. after 10 cycles Convg = 0.9827D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004261684 RMS 0.000737598 Step number 41 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 1.34D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -22.72499 0.00305 0.00505 0.00567 0.00744 Eigenvalues --- 0.01001 0.01118 0.01429 0.01807 0.02431 Eigenvalues --- 0.02752 0.03395 0.03691 0.04279 0.04551 Eigenvalues --- 0.04817 0.04996 0.05097 0.05504 0.05700 Eigenvalues --- 0.05760 0.05858 0.06121 0.06532 0.06831 Eigenvalues --- 0.07059 0.07340 0.07892 0.09140 0.09739 Eigenvalues --- 0.10781 0.11070 0.11383 0.12998 0.14129 Eigenvalues --- 0.14774 0.14858 0.15263 0.15842 0.15972 Eigenvalues --- 0.16128 0.16235 0.16727 0.17039 0.17191 Eigenvalues --- 0.17967 0.18413 0.19417 0.21013 0.21557 Eigenvalues --- 0.22347 0.24989 0.25497 0.26187 0.27032 Eigenvalues --- 0.27952 0.28734 0.29467 0.31032 0.34194 Eigenvalues --- 0.34410 0.34431 0.34504 0.34554 0.34779 Eigenvalues --- 0.35495 0.36541 0.37590 0.37925 0.40864 Eigenvalues --- 0.41158 0.43992 0.44262 0.44905 0.51204 Eigenvalues --- 0.51594 0.51885 0.54848 0.57734 0.73878 Eigenvalues --- 0.78048 0.92533 0.99609 1.819781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.724989 Eigenvector: 1 R1 0.00658 R2 -0.00674 R3 -0.04971 R4 0.00370 R5 -0.02117 R6 -0.07164 R7 0.03108 R8 -0.02604 R9 0.01168 R10 0.01735 R11 -0.02627 R12 0.10040 R13 0.03152 R14 0.08795 R15 -0.08109 R16 0.02329 R17 0.06857 R18 -0.00390 R19 0.02048 R20 0.04845 R21 -0.04163 R22 -0.08472 R23 0.01843 R24 0.02432 R25 0.51783 R26 -0.11415 R27 0.25909 R28 0.24504 R29 0.00980 R30 0.00306 A1 0.03073 A2 0.01261 A3 0.00097 A4 -0.07995 A5 0.02226 A6 0.01159 A7 -0.00674 A8 0.01441 A9 -0.03233 A10 0.01230 A11 -0.01850 A12 0.02875 A13 -0.04415 A14 0.00265 A15 0.01891 A16 0.00209 A17 -0.02827 A18 0.04713 A19 -0.00764 A20 -0.06788 A21 -0.04158 A22 0.03183 A23 -0.01708 A24 0.10590 A25 -0.14883 A26 0.05527 A27 0.02385 A28 0.09606 A29 0.03775 A30 -0.05761 A31 0.04890 A32 -0.03926 A33 -0.07455 A34 -0.04629 A35 0.07900 A36 0.03412 A37 0.01342 A38 0.07805 A39 0.07675 A40 -0.00038 A41 -0.01411 A42 0.10202 A43 -0.05040 A44 -0.20502 A45 0.03075 A46 -0.01836 A47 -0.11623 A48 -0.10108 A49 -0.01077 A50 0.22316 A51 0.01851 A52 -0.03721 D1 0.00879 D2 0.02853 D3 0.05200 D4 -0.06259 D5 -0.04286 D6 -0.01939 D7 -0.03969 D8 -0.01996 D9 0.00352 D10 0.03981 D11 0.05274 D12 0.07635 D13 -0.00491 D14 -0.00661 D15 -0.02117 D16 0.03464 D17 0.05988 D18 -0.01398 D19 0.01358 D20 0.03882 D21 -0.03504 D22 -0.01796 D23 0.00728 D24 -0.06658 D25 0.05235 D26 -0.04416 D27 0.06027 D28 -0.03624 D29 0.06517 D30 -0.03134 D31 -0.00724 D32 -0.02055 D33 0.04576 D34 -0.03057 D35 -0.04388 D36 0.02242 D37 0.01049 D38 -0.00282 D39 0.06348 D40 -0.03872 D41 0.01318 D42 0.01958 D43 -0.03501 D44 0.02200 D45 -0.00597 D46 0.03541 D47 0.09242 D48 0.06445 D49 -0.10254 D50 -0.04553 D51 -0.07349 D52 -0.19326 D53 -0.22927 D54 -0.16605 D55 0.07407 D56 0.01969 D57 -0.00903 D58 0.04076 D59 -0.01362 D60 -0.04234 D61 0.03469 D62 -0.01969 D63 -0.04841 D64 0.01275 D65 -0.06562 D66 -0.00874 D67 -0.05982 D68 -0.00979 D69 -0.07017 D70 -0.08955 D71 0.02903 D72 -0.16659 D73 -0.04900 D74 -0.01300 D75 -0.10063 D76 0.08041 D77 0.01909 D78 0.05904 Cosine: -0.037 < 0.490 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 2.18984 -0.69764 -0.10473 -0.73523 -0.02775 DIIS coeff's: 0.01297 0.36254 Cosine: 0.950 > 0.560 Length: 1.148 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02170717 RMS(Int)= 0.00057903 Iteration 2 RMS(Cart)= 0.00098650 RMS(Int)= 0.00002843 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00002843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89725 -0.00045 -0.00239 -0.00181 -0.00419 2.89305 R2 2.63431 -0.00002 0.00040 -0.00281 -0.00241 2.63190 R3 2.70556 0.00050 0.00460 0.00263 0.00724 2.71280 R4 2.07237 0.00020 -0.00096 0.00003 -0.00093 2.07144 R5 2.92653 0.00020 0.00062 0.00051 0.00113 2.92766 R6 2.76896 0.00075 0.00117 0.00107 0.00224 2.77120 R7 2.09097 -0.00021 0.00015 -0.00072 -0.00057 2.09040 R8 2.92588 -0.00008 0.00035 -0.00142 -0.00108 2.92480 R9 2.69566 -0.00000 -0.00158 0.00100 -0.00058 2.69509 R10 2.07818 -0.00004 0.00015 -0.00022 -0.00007 2.07811 R11 2.91542 -0.00007 -0.00100 -0.00118 -0.00219 2.91323 R12 2.66801 0.00001 0.00012 -0.00169 -0.00157 2.66644 R13 2.07200 -0.00023 -0.00025 0.00069 0.00044 2.07244 R14 2.91403 -0.00039 0.00170 0.00472 0.00641 2.92044 R15 2.72247 0.00090 -0.00147 0.00173 0.00026 2.72273 R16 2.06699 -0.00042 -0.00146 -0.00030 -0.00176 2.06523 R17 2.71557 -0.00035 0.00424 0.00117 0.00542 2.72099 R18 2.07158 -0.00010 0.00016 -0.00014 0.00002 2.07160 R19 2.05746 0.00021 -0.00107 0.00191 0.00085 2.05831 R20 1.83204 -0.00010 0.00009 0.00117 0.00126 1.83330 R21 1.92209 0.00022 0.00031 -0.00037 -0.00005 1.92204 R22 1.92354 0.00039 0.00023 -0.00011 0.00012 1.92366 R23 1.83385 -0.00008 -0.00034 0.00006 -0.00028 1.83357 R24 1.85654 -0.00013 0.00083 -0.00010 0.00074 1.85727 R25 3.06679 -0.00251 0.00345 0.00549 0.00894 3.07573 R26 2.78518 0.00059 0.00026 -0.00001 0.00026 2.78543 R27 3.06915 -0.00026 0.00676 0.00516 0.01192 3.08107 R28 3.03533 -0.00426 -0.00730 -0.00564 -0.01293 3.02240 R29 1.83612 -0.00029 -0.00118 0.00113 -0.00004 1.83608 R30 1.86725 -0.00069 0.00197 0.00340 0.00537 1.87262 A1 1.89998 -0.00093 0.00512 -0.00464 0.00049 1.90047 A2 1.90982 0.00019 -0.00207 0.00076 -0.00129 1.90853 A3 1.92282 0.00007 0.00273 -0.00258 0.00019 1.92301 A4 1.87044 0.00095 -0.00319 0.00523 0.00201 1.87244 A5 1.94870 0.00008 -0.00029 0.00162 0.00133 1.95003 A6 1.91110 -0.00033 -0.00255 -0.00020 -0.00273 1.90837 A7 1.91423 -0.00022 -0.00429 -0.00316 -0.00743 1.90680 A8 1.90011 0.00003 0.00065 0.00190 0.00255 1.90265 A9 1.85828 0.00013 0.00279 -0.00122 0.00156 1.85983 A10 1.91287 0.00015 0.00260 0.00293 0.00556 1.91843 A11 1.89248 0.00019 -0.00258 0.00145 -0.00116 1.89133 A12 1.98457 -0.00029 0.00056 -0.00217 -0.00161 1.98296 A13 1.93481 0.00043 0.00048 0.00084 0.00134 1.93616 A14 1.93708 0.00004 -0.00228 0.00042 -0.00186 1.93522 A15 1.90489 -0.00020 -0.00096 0.00082 -0.00016 1.90474 A16 1.89375 -0.00009 0.00199 -0.00135 0.00062 1.89437 A17 1.85326 0.00012 -0.00170 0.00169 -0.00002 1.85324 A18 1.93848 -0.00029 0.00257 -0.00240 0.00018 1.93867 A19 1.95661 -0.00008 0.00234 -0.00207 0.00024 1.95685 A20 1.90205 0.00053 -0.00059 0.00253 0.00194 1.90400 A21 1.88740 0.00027 -0.00179 0.00002 -0.00175 1.88565 A22 1.94402 -0.00025 0.00007 0.00037 0.00043 1.94444 A23 1.89478 0.00001 0.00008 -0.00081 -0.00072 1.89406 A24 1.87642 -0.00048 -0.00026 -0.00000 -0.00026 1.87616 A25 1.98540 0.00090 0.00370 -0.00236 0.00133 1.98673 A26 1.92596 -0.00010 -0.00085 -0.00315 -0.00402 1.92193 A27 1.87592 -0.00030 0.00013 -0.00302 -0.00288 1.87304 A28 1.96163 -0.00101 -0.00014 0.00019 0.00009 1.96172 A29 1.90025 0.00013 -0.00425 0.00806 0.00382 1.90407 A30 1.80348 0.00037 0.00102 0.00071 0.00171 1.80520 A31 1.97048 -0.00122 -0.00953 0.00405 -0.00548 1.96500 A32 1.88911 0.00087 0.00222 0.00663 0.00879 1.89790 A33 1.95536 -0.00023 -0.00195 -0.00233 -0.00427 1.95109 A34 1.92070 0.00050 0.00394 -0.00306 0.00082 1.92152 A35 1.83332 0.00009 0.00378 -0.00401 -0.00014 1.83318 A36 1.89347 -0.00001 0.00199 -0.00191 0.00008 1.89355 A37 1.90525 -0.00016 -0.00501 0.00059 -0.00442 1.90083 A38 1.93372 -0.00055 0.00012 -0.00050 -0.00038 1.93334 A39 1.91310 -0.00012 -0.00266 0.00162 -0.00104 1.91207 A40 1.88563 -0.00005 0.00074 -0.00266 -0.00192 1.88371 A41 1.89104 0.00020 -0.00011 0.00144 0.00132 1.89237 A42 1.84095 -0.00052 0.00384 -0.00139 0.00245 1.84341 A43 2.00476 0.00009 -0.00188 0.00304 0.00126 2.00601 A44 2.20211 -0.00335 -0.01988 -0.00973 -0.02961 2.17250 A45 1.95381 -0.00018 0.00742 -0.00053 0.00693 1.96074 A46 1.83335 0.00044 -0.00127 -0.00401 -0.00512 1.82823 A47 1.82645 -0.00003 -0.00579 -0.00504 -0.01080 1.81565 A48 1.99043 0.00080 -0.00259 0.00045 -0.00208 1.98835 A49 2.04892 0.00133 -0.00115 0.00245 0.00127 2.05019 A50 1.78871 -0.00260 0.00242 0.00602 0.00846 1.79717 A51 1.90049 -0.00056 -0.00581 0.00075 -0.00506 1.89544 A52 1.95121 -0.00052 -0.00069 -0.00312 -0.00381 1.94740 D1 -3.05616 -0.00053 -0.00676 -0.00164 -0.00842 -3.06458 D2 -0.96328 -0.00046 -0.00575 0.00120 -0.00457 -0.96784 D3 1.18287 -0.00071 -0.00305 -0.00105 -0.00410 1.17877 D4 -1.01723 0.00019 -0.00886 0.00243 -0.00646 -1.02369 D5 1.07565 0.00026 -0.00785 0.00527 -0.00260 1.07305 D6 -3.06139 0.00001 -0.00515 0.00302 -0.00214 -3.06353 D7 1.08477 -0.00006 -0.01157 0.00105 -0.01053 1.07424 D8 -3.10554 0.00001 -0.01056 0.00389 -0.00667 -3.11221 D9 -0.95939 -0.00024 -0.00786 0.00165 -0.00621 -0.96560 D10 -2.73453 -0.00100 -0.05720 -0.03032 -0.08751 -2.82204 D11 1.48476 -0.00125 -0.05572 -0.03164 -0.08736 1.39740 D12 -0.60790 -0.00149 -0.05039 -0.03567 -0.08607 -0.69398 D13 1.10528 -0.00023 0.00893 -0.00316 0.00578 1.11106 D14 -3.12041 -0.00070 0.01215 -0.00533 0.00680 -3.11361 D15 -1.00386 -0.00023 0.00838 -0.00034 0.00805 -0.99582 D16 0.91439 0.00013 0.00338 0.00620 0.00954 0.92393 D17 -1.19147 -0.00007 0.00208 0.00705 0.00911 -1.18237 D18 2.94967 0.00040 0.00100 0.00923 0.01021 2.95988 D19 -1.17068 0.00014 0.00360 0.00400 0.00759 -1.16309 D20 3.00665 -0.00007 0.00229 0.00486 0.00715 3.01380 D21 0.86460 0.00041 0.00121 0.00703 0.00825 0.87285 D22 2.93698 0.00028 0.00292 0.00383 0.00674 2.94372 D23 0.83112 0.00007 0.00161 0.00469 0.00630 0.83742 D24 -1.31092 0.00055 0.00053 0.00687 0.00740 -1.30352 D25 2.89892 -0.00014 -0.01785 -0.01920 -0.03706 2.86186 D26 0.81952 0.00034 -0.01715 -0.01663 -0.03380 0.78573 D27 -1.29055 -0.00029 -0.02111 -0.02014 -0.04123 -1.33178 D28 2.91324 0.00018 -0.02041 -0.01757 -0.03797 2.87528 D29 0.83051 -0.00014 -0.02215 -0.01761 -0.03976 0.79075 D30 -1.24889 0.00033 -0.02145 -0.01504 -0.03649 -1.28538 D31 -0.85024 -0.00018 0.00270 -0.01055 -0.00785 -0.85809 D32 1.30996 -0.00017 0.00393 -0.00968 -0.00574 1.30422 D33 -2.93846 -0.00031 0.00233 -0.00831 -0.00596 -2.94442 D34 1.28112 0.00009 0.00149 -0.01039 -0.00891 1.27222 D35 -2.84187 0.00009 0.00272 -0.00951 -0.00679 -2.84866 D36 -0.80710 -0.00005 0.00112 -0.00814 -0.00702 -0.81412 D37 -2.91709 -0.00023 0.00463 -0.01298 -0.00837 -2.92546 D38 -0.75690 -0.00023 0.00586 -0.01211 -0.00626 -0.76316 D39 1.27787 -0.00037 0.00426 -0.01074 -0.00649 1.27139 D40 -1.07921 0.00015 -0.01447 -0.02548 -0.03993 -1.11915 D41 3.07400 -0.00036 -0.01494 -0.02590 -0.04084 3.03316 D42 1.04328 -0.00028 -0.01549 -0.02579 -0.04129 1.00199 D43 -1.35239 0.00048 -0.00733 0.00900 0.00170 -1.35069 D44 0.87089 -0.00026 -0.00520 0.00472 -0.00047 0.87042 D45 2.82573 -0.00004 -0.00438 0.00242 -0.00193 2.82380 D46 2.79427 0.00003 -0.00826 0.00693 -0.00131 2.79296 D47 -1.26563 -0.00071 -0.00613 0.00266 -0.00349 -1.26912 D48 0.68921 -0.00048 -0.00531 0.00036 -0.00495 0.68426 D49 0.73151 0.00077 -0.00804 0.00722 -0.00079 0.73071 D50 2.95479 0.00003 -0.00590 0.00295 -0.00297 2.95182 D51 -1.37356 0.00025 -0.00508 0.00065 -0.00443 -1.37799 D52 -1.00990 0.00182 -0.00236 0.02527 0.02291 -0.98699 D53 1.15775 0.00192 0.00022 0.02468 0.02489 1.18264 D54 -3.05166 0.00148 0.00019 0.02390 0.02410 -3.02757 D55 2.84343 -0.00104 -0.01597 -0.01139 -0.02738 2.81605 D56 -1.30916 -0.00058 -0.01583 -0.00794 -0.02374 -1.33290 D57 0.77780 -0.00016 -0.01318 -0.00739 -0.02052 0.75728 D58 0.63877 -0.00078 -0.01772 -0.00525 -0.02303 0.61574 D59 2.76937 -0.00033 -0.01758 -0.00181 -0.01940 2.74997 D60 -1.42686 0.00009 -0.01493 -0.00126 -0.01617 -1.44303 D61 -1.34841 -0.00074 -0.01636 -0.01108 -0.02748 -1.37589 D62 0.78219 -0.00029 -0.01622 -0.00763 -0.02384 0.75835 D63 2.86915 0.00013 -0.01357 -0.00708 -0.02062 2.84853 D64 -1.02228 0.00042 0.00051 0.00119 0.00171 -1.02058 D65 1.21407 0.00073 0.00466 -0.00439 0.00029 1.21437 D66 -3.02342 0.00062 0.00020 0.00566 0.00587 -3.01755 D67 1.06669 0.00060 0.03296 0.00659 0.03953 1.10622 D68 -1.04606 -0.00004 0.03393 -0.00248 0.03142 -1.01464 D69 -3.08093 -0.00033 0.02756 0.00340 0.03101 -3.04993 D70 2.84615 0.00021 -0.01987 -0.03176 -0.05170 2.79445 D71 0.67719 -0.00097 -0.02059 -0.02931 -0.04984 0.62736 D72 -1.20000 0.00174 -0.02075 -0.03264 -0.05339 -1.25339 D73 1.92584 0.00060 -0.00029 -0.00821 -0.00851 1.91733 D74 -0.21973 0.00002 -0.00734 -0.00500 -0.01232 -0.23205 D75 -2.45268 -0.00023 -0.00606 -0.01282 -0.01889 -2.47157 D76 -0.13408 0.00021 0.00471 0.05302 0.05762 -0.07646 D77 2.04384 0.00085 0.00895 0.04989 0.05883 2.10267 D78 -2.04398 0.00067 0.00677 0.05687 0.06376 -1.98023 Item Value Threshold Converged? Maximum Force 0.004262 0.002500 NO RMS Force 0.000738 0.001667 YES Maximum Displacement 0.115560 0.010000 NO RMS Displacement 0.021762 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530938 0.000000 3 C 2.511571 1.549251 0.000000 4 C 2.908045 2.551291 1.547736 0.000000 5 C 2.425034 2.936419 2.562986 1.541614 0.000000 6 C 3.062824 3.798507 3.274932 2.586537 1.545432 7 O 1.392743 2.379928 3.732584 4.170892 3.603437 8 N 2.440725 1.466455 2.469539 3.029775 3.522288 9 O 2.995210 2.451357 1.426179 2.415189 3.065429 10 O 3.633647 3.069686 2.411438 1.411020 2.440395 11 O 1.435551 2.420951 2.872286 2.445508 1.440806 12 O 3.309524 4.483318 4.377754 3.835918 2.484138 13 P 4.314714 5.601400 5.626494 4.807917 3.294130 14 O 5.314645 6.716935 6.858470 6.189469 4.685778 15 O 5.294819 6.327758 6.007919 4.865202 3.540749 16 O 3.827303 5.106516 5.412738 4.565307 3.069204 17 H 1.096158 2.168682 2.760419 3.252397 2.663837 18 H 2.129047 1.106193 2.168815 3.489152 3.896317 19 H 3.457137 2.174011 1.099689 2.133897 3.468307 20 H 3.839973 3.478271 2.156267 1.096687 2.157179 21 H 3.295456 3.822995 3.462302 2.138679 1.092872 22 H 4.105340 4.687742 3.902458 2.954562 2.163052 23 H 3.021275 3.561132 2.938870 2.748994 2.196450 24 H 1.938214 3.211986 4.431812 4.758200 3.925108 25 H 3.324955 2.059836 2.813528 3.588075 4.362678 26 H 2.523803 2.045960 3.345093 3.832147 3.998169 27 H 3.382260 2.645909 1.962179 3.261427 3.948829 28 H 3.207378 2.627139 2.503892 1.924499 2.633952 29 H 6.125442 7.191507 6.831515 5.724340 4.435500 30 H 2.882387 4.153430 4.585837 3.886404 2.457207 6 7 8 9 10 6 C 0.000000 7 O 4.265567 0.000000 8 N 4.758243 2.763368 0.000000 9 O 3.064096 4.273783 3.722888 0.000000 10 O 3.795136 4.629472 2.840006 3.622654 0.000000 11 O 2.482176 2.277835 2.852316 3.544274 3.002305 12 O 1.439886 4.165094 5.428629 4.130344 4.921202 13 P 2.715791 4.869278 6.259196 5.620963 5.594113 14 O 3.915226 5.657629 7.450787 6.692154 7.034844 15 O 3.005237 6.061832 6.886337 6.046894 5.520782 16 O 3.267709 4.109510 5.423795 5.788251 5.013951 17 H 2.699346 2.066802 3.395524 2.680456 4.284614 18 H 4.498654 2.658912 2.161902 2.606567 4.080569 19 H 4.267597 4.530329 2.635116 2.090778 2.494112 20 H 2.685630 5.168184 4.051430 2.541490 2.030798 21 H 2.165131 4.275917 4.094692 4.081549 2.522675 22 H 1.096243 5.323192 5.559065 3.648407 4.061105 23 H 1.089209 4.293968 4.762812 2.296362 4.125006 24 H 4.321251 0.970143 3.715952 4.769096 5.334268 25 H 5.563823 3.603473 1.017097 4.046272 3.259661 26 H 5.207489 2.299172 1.017956 4.478005 3.637994 27 H 3.941965 4.486600 3.933181 0.970282 4.329082 28 H 4.115537 3.978931 2.039234 3.862047 0.982826 29 H 3.692307 6.875584 7.818431 6.738039 6.433734 30 H 2.938402 3.177678 4.461840 5.057390 4.339617 11 12 13 14 15 11 O 0.000000 12 O 2.767590 0.000000 13 P 3.407713 1.627606 0.000000 14 O 4.634673 2.577927 1.473987 0.000000 15 O 4.164784 2.580445 1.630432 2.603858 0.000000 16 O 2.708862 2.543461 1.599383 2.627812 2.527231 17 H 2.074776 2.811458 4.087663 4.932127 5.152520 18 H 3.348665 5.085784 6.324711 7.305341 7.173087 19 H 3.805984 5.444434 6.653550 7.923871 6.916617 20 H 3.371326 4.097579 5.109000 6.473714 4.892956 21 H 2.000433 2.886865 3.163401 4.633850 3.047310 22 H 3.375612 2.087985 2.982858 4.166725 2.676157 23 H 2.949209 2.018229 3.564700 4.560156 3.994201 24 H 2.615255 3.896169 4.471998 5.045701 5.838544 25 H 3.838856 6.335047 7.236434 8.436891 7.808123 26 H 2.992750 5.635911 6.318548 7.405026 7.109268 27 H 4.215384 4.873127 6.404103 7.386606 6.942727 28 H 2.682245 5.050369 5.667786 7.062048 5.822546 29 H 5.071762 3.139221 2.147769 2.586551 0.971610 30 H 1.778595 2.450058 2.169274 3.281927 3.157060 16 17 18 19 20 16 O 0.000000 17 H 4.005043 0.000000 18 H 5.936414 2.426812 0.000000 19 H 6.371396 3.797312 2.589404 0.000000 20 H 5.139107 3.963298 4.281396 2.523099 0.000000 21 H 2.750734 3.649263 4.854016 4.217800 2.581021 22 H 3.741243 3.780425 5.422969 4.758282 2.672571 23 H 4.175610 2.386715 4.036390 3.928369 2.767022 24 H 3.804819 2.215172 3.424786 5.324238 5.688977 25 H 6.431872 4.176516 2.393770 2.582816 4.489713 26 H 5.326790 3.552045 2.542387 3.625042 4.901675 27 H 6.550208 3.028591 2.388396 2.326482 3.430417 28 H 4.868319 4.051537 3.660939 2.633767 2.824633 29 H 3.288448 5.875557 7.988121 7.748211 5.654434 30 H 0.990948 3.195609 4.985598 5.539734 4.604998 21 22 23 24 25 21 H 0.000000 22 H 2.381901 0.000000 23 H 3.068038 1.773578 0.000000 24 H 4.548014 5.388114 4.388569 0.000000 25 H 4.938183 6.312486 5.461791 4.571958 0.000000 26 H 4.502674 6.088879 5.276097 3.238172 1.645647 27 H 4.986930 4.569805 3.085639 5.006087 4.083753 28 H 2.781671 4.584512 4.438257 4.751801 2.549523 29 H 3.993689 3.246627 4.575829 6.574574 8.738013 30 H 2.374968 3.631327 3.733527 2.995795 5.474542 26 27 28 29 30 26 H 0.000000 27 H 4.645794 0.000000 28 H 2.739216 4.458055 0.000000 29 H 8.038507 7.616584 6.773170 0.000000 30 H 4.357935 5.772573 4.089187 4.003364 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243447 1.241927 0.490415 2 6 0 2.662296 0.676073 0.388186 3 6 0 2.609297 -0.865318 0.534757 4 6 0 1.600798 -1.481475 -0.464627 5 6 0 0.237203 -0.763134 -0.430449 6 6 0 -0.643897 -1.153113 0.777830 7 8 0 1.287547 2.614406 0.257846 8 7 0 3.226802 1.034693 -0.916886 9 8 0 2.222915 -1.237270 1.856251 10 8 0 2.162032 -1.459834 -1.759047 11 8 0 0.424765 0.661502 -0.536070 12 8 0 -1.688057 -0.195039 1.032967 13 15 0 -2.900245 0.143327 0.000878 14 8 0 -4.047802 0.778597 0.673324 15 8 0 -3.254383 -1.282880 -0.705400 16 8 0 -2.190267 0.960467 -1.176509 17 1 0 0.813737 1.010240 1.471859 18 1 0 3.228599 1.088319 1.244350 19 1 0 3.592121 -1.285909 0.276927 20 1 0 1.448191 -2.531921 -0.188951 21 1 0 -0.288549 -1.019077 -1.353731 22 1 0 -1.077736 -2.142668 0.592593 23 1 0 -0.067834 -1.195802 1.701251 24 1 0 0.473433 3.017333 0.598499 25 1 0 4.236282 0.910474 -0.919693 26 1 0 3.030999 2.013721 -1.115378 27 1 0 2.908371 -0.934769 2.472765 28 1 0 2.385368 -0.519020 -1.934941 29 1 0 -4.122138 -1.580298 -0.385134 30 1 0 -1.233645 1.127269 -0.978946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8718370 0.3024309 0.2788250 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1499.4648668020 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00043882 A.U. after 12 cycles Convg = 0.3818D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003461810 RMS 0.000716366 Step number 42 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 2.63D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -22.77092 0.00311 0.00378 0.00564 0.00713 Eigenvalues --- 0.00887 0.01032 0.01432 0.01604 0.02290 Eigenvalues --- 0.02809 0.03418 0.03616 0.04259 0.04556 Eigenvalues --- 0.04877 0.05005 0.05179 0.05520 0.05720 Eigenvalues --- 0.05767 0.05863 0.06179 0.06593 0.06831 Eigenvalues --- 0.07120 0.07318 0.07923 0.09141 0.09738 Eigenvalues --- 0.10778 0.11072 0.11954 0.13148 0.14303 Eigenvalues --- 0.14753 0.14997 0.15173 0.15845 0.15990 Eigenvalues --- 0.16130 0.16234 0.16735 0.17055 0.17209 Eigenvalues --- 0.17963 0.18211 0.19474 0.20787 0.21643 Eigenvalues --- 0.22419 0.24966 0.25576 0.26258 0.27299 Eigenvalues --- 0.28358 0.29044 0.29472 0.31336 0.34253 Eigenvalues --- 0.34409 0.34455 0.34508 0.34558 0.34781 Eigenvalues --- 0.35405 0.37267 0.37623 0.38715 0.40883 Eigenvalues --- 0.41419 0.43984 0.44232 0.44579 0.51236 Eigenvalues --- 0.51592 0.52140 0.57289 0.59597 0.73844 Eigenvalues --- 0.78500 0.98634 1.00423 1.819981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.770916 Eigenvector: 1 R1 0.00647 R2 -0.00675 R3 -0.04950 R4 0.00376 R5 -0.02108 R6 -0.07162 R7 0.03105 R8 -0.02619 R9 0.01163 R10 0.01736 R11 -0.02620 R12 0.10062 R13 0.03148 R14 0.08794 R15 -0.08102 R16 0.02330 R17 0.06870 R18 -0.00405 R19 0.02049 R20 0.04849 R21 -0.04165 R22 -0.08476 R23 0.01844 R24 0.02428 R25 0.51830 R26 -0.11422 R27 0.25920 R28 0.24418 R29 0.00965 R30 0.00285 A1 0.03066 A2 0.01250 A3 0.00101 A4 -0.07986 A5 0.02222 A6 0.01164 A7 -0.00692 A8 0.01439 A9 -0.03242 A10 0.01245 A11 -0.01873 A12 0.02879 A13 -0.04428 A14 0.00281 A15 0.01895 A16 0.00205 A17 -0.02821 A18 0.04714 A19 -0.00783 A20 -0.06786 A21 -0.04151 A22 0.03199 A23 -0.01712 A24 0.10589 A25 -0.14866 A26 0.05537 A27 0.02407 A28 0.09556 A29 0.03766 A30 -0.05770 A31 0.04871 A32 -0.03917 A33 -0.07436 A34 -0.04637 A35 0.07923 A36 0.03452 A37 0.01340 A38 0.07815 A39 0.07691 A40 -0.00014 A41 -0.01408 A42 0.10195 A43 -0.05048 A44 -0.20569 A45 0.03073 A46 -0.01778 A47 -0.11582 A48 -0.10125 A49 -0.01065 A50 0.22283 A51 0.01836 A52 -0.03723 D1 0.00873 D2 0.02842 D3 0.05186 D4 -0.06264 D5 -0.04296 D6 -0.01951 D7 -0.03979 D8 -0.02010 D9 0.00334 D10 0.03944 D11 0.05252 D12 0.07613 D13 -0.00514 D14 -0.00689 D15 -0.02128 D16 0.03458 D17 0.05980 D18 -0.01404 D19 0.01366 D20 0.03888 D21 -0.03496 D22 -0.01788 D23 0.00733 D24 -0.06650 D25 0.05237 D26 -0.04403 D27 0.06025 D28 -0.03615 D29 0.06519 D30 -0.03122 D31 -0.00732 D32 -0.02074 D33 0.04564 D34 -0.03060 D35 -0.04402 D36 0.02237 D37 0.01047 D38 -0.00295 D39 0.06344 D40 -0.03879 D41 0.01318 D42 0.01948 D43 -0.03504 D44 0.02198 D45 -0.00621 D46 0.03543 D47 0.09246 D48 0.06426 D49 -0.10252 D50 -0.04549 D51 -0.07368 D52 -0.19285 D53 -0.22911 D54 -0.16588 D55 0.07397 D56 0.01973 D57 -0.00908 D58 0.04064 D59 -0.01360 D60 -0.04241 D61 0.03431 D62 -0.01993 D63 -0.04874 D64 0.01311 D65 -0.06567 D66 -0.00878 D67 -0.05962 D68 -0.00974 D69 -0.07076 D70 -0.08977 D71 0.02894 D72 -0.16664 D73 -0.04848 D74 -0.01323 D75 -0.10105 D76 0.07962 D77 0.01923 D78 0.06043 DIIS coeff's: 1.40285 0.03904 -0.00860 -0.07400 -0.57928 DIIS coeff's: 0.02044 0.01102 0.18853 Cosine: 0.971 > 0.490 Length: 0.883 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02956274 RMS(Int)= 0.00063203 Iteration 2 RMS(Cart)= 0.00085376 RMS(Int)= 0.00001803 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001796 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89305 0.00030 -0.00317 0.00062 -0.00256 2.89050 R2 2.63190 0.00019 -0.00124 -0.00087 -0.00211 2.62979 R3 2.71280 -0.00058 0.00782 -0.00136 0.00644 2.71924 R4 2.07144 0.00039 -0.00163 0.00093 -0.00070 2.07073 R5 2.92766 0.00006 0.00196 -0.00155 0.00039 2.92805 R6 2.77120 0.00029 0.00163 0.00107 0.00270 2.77390 R7 2.09040 -0.00033 -0.00030 -0.00157 -0.00187 2.08853 R8 2.92480 0.00002 0.00052 -0.00040 0.00013 2.92493 R9 2.69509 0.00022 -0.00214 0.00150 -0.00064 2.69444 R10 2.07811 -0.00008 0.00002 -0.00030 -0.00029 2.07783 R11 2.91323 0.00076 -0.00181 0.00396 0.00216 2.91539 R12 2.66644 0.00032 0.00001 -0.00032 -0.00031 2.66613 R13 2.07244 -0.00026 -0.00016 0.00017 0.00001 2.07245 R14 2.92044 -0.00168 0.00363 -0.00246 0.00117 2.92162 R15 2.72273 0.00093 -0.00085 0.00323 0.00240 2.72513 R16 2.06523 0.00016 -0.00120 0.00118 -0.00002 2.06521 R17 2.72099 -0.00087 0.00490 -0.00204 0.00286 2.72385 R18 2.07160 -0.00054 -0.00003 -0.00101 -0.00104 2.07056 R19 2.05831 -0.00011 -0.00094 0.00026 -0.00068 2.05762 R20 1.83330 -0.00026 0.00018 0.00055 0.00073 1.83403 R21 1.92204 0.00020 0.00025 -0.00018 0.00007 1.92211 R22 1.92366 0.00040 0.00041 -0.00002 0.00039 1.92405 R23 1.83357 -0.00005 -0.00032 -0.00006 -0.00038 1.83318 R24 1.85727 -0.00022 0.00155 -0.00016 0.00139 1.85866 R25 3.07573 -0.00310 0.00788 -0.00028 0.00759 3.08332 R26 2.78543 0.00017 0.00024 -0.00067 -0.00043 2.78500 R27 3.08107 -0.00346 0.00728 0.00088 0.00816 3.08923 R28 3.02240 -0.00004 -0.01323 -0.00073 -0.01396 3.00843 R29 1.83608 -0.00012 -0.00145 -0.00013 -0.00158 1.83450 R30 1.87262 -0.00215 0.00492 -0.00117 0.00375 1.87637 A1 1.90047 -0.00084 0.00455 -0.00371 0.00085 1.90132 A2 1.90853 0.00004 -0.00436 0.00006 -0.00436 1.90417 A3 1.92301 0.00006 0.00230 0.00054 0.00283 1.92584 A4 1.87244 0.00074 -0.00130 0.00209 0.00083 1.87327 A5 1.95003 0.00012 0.00188 0.00082 0.00266 1.95269 A6 1.90837 -0.00011 -0.00327 0.00022 -0.00304 1.90533 A7 1.90680 0.00039 -0.00476 0.00054 -0.00426 1.90254 A8 1.90265 -0.00010 0.00106 0.00050 0.00158 1.90424 A9 1.85983 0.00002 0.00315 0.00077 0.00392 1.86376 A10 1.91843 -0.00040 0.00306 -0.00430 -0.00123 1.91720 A11 1.89133 0.00013 -0.00174 0.00352 0.00181 1.89313 A12 1.98296 -0.00001 -0.00105 -0.00080 -0.00188 1.98108 A13 1.93616 -0.00002 0.00008 -0.00177 -0.00173 1.93443 A14 1.93522 0.00005 -0.00228 0.00073 -0.00155 1.93367 A15 1.90474 0.00001 -0.00071 0.00098 0.00028 1.90502 A16 1.89437 0.00014 0.00253 -0.00002 0.00252 1.89688 A17 1.85324 0.00024 -0.00138 0.00194 0.00056 1.85380 A18 1.93867 -0.00042 0.00186 -0.00185 -0.00000 1.93866 A19 1.95685 -0.00009 0.00005 0.00233 0.00235 1.95920 A20 1.90400 0.00041 -0.00039 0.00077 0.00040 1.90440 A21 1.88565 0.00027 -0.00105 0.00037 -0.00068 1.88497 A22 1.94444 -0.00037 -0.00056 -0.00354 -0.00410 1.94034 A23 1.89406 0.00019 0.00169 0.00062 0.00233 1.89639 A24 1.87616 -0.00041 0.00027 -0.00057 -0.00030 1.87586 A25 1.98673 0.00108 0.00372 0.00055 0.00427 1.99100 A26 1.92193 0.00008 -0.00455 0.00441 -0.00017 1.92176 A27 1.87304 -0.00021 0.00014 -0.00143 -0.00128 1.87176 A28 1.96172 -0.00118 0.00199 -0.00600 -0.00396 1.95776 A29 1.90407 -0.00007 -0.00289 0.00382 0.00092 1.90500 A30 1.80520 0.00025 0.00124 -0.00132 -0.00009 1.80511 A31 1.96500 -0.00013 -0.00465 0.00197 -0.00268 1.96232 A32 1.89790 -0.00023 0.00033 0.00002 0.00032 1.89822 A33 1.95109 -0.00002 0.00006 -0.00134 -0.00127 1.94982 A34 1.92152 0.00049 0.00143 -0.00225 -0.00085 1.92068 A35 1.83318 -0.00042 0.00056 -0.00028 0.00033 1.83351 A36 1.89355 0.00034 0.00255 0.00185 0.00439 1.89795 A37 1.90083 0.00023 -0.00307 0.00265 -0.00042 1.90042 A38 1.93334 -0.00049 -0.00083 -0.00019 -0.00102 1.93232 A39 1.91207 -0.00031 -0.00194 0.00007 -0.00188 1.91019 A40 1.88371 0.00006 -0.00069 -0.00102 -0.00172 1.88199 A41 1.89237 0.00005 0.00088 -0.00046 0.00041 1.89278 A42 1.84341 -0.00098 -0.00012 0.00014 0.00001 1.84342 A43 2.00601 0.00013 -0.00130 0.00022 -0.00112 2.00489 A44 2.17250 0.00081 -0.01296 -0.00275 -0.01571 2.15679 A45 1.96074 -0.00084 0.00488 -0.00093 0.00395 1.96470 A46 1.82823 0.00075 -0.00439 -0.00113 -0.00545 1.82278 A47 1.81565 0.00168 -0.00306 0.00295 -0.00007 1.81558 A48 1.98835 0.00078 -0.00416 0.00054 -0.00359 1.98476 A49 2.05019 0.00079 -0.00152 0.00011 -0.00141 2.04878 A50 1.79717 -0.00319 0.00791 -0.00154 0.00639 1.80355 A51 1.89544 -0.00030 -0.00459 0.00166 -0.00292 1.89251 A52 1.94740 0.00053 0.00352 0.00353 0.00705 1.95445 D1 -3.06458 -0.00032 -0.00617 -0.00809 -0.01425 -3.07883 D2 -0.96784 -0.00063 -0.00465 -0.01271 -0.01735 -0.98519 D3 1.17877 -0.00068 -0.00342 -0.01292 -0.01631 1.16246 D4 -1.02369 0.00012 -0.00758 -0.00766 -0.01522 -1.03892 D5 1.07305 -0.00020 -0.00606 -0.01227 -0.01833 1.05472 D6 -3.06353 -0.00025 -0.00483 -0.01249 -0.01729 -3.08082 D7 1.07424 0.00005 -0.01293 -0.00701 -0.01996 1.05428 D8 -3.11221 -0.00026 -0.01141 -0.01163 -0.02306 -3.13527 D9 -0.96560 -0.00031 -0.01018 -0.01185 -0.02203 -0.98763 D10 -2.82204 -0.00085 -0.03616 -0.02998 -0.06617 -2.88820 D11 1.39740 -0.00086 -0.03272 -0.02922 -0.06192 1.33548 D12 -0.69398 -0.00127 -0.02899 -0.03130 -0.06028 -0.75426 D13 1.11106 -0.00047 0.01133 -0.00359 0.00775 1.11881 D14 -3.11361 -0.00103 0.01367 -0.00679 0.00688 -3.10672 D15 -0.99582 -0.00050 0.01325 -0.00442 0.00883 -0.98699 D16 0.92393 -0.00004 0.00642 0.00518 0.01159 0.93552 D17 -1.18237 -0.00024 0.00470 0.00591 0.01061 -1.17176 D18 2.95988 0.00025 0.00435 0.00710 0.01144 2.97132 D19 -1.16309 0.00008 0.00615 0.00685 0.01300 -1.15009 D20 3.01380 -0.00011 0.00444 0.00758 0.01202 3.02582 D21 0.87285 0.00037 0.00409 0.00877 0.01285 0.88571 D22 2.94372 0.00027 0.00663 0.00831 0.01495 2.95867 D23 0.83742 0.00007 0.00491 0.00904 0.01396 0.85139 D24 -1.30352 0.00055 0.00456 0.01023 0.01480 -1.28872 D25 2.86186 -0.00016 -0.02477 -0.00303 -0.02778 2.83407 D26 0.78573 0.00027 -0.02217 -0.00170 -0.02386 0.76187 D27 -1.33178 0.00002 -0.02808 -0.00466 -0.03276 -1.36454 D28 2.87528 0.00045 -0.02549 -0.00333 -0.02884 2.84644 D29 0.79075 -0.00011 -0.02881 -0.00384 -0.03264 0.75812 D30 -1.28538 0.00032 -0.02621 -0.00251 -0.02871 -1.31409 D31 -0.85809 0.00018 -0.00443 0.00438 -0.00003 -0.85812 D32 1.30422 -0.00006 -0.00540 0.00200 -0.00338 1.30083 D33 -2.94442 -0.00018 -0.00586 0.00195 -0.00389 -2.94832 D34 1.27222 0.00032 -0.00554 0.00414 -0.00140 1.27082 D35 -2.84866 0.00008 -0.00651 0.00177 -0.00475 -2.85341 D36 -0.81412 -0.00003 -0.00698 0.00171 -0.00526 -0.81938 D37 -2.92546 0.00003 -0.00279 0.00301 0.00023 -2.92524 D38 -0.76316 -0.00021 -0.00376 0.00064 -0.00312 -0.76628 D39 1.27139 -0.00033 -0.00423 0.00059 -0.00363 1.26775 D40 -1.11915 0.00005 -0.03327 -0.01492 -0.04820 -1.16735 D41 3.03316 -0.00005 -0.03359 -0.01316 -0.04673 2.98643 D42 1.00199 -0.00018 -0.03446 -0.01445 -0.04891 0.95308 D43 -1.35069 0.00037 0.00102 -0.00720 -0.00616 -1.35684 D44 0.87042 -0.00030 0.00294 -0.01119 -0.00826 0.86216 D45 2.82380 -0.00008 0.00224 -0.01135 -0.00911 2.81469 D46 2.79296 0.00017 0.00191 -0.00729 -0.00537 2.78759 D47 -1.26912 -0.00049 0.00382 -0.01129 -0.00747 -1.27659 D48 0.68426 -0.00028 0.00312 -0.01145 -0.00832 0.67594 D49 0.73071 0.00077 0.00085 -0.00490 -0.00403 0.72668 D50 2.95182 0.00011 0.00277 -0.00890 -0.00613 2.94569 D51 -1.37799 0.00033 0.00207 -0.00905 -0.00698 -1.38497 D52 -0.98699 0.00169 0.02212 0.01159 0.03371 -0.95328 D53 1.18264 0.00161 0.02151 0.01267 0.03417 1.21681 D54 -3.02757 0.00137 0.02342 0.01105 0.03447 -2.99310 D55 2.81605 -0.00086 -0.03113 0.00894 -0.02221 2.79383 D56 -1.33290 -0.00048 -0.03224 0.00740 -0.02484 -1.35775 D57 0.75728 -0.00022 -0.02886 0.00888 -0.01997 0.73731 D58 0.61574 -0.00087 -0.02964 0.00750 -0.02217 0.59357 D59 2.74997 -0.00050 -0.03075 0.00596 -0.02480 2.72518 D60 -1.44303 -0.00024 -0.02737 0.00744 -0.01992 -1.46295 D61 -1.37589 -0.00047 -0.03055 0.01018 -0.02039 -1.39628 D62 0.75835 -0.00010 -0.03166 0.00864 -0.02302 0.73533 D63 2.84853 0.00016 -0.02828 0.01012 -0.01814 2.83039 D64 -1.02058 0.00032 -0.00654 0.01217 0.00566 -1.01492 D65 1.21437 0.00091 -0.00366 0.01175 0.00811 1.22248 D66 -3.01755 0.00041 -0.00537 0.01259 0.00724 -3.01031 D67 1.10622 -0.00001 0.01796 -0.00865 0.00930 1.11552 D68 -1.01464 0.00003 0.01975 -0.00841 0.01133 -1.00331 D69 -3.04993 -0.00038 0.01573 -0.00933 0.00642 -3.04351 D70 2.79445 0.00003 -0.02805 -0.02573 -0.05382 2.74063 D71 0.62736 -0.00094 -0.02302 -0.02508 -0.04806 0.57929 D72 -1.25339 0.00169 -0.02905 -0.02406 -0.05311 -1.30650 D73 1.91733 -0.00013 0.00241 -0.00340 -0.00095 1.91638 D74 -0.23205 -0.00007 0.00187 -0.00178 0.00007 -0.23199 D75 -2.47157 0.00081 0.00053 -0.00111 -0.00060 -2.47217 D76 -0.07646 0.00039 0.05630 0.04228 0.09854 0.02208 D77 2.10267 0.00117 0.05920 0.04353 0.10272 2.20538 D78 -1.98023 0.00013 0.05916 0.04306 0.10226 -1.87796 Item Value Threshold Converged? Maximum Force 0.003462 0.002500 NO RMS Force 0.000716 0.001667 YES Maximum Displacement 0.111395 0.010000 NO RMS Displacement 0.029456 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529586 0.000000 3 C 2.506841 1.549458 0.000000 4 C 2.907161 2.549999 1.547804 0.000000 5 C 2.428109 2.937890 2.566015 1.542756 0.000000 6 C 3.065783 3.808956 3.286567 2.591611 1.546053 7 O 1.391627 2.378634 3.729271 4.172946 3.605855 8 N 2.442142 1.467884 2.469798 3.019745 3.509665 9 O 2.981941 2.449950 1.425839 2.417155 3.070064 10 O 3.635571 3.066369 2.411706 1.410856 2.437814 11 O 1.438960 2.418827 2.872300 2.447336 1.442076 12 O 3.292875 4.474489 4.374790 3.836117 2.483681 13 P 4.294085 5.583384 5.618114 4.801945 3.284569 14 O 5.328700 6.729155 6.866559 6.190669 4.686172 15 O 5.239742 6.268988 5.959848 4.809850 3.478409 16 O 3.796475 5.083427 5.415558 4.591403 3.093765 17 H 1.095785 2.169263 2.747381 3.240725 2.659969 18 H 2.130142 1.105203 2.169622 3.489512 3.903613 19 H 3.454155 2.174290 1.099538 2.134278 3.470936 20 H 3.837926 3.477430 2.155821 1.096694 2.159913 21 H 3.298573 3.819309 3.462682 2.138705 1.092860 22 H 4.109697 4.705749 3.929348 2.971893 2.163427 23 H 3.033608 3.581984 2.950931 2.746885 2.195822 24 H 1.937241 3.218438 4.430240 4.744622 3.903170 25 H 3.322066 2.060438 2.828640 3.596406 4.363089 26 H 2.515384 2.046081 3.341522 3.810112 3.965946 27 H 3.400076 2.666410 1.962006 3.260312 3.965090 28 H 3.214473 2.611149 2.489017 1.924884 2.647264 29 H 6.077305 7.137403 6.781203 5.660810 4.369337 30 H 2.854920 4.121046 4.566498 3.878516 2.453992 6 7 8 9 10 6 C 0.000000 7 O 4.262395 0.000000 8 N 4.754788 2.774543 0.000000 9 O 3.080711 4.257353 3.723178 0.000000 10 O 3.795511 4.638030 2.825523 3.624632 0.000000 11 O 2.480446 2.280405 2.840109 3.540917 3.004054 12 O 1.441401 4.137583 5.408351 4.129712 4.918523 13 P 2.709446 4.836204 6.222894 5.619381 5.581600 14 O 3.907684 5.667057 7.447316 6.702360 7.031089 15 O 2.968391 5.999320 6.797306 6.021567 5.448213 16 O 3.283370 4.053058 5.388043 5.788868 5.041927 17 H 2.696921 2.067364 3.397983 2.656478 4.276833 18 H 4.521043 2.652914 2.161097 2.611809 4.074312 19 H 4.278324 4.530530 2.640316 2.090362 2.496262 20 H 2.692895 5.168226 4.042387 2.545701 2.030448 21 H 2.166350 4.279654 4.071905 4.086961 2.514881 22 H 1.095692 5.318849 5.559198 3.687232 4.068659 23 H 1.088847 4.301734 4.772218 2.312788 4.121611 24 H 4.300781 0.970529 3.717981 4.764339 5.319474 25 H 5.573928 3.599421 1.017134 4.060291 3.264633 26 H 5.185196 2.306002 1.018161 4.474755 3.611335 27 H 3.973457 4.502710 3.951007 0.970078 4.324661 28 H 4.128307 3.995265 2.007784 3.850822 0.983562 29 H 3.646209 6.823055 7.733288 6.710914 6.351683 30 H 2.938673 3.141423 4.413762 5.040735 4.328463 11 12 13 14 15 11 O 0.000000 12 O 2.753150 0.000000 13 P 3.383087 1.631624 0.000000 14 O 4.638852 2.584556 1.473760 0.000000 15 O 4.094510 2.581605 1.634752 2.604335 0.000000 16 O 2.694108 2.540792 1.591994 2.620093 2.531296 17 H 2.075271 2.794104 4.073772 4.952844 5.111363 18 H 3.349832 5.087527 6.316946 7.332121 7.130278 19 H 3.807377 5.442150 6.645528 7.930805 6.866291 20 H 3.373835 4.105045 5.113449 6.474780 4.854949 21 H 2.001432 2.896229 3.161506 4.634411 2.978090 22 H 3.370532 2.088281 2.966135 4.131489 2.630101 23 H 2.954938 2.019508 3.563319 4.562907 3.966907 24 H 2.587984 3.848602 4.405854 5.031373 5.748351 25 H 3.831360 6.322999 7.207369 8.437241 7.731120 26 H 2.957738 5.593387 6.253526 7.380083 6.991612 27 H 4.234480 4.894914 6.424166 7.426424 6.932720 28 H 2.700108 5.059611 5.671511 7.082393 5.766820 29 H 5.006226 3.137883 2.149047 2.583365 0.970775 30 H 1.752112 2.450402 2.168809 3.311601 3.121331 16 17 18 19 20 16 O 0.000000 17 H 3.976634 0.000000 18 H 5.910254 2.439141 0.000000 19 H 6.378473 3.785323 2.584643 0.000000 20 H 5.180107 3.948887 4.283346 2.521481 0.000000 21 H 2.803867 3.648081 4.855185 4.217188 2.585679 22 H 3.759079 3.779692 5.454505 4.786314 2.699808 23 H 4.184970 2.393572 4.073194 3.937389 2.758523 24 H 3.692577 2.232903 3.447588 5.326612 5.675354 25 H 6.400704 4.176814 2.382846 2.607434 4.501113 26 H 5.250206 3.551135 2.550853 3.630912 4.881554 27 H 6.565945 3.044164 2.420845 2.309806 3.420801 28 H 4.906752 4.050230 3.636446 2.611931 2.823433 29 H 3.288824 5.841675 7.953179 7.693668 5.601589 30 H 0.992933 3.177896 4.956644 5.520708 4.606436 21 22 23 24 25 21 H 0.000000 22 H 2.376379 0.000000 23 H 3.066206 1.775636 0.000000 24 H 4.519158 5.360460 4.393015 0.000000 25 H 4.928727 6.332022 5.483612 4.566997 0.000000 26 H 4.456559 6.065871 5.274316 3.231274 1.644813 27 H 4.999874 4.615032 3.121608 5.046293 4.106321 28 H 2.796135 4.602535 4.445071 4.747439 2.525107 29 H 3.917772 3.178297 4.541473 6.498359 8.664005 30 H 2.386291 3.626083 3.735091 2.919138 5.428946 26 27 28 29 30 26 H 0.000000 27 H 4.671678 0.000000 28 H 2.704090 4.443052 0.000000 29 H 7.927903 7.607447 6.712284 0.000000 30 H 4.278822 5.776701 4.093502 3.975335 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231515 1.239554 0.495650 2 6 0 2.653739 0.689472 0.375984 3 6 0 2.614004 -0.851229 0.535619 4 6 0 1.606686 -1.481645 -0.456140 5 6 0 0.235869 -0.774541 -0.425123 6 6 0 -0.648263 -1.165395 0.781453 7 8 0 1.257954 2.612656 0.270886 8 7 0 3.195106 1.040087 -0.942604 9 8 0 2.236316 -1.213049 1.862063 10 8 0 2.161265 -1.461426 -1.753270 11 8 0 0.411766 0.652832 -0.531178 12 8 0 -1.681360 -0.195011 1.043567 13 15 0 -2.889864 0.140597 -0.000024 14 8 0 -4.069028 0.720178 0.667531 15 8 0 -3.190214 -1.282152 -0.747010 16 8 0 -2.189431 1.010367 -1.134633 17 1 0 0.809559 0.994391 1.476769 18 1 0 3.231878 1.113794 1.216923 19 1 0 3.599132 -1.266072 0.277912 20 1 0 1.465981 -2.532149 -0.174394 21 1 0 -0.284286 -1.035519 -1.350149 22 1 0 -1.095257 -2.146787 0.587528 23 1 0 -0.070991 -1.219792 1.703074 24 1 0 0.417187 2.995845 0.567878 25 1 0 4.208358 0.951655 -0.950600 26 1 0 2.964981 2.008467 -1.156930 27 1 0 2.942338 -0.938396 2.467992 28 1 0 2.404269 -0.523556 -1.922805 29 1 0 -4.052641 -1.610818 -0.446006 30 1 0 -1.217734 1.126929 -0.966904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8720467 0.3043232 0.2805310 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1501.3646279402 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00076943 A.U. after 11 cycles Convg = 0.9490D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004965126 RMS 0.000851530 Step number 43 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 2.78D-01 DXMaxT set to 8.33D-01 Eigenvalues --- -22.82011 0.00248 0.00364 0.00595 0.00706 Eigenvalues --- 0.00882 0.01032 0.01439 0.01549 0.02252 Eigenvalues --- 0.02880 0.03419 0.03600 0.04265 0.04560 Eigenvalues --- 0.04873 0.05035 0.05205 0.05533 0.05711 Eigenvalues --- 0.05789 0.05873 0.06174 0.06594 0.06857 Eigenvalues --- 0.07131 0.07315 0.07954 0.09154 0.09733 Eigenvalues --- 0.10849 0.11082 0.11922 0.13147 0.14336 Eigenvalues --- 0.14724 0.14928 0.15205 0.15882 0.16001 Eigenvalues --- 0.16123 0.16239 0.16720 0.17058 0.17206 Eigenvalues --- 0.17939 0.18223 0.19493 0.21018 0.21904 Eigenvalues --- 0.22427 0.25281 0.25625 0.26098 0.27080 Eigenvalues --- 0.28385 0.29057 0.29313 0.31337 0.34248 Eigenvalues --- 0.34411 0.34449 0.34508 0.34558 0.34783 Eigenvalues --- 0.35349 0.37399 0.37653 0.38875 0.40950 Eigenvalues --- 0.41536 0.43961 0.44149 0.44435 0.51252 Eigenvalues --- 0.51591 0.52266 0.57487 0.62708 0.74951 Eigenvalues --- 0.78660 0.99503 1.07887 1.856751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.820115 Eigenvector: 1 R1 0.00628 R2 -0.00677 R3 -0.04909 R4 0.00381 R5 -0.02114 R6 -0.07156 R7 0.03101 R8 -0.02633 R9 0.01158 R10 0.01738 R11 -0.02597 R12 0.10078 R13 0.03147 R14 0.08785 R15 -0.08080 R16 0.02327 R17 0.06875 R18 -0.00414 R19 0.02049 R20 0.04855 R21 -0.04167 R22 -0.08479 R23 0.01843 R24 0.02429 R25 0.51873 R26 -0.11425 R27 0.25988 R28 0.24263 R29 0.00943 R30 0.00287 A1 0.03059 A2 0.01214 A3 0.00107 A4 -0.07973 A5 0.02203 A6 0.01182 A7 -0.00693 A8 0.01429 A9 -0.03234 A10 0.01257 A11 -0.01877 A12 0.02877 A13 -0.04452 A14 0.00301 A15 0.01892 A16 0.00204 A17 -0.02809 A18 0.04710 A19 -0.00785 A20 -0.06799 A21 -0.04132 A22 0.03209 A23 -0.01703 A24 0.10591 A25 -0.14840 A26 0.05530 A27 0.02410 A28 0.09502 A29 0.03784 A30 -0.05746 A31 0.04784 A32 -0.03885 A33 -0.07437 A34 -0.04623 A35 0.07966 A36 0.03468 A37 0.01344 A38 0.07835 A39 0.07713 A40 0.00022 A41 -0.01406 A42 0.10221 A43 -0.05050 A44 -0.20742 A45 0.03063 A46 -0.01758 A47 -0.11585 A48 -0.10130 A49 -0.00994 A50 0.22242 A51 0.01816 A52 -0.03730 D1 0.00869 D2 0.02835 D3 0.05180 D4 -0.06278 D5 -0.04312 D6 -0.01967 D7 -0.03998 D8 -0.02032 D9 0.00313 D10 0.03892 D11 0.05235 D12 0.07595 D13 -0.00545 D14 -0.00706 D15 -0.02134 D16 0.03448 D17 0.05964 D18 -0.01414 D19 0.01372 D20 0.03888 D21 -0.03490 D22 -0.01787 D23 0.00729 D24 -0.06650 D25 0.05240 D26 -0.04385 D27 0.06021 D28 -0.03604 D29 0.06508 D30 -0.03117 D31 -0.00746 D32 -0.02091 D33 0.04558 D34 -0.03070 D35 -0.04414 D36 0.02234 D37 0.01037 D38 -0.00307 D39 0.06341 D40 -0.03890 D41 0.01325 D42 0.01928 D43 -0.03497 D44 0.02173 D45 -0.00629 D46 0.03549 D47 0.09218 D48 0.06417 D49 -0.10248 D50 -0.04578 D51 -0.07379 D52 -0.19265 D53 -0.22867 D54 -0.16587 D55 0.07393 D56 0.01970 D57 -0.00898 D58 0.04034 D59 -0.01389 D60 -0.04258 D61 0.03418 D62 -0.02005 D63 -0.04874 D64 0.01336 D65 -0.06556 D66 -0.00865 D67 -0.05936 D68 -0.00958 D69 -0.07113 D70 -0.08973 D71 0.02894 D72 -0.16643 D73 -0.04784 D74 -0.01361 D75 -0.10147 D76 0.07974 D77 0.01954 D78 0.06098 DIIS coeff's: 1.59453 -0.38243 -1.13305 0.56787 0.04499 DIIS coeff's: 0.39130 0.08848 0.00654 -0.17823 Cosine: 0.876 > 0.410 Length: 1.469 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03357831 RMS(Int)= 0.00090591 Iteration 2 RMS(Cart)= 0.00112988 RMS(Int)= 0.00002996 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00002987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002987 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89050 0.00023 -0.00031 0.00116 0.00087 2.89137 R2 2.62979 0.00029 -0.00121 0.00091 -0.00030 2.62949 R3 2.71924 -0.00151 0.00004 -0.00218 -0.00212 2.71712 R4 2.07073 0.00045 0.00048 0.00028 0.00076 2.07149 R5 2.92805 0.00004 -0.00031 -0.00081 -0.00108 2.92697 R6 2.77390 0.00031 0.00181 0.00103 0.00284 2.77674 R7 2.08853 -0.00016 -0.00124 -0.00008 -0.00132 2.08721 R8 2.92493 -0.00001 -0.00108 -0.00003 -0.00112 2.92381 R9 2.69444 0.00046 0.00149 0.00065 0.00214 2.69658 R10 2.07783 -0.00009 -0.00024 -0.00024 -0.00048 2.07734 R11 2.91539 0.00035 0.00104 0.00020 0.00121 2.91660 R12 2.66613 0.00045 -0.00074 0.00075 0.00001 2.66615 R13 2.07245 -0.00023 0.00028 -0.00037 -0.00010 2.07236 R14 2.92162 -0.00121 -0.00101 -0.00196 -0.00297 2.91864 R15 2.72513 0.00092 0.00277 0.00180 0.00454 2.72967 R16 2.06521 0.00018 -0.00019 0.00089 0.00069 2.06590 R17 2.72385 -0.00100 -0.00048 -0.00053 -0.00101 2.72284 R18 2.07056 -0.00047 0.00015 -0.00090 -0.00075 2.06981 R19 2.05762 0.00027 0.00073 0.00006 0.00079 2.05841 R20 1.83403 -0.00027 0.00047 -0.00020 0.00027 1.83430 R21 1.92211 0.00022 0.00007 0.00042 0.00049 1.92259 R22 1.92405 0.00037 0.00027 0.00034 0.00062 1.92466 R23 1.83318 -0.00001 -0.00009 -0.00014 -0.00023 1.83296 R24 1.85866 -0.00014 0.00043 0.00078 0.00121 1.85987 R25 3.08332 -0.00379 0.00053 -0.00103 -0.00050 3.08283 R26 2.78500 0.00024 -0.00047 0.00006 -0.00041 2.78459 R27 3.08923 -0.00497 0.00267 -0.00133 0.00134 3.09057 R28 3.00843 0.00356 -0.00291 0.00118 -0.00173 3.00670 R29 1.83450 0.00073 -0.00019 0.00045 0.00026 1.83476 R30 1.87637 -0.00277 0.00008 -0.00185 -0.00177 1.87460 A1 1.90132 -0.00096 -0.00473 0.00078 -0.00395 1.89738 A2 1.90417 0.00041 0.00121 0.00240 0.00369 1.90786 A3 1.92584 -0.00019 -0.00136 0.00072 -0.00062 1.92522 A4 1.87327 0.00079 0.00435 -0.00245 0.00184 1.87511 A5 1.95269 0.00023 0.00091 -0.00121 -0.00022 1.95248 A6 1.90533 -0.00024 -0.00029 -0.00023 -0.00057 1.90476 A7 1.90254 0.00010 0.00020 -0.00000 0.00029 1.90282 A8 1.90424 0.00002 0.00119 -0.00090 0.00025 1.90449 A9 1.86376 -0.00001 -0.00049 0.00137 0.00086 1.86462 A10 1.91720 -0.00018 -0.00141 -0.00125 -0.00268 1.91452 A11 1.89313 0.00028 0.00206 0.00232 0.00434 1.89747 A12 1.98108 -0.00019 -0.00147 -0.00143 -0.00286 1.97822 A13 1.93443 0.00016 -0.00017 -0.00023 -0.00033 1.93410 A14 1.93367 0.00029 0.00015 0.00059 0.00074 1.93441 A15 1.90502 -0.00012 0.00046 0.00022 0.00066 1.90567 A16 1.89688 -0.00031 -0.00010 -0.00130 -0.00142 1.89546 A17 1.85380 0.00029 0.00193 0.00059 0.00251 1.85631 A18 1.93866 -0.00030 -0.00225 0.00012 -0.00212 1.93654 A19 1.95920 -0.00041 0.00006 -0.00050 -0.00040 1.95880 A20 1.90440 0.00055 0.00156 0.00320 0.00475 1.90915 A21 1.88497 0.00032 0.00014 -0.00100 -0.00086 1.88410 A22 1.94034 -0.00005 -0.00248 0.00071 -0.00175 1.93859 A23 1.89639 0.00002 -0.00019 -0.00144 -0.00166 1.89473 A24 1.87586 -0.00043 0.00097 -0.00109 -0.00012 1.87574 A25 1.99100 0.00001 0.00191 -0.00268 -0.00076 1.99024 A26 1.92176 0.00013 0.00027 0.00083 0.00112 1.92289 A27 1.87176 -0.00011 -0.00239 -0.00061 -0.00303 1.86873 A28 1.95776 -0.00030 -0.00392 0.00374 -0.00022 1.95754 A29 1.90500 0.00020 0.00468 -0.00177 0.00292 1.90792 A30 1.80511 0.00008 -0.00063 0.00056 -0.00006 1.80505 A31 1.96232 0.00185 0.00599 -0.00068 0.00536 1.96768 A32 1.89822 -0.00059 0.00234 -0.00290 -0.00044 1.89778 A33 1.94982 -0.00040 -0.00406 0.00039 -0.00368 1.94614 A34 1.92068 -0.00020 -0.00073 -0.00108 -0.00168 1.91899 A35 1.83351 -0.00101 -0.00257 0.00337 0.00075 1.83426 A36 1.89795 0.00032 -0.00160 0.00113 -0.00046 1.89749 A37 1.90042 -0.00002 0.00192 -0.00334 -0.00142 1.89900 A38 1.93232 -0.00055 -0.00128 -0.00138 -0.00267 1.92965 A39 1.91019 -0.00017 -0.00028 -0.00248 -0.00277 1.90742 A40 1.88199 0.00003 -0.00218 -0.00058 -0.00278 1.87921 A41 1.89278 0.00009 0.00007 -0.00026 -0.00019 1.89259 A42 1.84342 -0.00131 -0.00096 -0.00184 -0.00280 1.84062 A43 2.00489 0.00011 0.00108 0.00085 0.00196 2.00686 A44 2.15679 0.00350 -0.00737 0.00361 -0.00375 2.15304 A45 1.96470 -0.00073 0.00129 0.00428 0.00556 1.97026 A46 1.82278 0.00073 -0.00421 0.00188 -0.00240 1.82039 A47 1.81558 0.00157 0.00101 -0.00211 -0.00110 1.81448 A48 1.98476 0.00085 -0.00053 0.00092 0.00035 1.98511 A49 2.04878 0.00019 0.00033 -0.00367 -0.00333 2.04545 A50 1.80355 -0.00259 0.00181 -0.00131 0.00049 1.80405 A51 1.89251 -0.00010 0.00219 -0.00168 0.00051 1.89302 A52 1.95445 -0.00009 0.00250 -0.00189 0.00061 1.95506 D1 -3.07883 -0.00025 -0.00205 0.00326 0.00119 -3.07764 D2 -0.98519 -0.00040 -0.00293 0.00120 -0.00175 -0.98694 D3 1.16246 -0.00062 -0.00428 -0.00021 -0.00453 1.15792 D4 -1.03892 0.00038 0.00114 0.00211 0.00324 -1.03568 D5 1.05472 0.00023 0.00026 0.00006 0.00030 1.05502 D6 -3.08082 0.00001 -0.00109 -0.00136 -0.00249 -3.08330 D7 1.05428 0.00022 0.00067 0.00378 0.00448 1.05876 D8 -3.13527 0.00008 -0.00021 0.00172 0.00155 -3.13373 D9 -0.98763 -0.00015 -0.00156 0.00030 -0.00124 -0.98887 D10 -2.88820 -0.00037 -0.02540 -0.02995 -0.05530 -2.94351 D11 1.33548 -0.00078 -0.02669 -0.03186 -0.05858 1.27690 D12 -0.75426 -0.00112 -0.02962 -0.02930 -0.05894 -0.81320 D13 1.11881 -0.00057 -0.00441 -0.00516 -0.00955 1.10926 D14 -3.10672 -0.00105 -0.00691 -0.00431 -0.01122 -3.11795 D15 -0.98699 -0.00044 -0.00334 -0.00736 -0.01071 -0.99770 D16 0.93552 -0.00016 0.00169 0.00076 0.00247 0.93799 D17 -1.17176 -0.00007 0.00183 0.00216 0.00399 -1.16777 D18 2.97132 0.00021 0.00424 0.00147 0.00573 2.97705 D19 -1.15009 -0.00014 0.00099 0.00261 0.00360 -1.14649 D20 3.02582 -0.00004 0.00112 0.00401 0.00512 3.03093 D21 0.88571 0.00024 0.00354 0.00332 0.00686 0.89257 D22 2.95867 0.00003 0.00236 0.00366 0.00603 2.96469 D23 0.85139 0.00013 0.00250 0.00505 0.00754 0.85893 D24 -1.28872 0.00040 0.00491 0.00437 0.00928 -1.27944 D25 2.83407 -0.00013 -0.02098 -0.00915 -0.03017 2.80390 D26 0.76187 0.00027 -0.01735 -0.00604 -0.02343 0.73844 D27 -1.36454 -0.00011 -0.02087 -0.01045 -0.03128 -1.39582 D28 2.84644 0.00030 -0.01724 -0.00734 -0.02454 2.82190 D29 0.75812 -0.00001 -0.02026 -0.00936 -0.02961 0.72850 D30 -1.31409 0.00040 -0.01662 -0.00624 -0.02287 -1.33696 D31 -0.85812 -0.00016 -0.00203 -0.00274 -0.00480 -0.86293 D32 1.30083 -0.00010 -0.00399 0.00014 -0.00388 1.29695 D33 -2.94832 -0.00014 -0.00192 0.00001 -0.00194 -2.95026 D34 1.27082 0.00009 -0.00202 -0.00300 -0.00503 1.26579 D35 -2.85341 0.00015 -0.00398 -0.00013 -0.00411 -2.85752 D36 -0.81938 0.00011 -0.00191 -0.00025 -0.00217 -0.82155 D37 -2.92524 -0.00026 -0.00367 -0.00322 -0.00690 -2.93213 D38 -0.76628 -0.00021 -0.00563 -0.00035 -0.00597 -0.77226 D39 1.26775 -0.00025 -0.00356 -0.00047 -0.00404 1.26372 D40 -1.16735 0.00018 -0.02055 -0.00581 -0.02633 -1.19368 D41 2.98643 0.00001 -0.02037 -0.00505 -0.02546 2.96098 D42 0.95308 0.00001 -0.02140 -0.00505 -0.02644 0.92664 D43 -1.35684 0.00029 0.00274 -0.00324 -0.00053 -1.35737 D44 0.86216 0.00000 -0.00086 0.00038 -0.00049 0.86167 D45 2.81469 0.00011 -0.00270 0.00112 -0.00160 2.81309 D46 2.78759 -0.00010 0.00244 -0.00755 -0.00513 2.78246 D47 -1.27659 -0.00038 -0.00116 -0.00393 -0.00509 -1.28168 D48 0.67594 -0.00028 -0.00300 -0.00319 -0.00620 0.66974 D49 0.72668 0.00044 0.00283 -0.00574 -0.00293 0.72375 D50 2.94569 0.00016 -0.00077 -0.00212 -0.00290 2.94279 D51 -1.38497 0.00026 -0.00261 -0.00139 -0.00400 -1.38898 D52 -0.95328 0.00135 0.02180 0.01139 0.03318 -0.92010 D53 1.21681 0.00118 0.02132 0.01350 0.03483 1.25164 D54 -2.99310 0.00091 0.02027 0.01148 0.03175 -2.96135 D55 2.79383 -0.00054 -0.00880 0.01593 0.00717 2.80100 D56 -1.35775 0.00002 -0.00378 0.01209 0.00828 -1.34947 D57 0.73731 -0.00023 -0.00666 0.01183 0.00514 0.74245 D58 0.59357 -0.00048 -0.00745 0.01384 0.00644 0.60001 D59 2.72518 0.00008 -0.00243 0.00999 0.00755 2.73273 D60 -1.46295 -0.00016 -0.00531 0.00974 0.00441 -1.45854 D61 -1.39628 -0.00053 -0.00728 0.01212 0.00489 -1.39139 D62 0.73533 0.00003 -0.00226 0.00827 0.00599 0.74132 D63 2.83039 -0.00021 -0.00514 0.00802 0.00286 2.83325 D64 -1.01492 0.00014 0.00438 0.00370 0.00803 -1.00689 D65 1.22248 0.00002 0.00405 0.00372 0.00775 1.23023 D66 -3.01031 0.00016 0.00733 0.00376 0.01106 -2.99925 D67 1.11552 0.00019 -0.00552 -0.01276 -0.01831 1.09721 D68 -1.00331 -0.00018 -0.01243 -0.00783 -0.02021 -1.02352 D69 -3.04351 0.00010 -0.00876 -0.01048 -0.01926 -3.06277 D70 2.74063 0.00015 -0.03007 -0.01555 -0.04559 2.69504 D71 0.57929 -0.00096 -0.02720 -0.02046 -0.04768 0.53161 D72 -1.30650 0.00105 -0.02806 -0.01895 -0.04701 -1.35351 D73 1.91638 -0.00011 -0.01325 -0.00898 -0.02222 1.89416 D74 -0.23199 -0.00021 -0.01152 -0.01615 -0.02768 -0.25967 D75 -2.47217 0.00093 -0.01294 -0.01110 -0.02405 -2.49622 D76 0.02208 0.00038 0.06276 0.03721 0.10002 0.12209 D77 2.20538 0.00082 0.06553 0.03865 0.10418 2.30956 D78 -1.87796 -0.00004 0.06653 0.03633 0.10282 -1.77515 Item Value Threshold Converged? Maximum Force 0.004965 0.002500 NO RMS Force 0.000852 0.001667 YES Maximum Displacement 0.148571 0.010000 NO RMS Displacement 0.033599 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530048 0.000000 3 C 2.507003 1.548886 0.000000 4 C 2.907958 2.548754 1.547213 0.000000 5 C 2.430711 2.939075 2.565715 1.543397 0.000000 6 C 3.072272 3.811431 3.284886 2.590188 1.544480 7 O 1.391468 2.375548 3.726894 4.171715 3.609377 8 N 2.443947 1.469386 2.468213 3.014351 3.508998 9 O 2.981011 2.451002 1.426969 2.416335 3.065753 10 O 3.636059 3.067444 2.415276 1.410863 2.436901 11 O 1.437837 2.421480 2.874248 2.450766 1.444477 12 O 3.311111 4.487690 4.379656 3.838868 2.486348 13 P 4.297879 5.583303 5.612425 4.793569 3.275536 14 O 5.375880 6.766130 6.880535 6.189460 4.686378 15 O 5.189492 6.206969 5.898693 4.736700 3.405762 16 O 3.777025 5.078723 5.426555 4.624138 3.124633 17 H 1.096187 2.169525 2.749522 3.246221 2.666687 18 H 2.130690 1.104502 2.171847 3.490316 3.906442 19 H 3.454849 2.174083 1.099283 2.135499 3.472601 20 H 3.838836 3.475982 2.154621 1.096643 2.159206 21 H 3.299775 3.818152 3.460892 2.137248 1.093228 22 H 4.114475 4.703997 3.922128 2.965760 2.161430 23 H 3.035116 3.579773 2.945401 2.743336 2.192119 24 H 1.936270 3.220939 4.431616 4.733100 3.888477 25 H 3.318855 2.060153 2.840170 3.609298 4.373797 26 H 2.506092 2.045734 3.336302 3.793067 3.948152 27 H 3.415734 2.679675 1.962791 3.257689 3.967079 28 H 3.216610 2.600458 2.476833 1.923400 2.661071 29 H 6.035716 7.075779 6.706649 5.566390 4.284449 30 H 2.839283 4.113405 4.564265 3.887546 2.463530 6 7 8 9 10 6 C 0.000000 7 O 4.272553 0.000000 8 N 4.755384 2.772630 0.000000 9 O 3.074049 4.256116 3.724323 0.000000 10 O 3.792205 4.634849 2.820624 3.627704 0.000000 11 O 2.480899 2.280908 2.845140 3.537478 3.008360 12 O 1.440866 4.164308 5.421710 4.126712 4.920028 13 P 2.706028 4.849572 6.220895 5.610265 5.568495 14 O 3.901149 5.740162 7.484492 6.708356 7.026281 15 O 2.944059 5.954208 6.714965 5.980351 5.351386 16 O 3.303601 4.021138 5.392511 5.786668 5.081886 17 H 2.709474 2.067390 3.399902 2.656463 4.281372 18 H 4.527622 2.647552 2.159905 2.619597 4.075729 19 H 4.275749 4.527897 2.641048 2.089663 2.505767 20 H 2.688967 5.167661 4.036665 2.544206 2.030331 21 H 2.167387 4.281663 4.066848 4.082945 2.508498 22 H 1.095296 5.328156 5.554850 3.675365 4.060295 23 H 1.089265 4.306616 4.768850 2.302469 4.117452 24 H 4.305113 0.970671 3.707331 4.776955 5.296909 25 H 5.582786 3.582620 1.017393 4.070930 3.284423 26 H 5.172225 2.295759 1.018488 4.473247 3.592746 27 H 3.973818 4.519946 3.961901 0.969959 4.325626 28 H 4.137053 3.994488 1.989931 3.841501 0.984201 29 H 3.599413 6.797140 7.651740 6.654534 6.233295 30 H 2.942332 3.125055 4.413265 5.029072 4.341678 11 12 13 14 15 11 O 0.000000 12 O 2.761122 0.000000 13 P 3.376220 1.631361 0.000000 14 O 4.663440 2.588920 1.473543 0.000000 15 O 4.021989 2.579555 1.635459 2.605063 0.000000 16 O 2.694201 2.538778 1.591078 2.616467 2.531637 17 H 2.074196 2.815547 4.082813 5.002090 5.087600 18 H 3.351225 5.104777 6.321232 7.379076 7.080847 19 H 3.812794 5.446144 6.639949 7.942564 6.800560 20 H 3.376051 4.102286 5.102997 6.458709 4.791902 21 H 2.003682 2.899584 3.152159 4.625119 2.885713 22 H 3.372102 2.086319 2.968122 4.108982 2.624655 23 H 2.950623 2.019914 3.562662 4.565381 3.957996 24 H 2.560242 3.869284 4.400537 5.098487 5.690998 25 H 3.839649 6.339300 7.208938 8.474866 7.657650 26 H 2.942614 5.593729 6.234621 7.410092 6.889728 27 H 4.243406 4.904636 6.427873 7.452218 6.901097 28 H 2.719792 5.079132 5.681734 7.111031 5.690723 29 H 4.938880 3.126571 2.150136 2.588109 0.970913 30 H 1.746111 2.452610 2.167706 3.337289 3.074356 16 17 18 19 20 16 O 0.000000 17 H 3.951105 0.000000 18 H 5.895344 2.440144 0.000000 19 H 6.397183 3.786050 2.583923 0.000000 20 H 5.219106 3.954980 4.284906 2.520499 0.000000 21 H 2.861558 3.654806 4.855378 4.217681 2.584386 22 H 3.802954 3.790969 5.456762 4.777070 2.689544 23 H 4.189467 2.401376 4.076364 3.929970 2.754303 24 H 3.607854 2.248972 3.463299 5.327683 5.667478 25 H 6.408399 4.173750 2.370962 2.626031 4.515184 26 H 5.223641 3.544221 2.556131 3.632254 4.865430 27 H 6.569499 3.060745 2.444715 2.299926 3.411390 28 H 4.961661 4.054352 3.621196 2.597512 2.820697 29 H 3.295673 5.825710 7.907462 7.610224 5.504616 30 H 0.991998 3.159266 4.943879 5.523757 4.616888 21 22 23 24 25 21 H 0.000000 22 H 2.379021 0.000000 23 H 3.065747 1.775361 0.000000 24 H 4.494426 5.363058 4.404545 0.000000 25 H 4.937222 6.338449 5.487043 4.547616 0.000000 26 H 4.431587 6.048400 5.261226 3.206418 1.643620 27 H 5.000221 4.605220 3.118439 5.085853 4.120344 28 H 2.812440 4.608183 4.444796 4.728910 2.522339 29 H 3.811230 3.127228 4.514828 6.468545 8.588630 30 H 2.410410 3.641685 3.728523 2.857478 5.430104 26 27 28 29 30 26 H 0.000000 27 H 4.688162 0.000000 28 H 2.679708 4.431673 0.000000 29 H 7.834321 7.563773 6.623342 0.000000 30 H 4.254175 5.775373 4.126058 3.941451 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234989 1.240848 0.500395 2 6 0 2.654843 0.684520 0.375652 3 6 0 2.609162 -0.855742 0.532346 4 6 0 1.599299 -1.479649 -0.460017 5 6 0 0.228944 -0.770611 -0.421702 6 6 0 -0.651204 -1.167645 0.783753 7 8 0 1.272098 2.613586 0.275900 8 7 0 3.193442 1.031980 -0.946573 9 8 0 2.228379 -1.219881 1.858486 10 8 0 2.145887 -1.457209 -1.760506 11 8 0 0.405212 0.659701 -0.519954 12 8 0 -1.690601 -0.207276 1.054756 13 15 0 -2.889174 0.138130 0.003349 14 8 0 -4.104933 0.642549 0.665783 15 8 0 -3.118397 -1.256137 -0.820182 16 8 0 -2.197389 1.088909 -1.068558 17 1 0 0.816803 0.999205 1.484446 18 1 0 3.239162 1.108638 1.211488 19 1 0 3.593061 -1.274213 0.276910 20 1 0 1.456494 -2.530536 -0.180965 21 1 0 -0.290822 -1.026507 -1.348797 22 1 0 -1.092537 -2.150875 0.588416 23 1 0 -0.068807 -1.222214 1.702630 24 1 0 0.416198 2.995247 0.528828 25 1 0 4.208684 0.965862 -0.947471 26 1 0 2.946134 1.994823 -1.168137 27 1 0 2.945119 -0.970916 2.462738 28 1 0 2.417876 -0.523990 -1.914704 29 1 0 -3.964115 -1.642707 -0.540901 30 1 0 -1.217977 1.158122 -0.927064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8717411 0.3050728 0.2811376 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1502.0265288746 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00105335 A.U. after 11 cycles Convg = 0.8336D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004533755 RMS 0.000770335 Step number 44 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.48D+00 RLast= 2.50D-01 DXMaxT set to 8.33D-01 Eigenvalues --- -22.87260 0.00215 0.00370 0.00593 0.00685 Eigenvalues --- 0.00861 0.01020 0.01426 0.01484 0.02171 Eigenvalues --- 0.02831 0.03419 0.03555 0.04267 0.04567 Eigenvalues --- 0.04861 0.05026 0.05105 0.05522 0.05712 Eigenvalues --- 0.05788 0.05884 0.06194 0.06553 0.06858 Eigenvalues --- 0.07150 0.07303 0.07958 0.09130 0.09654 Eigenvalues --- 0.10888 0.11129 0.11695 0.12769 0.14071 Eigenvalues --- 0.14689 0.14834 0.15200 0.15881 0.16001 Eigenvalues --- 0.16118 0.16238 0.16714 0.17140 0.17260 Eigenvalues --- 0.17928 0.18174 0.19502 0.20830 0.22116 Eigenvalues --- 0.22568 0.24853 0.25639 0.25825 0.26780 Eigenvalues --- 0.28286 0.28850 0.29223 0.31749 0.34216 Eigenvalues --- 0.34411 0.34440 0.34527 0.34553 0.34777 Eigenvalues --- 0.35324 0.36903 0.37526 0.37866 0.41179 Eigenvalues --- 0.41264 0.43824 0.44041 0.44366 0.51244 Eigenvalues --- 0.51590 0.52207 0.57121 0.58990 0.75271 Eigenvalues --- 0.76821 0.94601 0.99569 1.847431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.872597 Eigenvector: 1 R1 0.00668 R2 -0.00675 R3 -0.05045 R4 0.00417 R5 -0.02117 R6 -0.07170 R7 0.03096 R8 -0.02657 R9 0.01218 R10 0.01737 R11 -0.02565 R12 0.10154 R13 0.03142 R14 0.08698 R15 -0.08019 R16 0.02365 R17 0.06812 R18 -0.00456 R19 0.02077 R20 0.04852 R21 -0.04165 R22 -0.08489 R23 0.01849 R24 0.02430 R25 0.51829 R26 -0.11459 R27 0.25785 R28 0.24548 R29 0.00979 R30 0.00064 A1 0.03004 A2 0.01255 A3 0.00102 A4 -0.07956 A5 0.02243 A6 0.01161 A7 -0.00665 A8 0.01437 A9 -0.03245 A10 0.01230 A11 -0.01855 A12 0.02876 A13 -0.04478 A14 0.00323 A15 0.01907 A16 0.00191 A17 -0.02790 A18 0.04699 A19 -0.00821 A20 -0.06783 A21 -0.04138 A22 0.03214 A23 -0.01701 A24 0.10626 A25 -0.14884 A26 0.05575 A27 0.02420 A28 0.09498 A29 0.03793 A30 -0.05770 A31 0.04936 A32 -0.03941 A33 -0.07528 A34 -0.04646 A35 0.07961 A36 0.03495 A37 0.01359 A38 0.07856 A39 0.07763 A40 0.00091 A41 -0.01412 A42 0.10160 A43 -0.05081 A44 -0.20716 A45 0.03034 A46 -0.01720 A47 -0.11508 A48 -0.10087 A49 -0.00938 A50 0.22137 A51 0.01811 A52 -0.03732 D1 0.00851 D2 0.02804 D3 0.05147 D4 -0.06279 D5 -0.04325 D6 -0.01983 D7 -0.03996 D8 -0.02042 D9 0.00300 D10 0.03891 D11 0.05185 D12 0.07539 D13 -0.00587 D14 -0.00807 D15 -0.02192 D16 0.03454 D17 0.05987 D18 -0.01404 D19 0.01370 D20 0.03903 D21 -0.03488 D22 -0.01792 D23 0.00741 D24 -0.06650 D25 0.05228 D26 -0.04371 D27 0.06025 D28 -0.03573 D29 0.06510 D30 -0.03089 D31 -0.00749 D32 -0.02119 D33 0.04560 D34 -0.03061 D35 -0.04431 D36 0.02249 D37 0.01041 D38 -0.00329 D39 0.06350 D40 -0.03907 D41 0.01332 D42 0.01932 D43 -0.03479 D44 0.02177 D45 -0.00641 D46 0.03566 D47 0.09222 D48 0.06404 D49 -0.10240 D50 -0.04584 D51 -0.07402 D52 -0.19234 D53 -0.22866 D54 -0.16613 D55 0.07392 D56 0.01971 D57 -0.00902 D58 0.04014 D59 -0.01407 D60 -0.04280 D61 0.03384 D62 -0.02038 D63 -0.04911 D64 0.01354 D65 -0.06558 D66 -0.00858 D67 -0.05981 D68 -0.00983 D69 -0.07138 D70 -0.09014 D71 0.02831 D72 -0.16645 D73 -0.04804 D74 -0.01379 D75 -0.10166 D76 0.08000 D77 0.02065 D78 0.06127 DIIS coeff's: 1.97949 -0.59273 -0.78802 0.06015 0.06919 DIIS coeff's: 0.06902 0.30126 0.07754 -0.00119 -0.17472 Cosine: 0.907 > 0.000 Length: 1.161 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.03404542 RMS(Int)= 0.00118530 Iteration 2 RMS(Cart)= 0.00136203 RMS(Int)= 0.00002411 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00002350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89137 0.00001 0.00274 -0.00182 0.00095 2.89232 R2 2.62949 0.00055 -0.00016 0.00193 0.00177 2.63126 R3 2.71712 -0.00107 -0.00533 -0.00119 -0.00653 2.71058 R4 2.07149 0.00037 0.00150 0.00027 0.00177 2.07326 R5 2.92697 -0.00014 -0.00205 -0.00148 -0.00349 2.92348 R6 2.77674 0.00027 0.00274 0.00122 0.00396 2.78070 R7 2.08721 -0.00008 -0.00175 0.00019 -0.00155 2.08566 R8 2.92381 0.00007 -0.00100 0.00022 -0.00077 2.92304 R9 2.69658 -0.00001 0.00329 -0.00079 0.00251 2.69909 R10 2.07734 0.00000 -0.00059 0.00025 -0.00034 2.07701 R11 2.91660 0.00030 0.00338 -0.00032 0.00303 2.91963 R12 2.66615 0.00039 0.00037 0.00058 0.00095 2.66709 R13 2.07236 -0.00014 -0.00002 -0.00002 -0.00004 2.07232 R14 2.91864 -0.00080 -0.00625 0.00031 -0.00594 2.91271 R15 2.72967 0.00024 0.00632 -0.00212 0.00417 2.73383 R16 2.06590 -0.00007 0.00185 -0.00133 0.00052 2.06643 R17 2.72284 -0.00058 -0.00382 -0.00039 -0.00421 2.71863 R18 2.06981 -0.00026 -0.00113 0.00084 -0.00029 2.06952 R19 2.05841 -0.00001 0.00126 -0.00076 0.00051 2.05892 R20 1.83430 -0.00013 0.00007 0.00026 0.00033 1.83463 R21 1.92259 0.00008 0.00047 -0.00009 0.00038 1.92297 R22 1.92466 0.00025 0.00072 -0.00011 0.00061 1.92527 R23 1.83296 0.00002 -0.00012 0.00006 -0.00006 1.83290 R24 1.85987 -0.00015 0.00095 0.00015 0.00110 1.86098 R25 3.08283 -0.00303 -0.00390 -0.00137 -0.00527 3.07755 R26 2.78459 0.00003 -0.00060 -0.00060 -0.00120 2.78339 R27 3.09057 -0.00449 -0.00293 -0.00134 -0.00427 3.08630 R28 3.00670 0.00390 0.00206 0.00395 0.00601 3.01271 R29 1.83476 0.00064 0.00058 0.00020 0.00078 1.83554 R30 1.87460 -0.00198 -0.00336 -0.00173 -0.00509 1.86952 A1 1.89738 -0.00070 -0.00623 -0.00067 -0.00691 1.89047 A2 1.90786 0.00020 0.00371 0.00064 0.00438 1.91225 A3 1.92522 -0.00014 -0.00106 -0.00072 -0.00180 1.92343 A4 1.87511 0.00059 0.00324 0.00035 0.00360 1.87871 A5 1.95248 0.00015 -0.00023 -0.00009 -0.00032 1.95215 A6 1.90476 -0.00009 0.00078 0.00054 0.00129 1.90605 A7 1.90282 0.00009 0.00329 -0.00218 0.00113 1.90396 A8 1.90449 -0.00005 -0.00011 -0.00000 -0.00013 1.90436 A9 1.86462 0.00000 0.00006 -0.00067 -0.00065 1.86398 A10 1.91452 -0.00008 -0.00649 0.00272 -0.00379 1.91072 A11 1.89747 0.00013 0.00637 -0.00008 0.00626 1.90374 A12 1.97822 -0.00009 -0.00263 -0.00001 -0.00261 1.97562 A13 1.93410 0.00004 -0.00072 -0.00051 -0.00121 1.93289 A14 1.93441 0.00013 0.00187 0.00009 0.00195 1.93635 A15 1.90567 -0.00004 0.00072 0.00019 0.00092 1.90660 A16 1.89546 -0.00008 -0.00208 0.00072 -0.00135 1.89411 A17 1.85631 0.00019 0.00383 -0.00060 0.00321 1.85952 A18 1.93654 -0.00024 -0.00363 0.00008 -0.00354 1.93300 A19 1.95880 -0.00023 0.00070 -0.00114 -0.00043 1.95838 A20 1.90915 0.00021 0.00475 -0.00142 0.00334 1.91249 A21 1.88410 0.00026 -0.00043 -0.00006 -0.00049 1.88361 A22 1.93859 0.00006 -0.00311 0.00144 -0.00166 1.93693 A23 1.89473 0.00003 -0.00179 -0.00029 -0.00209 1.89264 A24 1.87574 -0.00033 -0.00016 0.00155 0.00137 1.87712 A25 1.99024 0.00020 -0.00139 -0.00176 -0.00312 1.98712 A26 1.92289 -0.00000 0.00337 0.00043 0.00376 1.92665 A27 1.86873 -0.00003 -0.00244 0.00137 -0.00106 1.86767 A28 1.95754 -0.00036 -0.00284 0.00022 -0.00263 1.95491 A29 1.90792 0.00005 0.00449 -0.00016 0.00431 1.91223 A30 1.80505 0.00015 -0.00110 0.00015 -0.00092 1.80412 A31 1.96768 0.00132 0.01060 -0.00449 0.00615 1.97383 A32 1.89778 -0.00055 -0.00260 -0.00245 -0.00498 1.89280 A33 1.94614 -0.00012 -0.00353 0.00008 -0.00347 1.94267 A34 1.91899 0.00004 -0.00319 0.00573 0.00265 1.92164 A35 1.83426 -0.00093 -0.00074 -0.00002 -0.00081 1.83345 A36 1.89749 0.00022 -0.00098 0.00157 0.00058 1.89806 A37 1.89900 0.00004 0.00212 -0.00242 -0.00030 1.89870 A38 1.92965 -0.00029 -0.00298 0.00104 -0.00195 1.92770 A39 1.90742 -0.00011 -0.00229 0.00070 -0.00160 1.90582 A40 1.87921 0.00002 -0.00354 0.00170 -0.00186 1.87735 A41 1.89259 0.00010 -0.00062 0.00008 -0.00053 1.89205 A42 1.84062 -0.00070 -0.00339 -0.00062 -0.00401 1.83660 A43 2.00686 0.00023 0.00238 0.00045 0.00272 2.00958 A44 2.15304 0.00453 0.00879 0.00173 0.01052 2.16356 A45 1.97026 -0.00091 0.00235 0.00079 0.00313 1.97339 A46 1.82039 0.00066 -0.00200 0.00093 -0.00117 1.81922 A47 1.81448 0.00171 0.00439 -0.00087 0.00350 1.81797 A48 1.98511 0.00066 0.00085 0.00182 0.00263 1.98774 A49 2.04545 -0.00020 -0.00386 -0.00406 -0.00791 2.03755 A50 1.80405 -0.00181 -0.00147 0.00173 0.00026 1.80431 A51 1.89302 0.00005 0.00352 0.00155 0.00506 1.89808 A52 1.95506 0.00002 0.00306 -0.00195 0.00111 1.95617 D1 -3.07764 -0.00021 0.00123 -0.00307 -0.00182 -3.07946 D2 -0.98694 -0.00027 -0.00477 -0.00107 -0.00583 -0.99277 D3 1.15792 -0.00040 -0.00796 -0.00149 -0.00945 1.14848 D4 -1.03568 0.00022 0.00367 -0.00267 0.00101 -1.03467 D5 1.05502 0.00015 -0.00233 -0.00068 -0.00300 1.05202 D6 -3.08330 0.00002 -0.00552 -0.00109 -0.00662 -3.08992 D7 1.05876 0.00015 0.00629 -0.00205 0.00425 1.06301 D8 -3.13373 0.00008 0.00029 -0.00005 0.00024 -3.13349 D9 -0.98887 -0.00005 -0.00290 -0.00047 -0.00338 -0.99224 D10 -2.94351 -0.00030 -0.02787 -0.02149 -0.04936 -2.99286 D11 1.27690 -0.00049 -0.03072 -0.02208 -0.05280 1.22410 D12 -0.81320 -0.00085 -0.03360 -0.02291 -0.05652 -0.86971 D13 1.10926 -0.00029 -0.01236 -0.00027 -0.01264 1.09662 D14 -3.11795 -0.00067 -0.01595 -0.00053 -0.01646 -3.13441 D15 -0.99770 -0.00019 -0.01381 -0.00012 -0.01393 -1.01163 D16 0.93799 -0.00007 -0.00023 0.00431 0.00410 0.94209 D17 -1.16777 -0.00008 0.00163 0.00368 0.00532 -1.16245 D18 2.97705 0.00016 0.00446 0.00339 0.00787 2.98491 D19 -1.14649 -0.00003 0.00184 0.00400 0.00584 -1.14065 D20 3.03093 -0.00004 0.00369 0.00337 0.00706 3.03799 D21 0.89257 0.00021 0.00653 0.00309 0.00961 0.90217 D22 2.96469 0.00005 0.00512 0.00228 0.00742 2.97212 D23 0.85893 0.00004 0.00697 0.00165 0.00864 0.86757 D24 -1.27944 0.00028 0.00981 0.00137 0.01119 -1.26825 D25 2.80390 0.00001 -0.02541 0.01138 -0.01404 2.78986 D26 0.73844 0.00023 -0.01784 0.00824 -0.00963 0.72881 D27 -1.39582 0.00004 -0.02537 0.01035 -0.01501 -1.41083 D28 2.82190 0.00027 -0.01781 0.00721 -0.01059 2.81131 D29 0.72850 0.00009 -0.02373 0.01222 -0.01149 0.71701 D30 -1.33696 0.00031 -0.01617 0.00908 -0.00708 -1.34404 D31 -0.86293 -0.00004 0.00054 -0.00303 -0.00249 -0.86542 D32 1.29695 0.00002 0.00052 -0.00300 -0.00250 1.29446 D33 -2.95026 -0.00011 0.00263 -0.00195 0.00067 -2.94959 D34 1.26579 0.00009 0.00103 -0.00277 -0.00173 1.26406 D35 -2.85752 0.00016 0.00100 -0.00274 -0.00173 -2.85925 D36 -0.82155 0.00002 0.00312 -0.00169 0.00144 -0.82011 D37 -2.93213 -0.00013 -0.00222 -0.00263 -0.00485 -2.93698 D38 -0.77226 -0.00006 -0.00225 -0.00260 -0.00485 -0.77711 D39 1.26372 -0.00019 -0.00014 -0.00155 -0.00168 1.26203 D40 -1.19368 0.00020 -0.01975 0.00046 -0.01929 -1.21297 D41 2.96098 0.00012 -0.01867 0.00056 -0.01812 2.94285 D42 0.92664 0.00007 -0.02003 0.00082 -0.01920 0.90743 D43 -1.35737 0.00021 -0.00298 0.00016 -0.00285 -1.36022 D44 0.86167 -0.00012 -0.00515 -0.00060 -0.00575 0.85592 D45 2.81309 0.00004 -0.00605 0.00050 -0.00558 2.80751 D46 2.78246 0.00006 -0.00741 0.00176 -0.00566 2.77681 D47 -1.28168 -0.00027 -0.00958 0.00101 -0.00856 -1.29024 D48 0.66974 -0.00011 -0.01048 0.00210 -0.00839 0.66135 D49 0.72375 0.00041 -0.00427 -0.00080 -0.00508 0.71866 D50 2.94279 0.00008 -0.00645 -0.00155 -0.00799 2.93480 D51 -1.38898 0.00024 -0.00735 -0.00046 -0.00782 -1.39680 D52 -0.92010 0.00095 0.02999 -0.00016 0.02984 -0.89026 D53 1.25164 0.00085 0.03213 -0.00162 0.03051 1.28215 D54 -2.96135 0.00072 0.02807 -0.00020 0.02787 -2.93349 D55 2.80100 -0.00051 0.00967 -0.00915 0.00054 2.80155 D56 -1.34947 0.00003 0.01108 -0.00658 0.00446 -1.34501 D57 0.74245 -0.00012 0.00605 -0.00617 -0.00015 0.74230 D58 0.60001 -0.00037 0.00859 -0.00846 0.00019 0.60020 D59 2.73273 0.00018 0.01000 -0.00589 0.00410 2.73683 D60 -1.45854 0.00002 0.00496 -0.00548 -0.00051 -1.45904 D61 -1.39139 -0.00038 0.00884 -0.00867 0.00021 -1.39118 D62 0.74132 0.00017 0.01025 -0.00610 0.00412 0.74544 D63 2.83325 0.00001 0.00522 -0.00569 -0.00049 2.83276 D64 -1.00689 0.00012 0.01131 0.00242 0.01373 -0.99316 D65 1.23023 0.00010 0.00995 0.00059 0.01052 1.24075 D66 -2.99925 0.00008 0.01323 0.00059 0.01381 -2.98544 D67 1.09721 0.00044 -0.03619 0.01122 -0.02498 1.07222 D68 -1.02352 0.00022 -0.03809 0.01334 -0.02472 -1.04824 D69 -3.06277 0.00045 -0.03495 0.00873 -0.02624 -3.08901 D70 2.69504 0.00035 -0.03370 -0.00421 -0.03788 2.65716 D71 0.53161 -0.00038 -0.03458 -0.00756 -0.04219 0.48942 D72 -1.35351 0.00076 -0.03385 -0.00946 -0.04329 -1.39680 D73 1.89416 -0.00028 -0.01954 0.00237 -0.01717 1.87698 D74 -0.25967 -0.00001 -0.02147 -0.00035 -0.02183 -0.28150 D75 -2.49622 0.00117 -0.01602 0.00233 -0.01368 -2.50990 D76 0.12209 0.00056 0.11037 0.00764 0.11808 0.24018 D77 2.30956 0.00062 0.11445 0.00525 0.11969 2.42925 D78 -1.77515 -0.00011 0.11182 0.00633 0.11808 -1.65706 Item Value Threshold Converged? Maximum Force 0.004534 0.002500 NO RMS Force 0.000770 0.001667 YES Maximum Displacement 0.177538 0.010000 NO RMS Displacement 0.034222 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530551 0.000000 3 C 2.506914 1.547038 0.000000 4 C 2.908650 2.545835 1.546807 0.000000 5 C 2.431767 2.937939 2.566339 1.545000 0.000000 6 C 3.075975 3.810872 3.282183 2.586272 1.541338 7 O 1.392403 2.370827 3.723333 4.171380 3.613458 8 N 2.445941 1.471484 2.465077 3.004760 3.502189 9 O 2.980477 2.452162 1.428295 2.415881 3.064320 10 O 3.637856 3.066727 2.418179 1.411363 2.437267 11 O 1.434379 2.422869 2.877440 2.457092 1.446682 12 O 3.320885 4.492555 4.378401 3.837800 2.486922 13 P 4.284426 5.572185 5.606577 4.795151 3.274640 14 O 5.395521 6.780482 6.883374 6.190503 4.688851 15 O 5.129130 6.146663 5.857130 4.692028 3.350112 16 O 3.745812 5.069593 5.445732 4.678256 3.175818 17 H 1.097122 2.169365 2.750948 3.252390 2.675228 18 H 2.130041 1.103681 2.174281 3.490720 3.908206 19 H 3.455569 2.173011 1.099104 2.137471 3.475491 20 H 3.838397 3.472940 2.153883 1.096623 2.159041 21 H 3.298211 3.813589 3.460303 2.138046 1.093505 22 H 4.115803 4.698672 3.914236 2.955059 2.154869 23 H 3.037217 3.576483 2.937439 2.734423 2.187055 24 H 1.937020 3.221234 4.432681 4.725738 3.879575 25 H 3.318083 2.060835 2.842907 3.607875 4.372629 26 H 2.503229 2.046719 3.331806 3.778920 3.933456 27 H 3.426678 2.689991 1.963581 3.255694 3.969647 28 H 3.219991 2.588734 2.464367 1.921450 2.673215 29 H 5.985074 7.016403 6.652578 5.499053 4.214956 30 H 2.825091 4.108954 4.574584 3.914377 2.491836 6 7 8 9 10 6 C 0.000000 7 O 4.282808 0.000000 8 N 4.749778 2.770226 0.000000 9 O 3.069242 4.254533 3.725396 0.000000 10 O 3.787199 4.633827 2.810157 3.630407 0.000000 11 O 2.477866 2.281850 2.847745 3.535171 3.018321 12 O 1.438637 4.186752 5.425700 4.118385 4.920347 13 P 2.709185 4.842741 6.208274 5.599818 5.570618 14 O 3.895926 5.781620 7.501341 6.700618 7.030614 15 O 2.937023 5.890582 6.630491 5.960387 5.285559 16 O 3.337692 3.969928 5.394360 5.789588 5.150600 17 H 2.722834 2.068713 3.402103 2.655949 4.287859 18 H 4.533533 2.636196 2.159317 2.629838 4.075360 19 H 4.272361 4.523598 2.641172 2.088193 2.514358 20 H 2.681049 5.167060 4.027719 2.541956 2.031743 21 H 2.167995 4.282652 4.053138 4.082395 2.504558 22 H 1.095143 5.336362 5.541718 3.667928 4.046379 23 H 1.089533 4.314995 4.761854 2.292256 4.108904 24 H 4.314899 0.970843 3.695408 4.789554 5.280103 25 H 5.581226 3.571267 1.017593 4.077130 3.284061 26 H 5.161590 2.290125 1.018810 4.473479 3.576325 27 H 3.974062 4.530059 3.971592 0.969928 4.326550 28 H 4.142066 3.995496 1.967356 3.832139 0.984786 29 H 3.572144 6.753039 7.566951 6.622595 6.142738 30 H 2.965779 3.103368 4.409846 5.032934 4.371766 11 12 13 14 15 11 O 0.000000 12 O 2.762455 0.000000 13 P 3.360998 1.628572 0.000000 14 O 4.673749 2.588697 1.472905 0.000000 15 O 3.943203 2.574401 1.633198 2.604827 0.000000 16 O 2.697275 2.542518 1.594258 2.612357 2.532581 17 H 2.072835 2.830340 4.074374 5.021759 5.056364 18 H 3.350146 5.114029 6.310367 7.396895 7.030884 19 H 3.820241 5.444483 6.636952 7.945659 6.759975 20 H 3.379751 4.094436 5.106201 6.449030 4.767754 21 H 2.005040 2.904352 3.161206 4.630829 2.817034 22 H 3.368221 2.086143 2.986678 4.101438 2.652075 23 H 2.944978 2.017598 3.562855 4.561338 3.963523 24 H 2.537350 3.892400 4.377056 5.135336 5.612727 25 H 3.843780 6.344375 7.198447 8.491486 7.580267 26 H 2.934641 5.593943 6.211179 7.425533 6.787400 27 H 4.249256 4.904751 6.423022 7.454527 6.885643 28 H 2.743521 5.094684 5.698948 7.140230 5.632803 29 H 4.865293 3.117102 2.151920 2.596385 0.971328 30 H 1.747536 2.472472 2.169363 3.362603 3.018363 16 17 18 19 20 16 O 0.000000 17 H 3.912766 0.000000 18 H 5.868762 2.439798 0.000000 19 H 6.426811 3.785785 2.583101 0.000000 20 H 5.282260 3.959816 4.286634 2.521600 0.000000 21 H 2.951425 3.662748 4.853047 4.220032 2.586687 22 H 3.865965 3.803673 5.459107 4.767327 2.674063 23 H 4.201732 2.413059 4.081897 3.919571 2.740791 24 H 3.503398 2.267317 3.470736 5.327499 5.662646 25 H 6.411732 4.172920 2.365439 2.633276 4.515301 26 H 5.199535 3.542874 2.557103 3.632475 4.852183 27 H 6.569780 3.070426 2.467354 2.291249 3.403683 28 H 5.036302 4.059974 3.604316 2.583276 2.818375 29 H 3.303075 5.804665 7.862750 7.552735 5.446087 30 H 0.989305 3.148256 4.931462 5.539121 4.646769 21 22 23 24 25 21 H 0.000000 22 H 2.376696 0.000000 23 H 3.064382 1.775822 0.000000 24 H 4.474862 5.370328 4.423715 0.000000 25 H 4.930064 6.330293 5.483190 4.532071 0.000000 26 H 4.407698 6.030644 5.252091 3.185185 1.642923 27 H 5.002061 4.599682 3.114532 5.116656 4.132109 28 H 2.826275 4.606076 4.440100 4.715232 2.501949 29 H 3.723475 3.112645 4.506943 6.418280 8.508631 30 H 2.452103 3.674924 3.741743 2.795019 5.427297 26 27 28 29 30 26 H 0.000000 27 H 4.701500 0.000000 28 H 2.658691 4.419705 0.000000 29 H 7.738844 7.539831 6.549586 0.000000 30 H 4.232048 5.783027 4.168192 3.900088 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222547 1.240035 0.503678 2 6 0 2.645628 0.690776 0.378211 3 6 0 2.609600 -0.847974 0.534013 4 6 0 1.607325 -1.476299 -0.462614 5 6 0 0.230465 -0.776366 -0.425510 6 6 0 -0.646090 -1.188340 0.773511 7 8 0 1.262496 2.613851 0.280475 8 7 0 3.180574 1.037221 -0.948089 9 8 0 2.224739 -1.218153 1.858731 10 8 0 2.153556 -1.448140 -1.763685 11 8 0 0.392122 0.658702 -0.511157 12 8 0 -1.695736 -0.245748 1.055361 13 15 0 -2.885999 0.130185 0.009324 14 8 0 -4.126982 0.558747 0.676968 15 8 0 -3.056394 -1.212611 -0.904568 16 8 0 -2.211902 1.173492 -0.990056 17 1 0 0.808851 0.998576 1.490709 18 1 0 3.229082 1.123879 1.208943 19 1 0 3.597749 -1.260359 0.285960 20 1 0 1.469379 -2.528079 -0.184567 21 1 0 -0.282115 -1.029146 -1.357775 22 1 0 -1.072303 -2.176007 0.568101 23 1 0 -0.061244 -1.243213 1.691131 24 1 0 0.392445 2.990119 0.490163 25 1 0 4.197017 0.988940 -0.945168 26 1 0 2.918936 1.995364 -1.174982 27 1 0 2.944399 -0.981110 2.464256 28 1 0 2.443543 -0.517299 -1.902416 29 1 0 -3.885347 -1.654891 -0.658186 30 1 0 -1.226477 1.187789 -0.903691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8709836 0.3060576 0.2819281 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1502.8056223757 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00130094 A.U. after 12 cycles Convg = 0.4117D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003243295 RMS 0.000468128 Step number 45 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 2.58D-01 DXMaxT set to 8.33D-01 Eigenvalues --- -22.86351 0.00243 0.00374 0.00590 0.00688 Eigenvalues --- 0.00862 0.01013 0.01414 0.01457 0.02055 Eigenvalues --- 0.02763 0.03420 0.03605 0.04293 0.04558 Eigenvalues --- 0.04835 0.04986 0.05088 0.05507 0.05715 Eigenvalues --- 0.05788 0.05896 0.06227 0.06518 0.06866 Eigenvalues --- 0.07117 0.07331 0.07955 0.09123 0.09650 Eigenvalues --- 0.10973 0.11099 0.11508 0.13176 0.13962 Eigenvalues --- 0.14715 0.14944 0.15216 0.15923 0.16041 Eigenvalues --- 0.16152 0.16232 0.16670 0.17092 0.17260 Eigenvalues --- 0.17914 0.18163 0.19462 0.20716 0.21995 Eigenvalues --- 0.22803 0.24238 0.25629 0.25773 0.26771 Eigenvalues --- 0.28356 0.29006 0.29654 0.31877 0.34202 Eigenvalues --- 0.34411 0.34426 0.34543 0.34597 0.34700 Eigenvalues --- 0.35067 0.35890 0.37587 0.37834 0.41021 Eigenvalues --- 0.41406 0.43700 0.44023 0.44372 0.51221 Eigenvalues --- 0.51570 0.51747 0.53944 0.57814 0.73625 Eigenvalues --- 0.77220 0.88766 0.99557 1.826171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.863507 Eigenvector: 1 R1 0.00680 R2 -0.00664 R3 -0.05131 R4 0.00442 R5 -0.02129 R6 -0.07156 R7 0.03091 R8 -0.02682 R9 0.01254 R10 0.01734 R11 -0.02552 R12 0.10194 R13 0.03142 R14 0.08622 R15 -0.07985 R16 0.02385 R17 0.06769 R18 -0.00478 R19 0.02096 R20 0.04849 R21 -0.04165 R22 -0.08490 R23 0.01853 R24 0.02425 R25 0.51803 R26 -0.11484 R27 0.25658 R28 0.24769 R29 0.01016 R30 -0.00063 A1 0.02972 A2 0.01275 A3 0.00100 A4 -0.07943 A5 0.02287 A6 0.01149 A7 -0.00640 A8 0.01440 A9 -0.03246 A10 0.01215 A11 -0.01838 A12 0.02872 A13 -0.04499 A14 0.00342 A15 0.01918 A16 0.00184 A17 -0.02773 A18 0.04687 A19 -0.00849 A20 -0.06782 A21 -0.04137 A22 0.03228 A23 -0.01705 A24 0.10652 A25 -0.14911 A26 0.05601 A27 0.02443 A28 0.09499 A29 0.03810 A30 -0.05789 A31 0.05008 A32 -0.03990 A33 -0.07575 A34 -0.04627 A35 0.07960 A36 0.03471 A37 0.01367 A38 0.07875 A39 0.07799 A40 0.00132 A41 -0.01415 A42 0.10120 A43 -0.05100 A44 -0.20635 A45 0.02995 A46 -0.01705 A47 -0.11480 A48 -0.10031 A49 -0.00923 A50 0.22107 A51 0.01822 A52 -0.03709 D1 0.00833 D2 0.02784 D3 0.05123 D4 -0.06278 D5 -0.04328 D6 -0.01989 D7 -0.03990 D8 -0.02039 D9 0.00300 D10 0.03918 D11 0.05156 D12 0.07505 D13 -0.00606 D14 -0.00871 D15 -0.02230 D16 0.03461 D17 0.06008 D18 -0.01395 D19 0.01369 D20 0.03917 D21 -0.03486 D22 -0.01800 D23 0.00747 D24 -0.06656 D25 0.05217 D26 -0.04364 D27 0.06027 D28 -0.03554 D29 0.06509 D30 -0.03072 D31 -0.00756 D32 -0.02136 D33 0.04555 D34 -0.03053 D35 -0.04434 D36 0.02258 D37 0.01045 D38 -0.00335 D39 0.06357 D40 -0.03920 D41 0.01338 D42 0.01936 D43 -0.03464 D44 0.02161 D45 -0.00652 D46 0.03585 D47 0.09210 D48 0.06398 D49 -0.10224 D50 -0.04599 D51 -0.07411 D52 -0.19216 D53 -0.22867 D54 -0.16630 D55 0.07394 D56 0.01970 D57 -0.00883 D58 0.04000 D59 -0.01424 D60 -0.04277 D61 0.03356 D62 -0.02069 D63 -0.04921 D64 0.01362 D65 -0.06573 D66 -0.00863 D67 -0.06019 D68 -0.00987 D69 -0.07152 D70 -0.09018 D71 0.02803 D72 -0.16666 D73 -0.04839 D74 -0.01362 D75 -0.10178 D76 0.08030 D77 0.02160 D78 0.06073 DIIS coeff's: 1.31180 -0.28979 -0.28130 0.30963 0.19010 DIIS coeff's: -0.22233 0.01842 -0.01072 0.02994 -0.00176 DIIS coeff's: -0.05399 Cosine: 0.908 > 0.000 Length: 1.180 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01259800 RMS(Int)= 0.00011826 Iteration 2 RMS(Cart)= 0.00012370 RMS(Int)= 0.00001383 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001383 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89232 -0.00012 0.00052 -0.00033 0.00018 2.89251 R2 2.63126 0.00032 0.00056 0.00060 0.00116 2.63242 R3 2.71058 0.00003 -0.00224 -0.00039 -0.00264 2.70794 R4 2.07326 -0.00000 0.00048 -0.00021 0.00027 2.07353 R5 2.92348 0.00004 -0.00105 0.00017 -0.00089 2.92258 R6 2.78070 -0.00027 0.00078 -0.00125 -0.00047 2.78023 R7 2.08566 0.00011 -0.00002 0.00023 0.00021 2.08587 R8 2.92304 0.00029 0.00001 0.00072 0.00074 2.92378 R9 2.69909 -0.00053 0.00063 -0.00078 -0.00015 2.69893 R10 2.07701 0.00008 -0.00004 0.00026 0.00022 2.07723 R11 2.91963 -0.00000 0.00047 0.00004 0.00052 2.92014 R12 2.66709 0.00005 0.00043 0.00010 0.00053 2.66762 R13 2.07232 -0.00010 0.00008 -0.00001 0.00006 2.07238 R14 2.91271 0.00091 -0.00121 0.00350 0.00229 2.91500 R15 2.73383 -0.00017 0.00093 -0.00189 -0.00095 2.73288 R16 2.06643 -0.00032 0.00040 -0.00085 -0.00044 2.06598 R17 2.71863 0.00019 -0.00117 -0.00017 -0.00134 2.71729 R18 2.06952 0.00002 -0.00026 0.00057 0.00031 2.06983 R19 2.05892 -0.00020 0.00070 -0.00071 -0.00001 2.05891 R20 1.83463 0.00001 0.00006 0.00033 0.00038 1.83501 R21 1.92297 0.00002 0.00007 -0.00010 -0.00002 1.92295 R22 1.92527 0.00008 0.00018 -0.00031 -0.00013 1.92514 R23 1.83290 -0.00000 0.00005 0.00002 0.00008 1.83297 R24 1.86098 0.00001 0.00015 0.00002 0.00018 1.86115 R25 3.07755 -0.00199 -0.00175 -0.00159 -0.00334 3.07421 R26 2.78339 0.00031 -0.00001 -0.00013 -0.00013 2.78325 R27 3.08630 -0.00256 -0.00246 -0.00136 -0.00382 3.08248 R28 3.01271 0.00142 0.00247 0.00227 0.00474 3.01745 R29 1.83554 0.00018 0.00085 -0.00016 0.00069 1.83624 R30 1.86952 -0.00020 -0.00083 -0.00064 -0.00147 1.86805 A1 1.89047 0.00002 -0.00106 0.00104 -0.00002 1.89045 A2 1.91225 0.00006 0.00061 0.00060 0.00117 1.91342 A3 1.92343 -0.00005 -0.00059 -0.00052 -0.00114 1.92228 A4 1.87871 0.00012 0.00068 -0.00044 0.00028 1.87899 A5 1.95215 -0.00008 -0.00037 0.00003 -0.00038 1.95178 A6 1.90605 -0.00006 0.00084 -0.00068 0.00016 1.90621 A7 1.90396 -0.00011 0.00006 -0.00062 -0.00060 1.90336 A8 1.90436 -0.00007 -0.00012 0.00021 0.00011 1.90447 A9 1.86398 0.00017 -0.00051 0.00029 -0.00022 1.86376 A10 1.91072 0.00012 -0.00064 0.00050 -0.00014 1.91058 A11 1.90374 0.00004 0.00156 -0.00018 0.00141 1.90514 A12 1.97562 -0.00015 -0.00033 -0.00024 -0.00058 1.97503 A13 1.93289 0.00005 0.00054 -0.00069 -0.00018 1.93271 A14 1.93635 -0.00005 0.00080 -0.00106 -0.00027 1.93608 A15 1.90660 -0.00003 -0.00019 0.00094 0.00077 1.90737 A16 1.89411 0.00006 -0.00110 0.00120 0.00011 1.89423 A17 1.85952 0.00006 0.00096 -0.00132 -0.00036 1.85916 A18 1.93300 -0.00008 -0.00101 0.00093 -0.00008 1.93291 A19 1.95838 0.00006 0.00026 0.00016 0.00041 1.95879 A20 1.91249 0.00008 0.00115 -0.00187 -0.00071 1.91177 A21 1.88361 0.00012 -0.00066 0.00049 -0.00018 1.88343 A22 1.93693 0.00005 0.00080 -0.00070 0.00009 1.93702 A23 1.89264 -0.00002 -0.00145 0.00148 0.00005 1.89269 A24 1.87712 -0.00032 -0.00019 0.00053 0.00034 1.87746 A25 1.98712 0.00030 -0.00267 0.00111 -0.00155 1.98557 A26 1.92665 -0.00027 0.00038 0.00004 0.00039 1.92704 A27 1.86767 -0.00001 0.00052 0.00000 0.00054 1.86822 A28 1.95491 -0.00003 0.00054 0.00072 0.00127 1.95619 A29 1.91223 -0.00020 0.00142 -0.00124 0.00017 1.91240 A30 1.80412 0.00020 0.00012 -0.00089 -0.00077 1.80335 A31 1.97383 0.00111 0.00185 0.00089 0.00273 1.97656 A32 1.89280 0.00003 -0.00105 -0.00040 -0.00143 1.89137 A33 1.94267 0.00004 -0.00035 0.00044 0.00008 1.94275 A34 1.92164 -0.00042 0.00045 -0.00153 -0.00105 1.92059 A35 1.83345 -0.00076 -0.00062 -0.00017 -0.00082 1.83262 A36 1.89806 -0.00006 -0.00031 0.00077 0.00047 1.89853 A37 1.89870 -0.00014 -0.00023 -0.00084 -0.00107 1.89763 A38 1.92770 -0.00023 -0.00037 -0.00042 -0.00079 1.92691 A39 1.90582 -0.00020 -0.00023 -0.00041 -0.00064 1.90518 A40 1.87735 0.00009 -0.00080 0.00155 0.00075 1.87811 A41 1.89205 0.00015 0.00008 -0.00004 0.00004 1.89209 A42 1.83660 -0.00002 -0.00039 -0.00027 -0.00066 1.83594 A43 2.00958 0.00028 0.00146 -0.00091 0.00048 2.01006 A44 2.16356 0.00324 0.00851 -0.00041 0.00810 2.17166 A45 1.97339 -0.00044 0.00022 0.00051 0.00070 1.97409 A46 1.81922 0.00041 0.00042 -0.00023 0.00016 1.81939 A47 1.81797 0.00072 0.00048 -0.00075 -0.00027 1.81771 A48 1.98774 0.00042 0.00084 0.00111 0.00193 1.98967 A49 2.03755 -0.00021 -0.00267 -0.00087 -0.00353 2.03401 A50 1.80431 -0.00083 0.00107 0.00014 0.00121 1.80552 A51 1.89808 -0.00018 0.00101 -0.00005 0.00096 1.89904 A52 1.95617 -0.00083 -0.00155 -0.00518 -0.00673 1.94943 D1 -3.07946 0.00001 -0.00016 -0.00150 -0.00164 -3.08110 D2 -0.99277 0.00005 -0.00097 -0.00114 -0.00210 -0.99487 D3 1.14848 -0.00007 -0.00176 -0.00113 -0.00287 1.14561 D4 -1.03467 0.00020 0.00041 -0.00110 -0.00067 -1.03534 D5 1.05202 0.00024 -0.00041 -0.00074 -0.00113 1.05089 D6 -3.08992 0.00012 -0.00119 -0.00073 -0.00190 -3.09182 D7 1.06301 0.00013 0.00145 -0.00189 -0.00045 1.06256 D8 -3.13349 0.00017 0.00063 -0.00153 -0.00091 -3.13440 D9 -0.99224 0.00005 -0.00015 -0.00152 -0.00168 -0.99392 D10 -2.99286 -0.00027 -0.00361 -0.01399 -0.01762 -3.01048 D11 1.22410 -0.00041 -0.00414 -0.01502 -0.01915 1.20495 D12 -0.86971 -0.00036 -0.00539 -0.01391 -0.01930 -0.88901 D13 1.09662 0.00011 -0.00184 0.00143 -0.00041 1.09620 D14 -3.13441 0.00024 -0.00240 0.00275 0.00036 -3.13405 D15 -1.01163 0.00017 -0.00195 0.00212 0.00016 -1.01147 D16 0.94209 -0.00011 -0.00001 -0.00024 -0.00024 0.94185 D17 -1.16245 -0.00019 0.00048 -0.00058 -0.00008 -1.16254 D18 2.98491 -0.00003 0.00135 -0.00168 -0.00032 2.98459 D19 -1.14065 -0.00003 0.00048 -0.00042 0.00007 -1.14058 D20 3.03799 -0.00010 0.00097 -0.00076 0.00022 3.03821 D21 0.90217 0.00005 0.00184 -0.00186 -0.00002 0.90215 D22 2.97212 0.00005 0.00028 -0.00033 -0.00005 2.97207 D23 0.86757 -0.00002 0.00077 -0.00067 0.00011 0.86768 D24 -1.26825 0.00014 0.00165 -0.00178 -0.00013 -1.26838 D25 2.78986 0.00011 -0.00294 0.00920 0.00628 2.79614 D26 0.72881 0.00026 -0.00161 0.00781 0.00622 0.73503 D27 -1.41083 0.00000 -0.00332 0.00887 0.00553 -1.40530 D28 2.81131 0.00016 -0.00199 0.00747 0.00547 2.81678 D29 0.71701 0.00003 -0.00200 0.00884 0.00684 0.72385 D30 -1.34404 0.00019 -0.00067 0.00745 0.00678 -1.33726 D31 -0.86542 -0.00009 0.00075 0.00007 0.00084 -0.86458 D32 1.29446 0.00008 0.00278 -0.00207 0.00072 1.29518 D33 -2.94959 -0.00018 0.00281 -0.00218 0.00065 -2.94894 D34 1.26406 -0.00008 0.00136 -0.00090 0.00046 1.26452 D35 -2.85925 0.00009 0.00339 -0.00305 0.00035 -2.85890 D36 -0.82011 -0.00018 0.00342 -0.00315 0.00027 -0.81984 D37 -2.93698 -0.00011 0.00011 0.00010 0.00023 -2.93676 D38 -0.77711 0.00006 0.00215 -0.00204 0.00011 -0.77699 D39 1.26203 -0.00021 0.00218 -0.00215 0.00004 1.26207 D40 -1.21297 0.00026 -0.00002 0.00490 0.00487 -1.20810 D41 2.94285 0.00019 -0.00047 0.00565 0.00519 2.94805 D42 0.90743 0.00013 -0.00040 0.00601 0.00561 0.91304 D43 -1.36022 0.00000 -0.00174 -0.00116 -0.00290 -1.36312 D44 0.85592 -0.00002 -0.00283 0.00073 -0.00209 0.85383 D45 2.80751 0.00008 -0.00223 -0.00029 -0.00252 2.80499 D46 2.77681 -0.00019 -0.00401 0.00166 -0.00234 2.77447 D47 -1.29024 -0.00021 -0.00510 0.00356 -0.00153 -1.29177 D48 0.66135 -0.00011 -0.00449 0.00253 -0.00196 0.65939 D49 0.71866 0.00018 -0.00336 0.00051 -0.00284 0.71582 D50 2.93480 0.00016 -0.00445 0.00241 -0.00203 2.93277 D51 -1.39680 0.00026 -0.00385 0.00138 -0.00246 -1.39926 D52 -0.89026 0.00042 0.00047 -0.00109 -0.00062 -0.89088 D53 1.28215 0.00059 0.00216 -0.00269 -0.00054 1.28161 D54 -2.93349 0.00040 0.00074 -0.00096 -0.00022 -2.93370 D55 2.80155 -0.00018 -0.00554 -0.00395 -0.00948 2.79207 D56 -1.34501 0.00005 -0.00443 -0.00559 -0.01003 -1.35504 D57 0.74230 0.00002 -0.00567 -0.00464 -0.01032 0.73199 D58 0.60020 -0.00002 -0.00431 -0.00553 -0.00981 0.59039 D59 2.73683 0.00020 -0.00320 -0.00717 -0.01036 2.72647 D60 -1.45904 0.00017 -0.00443 -0.00621 -0.01065 -1.46969 D61 -1.39118 -0.00013 -0.00561 -0.00410 -0.00970 -1.40088 D62 0.74544 0.00009 -0.00450 -0.00574 -0.01025 0.73520 D63 2.83276 0.00006 -0.00574 -0.00478 -0.01053 2.82222 D64 -0.99316 -0.00004 0.00285 -0.00074 0.00213 -0.99103 D65 1.24075 0.00012 0.00001 0.00135 0.00137 1.24212 D66 -2.98544 -0.00002 0.00202 -0.00030 0.00173 -2.98370 D67 1.07222 0.00072 -0.00548 0.00509 -0.00039 1.07183 D68 -1.04824 0.00023 -0.00578 0.00610 0.00033 -1.04791 D69 -3.08901 0.00091 -0.00529 0.00603 0.00074 -3.08827 D70 2.65716 0.00054 0.00079 -0.00112 -0.00031 2.65685 D71 0.48942 -0.00000 -0.00059 -0.00264 -0.00324 0.48618 D72 -1.39680 0.00051 -0.00206 -0.00245 -0.00452 -1.40132 D73 1.87698 0.00016 0.00245 0.00497 0.00743 1.88442 D74 -0.28150 0.00018 0.00147 0.00383 0.00528 -0.27622 D75 -2.50990 0.00079 0.00350 0.00412 0.00762 -2.50228 D76 0.24018 0.00036 0.02502 0.00437 0.02940 0.26958 D77 2.42925 0.00021 0.02390 0.00385 0.02775 2.45700 D78 -1.65706 -0.00004 0.02409 0.00482 0.02889 -1.62817 Item Value Threshold Converged? Maximum Force 0.003243 0.002500 NO RMS Force 0.000468 0.001667 YES Maximum Displacement 0.050931 0.010000 NO RMS Displacement 0.012595 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530648 0.000000 3 C 2.506071 1.546564 0.000000 4 C 2.907405 2.545608 1.547200 0.000000 5 C 2.430530 2.938030 2.567248 1.545274 0.000000 6 C 3.077998 3.813453 3.284099 2.586207 1.542550 7 O 1.393017 2.371377 3.723210 4.171408 3.612954 8 N 2.445919 1.471234 2.464359 3.004055 3.501292 9 O 2.979209 2.451474 1.428214 2.416240 3.065589 10 O 3.637380 3.066480 2.418127 1.411646 2.437801 11 O 1.432980 2.422826 2.877559 2.457250 1.446179 12 O 3.317913 4.489668 4.374939 3.837316 2.489606 13 P 4.274473 5.568059 5.608309 4.805642 3.284733 14 O 5.384560 6.773087 6.880545 6.197983 4.697650 15 O 5.119283 6.146783 5.868241 4.709312 3.358964 16 O 3.729742 5.063560 5.450101 4.696554 3.192925 17 H 1.097266 2.168728 2.748941 3.250352 2.674253 18 H 2.130044 1.103795 2.174993 3.491402 3.908878 19 H 3.455378 2.173250 1.099223 2.137624 3.476161 20 H 3.836795 3.472557 2.154116 1.096657 2.159342 21 H 3.296016 3.812563 3.460824 2.138525 1.093271 22 H 4.117842 4.703898 3.921874 2.958610 2.154989 23 H 3.047255 3.583454 2.938408 2.730333 2.188182 24 H 1.937003 3.222508 4.432293 4.720570 3.871704 25 H 3.318617 2.060065 2.838998 3.603583 4.369639 26 H 2.504906 2.046006 3.331514 3.780613 3.935731 27 H 3.422516 2.687119 1.963566 3.256541 3.969847 28 H 3.219282 2.588036 2.463812 1.921300 2.673018 29 H 5.978779 7.019518 6.666615 5.517511 4.224940 30 H 2.815465 4.104350 4.572787 3.917906 2.494272 6 7 8 9 10 6 C 0.000000 7 O 4.285159 0.000000 8 N 4.751253 2.771747 0.000000 9 O 3.071520 4.253293 3.724551 0.000000 10 O 3.787535 4.634993 2.809341 3.630477 0.000000 11 O 2.479537 2.281434 2.847716 3.534700 3.019761 12 O 1.437927 4.184689 5.425030 4.111576 4.923123 13 P 2.712764 4.828272 6.208807 5.596391 5.587154 14 O 3.897691 5.766747 7.500358 6.690657 7.045678 15 O 2.943169 5.872900 6.630804 5.971146 5.305405 16 O 3.345672 3.943418 5.395719 5.786824 5.178307 17 H 2.724991 2.069102 3.401632 2.653105 4.286765 18 H 4.537145 2.635104 2.158782 2.630463 4.075560 19 H 4.273609 4.524379 2.641182 2.088154 2.513716 20 H 2.679227 5.166650 4.027117 2.542132 2.032261 21 H 2.169010 4.280940 4.050671 4.083828 2.504877 22 H 1.095308 5.337343 5.543852 3.679274 4.047484 23 H 1.089528 4.326395 4.766777 2.293066 4.105669 24 H 4.313393 0.971047 3.693007 4.791572 5.273565 25 H 5.580646 3.575116 1.017581 4.073840 3.278677 26 H 5.166116 2.292740 1.018741 4.472553 3.578597 27 H 3.975466 4.525107 3.969429 0.969968 4.327226 28 H 4.142696 3.996546 1.966213 3.831603 0.984878 29 H 3.581334 6.738457 7.569048 6.637725 6.162386 30 H 2.963811 3.092231 4.409879 5.027025 4.381271 11 12 13 14 15 11 O 0.000000 12 O 2.764472 0.000000 13 P 3.361411 1.626803 0.000000 14 O 4.675462 2.587729 1.472834 0.000000 15 O 3.936539 2.571575 1.631179 2.604666 0.000000 16 O 2.698716 2.542814 1.596764 2.611623 2.534150 17 H 2.071844 2.824288 4.059326 5.004114 5.045939 18 H 3.349670 5.109564 6.301398 7.382941 7.028976 19 H 3.820723 5.441197 6.640891 7.944683 6.774570 20 H 3.379609 4.092593 5.118899 6.457839 4.792699 21 H 2.003854 2.911834 3.182561 4.651705 2.832728 22 H 3.367098 2.084906 2.991605 4.105005 2.662341 23 H 2.951735 2.016372 3.563187 4.558310 3.968751 24 H 2.527644 3.887116 4.349715 5.110843 5.578729 25 H 3.843135 6.341959 7.198242 8.489258 7.581127 26 H 2.938056 5.596982 6.212813 7.426595 6.785629 27 H 4.246506 4.894927 6.414367 7.437868 6.893308 28 H 2.744578 5.097084 5.711559 7.152054 5.645241 29 H 4.861172 3.118458 2.151018 2.596981 0.971695 30 H 1.745911 2.471325 2.166518 3.364638 3.001737 16 17 18 19 20 16 O 0.000000 17 H 3.890688 0.000000 18 H 5.854658 2.439448 0.000000 19 H 6.434792 3.784276 2.584633 0.000000 20 H 5.303795 3.957016 4.287371 2.521594 0.000000 21 H 2.985168 3.661486 4.852519 4.220277 2.588291 22 H 3.876415 3.807378 5.466748 4.774615 2.678653 23 H 4.206160 2.424900 4.091220 3.918335 2.730458 24 H 3.454455 2.272977 3.475553 5.327943 5.657713 25 H 6.413128 4.172588 2.365865 2.628997 4.510710 26 H 5.199501 3.543901 2.553480 3.632148 4.853733 27 H 6.559795 3.064273 2.465098 2.293038 3.405542 28 H 5.058189 4.058791 3.603728 2.582641 2.818551 29 H 3.303543 5.798685 7.864534 7.570062 5.472558 30 H 0.988528 3.135709 4.923400 5.539220 4.650325 21 22 23 24 25 21 H 0.000000 22 H 2.373504 0.000000 23 H 3.064106 1.776250 0.000000 24 H 4.462885 5.365325 4.436259 0.000000 25 H 4.925366 6.330834 5.485334 4.533819 0.000000 26 H 4.408875 6.034599 5.260983 3.183406 1.643312 27 H 5.002598 4.611177 3.115878 5.117277 4.128531 28 H 2.825213 4.606616 4.439751 4.708253 2.496945 29 H 3.737455 3.125903 4.515780 6.388414 8.511278 30 H 2.461434 3.669782 3.742467 2.767431 5.427241 26 27 28 29 30 26 H 0.000000 27 H 4.697463 0.000000 28 H 2.660809 4.419045 0.000000 29 H 7.738715 7.552391 6.562161 0.000000 30 H 4.235108 5.773087 4.176409 3.885916 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212041 1.238037 0.500367 2 6 0 2.639717 0.698684 0.383219 3 6 0 2.612729 -0.839677 0.539990 4 6 0 1.619581 -1.475078 -0.461883 5 6 0 0.238074 -0.783318 -0.433972 6 6 0 -0.643703 -1.203887 0.759784 7 8 0 1.243914 2.612889 0.278415 8 7 0 3.179425 1.047291 -0.940306 9 8 0 2.222898 -1.210932 1.862865 10 8 0 2.173989 -1.444698 -1.759748 11 8 0 0.391084 0.652306 -0.517661 12 8 0 -1.694571 -0.265538 1.047557 13 15 0 -2.886428 0.126616 0.012097 14 8 0 -4.124787 0.547978 0.688973 15 8 0 -3.059099 -1.199493 -0.921908 16 8 0 -2.214333 1.189179 -0.972232 17 1 0 0.795407 0.993348 1.485524 18 1 0 3.215655 1.137621 1.216282 19 1 0 3.604629 -1.246730 0.297641 20 1 0 1.486362 -2.527371 -0.183337 21 1 0 -0.266668 -1.037885 -1.369745 22 1 0 -1.069453 -2.189718 0.543978 23 1 0 -0.062103 -1.266608 1.678957 24 1 0 0.365028 2.979730 0.467936 25 1 0 4.195886 1.000182 -0.932572 26 1 0 2.917039 2.005292 -1.166623 27 1 0 2.935799 -0.964677 2.472758 28 1 0 2.458604 -0.511892 -1.897051 29 1 0 -3.890835 -1.642892 -0.685678 30 1 0 -1.228318 1.179223 -0.902500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8711963 0.3059984 0.2818155 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1502.7137586559 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00137664 A.U. after 11 cycles Convg = 0.4163D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002043249 RMS 0.000322580 Step number 46 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 7.24D-02 DXMaxT set to 8.33D-01 Eigenvalues --- -22.92425 0.00248 0.00359 0.00591 0.00629 Eigenvalues --- 0.00810 0.01020 0.01282 0.01435 0.01686 Eigenvalues --- 0.02833 0.03441 0.03594 0.04296 0.04547 Eigenvalues --- 0.04859 0.05004 0.05208 0.05537 0.05701 Eigenvalues --- 0.05744 0.05860 0.06149 0.06559 0.06868 Eigenvalues --- 0.07060 0.07305 0.07983 0.09127 0.09620 Eigenvalues --- 0.10688 0.10985 0.11566 0.13098 0.14109 Eigenvalues --- 0.14716 0.14893 0.15237 0.15989 0.16097 Eigenvalues --- 0.16151 0.16324 0.16620 0.17076 0.17323 Eigenvalues --- 0.17963 0.18194 0.19537 0.21039 0.21446 Eigenvalues --- 0.22771 0.25249 0.25629 0.25708 0.26822 Eigenvalues --- 0.28134 0.28749 0.29146 0.31248 0.34241 Eigenvalues --- 0.34396 0.34417 0.34448 0.34566 0.34666 Eigenvalues --- 0.35402 0.36473 0.37672 0.38101 0.40561 Eigenvalues --- 0.41347 0.43448 0.43992 0.44374 0.49280 Eigenvalues --- 0.51243 0.51596 0.52662 0.57814 0.72492 Eigenvalues --- 0.78162 0.86190 0.99553 1.777191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.924255 Eigenvector: 1 R1 0.00675 R2 -0.00588 R3 -0.05232 R4 0.00454 R5 -0.02154 R6 -0.07225 R7 0.03117 R8 -0.02662 R9 0.01207 R10 0.01756 R11 -0.02544 R12 0.10266 R13 0.03148 R14 0.08774 R15 -0.08046 R16 0.02348 R17 0.06778 R18 -0.00478 R19 0.02086 R20 0.04878 R21 -0.04186 R22 -0.08523 R23 0.01865 R24 0.02429 R25 0.51733 R26 -0.11512 R27 0.25333 R28 0.25221 R29 0.01085 R30 -0.00186 A1 0.02984 A2 0.01298 A3 0.00087 A4 -0.07964 A5 0.02295 A6 0.01150 A7 -0.00644 A8 0.01434 A9 -0.03242 A10 0.01228 A11 -0.01841 A12 0.02869 A13 -0.04522 A14 0.00338 A15 0.01926 A16 0.00194 A17 -0.02771 A18 0.04694 A19 -0.00861 A20 -0.06818 A21 -0.04127 A22 0.03266 A23 -0.01717 A24 0.10664 A25 -0.14955 A26 0.05603 A27 0.02463 A28 0.09545 A29 0.03807 A30 -0.05803 A31 0.05181 A32 -0.04021 A33 -0.07609 A34 -0.04682 A35 0.07892 A36 0.03484 A37 0.01363 A38 0.07880 A39 0.07808 A40 0.00158 A41 -0.01405 A42 0.10138 A43 -0.05088 A44 -0.20217 A45 0.02927 A46 -0.01614 A47 -0.11461 A48 -0.09999 A49 -0.00959 A50 0.22083 A51 0.01811 A52 -0.03899 D1 0.00831 D2 0.02789 D3 0.05123 D4 -0.06286 D5 -0.04327 D6 -0.01994 D7 -0.03991 D8 -0.02032 D9 0.00301 D10 0.03905 D11 0.05124 D12 0.07478 D13 -0.00608 D14 -0.00870 D15 -0.02233 D16 0.03459 D17 0.06010 D18 -0.01407 D19 0.01370 D20 0.03921 D21 -0.03496 D22 -0.01805 D23 0.00746 D24 -0.06671 D25 0.05250 D26 -0.04351 D27 0.06058 D28 -0.03543 D29 0.06545 D30 -0.03056 D31 -0.00771 D32 -0.02137 D33 0.04559 D34 -0.03081 D35 -0.04447 D36 0.02249 D37 0.01032 D38 -0.00334 D39 0.06362 D40 -0.03911 D41 0.01371 D42 0.01957 D43 -0.03486 D44 0.02156 D45 -0.00658 D46 0.03591 D47 0.09233 D48 0.06419 D49 -0.10252 D50 -0.04609 D51 -0.07424 D52 -0.19242 D53 -0.22908 D54 -0.16648 D55 0.07389 D56 0.01971 D57 -0.00891 D58 0.04010 D59 -0.01408 D60 -0.04270 D61 0.03348 D62 -0.02069 D63 -0.04932 D64 0.01370 D65 -0.06582 D66 -0.00867 D67 -0.05969 D68 -0.00959 D69 -0.07063 D70 -0.08948 D71 0.02826 D72 -0.16651 D73 -0.04849 D74 -0.01334 D75 -0.10138 D76 0.08130 D77 0.02234 D78 0.06087 DIIS coeff's: 1.74909 -0.45168 -0.50407 0.12898 0.24175 DIIS coeff's: -0.11997 0.03625 -0.02815 -0.01857 -0.02970 DIIS coeff's: -0.00431 0.00038 Cosine: 0.918 > 0.500 Length: 1.054 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01655233 RMS(Int)= 0.00023946 Iteration 2 RMS(Cart)= 0.00023688 RMS(Int)= 0.00001090 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89251 -0.00017 -0.00057 0.00060 0.00001 2.89251 R2 2.63242 -0.00003 0.00101 -0.00059 0.00043 2.63285 R3 2.70794 0.00060 -0.00160 0.00139 -0.00021 2.70773 R4 2.07353 -0.00002 0.00019 -0.00004 0.00015 2.07368 R5 2.92258 0.00019 -0.00097 0.00094 -0.00005 2.92253 R6 2.78023 -0.00007 0.00025 -0.00093 -0.00067 2.77955 R7 2.08587 0.00005 0.00001 0.00042 0.00043 2.08630 R8 2.92378 0.00021 0.00068 0.00011 0.00079 2.92458 R9 2.69893 -0.00048 -0.00045 -0.00080 -0.00124 2.69769 R10 2.07723 0.00001 0.00018 0.00011 0.00030 2.07753 R11 2.92014 -0.00014 0.00049 -0.00083 -0.00033 2.91982 R12 2.66762 -0.00011 0.00062 -0.00001 0.00061 2.66823 R13 2.07238 -0.00013 0.00005 -0.00015 -0.00009 2.07229 R14 2.91500 0.00040 0.00211 0.00097 0.00308 2.91808 R15 2.73288 -0.00012 -0.00088 -0.00082 -0.00168 2.73120 R16 2.06598 -0.00016 -0.00047 0.00011 -0.00036 2.06562 R17 2.71729 0.00034 -0.00087 0.00078 -0.00009 2.71720 R18 2.06983 -0.00003 0.00019 -0.00037 -0.00018 2.06965 R19 2.05891 -0.00021 -0.00015 -0.00021 -0.00036 2.05855 R20 1.83501 -0.00006 0.00046 0.00006 0.00052 1.83553 R21 1.92295 0.00005 -0.00007 0.00003 -0.00004 1.92291 R22 1.92514 0.00015 -0.00008 -0.00007 -0.00015 1.92499 R23 1.83297 -0.00003 0.00005 0.00001 0.00006 1.83304 R24 1.86115 0.00000 0.00040 0.00040 0.00080 1.86195 R25 3.07421 -0.00140 -0.00160 -0.00055 -0.00215 3.07206 R26 2.78325 0.00029 -0.00029 0.00014 -0.00015 2.78310 R27 3.08248 -0.00138 -0.00283 -0.00089 -0.00372 3.07877 R28 3.01745 0.00030 0.00275 0.00133 0.00409 3.02153 R29 1.83624 -0.00017 0.00055 -0.00023 0.00032 1.83656 R30 1.86805 0.00046 -0.00098 0.00072 -0.00026 1.86779 A1 1.89045 -0.00003 -0.00025 0.00021 -0.00004 1.89041 A2 1.91342 -0.00006 0.00047 0.00038 0.00082 1.91423 A3 1.92228 0.00003 -0.00086 0.00001 -0.00086 1.92143 A4 1.87899 0.00019 0.00056 -0.00036 0.00022 1.87921 A5 1.95178 -0.00007 0.00019 -0.00031 -0.00014 1.95163 A6 1.90621 -0.00006 -0.00003 0.00007 0.00005 1.90626 A7 1.90336 -0.00013 -0.00159 -0.00063 -0.00226 1.90110 A8 1.90447 -0.00006 0.00019 0.00047 0.00068 1.90515 A9 1.86376 0.00016 0.00012 0.00022 0.00036 1.86412 A10 1.91058 0.00015 0.00052 0.00038 0.00090 1.91148 A11 1.90514 -0.00000 0.00164 -0.00111 0.00056 1.90570 A12 1.97503 -0.00012 -0.00096 0.00063 -0.00036 1.97468 A13 1.93271 0.00013 -0.00046 -0.00037 -0.00087 1.93184 A14 1.93608 -0.00002 -0.00018 0.00040 0.00022 1.93631 A15 1.90737 -0.00007 0.00075 -0.00018 0.00058 1.90795 A16 1.89423 -0.00001 0.00026 0.00015 0.00042 1.89465 A17 1.85916 0.00004 -0.00012 -0.00037 -0.00047 1.85869 A18 1.93291 -0.00007 -0.00025 0.00033 0.00007 1.93299 A19 1.95879 0.00008 -0.00015 0.00050 0.00034 1.95912 A20 1.91177 0.00022 -0.00050 0.00047 -0.00003 1.91175 A21 1.88343 0.00006 -0.00020 -0.00003 -0.00023 1.88321 A22 1.93702 -0.00007 0.00020 -0.00040 -0.00020 1.93682 A23 1.89269 0.00003 0.00020 0.00063 0.00084 1.89353 A24 1.87746 -0.00034 0.00048 -0.00125 -0.00077 1.87670 A25 1.98557 0.00040 -0.00197 0.00122 -0.00075 1.98482 A26 1.92704 -0.00023 -0.00004 -0.00113 -0.00117 1.92587 A27 1.86822 -0.00008 0.00067 -0.00026 0.00041 1.86863 A28 1.95619 -0.00016 0.00143 -0.00036 0.00107 1.95725 A29 1.91240 -0.00020 0.00050 -0.00145 -0.00096 1.91145 A30 1.80335 0.00026 -0.00044 0.00204 0.00159 1.80494 A31 1.97656 0.00070 0.00183 -0.00035 0.00146 1.97802 A32 1.89137 0.00008 -0.00236 0.00172 -0.00068 1.89070 A33 1.94275 0.00008 0.00055 -0.00030 0.00026 1.94300 A34 1.92059 -0.00027 -0.00003 -0.00123 -0.00130 1.91929 A35 1.83262 -0.00054 -0.00118 -0.00008 -0.00126 1.83137 A36 1.89853 -0.00009 0.00137 0.00016 0.00154 1.90007 A37 1.89763 -0.00012 -0.00143 -0.00071 -0.00214 1.89549 A38 1.92691 -0.00012 -0.00054 0.00082 0.00029 1.92719 A39 1.90518 -0.00010 -0.00034 0.00097 0.00063 1.90582 A40 1.87811 -0.00001 0.00065 0.00067 0.00132 1.87943 A41 1.89209 0.00014 0.00027 0.00037 0.00064 1.89273 A42 1.83594 0.00009 -0.00142 0.00193 0.00051 1.83645 A43 2.01006 0.00019 0.00068 -0.00029 0.00038 2.01044 A44 2.17166 0.00204 0.00790 -0.00019 0.00771 2.17936 A45 1.97409 -0.00035 0.00062 0.00045 0.00106 1.97514 A46 1.81939 0.00001 -0.00042 -0.00086 -0.00128 1.81811 A47 1.81771 0.00094 0.00006 0.00061 0.00067 1.81837 A48 1.98967 0.00032 0.00163 0.00005 0.00169 1.99136 A49 2.03401 -0.00025 -0.00435 0.00007 -0.00428 2.02974 A50 1.80552 -0.00061 0.00283 -0.00044 0.00239 1.80791 A51 1.89904 -0.00008 0.00106 0.00005 0.00112 1.90015 A52 1.94943 0.00021 -0.00446 0.00154 -0.00292 1.94651 D1 -3.08110 0.00002 -0.00334 0.00106 -0.00227 -3.08337 D2 -0.99487 0.00009 -0.00354 0.00142 -0.00212 -0.99699 D3 1.14561 0.00001 -0.00453 0.00258 -0.00194 1.14367 D4 -1.03534 0.00020 -0.00254 0.00096 -0.00158 -1.03692 D5 1.05089 0.00026 -0.00275 0.00132 -0.00142 1.04946 D6 -3.09182 0.00018 -0.00374 0.00248 -0.00124 -3.09306 D7 1.06256 0.00011 -0.00281 0.00129 -0.00153 1.06103 D8 -3.13440 0.00017 -0.00302 0.00165 -0.00138 -3.13578 D9 -0.99392 0.00009 -0.00401 0.00281 -0.00120 -0.99512 D10 -3.01048 -0.00026 -0.02390 -0.00931 -0.03323 -3.04371 D11 1.20495 -0.00028 -0.02462 -0.00968 -0.03429 1.17065 D12 -0.88901 -0.00029 -0.02507 -0.00935 -0.03442 -0.92343 D13 1.09620 0.00016 0.00031 0.00072 0.00102 1.09722 D14 -3.13405 0.00020 0.00056 0.00097 0.00154 -3.13251 D15 -1.01147 0.00020 0.00111 0.00042 0.00153 -1.00993 D16 0.94185 -0.00007 0.00283 -0.00066 0.00217 0.94402 D17 -1.16254 -0.00013 0.00294 -0.00087 0.00207 -1.16047 D18 2.98459 0.00001 0.00287 -0.00143 0.00143 2.98603 D19 -1.14058 -0.00001 0.00324 -0.00109 0.00216 -1.13842 D20 3.03821 -0.00007 0.00335 -0.00129 0.00206 3.04027 D21 0.90215 0.00007 0.00328 -0.00186 0.00143 0.90358 D22 2.97207 0.00004 0.00302 -0.00138 0.00164 2.97371 D23 0.86768 -0.00002 0.00313 -0.00159 0.00154 0.86922 D24 -1.26838 0.00012 0.00306 -0.00215 0.00090 -1.26747 D25 2.79614 0.00009 0.00562 0.00655 0.01219 2.80833 D26 0.73503 0.00023 0.00534 0.00466 0.01002 0.74504 D27 -1.40530 -0.00002 0.00411 0.00629 0.01038 -1.39491 D28 2.81678 0.00013 0.00383 0.00440 0.00821 2.82499 D29 0.72385 0.00001 0.00595 0.00556 0.01151 0.73535 D30 -1.33726 0.00015 0.00567 0.00367 0.00933 -1.32793 D31 -0.86458 -0.00006 -0.00142 -0.00165 -0.00306 -0.86764 D32 1.29518 0.00007 -0.00164 -0.00146 -0.00310 1.29208 D33 -2.94894 -0.00018 -0.00146 -0.00271 -0.00416 -2.95310 D34 1.26452 -0.00001 -0.00177 -0.00129 -0.00306 1.26147 D35 -2.85890 0.00012 -0.00199 -0.00110 -0.00310 -2.86200 D36 -0.81984 -0.00013 -0.00180 -0.00235 -0.00415 -0.82399 D37 -2.93676 -0.00008 -0.00199 -0.00101 -0.00300 -2.93976 D38 -0.77699 0.00005 -0.00222 -0.00083 -0.00305 -0.78004 D39 1.26207 -0.00020 -0.00203 -0.00208 -0.00410 1.25797 D40 -1.20810 0.00028 -0.00290 0.00939 0.00647 -1.20163 D41 2.94805 0.00014 -0.00238 0.00950 0.00713 2.95518 D42 0.91304 0.00014 -0.00225 0.00966 0.00741 0.92045 D43 -1.36312 0.00012 -0.00201 0.00306 0.00105 -1.36207 D44 0.85383 0.00003 -0.00168 0.00260 0.00092 0.85475 D45 2.80499 0.00018 -0.00188 0.00430 0.00243 2.80742 D46 2.77447 -0.00017 -0.00139 0.00238 0.00099 2.77545 D47 -1.29177 -0.00027 -0.00106 0.00192 0.00086 -1.29091 D48 0.65939 -0.00012 -0.00126 0.00362 0.00237 0.66176 D49 0.71582 0.00026 -0.00222 0.00374 0.00152 0.71734 D50 2.93277 0.00016 -0.00189 0.00328 0.00139 2.93416 D51 -1.39926 0.00031 -0.00208 0.00498 0.00291 -1.39636 D52 -0.89088 0.00037 0.00577 -0.00081 0.00496 -0.88593 D53 1.28161 0.00059 0.00535 -0.00012 0.00523 1.28684 D54 -2.93370 0.00038 0.00600 -0.00033 0.00567 -2.92803 D55 2.79207 -0.00011 -0.01241 0.00016 -0.01226 2.77981 D56 -1.35504 0.00007 -0.01304 -0.00040 -0.01343 -1.36847 D57 0.73199 0.00006 -0.01252 0.00071 -0.01181 0.72018 D58 0.59039 0.00002 -0.01193 0.00101 -0.01093 0.57945 D59 2.72647 0.00020 -0.01256 0.00045 -0.01210 2.71436 D60 -1.46969 0.00019 -0.01205 0.00156 -0.01048 -1.48018 D61 -1.40088 -0.00009 -0.01251 -0.00039 -0.01290 -1.41379 D62 0.73520 0.00009 -0.01314 -0.00095 -0.01408 0.72112 D63 2.82222 0.00008 -0.01262 0.00016 -0.01246 2.80977 D64 -0.99103 -0.00010 0.00233 -0.00168 0.00066 -0.99037 D65 1.24212 0.00012 0.00079 -0.00124 -0.00045 1.24167 D66 -2.98370 -0.00004 0.00181 -0.00194 -0.00013 -2.98383 D67 1.07183 0.00058 -0.00112 -0.00085 -0.00195 1.06988 D68 -1.04791 0.00019 0.00080 -0.00193 -0.00115 -1.04906 D69 -3.08827 0.00073 -0.00015 -0.00148 -0.00163 -3.08991 D70 2.65685 0.00007 -0.00895 -0.00390 -0.01286 2.64399 D71 0.48618 -0.00013 -0.01107 -0.00365 -0.01470 0.47147 D72 -1.40132 0.00020 -0.01401 -0.00308 -0.01709 -1.41841 D73 1.88442 0.00001 0.00899 0.00386 0.01286 1.89727 D74 -0.27622 0.00026 0.00755 0.00387 0.01142 -0.26480 D75 -2.50228 0.00082 0.00992 0.00407 0.01398 -2.48829 D76 0.26958 0.00002 0.04090 0.00753 0.04843 0.31801 D77 2.45700 0.00014 0.03884 0.00864 0.04750 2.50450 D78 -1.62817 -0.00010 0.04035 0.00841 0.04876 -1.57941 Item Value Threshold Converged? Maximum Force 0.002043 0.002500 YES RMS Force 0.000323 0.001667 YES Maximum Displacement 0.082596 0.010000 NO RMS Displacement 0.016579 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530652 0.000000 3 C 2.504032 1.546537 0.000000 4 C 2.905148 2.545167 1.547620 0.000000 5 C 2.429979 2.939296 2.567742 1.545100 0.000000 6 C 3.079403 3.816103 3.284251 2.586792 1.544181 7 O 1.393244 2.371524 3.722098 4.169919 3.612534 8 N 2.446225 1.470877 2.464833 3.002786 3.501708 9 O 2.975365 2.451107 1.427556 2.416432 3.064396 10 O 3.634228 3.064214 2.418713 1.411969 2.437747 11 O 1.432868 2.423434 2.876717 2.455389 1.445290 12 O 3.311835 4.484628 4.368431 3.836565 2.492146 13 P 4.259800 5.560256 5.606420 4.814799 3.293421 14 O 5.376474 6.767891 6.876476 6.204359 4.705851 15 O 5.093935 6.131810 5.865716 4.713591 3.353027 16 O 3.709425 5.056760 5.457409 4.723914 3.220520 17 H 1.097345 2.168167 2.744984 3.247347 2.673390 18 H 2.130483 1.104023 2.175551 3.491807 3.910662 19 H 3.454397 2.173772 1.099380 2.137743 3.476650 20 H 3.835523 3.472470 2.154277 1.096607 2.159782 21 H 3.296213 3.814152 3.461683 2.138547 1.093082 22 H 4.119523 4.710327 3.929634 2.965092 2.155845 23 H 3.056212 3.590007 2.937049 2.726934 2.189667 24 H 1.935986 3.223617 4.430074 4.709245 3.857442 25 H 3.320608 2.059931 2.834732 3.595788 4.365968 26 H 2.509681 2.046071 3.333118 3.783597 3.942376 27 H 3.414935 2.684260 1.963439 3.257594 3.967670 28 H 3.216859 2.583921 2.462699 1.922234 2.676093 29 H 5.960095 7.009901 6.668301 5.522467 4.220172 30 H 2.806434 4.102400 4.577761 3.931834 2.510135 6 7 8 9 10 6 C 0.000000 7 O 4.286259 0.000000 8 N 4.753266 2.773562 0.000000 9 O 3.069200 4.249640 3.724354 0.000000 10 O 3.788843 4.632551 2.805591 3.631124 0.000000 11 O 2.481073 2.281709 2.848278 3.531661 3.017441 12 O 1.437880 4.178318 5.422746 4.099067 4.925339 13 P 2.717160 4.807012 6.205872 5.587127 5.601694 14 O 3.898161 5.755456 7.502008 6.676357 7.059130 15 O 2.944356 5.837439 6.613642 5.969793 5.309850 16 O 3.361914 3.906139 5.398815 5.782338 5.216067 17 H 2.725614 2.069264 3.401428 2.646612 4.283465 18 H 4.540405 2.634668 2.158400 2.631535 4.073891 19 H 4.273039 4.524897 2.643166 2.087755 2.515033 20 H 2.680504 5.165842 4.025311 2.544104 2.031944 21 H 2.169604 4.281634 4.051838 4.082639 2.505805 22 H 1.095213 5.337027 5.547869 3.687770 4.052673 23 H 1.089337 4.336119 4.771502 2.289000 4.103117 24 H 4.307490 0.971322 3.687042 4.793161 5.256422 25 H 5.579099 3.582226 1.017562 4.071124 3.266665 26 H 5.174113 2.298231 1.018660 4.472860 3.579109 27 H 3.971487 4.516978 3.968442 0.970001 4.329261 28 H 4.146497 3.994912 1.960289 3.830256 0.985301 29 H 3.585968 6.709454 7.554729 6.643160 6.164784 30 H 2.975939 3.073525 4.411319 5.026144 4.398256 11 12 13 14 15 11 O 0.000000 12 O 2.764880 0.000000 13 P 3.357916 1.625664 0.000000 14 O 4.679320 2.587591 1.472752 0.000000 15 O 3.911605 2.567847 1.629212 2.604338 0.000000 16 O 2.703270 2.544269 1.598926 2.609967 2.536669 17 H 2.071845 2.814353 4.039561 4.988979 5.023142 18 H 3.350464 5.102545 6.288544 7.371862 7.013072 19 H 3.820768 5.435066 6.641735 7.942399 6.775747 20 H 3.378463 4.093772 5.133509 6.466577 4.809795 21 H 2.004185 2.919596 3.203343 4.670786 2.830288 22 H 3.365634 2.083870 2.997430 4.102666 2.671310 23 H 2.958314 2.015249 3.564046 4.555009 3.971132 24 H 2.510673 3.874828 4.308922 5.086906 5.519623 25 H 3.842608 6.337427 7.194169 8.489511 7.563286 26 H 2.945817 5.601291 6.213760 7.434671 6.768813 27 H 4.241100 4.877708 6.398268 7.415772 6.888130 28 H 2.745430 5.101017 5.724945 7.166914 5.644514 29 H 4.840638 3.121303 2.150139 2.596692 0.971866 30 H 1.750003 2.479118 2.166396 3.372471 2.978941 16 17 18 19 20 16 O 0.000000 17 H 3.862093 0.000000 18 H 5.836974 2.439617 0.000000 19 H 6.447441 3.780870 2.585386 0.000000 20 H 5.337527 3.955244 4.288464 2.519737 0.000000 21 H 3.036799 3.661226 4.854446 4.221325 2.587780 22 H 3.897962 3.809464 5.474945 4.782160 2.688903 23 H 4.214808 2.434953 4.099604 3.914255 2.724065 24 H 3.380544 2.282628 3.485381 5.327172 5.648772 25 H 6.416188 4.173685 2.368695 2.624286 4.501199 26 H 5.202012 3.547683 2.550001 3.633709 4.856076 27 H 6.545047 3.052946 2.462596 2.295537 3.409276 28 H 5.091782 4.056180 3.599255 2.581724 2.818542 29 H 3.302953 5.784348 7.855531 7.574535 5.489885 30 H 0.988392 3.124952 4.916697 5.546675 4.667372 21 22 23 24 25 21 H 0.000000 22 H 2.369166 0.000000 23 H 3.063258 1.776995 0.000000 24 H 4.444087 5.354417 4.447391 0.000000 25 H 4.921610 6.331326 5.486085 4.536275 0.000000 26 H 4.417342 6.043004 5.272126 3.180018 1.644027 27 H 5.000950 4.619031 3.111137 5.118552 4.127240 28 H 2.830976 4.613138 4.440893 4.691950 2.482724 29 H 3.730787 3.134974 4.524010 6.337916 8.496118 30 H 2.487672 3.679352 3.754778 2.718327 5.428585 26 27 28 29 30 26 H 0.000000 27 H 4.694300 0.000000 28 H 2.660271 4.417537 0.000000 29 H 7.724870 7.555051 6.560388 0.000000 30 H 4.239552 5.765863 4.193186 3.866172 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198807 1.234088 0.498922 2 6 0 2.631893 0.707582 0.389598 3 6 0 2.614391 -0.830863 0.546627 4 6 0 1.633017 -1.472379 -0.463566 5 6 0 0.245599 -0.792667 -0.443658 6 6 0 -0.640231 -1.223522 0.745527 7 8 0 1.220000 2.609865 0.280024 8 7 0 3.176486 1.060715 -0.930324 9 8 0 2.217121 -1.204619 1.865870 10 8 0 2.195903 -1.434256 -1.757924 11 8 0 0.388353 0.643286 -0.524420 12 8 0 -1.692032 -0.288474 1.040310 13 15 0 -2.884764 0.122298 0.014912 14 8 0 -4.126287 0.520320 0.699893 15 8 0 -3.046128 -1.179578 -0.951222 16 8 0 -2.220006 1.218775 -0.940284 17 1 0 0.779234 0.983831 1.481518 18 1 0 3.199653 1.151276 1.226050 19 1 0 3.610705 -1.231779 0.311551 20 1 0 1.507815 -2.526600 -0.188812 21 1 0 -0.251768 -1.051253 -1.382054 22 1 0 -1.066429 -2.206664 0.519078 23 1 0 -0.061351 -1.294001 1.665628 24 1 0 0.328384 2.962222 0.436008 25 1 0 4.192797 1.011376 -0.919831 26 1 0 2.915539 2.019478 -1.154708 27 1 0 2.920657 -0.948232 2.482478 28 1 0 2.478089 -0.499494 -1.889866 29 1 0 -3.880490 -1.629140 -0.736148 30 1 0 -1.233026 1.183518 -0.900973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8716558 0.3063318 0.2820936 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1502.9947382235 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00142765 A.U. after 11 cycles Convg = 0.4880D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001436232 RMS 0.000231894 Step number 47 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.19D-01 DXMaxT set to 8.33D-01 Eigenvalues --- -22.96921 0.00248 0.00316 0.00575 0.00608 Eigenvalues --- 0.00790 0.01009 0.01153 0.01430 0.01600 Eigenvalues --- 0.02815 0.03436 0.03598 0.04296 0.04562 Eigenvalues --- 0.04852 0.05060 0.05178 0.05520 0.05694 Eigenvalues --- 0.05729 0.05872 0.06124 0.06558 0.06889 Eigenvalues --- 0.07106 0.07287 0.08015 0.09123 0.09576 Eigenvalues --- 0.10559 0.10985 0.11617 0.12937 0.14040 Eigenvalues --- 0.14625 0.14904 0.15250 0.15990 0.16091 Eigenvalues --- 0.16151 0.16320 0.16664 0.17074 0.17416 Eigenvalues --- 0.17960 0.18335 0.19524 0.20717 0.21795 Eigenvalues --- 0.22920 0.25225 0.25602 0.25706 0.26786 Eigenvalues --- 0.28048 0.28931 0.29291 0.31234 0.34212 Eigenvalues --- 0.34408 0.34430 0.34466 0.34571 0.34691 Eigenvalues --- 0.35372 0.36602 0.37678 0.38441 0.40875 Eigenvalues --- 0.41283 0.43613 0.43993 0.44382 0.50472 Eigenvalues --- 0.51244 0.51603 0.53395 0.57866 0.73522 Eigenvalues --- 0.77550 0.89490 0.99557 1.787981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 22.969215 Eigenvector: 1 R1 0.00656 R2 -0.00582 R3 -0.05193 R4 0.00448 R5 -0.02150 R6 -0.07253 R7 0.03137 R8 -0.02644 R9 0.01149 R10 0.01766 R11 -0.02566 R12 0.10291 R13 0.03142 R14 0.08895 R15 -0.08108 R16 0.02327 R17 0.06842 R18 -0.00479 R19 0.02068 R20 0.04892 R21 -0.04195 R22 -0.08536 R23 0.01867 R24 0.02451 R25 0.51748 R26 -0.11506 R27 0.25208 R28 0.25349 R29 0.01086 R30 -0.00134 A1 0.03005 A2 0.01291 A3 0.00089 A4 -0.07974 A5 0.02291 A6 0.01154 A7 -0.00666 A8 0.01433 A9 -0.03233 A10 0.01250 A11 -0.01853 A12 0.02865 A13 -0.04530 A14 0.00334 A15 0.01921 A16 0.00202 A17 -0.02776 A18 0.04701 A19 -0.00858 A20 -0.06832 A21 -0.04123 A22 0.03288 A23 -0.01721 A24 0.10655 A25 -0.14964 A26 0.05590 A27 0.02462 A28 0.09563 A29 0.03787 A30 -0.05794 A31 0.05284 A32 -0.04020 A33 -0.07622 A34 -0.04732 A35 0.07848 A36 0.03491 A37 0.01343 A38 0.07883 A39 0.07810 A40 0.00145 A41 -0.01392 A42 0.10188 A43 -0.05072 A44 -0.20010 A45 0.02877 A46 -0.01610 A47 -0.11409 A48 -0.09974 A49 -0.00998 A50 0.22097 A51 0.01799 A52 -0.03908 D1 0.00832 D2 0.02799 D3 0.05133 D4 -0.06289 D5 -0.04322 D6 -0.01988 D7 -0.03992 D8 -0.02025 D9 0.00309 D10 0.03882 D11 0.05107 D12 0.07464 D13 -0.00594 D14 -0.00848 D15 -0.02221 D16 0.03463 D17 0.06010 D18 -0.01417 D19 0.01380 D20 0.03927 D21 -0.03500 D22 -0.01799 D23 0.00748 D24 -0.06680 D25 0.05284 D26 -0.04341 D27 0.06077 D28 -0.03548 D29 0.06568 D30 -0.03057 D31 -0.00787 D32 -0.02135 D33 0.04549 D34 -0.03100 D35 -0.04448 D36 0.02236 D37 0.01021 D38 -0.00327 D39 0.06357 D40 -0.03901 D41 0.01388 D42 0.01971 D43 -0.03496 D44 0.02160 D45 -0.00647 D46 0.03581 D47 0.09237 D48 0.06430 D49 -0.10265 D50 -0.04609 D51 -0.07415 D52 -0.19248 D53 -0.22904 D54 -0.16649 D55 0.07387 D56 0.01968 D57 -0.00898 D58 0.04030 D59 -0.01389 D60 -0.04255 D61 0.03349 D62 -0.02070 D63 -0.04936 D64 0.01376 D65 -0.06596 D66 -0.00871 D67 -0.05930 D68 -0.00949 D69 -0.07003 D70 -0.08945 D71 0.02834 D72 -0.16682 D73 -0.04867 D74 -0.01298 D75 -0.10107 D76 0.08143 D77 0.02267 D78 0.06074 DIIS coeff's: 1.54043 -0.49084 -0.25520 0.21300 -0.02089 DIIS coeff's: -0.03240 0.04316 0.00680 -0.00385 -0.03077 DIIS coeff's: 0.01931 0.00029 0.01097 Cosine: 0.954 > 0.500 Length: 1.306 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00916438 RMS(Int)= 0.00004141 Iteration 2 RMS(Cart)= 0.00005432 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89251 -0.00010 0.00010 0.00002 0.00013 2.89264 R2 2.63285 -0.00010 0.00018 -0.00018 0.00000 2.63285 R3 2.70773 0.00063 0.00042 0.00086 0.00128 2.70901 R4 2.07368 -0.00004 -0.00017 0.00006 -0.00010 2.07358 R5 2.92253 0.00027 0.00056 0.00063 0.00119 2.92373 R6 2.77955 -0.00007 -0.00122 -0.00070 -0.00192 2.77764 R7 2.08630 -0.00005 0.00063 -0.00000 0.00063 2.08693 R8 2.92458 0.00012 0.00059 -0.00032 0.00027 2.92485 R9 2.69769 -0.00025 -0.00104 -0.00032 -0.00136 2.69634 R10 2.07753 -0.00003 0.00025 -0.00003 0.00023 2.07776 R11 2.91982 -0.00006 -0.00077 -0.00017 -0.00095 2.91887 R12 2.66823 -0.00035 0.00025 -0.00024 0.00001 2.66825 R13 2.07229 -0.00007 -0.00006 0.00008 0.00002 2.07231 R14 2.91808 -0.00013 0.00236 -0.00079 0.00157 2.91965 R15 2.73120 0.00022 -0.00178 0.00004 -0.00175 2.72946 R16 2.06562 -0.00005 -0.00035 0.00030 -0.00005 2.06558 R17 2.71720 0.00001 0.00048 0.00052 0.00101 2.71820 R18 2.06965 0.00003 0.00010 -0.00040 -0.00029 2.06936 R19 2.05855 -0.00018 -0.00027 0.00008 -0.00019 2.05836 R20 1.83553 -0.00011 0.00013 0.00006 0.00019 1.83572 R21 1.92291 0.00008 -0.00005 -0.00009 -0.00014 1.92278 R22 1.92499 0.00017 -0.00017 -0.00009 -0.00026 1.92473 R23 1.83304 -0.00004 0.00006 0.00004 0.00010 1.83314 R24 1.86195 -0.00022 0.00021 -0.00055 -0.00034 1.86161 R25 3.07206 -0.00144 -0.00120 0.00007 -0.00113 3.07093 R26 2.78310 0.00024 0.00016 -0.00004 0.00011 2.78321 R27 3.07877 -0.00011 -0.00198 0.00026 -0.00172 3.07705 R28 3.02153 -0.00084 0.00223 -0.00002 0.00222 3.02375 R29 1.83656 -0.00034 0.00006 -0.00020 -0.00014 1.83642 R30 1.86779 0.00047 0.00032 0.00019 0.00050 1.86830 A1 1.89041 0.00001 0.00116 0.00007 0.00122 1.89163 A2 1.91423 -0.00007 0.00001 0.00009 0.00011 1.91434 A3 1.92143 0.00004 -0.00035 0.00025 -0.00010 1.92133 A4 1.87921 0.00016 -0.00051 -0.00010 -0.00062 1.87859 A5 1.95163 -0.00006 -0.00027 0.00051 0.00025 1.95188 A6 1.90626 -0.00007 -0.00005 -0.00081 -0.00086 1.90540 A7 1.90110 -0.00003 -0.00094 0.00075 -0.00017 1.90093 A8 1.90515 -0.00009 0.00030 -0.00002 0.00028 1.90544 A9 1.86412 0.00013 0.00005 -0.00053 -0.00048 1.86363 A10 1.91148 0.00011 0.00100 0.00035 0.00134 1.91282 A11 1.90570 -0.00002 -0.00095 -0.00028 -0.00124 1.90445 A12 1.97468 -0.00011 0.00046 -0.00025 0.00021 1.97489 A13 1.93184 0.00020 -0.00009 0.00054 0.00047 1.93231 A14 1.93631 -0.00003 -0.00023 0.00057 0.00033 1.93664 A15 1.90795 -0.00007 0.00007 -0.00034 -0.00027 1.90767 A16 1.89465 -0.00008 0.00040 -0.00055 -0.00016 1.89449 A17 1.85869 0.00008 -0.00084 0.00031 -0.00054 1.85815 A18 1.93299 -0.00008 0.00068 -0.00054 0.00015 1.93313 A19 1.95912 0.00004 0.00034 -0.00015 0.00020 1.95933 A20 1.91175 0.00035 -0.00074 0.00040 -0.00034 1.91141 A21 1.88321 0.00002 -0.00006 0.00040 0.00033 1.88354 A22 1.93682 -0.00022 0.00026 -0.00122 -0.00097 1.93585 A23 1.89353 0.00010 0.00066 0.00063 0.00129 1.89482 A24 1.87670 -0.00030 -0.00050 0.00000 -0.00049 1.87620 A25 1.98482 0.00055 0.00031 0.00025 0.00055 1.98536 A26 1.92587 -0.00016 -0.00119 0.00020 -0.00098 1.92489 A27 1.86863 -0.00016 0.00051 -0.00048 0.00003 1.86866 A28 1.95725 -0.00029 0.00103 -0.00022 0.00081 1.95806 A29 1.91145 -0.00018 -0.00158 0.00036 -0.00122 1.91022 A30 1.80494 0.00020 0.00093 -0.00014 0.00079 1.80573 A31 1.97802 -0.00012 0.00041 -0.00084 -0.00042 1.97760 A32 1.89070 0.00022 0.00041 0.00004 0.00046 1.89116 A33 1.94300 0.00025 0.00046 -0.00023 0.00024 1.94324 A34 1.91929 0.00004 -0.00099 0.00061 -0.00036 1.91893 A35 1.83137 -0.00020 -0.00061 0.00013 -0.00048 1.83089 A36 1.90007 -0.00021 0.00023 0.00034 0.00057 1.90065 A37 1.89549 0.00004 -0.00101 0.00041 -0.00060 1.89489 A38 1.92719 -0.00016 0.00043 0.00002 0.00045 1.92764 A39 1.90582 -0.00016 0.00053 0.00026 0.00079 1.90660 A40 1.87943 -0.00001 0.00114 -0.00002 0.00112 1.88055 A41 1.89273 0.00007 0.00033 -0.00001 0.00032 1.89305 A42 1.83645 -0.00010 0.00113 -0.00102 0.00011 1.83657 A43 2.01044 0.00004 -0.00032 -0.00042 -0.00073 2.00971 A44 2.17936 0.00048 0.00345 -0.00031 0.00315 2.18251 A45 1.97514 -0.00002 0.00006 0.00051 0.00057 1.97571 A46 1.81811 0.00001 -0.00033 0.00051 0.00018 1.81829 A47 1.81837 0.00036 0.00013 0.00003 0.00016 1.81853 A48 1.99136 0.00019 0.00054 0.00004 0.00058 1.99194 A49 2.02974 -0.00007 -0.00099 -0.00033 -0.00132 2.02842 A50 1.80791 -0.00049 0.00065 -0.00077 -0.00012 1.80779 A51 1.90015 -0.00001 -0.00001 0.00046 0.00045 1.90060 A52 1.94651 0.00005 -0.00217 -0.00122 -0.00339 1.94312 D1 -3.08337 0.00007 0.00004 0.00173 0.00176 -3.08161 D2 -0.99699 0.00013 0.00087 0.00258 0.00345 -0.99354 D3 1.14367 0.00003 0.00163 0.00196 0.00358 1.14725 D4 -1.03692 0.00022 0.00009 0.00170 0.00178 -1.03514 D5 1.04946 0.00029 0.00092 0.00255 0.00347 1.05293 D6 -3.09306 0.00018 0.00168 0.00193 0.00360 -3.08946 D7 1.06103 0.00011 -0.00018 0.00091 0.00073 1.06176 D8 -3.13578 0.00017 0.00065 0.00176 0.00242 -3.13336 D9 -0.99512 0.00007 0.00141 0.00113 0.00255 -0.99257 D10 -3.04371 -0.00012 -0.00501 -0.00447 -0.00947 -3.05318 D11 1.17065 -0.00013 -0.00536 -0.00456 -0.00992 1.16073 D12 -0.92343 -0.00011 -0.00481 -0.00380 -0.00861 -0.93204 D13 1.09722 0.00015 0.00240 -0.00025 0.00216 1.09938 D14 -3.13251 0.00022 0.00350 -0.00017 0.00333 -3.12918 D15 -1.00993 0.00019 0.00284 -0.00010 0.00275 -1.00718 D16 0.94402 -0.00018 -0.00101 -0.00182 -0.00282 0.94119 D17 -1.16047 -0.00018 -0.00130 -0.00186 -0.00316 -1.16363 D18 2.98603 -0.00001 -0.00205 -0.00133 -0.00337 2.98265 D19 -1.13842 -0.00012 -0.00141 -0.00245 -0.00386 -1.14229 D20 3.04027 -0.00013 -0.00170 -0.00249 -0.00419 3.03608 D21 0.90358 0.00005 -0.00245 -0.00196 -0.00441 0.89917 D22 2.97371 -0.00004 -0.00201 -0.00218 -0.00419 2.96952 D23 0.86922 -0.00005 -0.00230 -0.00222 -0.00452 0.86470 D24 -1.26747 0.00012 -0.00304 -0.00169 -0.00474 -1.27221 D25 2.80833 -0.00005 0.00965 0.00411 0.01376 2.82208 D26 0.74504 0.00016 0.00768 0.00397 0.01164 0.75668 D27 -1.39491 -0.00007 0.00929 0.00522 0.01452 -1.38040 D28 2.82499 0.00014 0.00731 0.00508 0.01240 2.83739 D29 0.73535 -0.00009 0.00909 0.00494 0.01404 0.74939 D30 -1.32793 0.00012 0.00712 0.00480 0.01192 -1.31601 D31 -0.86764 0.00006 -0.00040 0.00092 0.00052 -0.86712 D32 1.29208 0.00006 -0.00036 -0.00047 -0.00083 1.29125 D33 -2.95310 -0.00010 -0.00139 -0.00003 -0.00141 -2.95451 D34 1.26147 0.00009 -0.00048 0.00160 0.00112 1.26259 D35 -2.86200 0.00009 -0.00044 0.00021 -0.00023 -2.86223 D36 -0.82399 -0.00007 -0.00146 0.00066 -0.00081 -0.82480 D37 -2.93976 -0.00001 0.00006 0.00085 0.00091 -2.93885 D38 -0.78004 -0.00001 0.00010 -0.00054 -0.00044 -0.78048 D39 1.25797 -0.00017 -0.00092 -0.00010 -0.00102 1.25694 D40 -1.20163 0.00029 0.01057 0.00802 0.01860 -1.18303 D41 2.95518 0.00012 0.01057 0.00735 0.01791 2.97309 D42 0.92045 0.00012 0.01097 0.00761 0.01858 0.93903 D43 -1.36207 0.00015 0.00101 0.00086 0.00187 -1.36020 D44 0.85475 0.00006 0.00166 0.00092 0.00258 0.85733 D45 2.80742 0.00014 0.00245 0.00059 0.00305 2.81046 D46 2.77545 -0.00017 0.00153 0.00135 0.00288 2.77833 D47 -1.29091 -0.00026 0.00218 0.00141 0.00359 -1.28732 D48 0.66176 -0.00018 0.00297 0.00108 0.00405 0.66581 D49 0.71734 0.00026 0.00158 0.00168 0.00326 0.72060 D50 2.93416 0.00018 0.00223 0.00173 0.00397 2.93813 D51 -1.39636 0.00026 0.00302 0.00141 0.00443 -1.39193 D52 -0.88593 0.00027 -0.00552 -0.00103 -0.00655 -0.89248 D53 1.28684 0.00042 -0.00543 -0.00179 -0.00721 1.27963 D54 -2.92803 0.00023 -0.00478 -0.00172 -0.00650 -2.93453 D55 2.77981 -0.00003 -0.00669 -0.00159 -0.00828 2.77153 D56 -1.36847 0.00010 -0.00734 -0.00135 -0.00869 -1.37716 D57 0.72018 0.00013 -0.00651 -0.00104 -0.00755 0.71263 D58 0.57945 -0.00003 -0.00619 -0.00188 -0.00807 0.57139 D59 2.71436 0.00010 -0.00683 -0.00163 -0.00847 2.70589 D60 -1.48018 0.00014 -0.00600 -0.00133 -0.00733 -1.48751 D61 -1.41379 0.00000 -0.00696 -0.00179 -0.00875 -1.42254 D62 0.72112 0.00013 -0.00761 -0.00155 -0.00916 0.71196 D63 2.80977 0.00016 -0.00677 -0.00124 -0.00801 2.80175 D64 -0.99037 -0.00020 -0.00245 -0.00126 -0.00371 -0.99408 D65 1.24167 0.00018 -0.00218 -0.00095 -0.00313 1.23854 D66 -2.98383 -0.00006 -0.00301 -0.00072 -0.00373 -2.98756 D67 1.06988 0.00043 0.00309 0.00250 0.00559 1.07546 D68 -1.04906 0.00020 0.00295 0.00259 0.00554 -1.04352 D69 -3.08991 0.00054 0.00349 0.00182 0.00531 -3.08460 D70 2.64399 0.00014 0.00353 -0.00284 0.00068 2.64468 D71 0.47147 -0.00010 0.00303 -0.00354 -0.00051 0.47097 D72 -1.41841 0.00031 0.00239 -0.00290 -0.00050 -1.41891 D73 1.89727 0.00032 0.00944 0.00525 0.01469 1.91196 D74 -0.26480 0.00021 0.00927 0.00423 0.01349 -0.25130 D75 -2.48829 0.00054 0.00969 0.00519 0.01488 -2.47341 D76 0.31801 -0.00009 0.00045 0.00346 0.00391 0.32191 D77 2.50450 0.00013 -0.00002 0.00393 0.00390 2.50840 D78 -1.57941 -0.00005 0.00053 0.00316 0.00369 -1.57572 Item Value Threshold Converged? Maximum Force 0.001436 0.002500 YES RMS Force 0.000232 0.001667 YES Maximum Displacement 0.042734 0.010000 NO RMS Displacement 0.009165 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530719 0.000000 3 C 2.504450 1.547169 0.000000 4 C 2.904522 2.546220 1.547764 0.000000 5 C 2.429208 2.940025 2.567618 1.544598 0.000000 6 C 3.077905 3.815536 3.284066 2.587531 1.545011 7 O 1.393246 2.372624 3.723243 4.169494 3.611408 8 N 2.445707 1.469861 2.465700 3.007151 3.506262 9 O 2.977584 2.451337 1.426839 2.415841 3.064520 10 O 3.631618 3.064385 2.418551 1.411977 2.436523 11 O 1.433545 2.424129 2.876322 2.453385 1.444366 12 O 3.302961 4.477153 4.363563 3.835826 2.492942 13 P 4.251325 5.556062 5.606268 4.820617 3.299518 14 O 5.363898 6.758608 6.872624 6.208607 4.711022 15 O 5.091138 6.136355 5.874566 4.727809 3.363122 16 O 3.702701 5.054507 5.458759 4.729877 3.227193 17 H 1.097289 2.168115 2.745487 3.245911 2.670713 18 H 2.130414 1.104354 2.175427 3.492077 3.909922 19 H 3.454541 2.174217 1.099501 2.137541 3.476152 20 H 3.836121 3.473730 2.154660 1.096617 2.160305 21 H 3.296524 3.816517 3.462004 2.138114 1.093057 22 H 4.118682 4.713152 3.934675 2.970461 2.156802 23 H 3.059472 3.591039 2.936219 2.725649 2.190495 24 H 1.935664 3.224669 4.430519 4.705089 3.851409 25 H 3.322095 2.059280 2.828907 3.591695 4.364835 26 H 2.514187 2.045618 3.335659 3.793504 3.955654 27 H 3.405671 2.676105 1.963058 3.258618 3.963880 28 H 3.212129 2.585614 2.465334 1.922193 2.671283 29 H 5.959822 7.018099 6.683482 5.543162 4.234998 30 H 2.802521 4.101152 4.577273 3.932536 2.511593 6 7 8 9 10 6 C 0.000000 7 O 4.283913 0.000000 8 N 4.756169 2.772813 0.000000 9 O 3.069153 4.252415 3.723949 0.000000 10 O 3.789518 4.629915 2.810067 3.630325 0.000000 11 O 2.481689 2.281746 2.850560 3.533262 3.012530 12 O 1.438412 4.167593 5.419737 4.094203 4.924974 13 P 2.719304 4.793711 6.208295 5.585037 5.609542 14 O 3.900087 5.736699 7.499619 6.670177 7.066037 15 O 2.947578 5.829451 6.626223 5.975167 5.327844 16 O 3.365355 3.893445 5.402256 5.782777 5.222857 17 H 2.721259 2.069390 3.400637 2.649736 4.280652 18 H 4.536698 2.637409 2.157910 2.629215 4.074964 19 H 4.273254 4.525942 2.642577 2.087326 2.514478 20 H 2.683609 5.166352 4.028976 2.544320 2.031600 21 H 2.169421 4.281810 4.059790 4.082136 2.505620 22 H 1.095057 5.334119 5.554264 3.693068 4.057733 23 H 1.089236 4.339394 4.774322 2.288405 4.101903 24 H 4.302259 0.971422 3.684412 4.797706 5.248382 25 H 5.576974 3.588613 1.017489 4.064967 3.262126 26 H 5.184326 2.300643 1.018523 4.473851 3.589187 27 H 3.966449 4.507306 3.961408 0.970054 4.331148 28 H 4.143527 3.989983 1.967475 3.831511 0.985121 29 H 3.597392 6.701478 7.569611 6.656317 6.188031 30 H 2.975830 3.067000 4.414304 5.026035 4.398137 11 12 13 14 15 11 O 0.000000 12 O 2.763187 0.000000 13 P 3.358328 1.625066 0.000000 14 O 4.678504 2.587614 1.472813 0.000000 15 O 3.913926 2.566843 1.628304 2.604098 0.000000 16 O 2.704680 2.544874 1.600098 2.609961 2.536752 17 H 2.071773 2.800579 4.024857 4.969639 5.013905 18 H 3.351164 5.090369 6.278821 7.355135 7.012828 19 H 3.819334 5.430922 6.642894 7.939925 6.787188 20 H 3.377652 4.096811 5.142986 6.475537 4.827695 21 H 2.003986 2.923370 3.215694 4.683270 2.845954 22 H 3.364526 2.083957 2.997924 4.104653 2.672483 23 H 2.962540 2.015268 3.564533 4.554010 3.972543 24 H 2.505523 3.861510 4.287393 5.061441 5.500447 25 H 3.843166 6.331502 7.194589 8.485561 7.572722 26 H 2.958372 5.605715 6.224297 7.439451 6.789360 27 H 4.234589 4.863053 6.385651 7.396726 6.887144 28 H 2.736064 5.094754 5.724774 7.165041 5.653788 29 H 4.845078 3.126966 2.149576 2.595308 0.971792 30 H 1.750211 2.477648 2.165345 3.371967 2.975376 16 17 18 19 20 16 O 0.000000 17 H 3.850970 0.000000 18 H 5.830789 2.438331 0.000000 19 H 6.449391 3.781855 2.586853 0.000000 20 H 5.346067 3.955516 4.288604 2.519330 0.000000 21 H 3.049852 3.658828 4.855647 4.221121 2.586531 22 H 3.898593 3.806059 5.475013 4.788458 2.698352 23 H 4.218741 2.437222 4.097331 3.913225 2.723350 24 H 3.356521 2.285198 3.490240 5.327526 5.646180 25 H 6.419341 4.174394 2.372322 2.614925 4.495152 26 H 5.214395 3.550329 2.545567 3.632803 4.865042 27 H 6.534234 3.043294 2.449513 2.301473 3.414925 28 H 5.090542 4.051770 3.603477 2.586263 2.818684 29 H 3.299378 5.778727 7.858696 7.592881 5.516789 30 H 0.988659 3.118220 4.913717 5.546016 4.669418 21 22 23 24 25 21 H 0.000000 22 H 2.366451 0.000000 23 H 3.062333 1.777151 0.000000 24 H 4.437189 5.346441 4.451037 0.000000 25 H 4.923254 6.332151 5.483565 4.541147 0.000000 26 H 4.435987 6.055933 5.281110 3.181626 1.644530 27 H 4.998024 4.622582 3.105823 5.111447 4.117787 28 H 2.826842 4.613652 4.438694 4.680593 2.484734 29 H 3.748921 3.147391 4.533722 6.318157 8.508232 30 H 2.492384 3.675341 3.757496 2.702535 5.431242 26 27 28 29 30 26 H 0.000000 27 H 4.683867 0.000000 28 H 2.670926 4.419746 0.000000 29 H 7.745951 7.561923 6.573427 0.000000 30 H 4.253133 5.755844 4.186870 3.861581 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191444 1.231820 0.496939 2 6 0 2.627545 0.711873 0.395114 3 6 0 2.615666 -0.827587 0.548919 4 6 0 1.640168 -1.471589 -0.465595 5 6 0 0.250364 -0.797812 -0.449641 6 6 0 -0.637975 -1.231668 0.737659 7 8 0 1.205861 2.607834 0.278965 8 7 0 3.179236 1.071787 -0.918885 9 8 0 2.216343 -1.205962 1.865446 10 8 0 2.206892 -1.427563 -1.758098 11 8 0 0.388708 0.637585 -0.531433 12 8 0 -1.687819 -0.294491 1.035241 13 15 0 -2.884064 0.121173 0.016879 14 8 0 -4.121160 0.522534 0.708025 15 8 0 -3.053479 -1.177453 -0.950718 16 8 0 -2.220979 1.218782 -0.940140 17 1 0 0.767473 0.978249 1.476732 18 1 0 3.187569 1.155191 1.237396 19 1 0 3.614375 -1.223859 0.315570 20 1 0 1.519536 -2.527230 -0.194233 21 1 0 -0.243900 -1.059711 -1.388729 22 1 0 -1.067016 -2.212421 0.507011 23 1 0 -0.060413 -1.306869 1.658094 24 1 0 0.309262 2.953148 0.422243 25 1 0 4.195011 1.014233 -0.905757 26 1 0 2.925564 2.033716 -1.137358 27 1 0 2.909327 -0.933145 2.487015 28 1 0 2.479299 -0.490002 -1.889382 29 1 0 -3.894167 -1.617952 -0.741947 30 1 0 -1.233816 1.176207 -0.906323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8719854 0.3063521 0.2820700 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1502.9965494726 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00145354 A.U. after 10 cycles Convg = 0.5639D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001451568 RMS 0.000230650 Step number 48 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.79D+00 RLast= 6.53D-02 DXMaxT set to 8.33D-01 Eigenvalues --- -23.11679 0.00234 0.00319 0.00441 0.00591 Eigenvalues --- 0.00747 0.00914 0.01052 0.01423 0.01567 Eigenvalues --- 0.02823 0.03440 0.03637 0.04294 0.04630 Eigenvalues --- 0.04863 0.05011 0.05080 0.05523 0.05701 Eigenvalues --- 0.05725 0.05872 0.06097 0.06540 0.06806 Eigenvalues --- 0.07161 0.07205 0.07854 0.09164 0.09583 Eigenvalues --- 0.10239 0.11003 0.11513 0.12595 0.13976 Eigenvalues --- 0.14564 0.14918 0.15278 0.15993 0.16114 Eigenvalues --- 0.16167 0.16618 0.16806 0.17079 0.17645 Eigenvalues --- 0.18078 0.18305 0.19514 0.20252 0.22226 Eigenvalues --- 0.22928 0.25057 0.25554 0.26012 0.26884 Eigenvalues --- 0.28421 0.29009 0.30629 0.31898 0.34186 Eigenvalues --- 0.34407 0.34439 0.34469 0.34582 0.34735 Eigenvalues --- 0.35542 0.36149 0.37164 0.38042 0.41125 Eigenvalues --- 0.41637 0.43566 0.43997 0.44401 0.49837 Eigenvalues --- 0.51269 0.51602 0.53351 0.57828 0.74198 Eigenvalues --- 0.76414 0.93618 0.99594 1.822071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 23.116786 Eigenvector: 1 R1 0.00634 R2 -0.00577 R3 -0.05027 R4 0.00436 R5 -0.02059 R6 -0.07365 R7 0.03160 R8 -0.02598 R9 0.01023 R10 0.01776 R11 -0.02635 R12 0.10258 R13 0.03147 R14 0.09015 R15 -0.08166 R16 0.02308 R17 0.06983 R18 -0.00486 R19 0.02028 R20 0.04911 R21 -0.04215 R22 -0.08562 R23 0.01871 R24 0.02424 R25 0.51733 R26 -0.11508 R27 0.25177 R28 0.25460 R29 0.01010 R30 0.00022 A1 0.03050 A2 0.01293 A3 0.00096 A4 -0.08003 A5 0.02284 A6 0.01132 A7 -0.00715 A8 0.01424 A9 -0.03210 A10 0.01323 A11 -0.01873 A12 0.02836 A13 -0.04496 A14 0.00320 A15 0.01914 A16 0.00182 A17 -0.02783 A18 0.04716 A19 -0.00849 A20 -0.06778 A21 -0.04150 A22 0.03241 A23 -0.01695 A24 0.10640 A25 -0.14940 A26 0.05597 A27 0.02434 A28 0.09556 A29 0.03755 A30 -0.05770 A31 0.05368 A32 -0.03993 A33 -0.07624 A34 -0.04786 A35 0.07815 A36 0.03473 A37 0.01347 A38 0.07888 A39 0.07820 A40 0.00127 A41 -0.01374 A42 0.10228 A43 -0.05091 A44 -0.19797 A45 0.02860 A46 -0.01577 A47 -0.11353 A48 -0.09965 A49 -0.01040 A50 0.22078 A51 0.01800 A52 -0.04005 D1 0.00859 D2 0.02882 D3 0.05188 D4 -0.06272 D5 -0.04250 D6 -0.01943 D7 -0.03998 D8 -0.01975 D9 0.00332 D10 0.03856 D11 0.05080 D12 0.07484 D13 -0.00541 D14 -0.00761 D15 -0.02162 D16 0.03440 D17 0.06003 D18 -0.01431 D19 0.01353 D20 0.03916 D21 -0.03518 D22 -0.01824 D23 0.00739 D24 -0.06695 D25 0.05332 D26 -0.04322 D27 0.06110 D28 -0.03545 D29 0.06612 D30 -0.03042 D31 -0.00777 D32 -0.02133 D33 0.04550 D34 -0.03102 D35 -0.04458 D36 0.02225 D37 0.01023 D38 -0.00333 D39 0.06350 D40 -0.03840 D41 0.01431 D42 0.02027 D43 -0.03485 D44 0.02193 D45 -0.00598 D46 0.03545 D47 0.09223 D48 0.06432 D49 -0.10276 D50 -0.04598 D51 -0.07389 D52 -0.19324 D53 -0.22953 D54 -0.16714 D55 0.07423 D56 0.02013 D57 -0.00874 D58 0.04046 D59 -0.01364 D60 -0.04251 D61 0.03362 D62 -0.02047 D63 -0.04934 D64 0.01336 D65 -0.06604 D66 -0.00901 D67 -0.05822 D68 -0.00897 D69 -0.06882 D70 -0.08940 D71 0.02823 D72 -0.16701 D73 -0.04827 D74 -0.01249 D75 -0.09998 D76 0.08200 D77 0.02337 D78 0.06078 DIIS coeff's: 1.43479 0.14255 -0.96630 0.19397 0.28825 DIIS coeff's: -0.01468 -0.14600 -0.02629 0.02892 0.01629 DIIS coeff's: 0.06169 0.00978 0.00099 -0.02398 Cosine: 0.957 > 0.500 Length: 1.053 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00605345 RMS(Int)= 0.00004503 Iteration 2 RMS(Cart)= 0.00004609 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89264 -0.00013 0.00025 -0.00039 -0.00013 2.89251 R2 2.63285 -0.00024 -0.00052 -0.00002 -0.00053 2.63232 R3 2.70901 0.00039 0.00176 0.00025 0.00201 2.71102 R4 2.07358 -0.00001 -0.00015 0.00004 -0.00011 2.07347 R5 2.92373 0.00004 0.00117 -0.00034 0.00084 2.92457 R6 2.77764 0.00015 -0.00152 -0.00011 -0.00163 2.77601 R7 2.08693 -0.00009 0.00051 0.00004 0.00055 2.08748 R8 2.92485 0.00001 0.00026 -0.00034 -0.00008 2.92477 R9 2.69634 0.00003 -0.00121 -0.00001 -0.00121 2.69512 R10 2.07776 -0.00005 0.00018 0.00008 0.00025 2.07801 R11 2.91887 0.00009 -0.00088 0.00034 -0.00055 2.91831 R12 2.66825 -0.00021 -0.00004 0.00045 0.00042 2.66867 R13 2.07231 -0.00009 -0.00005 -0.00006 -0.00011 2.07220 R14 2.91965 -0.00037 0.00179 -0.00072 0.00107 2.92071 R15 2.72946 0.00036 -0.00136 0.00043 -0.00095 2.72851 R16 2.06558 -0.00000 0.00006 -0.00002 0.00004 2.06562 R17 2.71820 -0.00038 0.00101 0.00007 0.00108 2.71928 R18 2.06936 0.00010 -0.00038 0.00009 -0.00029 2.06907 R19 2.05836 -0.00016 -0.00023 -0.00012 -0.00035 2.05801 R20 1.83572 -0.00015 0.00018 -0.00006 0.00012 1.83584 R21 1.92278 0.00012 -0.00010 0.00007 -0.00003 1.92274 R22 1.92473 0.00023 -0.00020 0.00007 -0.00014 1.92459 R23 1.83314 -0.00003 0.00006 0.00007 0.00013 1.83326 R24 1.86161 -0.00021 0.00006 -0.00039 -0.00032 1.86129 R25 3.07093 -0.00145 -0.00029 -0.00041 -0.00070 3.07023 R26 2.78321 0.00017 0.00014 -0.00008 0.00006 2.78327 R27 3.07705 0.00039 -0.00113 0.00057 -0.00056 3.07649 R28 3.02375 -0.00123 0.00120 -0.00052 0.00068 3.02443 R29 1.83642 -0.00029 -0.00021 -0.00018 -0.00039 1.83603 R30 1.86830 0.00028 0.00097 -0.00023 0.00074 1.86904 A1 1.89163 -0.00010 0.00079 -0.00014 0.00064 1.89227 A2 1.91434 -0.00011 -0.00010 -0.00002 -0.00010 1.91424 A3 1.92133 0.00004 -0.00000 0.00026 0.00026 1.92159 A4 1.87859 0.00024 -0.00042 0.00031 -0.00011 1.87848 A5 1.95188 -0.00005 0.00014 0.00002 0.00016 1.95204 A6 1.90540 -0.00001 -0.00042 -0.00042 -0.00085 1.90456 A7 1.90093 0.00012 -0.00070 0.00080 0.00012 1.90104 A8 1.90544 -0.00009 0.00047 -0.00040 0.00007 1.90550 A9 1.86363 0.00006 0.00003 -0.00034 -0.00033 1.86331 A10 1.91282 -0.00007 0.00095 -0.00057 0.00038 1.91320 A11 1.90445 -0.00002 -0.00118 -0.00004 -0.00123 1.90322 A12 1.97489 0.00001 0.00037 0.00058 0.00096 1.97585 A13 1.93231 0.00013 -0.00013 -0.00017 -0.00029 1.93202 A14 1.93664 -0.00001 0.00031 0.00036 0.00067 1.93731 A15 1.90767 -0.00007 -0.00012 -0.00062 -0.00074 1.90694 A16 1.89449 -0.00004 0.00012 -0.00003 0.00009 1.89458 A17 1.85815 0.00008 -0.00051 0.00055 0.00004 1.85819 A18 1.93313 -0.00009 0.00030 -0.00009 0.00021 1.93334 A19 1.95933 0.00005 0.00029 -0.00010 0.00019 1.95952 A20 1.91141 0.00021 -0.00004 -0.00007 -0.00011 1.91130 A21 1.88354 0.00006 0.00023 0.00026 0.00049 1.88403 A22 1.93585 -0.00010 -0.00071 0.00024 -0.00047 1.93538 A23 1.89482 0.00003 0.00121 -0.00054 0.00066 1.89548 A24 1.87620 -0.00027 -0.00100 0.00023 -0.00077 1.87543 A25 1.98536 0.00058 0.00090 0.00091 0.00182 1.98718 A26 1.92489 -0.00024 -0.00130 -0.00035 -0.00166 1.92323 A27 1.86866 -0.00015 -0.00011 -0.00046 -0.00056 1.86810 A28 1.95806 -0.00025 0.00029 0.00058 0.00087 1.95893 A29 1.91022 -0.00015 -0.00126 0.00004 -0.00122 1.90900 A30 1.80573 0.00017 0.00150 -0.00095 0.00055 1.80628 A31 1.97760 -0.00032 -0.00027 0.00030 0.00004 1.97764 A32 1.89116 0.00021 0.00114 -0.00033 0.00083 1.89199 A33 1.94324 0.00034 0.00033 0.00024 0.00056 1.94380 A34 1.91893 0.00011 -0.00133 0.00062 -0.00069 1.91824 A35 1.83089 -0.00013 -0.00053 -0.00044 -0.00097 1.82991 A36 1.90065 -0.00022 0.00059 -0.00041 0.00018 1.90082 A37 1.89489 0.00006 -0.00054 0.00019 -0.00035 1.89454 A38 1.92764 -0.00015 0.00073 -0.00026 0.00047 1.92811 A39 1.90660 -0.00018 0.00109 -0.00027 0.00082 1.90743 A40 1.88055 -0.00002 0.00094 0.00010 0.00104 1.88159 A41 1.89305 0.00004 0.00046 -0.00009 0.00037 1.89342 A42 1.83657 0.00001 0.00101 0.00035 0.00137 1.83794 A43 2.00971 0.00007 -0.00053 -0.00006 -0.00060 2.00911 A44 2.18251 -0.00019 0.00153 -0.00033 0.00120 2.18371 A45 1.97571 0.00004 0.00007 0.00105 0.00112 1.97683 A46 1.81829 -0.00018 -0.00059 -0.00017 -0.00077 1.81753 A47 1.81853 0.00024 0.00051 -0.00062 -0.00011 1.81842 A48 1.99194 0.00013 0.00025 -0.00051 -0.00026 1.99168 A49 2.02842 -0.00003 -0.00039 -0.00094 -0.00133 2.02709 A50 1.80779 -0.00023 0.00016 0.00125 0.00141 1.80920 A51 1.90060 0.00002 0.00018 -0.00027 -0.00008 1.90052 A52 1.94312 0.00048 -0.00051 -0.00085 -0.00136 1.94176 D1 -3.08161 0.00004 0.00085 0.00058 0.00143 -3.08018 D2 -0.99354 -0.00003 0.00186 0.00013 0.00199 -0.99155 D3 1.14725 -0.00003 0.00260 0.00040 0.00299 1.15024 D4 -1.03514 0.00020 0.00075 0.00086 0.00160 -1.03354 D5 1.05293 0.00013 0.00176 0.00041 0.00217 1.05510 D6 -3.08946 0.00013 0.00250 0.00067 0.00317 -3.08630 D7 1.06176 0.00014 0.00016 0.00049 0.00065 1.06240 D8 -3.13336 0.00007 0.00117 0.00004 0.00122 -3.13214 D9 -0.99257 0.00007 0.00191 0.00030 0.00221 -0.99036 D10 -3.05318 -0.00008 -0.00879 -0.00253 -0.01132 -3.06450 D11 1.16073 -0.00002 -0.00888 -0.00260 -0.01148 1.14925 D12 -0.93204 -0.00012 -0.00817 -0.00230 -0.01046 -0.94251 D13 1.09938 0.00008 0.00201 -0.00058 0.00143 1.10082 D14 -3.12918 0.00003 0.00266 -0.00058 0.00208 -3.12710 D15 -1.00718 0.00011 0.00233 -0.00062 0.00171 -1.00547 D16 0.94119 -0.00013 -0.00102 -0.00035 -0.00136 0.93983 D17 -1.16363 -0.00016 -0.00129 -0.00044 -0.00173 -1.16536 D18 2.98265 0.00001 -0.00179 -0.00014 -0.00193 2.98073 D19 -1.14229 -0.00004 -0.00172 -0.00001 -0.00174 -1.14402 D20 3.03608 -0.00008 -0.00200 -0.00010 -0.00210 3.03398 D21 0.89917 0.00009 -0.00249 0.00019 -0.00230 0.89687 D22 2.96952 -0.00000 -0.00204 -0.00033 -0.00236 2.96716 D23 0.86470 -0.00004 -0.00231 -0.00042 -0.00273 0.86197 D24 -1.27221 0.00013 -0.00281 -0.00013 -0.00293 -1.27514 D25 2.82208 -0.00011 0.01115 0.00257 0.01372 2.83580 D26 0.75668 0.00011 0.00891 0.00276 0.01166 0.76834 D27 -1.38040 -0.00007 0.01115 0.00297 0.01412 -1.36627 D28 2.83739 0.00015 0.00890 0.00316 0.01207 2.84946 D29 0.74939 -0.00013 0.01057 0.00290 0.01348 0.76287 D30 -1.31601 0.00009 0.00832 0.00310 0.01142 -1.30459 D31 -0.86712 0.00002 -0.00110 -0.00038 -0.00148 -0.86861 D32 1.29125 0.00008 -0.00183 -0.00020 -0.00203 1.28921 D33 -2.95451 -0.00009 -0.00292 0.00019 -0.00273 -2.95725 D34 1.26259 0.00007 -0.00072 -0.00005 -0.00077 1.26181 D35 -2.86223 0.00013 -0.00146 0.00013 -0.00132 -2.86355 D36 -0.82480 -0.00004 -0.00254 0.00051 -0.00203 -0.82683 D37 -2.93885 -0.00002 -0.00058 0.00012 -0.00046 -2.93931 D38 -0.78048 0.00004 -0.00132 0.00031 -0.00101 -0.78150 D39 1.25694 -0.00013 -0.00240 0.00069 -0.00172 1.25523 D40 -1.18303 0.00023 0.01261 0.01000 0.02262 -1.16041 D41 2.97309 0.00010 0.01250 0.01000 0.02249 2.99558 D42 0.93903 0.00008 0.01287 0.00940 0.02228 0.96131 D43 -1.36020 0.00014 0.00284 -0.00016 0.00268 -1.35752 D44 0.85733 0.00007 0.00286 0.00105 0.00392 0.86125 D45 2.81046 0.00008 0.00394 -0.00046 0.00347 2.81394 D46 2.77833 -0.00009 0.00320 -0.00018 0.00302 2.78136 D47 -1.28732 -0.00016 0.00322 0.00104 0.00426 -1.28306 D48 0.66581 -0.00016 0.00430 -0.00048 0.00382 0.66963 D49 0.72060 0.00027 0.00410 -0.00026 0.00383 0.72443 D50 2.93813 0.00020 0.00412 0.00095 0.00507 2.94320 D51 -1.39193 0.00021 0.00520 -0.00056 0.00463 -1.38730 D52 -0.89248 0.00035 -0.00258 0.00181 -0.00077 -0.89324 D53 1.27963 0.00049 -0.00273 0.00180 -0.00092 1.27871 D54 -2.93453 0.00031 -0.00228 0.00142 -0.00086 -2.93539 D55 2.77153 -0.00004 -0.00441 0.00215 -0.00226 2.76926 D56 -1.37716 0.00004 -0.00542 0.00291 -0.00252 -1.37968 D57 0.71263 0.00010 -0.00377 0.00234 -0.00143 0.71120 D58 0.57139 0.00001 -0.00362 0.00139 -0.00222 0.56917 D59 2.70589 0.00009 -0.00463 0.00215 -0.00248 2.70340 D60 -1.48751 0.00016 -0.00297 0.00158 -0.00139 -1.48890 D61 -1.42254 0.00004 -0.00485 0.00219 -0.00265 -1.42519 D62 0.71196 0.00012 -0.00586 0.00295 -0.00291 0.70905 D63 2.80175 0.00019 -0.00421 0.00238 -0.00182 2.79993 D64 -0.99408 -0.00019 -0.00298 -0.00056 -0.00354 -0.99762 D65 1.23854 0.00020 -0.00260 0.00083 -0.00177 1.23677 D66 -2.98756 0.00000 -0.00307 0.00061 -0.00247 -2.99002 D67 1.07546 0.00029 0.00168 -0.00088 0.00080 1.07626 D68 -1.04352 0.00017 0.00132 -0.00111 0.00021 -1.04330 D69 -3.08460 0.00044 0.00157 -0.00070 0.00087 -3.08373 D70 2.64468 0.00002 -0.00253 -0.00305 -0.00558 2.63910 D71 0.47097 -0.00004 -0.00246 -0.00293 -0.00540 0.46557 D72 -1.41891 0.00019 -0.00261 -0.00401 -0.00662 -1.42553 D73 1.91196 0.00028 0.01076 0.00733 0.01809 1.93004 D74 -0.25130 0.00027 0.01094 0.00645 0.01739 -0.23392 D75 -2.47341 0.00039 0.01116 0.00703 0.01819 -2.45522 D76 0.32191 -0.00016 0.00625 0.00677 0.01303 0.33494 D77 2.50840 0.00006 0.00650 0.00703 0.01352 2.52191 D78 -1.57572 0.00003 0.00668 0.00673 0.01341 -1.56231 Item Value Threshold Converged? Maximum Force 0.001452 0.002500 YES RMS Force 0.000231 0.001667 YES Maximum Displacement 0.029066 0.010000 NO RMS Displacement 0.006055 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530649 0.000000 3 C 2.504859 1.547613 0.000000 4 C 2.903867 2.546297 1.547721 0.000000 5 C 2.429221 2.940730 2.567503 1.544305 0.000000 6 C 3.077801 3.815752 3.284506 2.589291 1.545576 7 O 1.392963 2.372889 3.723722 4.168374 3.611056 8 N 2.445011 1.468999 2.465701 3.008190 3.509038 9 O 2.979405 2.451753 1.426197 2.415373 3.063764 10 O 3.628563 3.063127 2.418601 1.412197 2.436061 11 O 1.434611 2.424838 2.876098 2.451320 1.443865 12 O 3.301286 4.475854 4.363310 3.837154 2.493921 13 P 4.249193 5.555297 5.606793 4.822997 3.301768 14 O 5.364916 6.759798 6.873947 6.211074 4.713596 15 O 5.084758 6.131936 5.871892 4.726372 3.359932 16 O 3.700458 5.055588 5.462667 4.737206 3.235291 17 H 1.097233 2.168198 2.746336 3.245395 2.669242 18 H 2.130318 1.104646 2.175120 3.491667 3.909496 19 H 3.454508 2.174161 1.099636 2.137631 3.476143 20 H 3.837025 3.474333 2.154946 1.096558 2.160496 21 H 3.297379 3.818382 3.462086 2.137449 1.093077 22 H 4.118842 4.714561 3.936678 2.974236 2.157799 23 H 3.060490 3.591764 2.937432 2.728142 2.191259 24 H 1.935228 3.225122 4.430701 4.700563 3.846252 25 H 3.323400 2.058820 2.822382 3.584289 4.361997 26 H 2.518598 2.045372 3.337484 3.800186 3.967101 27 H 3.392918 2.666465 1.962784 3.259867 3.958139 28 H 3.208832 2.585211 2.466826 1.923219 2.671294 29 H 5.958238 7.019191 6.688293 5.548115 4.236989 30 H 2.802874 4.103495 4.580788 3.936674 2.516884 6 7 8 9 10 6 C 0.000000 7 O 4.283130 0.000000 8 N 4.758125 2.771831 0.000000 9 O 3.068955 4.254469 3.723344 0.000000 10 O 3.791305 4.625742 2.809796 3.630090 0.000000 11 O 2.482479 2.282292 2.851791 3.534196 3.007598 12 O 1.438983 4.164784 5.420204 4.094064 4.925718 13 P 2.720311 4.789631 6.210179 5.585119 5.611600 14 O 3.900549 5.736878 7.503359 6.670936 7.068242 15 O 2.946166 5.820870 6.623955 5.972921 5.326053 16 O 3.370004 3.886714 5.407142 5.785223 5.230233 17 H 2.719217 2.069212 3.399911 2.652703 4.278338 18 H 4.534589 2.639117 2.158039 2.627854 4.074461 19 H 4.274272 4.525903 2.641307 2.087015 2.514912 20 H 2.687826 5.166535 4.029334 2.545307 2.031185 21 H 2.169035 4.282600 4.064925 4.080802 2.505672 22 H 1.094905 5.333285 5.557893 3.693674 4.062469 23 H 1.089049 4.339794 4.776022 2.289247 4.104355 24 H 4.299211 0.971484 3.680895 4.802179 5.238779 25 H 5.574168 3.594377 1.017472 4.059285 3.252390 26 H 5.193692 2.303238 1.018449 4.474824 3.594246 27 H 3.959778 4.493494 3.954007 0.970121 4.334036 28 H 4.144765 3.985320 1.968397 3.832277 0.984950 29 H 3.604997 6.695444 7.570430 6.663969 6.190136 30 H 2.979455 3.064266 4.418671 5.029504 4.400345 11 12 13 14 15 11 O 0.000000 12 O 2.764122 0.000000 13 P 3.359170 1.624697 0.000000 14 O 4.682214 2.588276 1.472844 0.000000 15 O 3.907687 2.565550 1.628007 2.603648 0.000000 16 O 2.708653 2.544755 1.600458 2.609220 2.538201 17 H 2.072045 2.796326 4.019734 4.967610 5.006140 18 H 3.352045 5.086436 6.275562 7.353766 7.006812 19 H 3.818442 5.431143 6.643964 7.941586 6.785294 20 H 3.376675 4.101107 5.147816 6.479874 4.829284 21 H 2.004000 2.924575 3.219456 4.686515 2.842398 22 H 3.364869 2.083848 2.998557 4.102772 2.672506 23 H 2.964371 2.014889 3.564279 4.553393 3.971213 24 H 2.500331 3.856776 4.277635 5.058418 5.484894 25 H 3.842723 6.329575 7.194582 8.488219 7.566501 26 H 2.969552 5.613936 6.235377 7.452554 6.796695 27 H 4.225325 4.851516 6.374263 7.384831 6.878100 28 H 2.731031 5.094319 5.725245 7.166313 5.649879 29 H 4.841981 3.133416 2.149107 2.592611 0.971586 30 H 1.753874 2.478859 2.165030 3.373951 2.969731 16 17 18 19 20 16 O 0.000000 17 H 3.844743 0.000000 18 H 5.828873 2.437474 0.000000 19 H 6.454012 3.782830 2.587056 0.000000 20 H 5.355438 3.957347 4.288613 2.519049 0.000000 21 H 3.062931 3.657598 4.856654 4.221241 2.584412 22 H 3.904408 3.804182 5.474021 4.791520 2.704863 23 H 4.221050 2.436937 4.095213 3.915061 2.728852 24 H 3.338718 2.288250 3.494763 5.327164 5.643804 25 H 6.423911 4.175361 2.376686 2.604681 4.485695 26 H 5.228165 3.553213 2.542066 3.631199 4.870812 27 H 6.523165 3.029466 2.435220 2.308890 3.422322 28 H 5.095663 4.049276 3.604400 2.588321 2.818983 29 H 3.295489 5.777743 7.858796 7.598454 5.526545 30 H 0.989052 3.116245 4.914740 5.549476 4.674815 21 22 23 24 25 21 H 0.000000 22 H 2.365707 0.000000 23 H 3.062029 1.776988 0.000000 24 H 4.430905 5.342123 4.451818 0.000000 25 H 4.921959 6.329740 5.480855 4.544915 0.000000 26 H 4.451540 6.067021 5.288211 3.182360 1.645080 27 H 4.993469 4.620598 3.099592 5.100658 4.109605 28 H 2.828056 4.617383 4.440776 4.670012 2.478221 29 H 3.747343 3.157301 4.542923 6.304898 8.505391 30 H 2.499587 3.678489 3.760820 2.689557 5.435256 26 27 28 29 30 26 H 0.000000 27 H 4.672652 0.000000 28 H 2.676396 4.420544 0.000000 29 H 7.754843 7.563407 6.572299 0.000000 30 H 4.267119 5.746898 4.187813 3.854560 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189308 1.230512 0.496881 2 6 0 2.626300 0.712673 0.397978 3 6 0 2.616244 -0.827506 0.549157 4 6 0 1.642816 -1.470614 -0.467843 5 6 0 0.251766 -0.800107 -0.451125 6 6 0 -0.637545 -1.234923 0.735832 7 8 0 1.201345 2.606370 0.279587 8 7 0 3.181006 1.075982 -0.912849 9 8 0 2.216477 -1.209410 1.863833 10 8 0 2.210224 -1.420963 -1.760082 11 8 0 0.389117 0.634812 -0.534111 12 8 0 -1.687479 -0.297205 1.034157 13 15 0 -2.884233 0.120394 0.017776 14 8 0 -4.123438 0.514968 0.709114 15 8 0 -3.048946 -1.174052 -0.955717 16 8 0 -2.224012 1.226240 -0.932318 17 1 0 0.763092 0.975424 1.475241 18 1 0 3.182949 1.154288 1.243768 19 1 0 3.616004 -1.221413 0.315669 20 1 0 1.524891 -2.527599 -0.200792 21 1 0 -0.242082 -1.063750 -1.389967 22 1 0 -1.067559 -2.214970 0.504723 23 1 0 -0.061130 -1.310705 1.656718 24 1 0 0.301446 2.947912 0.411163 25 1 0 4.196091 1.007323 -0.901128 26 1 0 2.936579 2.041485 -1.125680 27 1 0 2.898709 -0.918875 2.489360 28 1 0 2.480144 -0.482623 -1.889646 29 1 0 -3.895843 -1.608511 -0.760808 30 1 0 -1.236484 1.177935 -0.906284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8723952 0.3063122 0.2820372 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1502.9825806777 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00147415 A.U. after 9 cycles Convg = 0.9069D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001591130 RMS 0.000264066 Step number 49 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 6.95D-02 DXMaxT set to 8.33D-01 Eigenvalues --- -23.25557 0.00224 0.00270 0.00407 0.00596 Eigenvalues --- 0.00718 0.00876 0.01058 0.01426 0.01555 Eigenvalues --- 0.02767 0.03431 0.03655 0.04290 0.04553 Eigenvalues --- 0.04816 0.04902 0.05123 0.05516 0.05704 Eigenvalues --- 0.05766 0.05957 0.06144 0.06481 0.06665 Eigenvalues --- 0.07079 0.07198 0.07732 0.09166 0.09518 Eigenvalues --- 0.10144 0.11053 0.11513 0.12491 0.13977 Eigenvalues --- 0.14568 0.14927 0.15290 0.15994 0.16115 Eigenvalues --- 0.16171 0.16626 0.16760 0.17076 0.17686 Eigenvalues --- 0.18122 0.18398 0.19608 0.20051 0.21910 Eigenvalues --- 0.22966 0.24647 0.25628 0.25922 0.26833 Eigenvalues --- 0.28462 0.28972 0.30794 0.31883 0.34284 Eigenvalues --- 0.34409 0.34432 0.34506 0.34598 0.34703 Eigenvalues --- 0.35005 0.36425 0.37111 0.38169 0.40964 Eigenvalues --- 0.41700 0.43958 0.44146 0.44517 0.49946 Eigenvalues --- 0.51260 0.51602 0.53166 0.58108 0.73643 Eigenvalues --- 0.76413 0.92159 0.99583 1.962211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 23.255572 Eigenvector: 1 R1 0.00592 R2 -0.00653 R3 -0.04839 R4 0.00420 R5 -0.02023 R6 -0.07416 R7 0.03158 R8 -0.02594 R9 0.00988 R10 0.01773 R11 -0.02650 R12 0.10266 R13 0.03138 R14 0.09036 R15 -0.08154 R16 0.02319 R17 0.07032 R18 -0.00478 R19 0.01984 R20 0.04904 R21 -0.04214 R22 -0.08556 R23 0.01870 R24 0.02372 R25 0.51712 R26 -0.11509 R27 0.25408 R28 0.25229 R29 0.00896 R30 0.00199 A1 0.03067 A2 0.01257 A3 0.00118 A4 -0.07997 A5 0.02273 A6 0.01128 A7 -0.00701 A8 0.01402 A9 -0.03208 A10 0.01329 A11 -0.01897 A12 0.02857 A13 -0.04485 A14 0.00315 A15 0.01903 A16 0.00183 A17 -0.02787 A18 0.04721 A19 -0.00819 A20 -0.06754 A21 -0.04167 A22 0.03218 A23 -0.01691 A24 0.10626 A25 -0.14863 A26 0.05553 A27 0.02394 A28 0.09553 A29 0.03722 A30 -0.05748 A31 0.05395 A32 -0.03950 A33 -0.07601 A34 -0.04826 A35 0.07798 A36 0.03445 A37 0.01368 A38 0.07893 A39 0.07811 A40 0.00105 A41 -0.01363 A42 0.10326 A43 -0.05095 A44 -0.19909 A45 0.02873 A46 -0.01623 A47 -0.11317 A48 -0.09982 A49 -0.01060 A50 0.22126 A51 0.01811 A52 -0.03929 D1 0.00886 D2 0.02911 D3 0.05230 D4 -0.06248 D5 -0.04222 D6 -0.01904 D7 -0.03988 D8 -0.01963 D9 0.00356 D10 0.03838 D11 0.05097 D12 0.07506 D13 -0.00503 D14 -0.00719 D15 -0.02124 D16 0.03430 D17 0.05992 D18 -0.01439 D19 0.01357 D20 0.03919 D21 -0.03512 D22 -0.01831 D23 0.00731 D24 -0.06700 D25 0.05349 D26 -0.04316 D27 0.06136 D28 -0.03530 D29 0.06627 D30 -0.03038 D31 -0.00776 D32 -0.02122 D33 0.04548 D34 -0.03102 D35 -0.04447 D36 0.02223 D37 0.01028 D38 -0.00318 D39 0.06352 D40 -0.03791 D41 0.01470 D42 0.02066 D43 -0.03470 D44 0.02246 D45 -0.00569 D46 0.03523 D47 0.09238 D48 0.06423 D49 -0.10269 D50 -0.04554 D51 -0.07368 D52 -0.19359 D53 -0.22944 D54 -0.16736 D55 0.07461 D56 0.02049 D57 -0.00852 D58 0.04078 D59 -0.01334 D60 -0.04235 D61 0.03393 D62 -0.02019 D63 -0.04920 D64 0.01285 D65 -0.06583 D66 -0.00905 D67 -0.05752 D68 -0.00869 D69 -0.06784 D70 -0.08996 D71 0.02818 D72 -0.16757 D73 -0.04790 D74 -0.01191 D75 -0.09931 D76 0.08184 D77 0.02371 D78 0.06094 DIIS coeff's: 1.96899 -0.72320 -0.64723 0.16016 0.40459 DIIS coeff's: -0.24736 0.05865 0.06787 -0.00413 -0.05510 DIIS coeff's: 0.01177 0.01256 0.00440 0.00246 -0.01442 Cosine: 0.961 > 0.500 Length: 1.416 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00513351 RMS(Int)= 0.00005398 Iteration 2 RMS(Cart)= 0.00006019 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89251 -0.00001 -0.00016 0.00004 -0.00013 2.89238 R2 2.63232 -0.00017 -0.00078 -0.00024 -0.00102 2.63130 R3 2.71102 -0.00006 0.00227 -0.00093 0.00134 2.71236 R4 2.07347 0.00003 -0.00004 0.00006 0.00001 2.07348 R5 2.92457 -0.00002 0.00084 -0.00045 0.00039 2.92496 R6 2.77601 0.00035 -0.00121 0.00022 -0.00098 2.77502 R7 2.08748 -0.00012 0.00034 0.00019 0.00053 2.08801 R8 2.92477 -0.00002 -0.00057 0.00009 -0.00048 2.92429 R9 2.69512 0.00020 -0.00071 0.00014 -0.00057 2.69455 R10 2.07801 -0.00005 0.00011 0.00014 0.00025 2.07826 R11 2.91831 0.00012 -0.00046 0.00029 -0.00017 2.91814 R12 2.66867 -0.00041 0.00010 -0.00016 -0.00006 2.66860 R13 2.07220 -0.00005 -0.00003 0.00003 -0.00000 2.07219 R14 2.92071 -0.00071 -0.00074 -0.00026 -0.00099 2.91972 R15 2.72851 0.00051 -0.00009 0.00044 0.00035 2.72886 R16 2.06562 0.00001 0.00028 -0.00010 0.00019 2.06580 R17 2.71928 -0.00079 0.00118 -0.00047 0.00070 2.71999 R18 2.06907 0.00015 -0.00038 0.00027 -0.00011 2.06896 R19 2.05801 -0.00006 -0.00006 0.00002 -0.00004 2.05796 R20 1.83584 -0.00016 -0.00005 -0.00001 -0.00005 1.83578 R21 1.92274 0.00014 -0.00004 0.00012 0.00008 1.92282 R22 1.92459 0.00024 -0.00006 0.00001 -0.00005 1.92454 R23 1.83326 -0.00003 0.00012 0.00008 0.00019 1.83346 R24 1.86129 -0.00014 -0.00072 0.00015 -0.00058 1.86071 R25 3.07023 -0.00159 0.00013 -0.00057 -0.00043 3.06980 R26 2.78327 0.00013 0.00008 -0.00002 0.00006 2.78333 R27 3.07649 0.00062 0.00097 0.00031 0.00128 3.07777 R28 3.02443 -0.00122 -0.00072 -0.00058 -0.00130 3.02312 R29 1.83603 -0.00010 -0.00046 0.00005 -0.00040 1.83563 R30 1.86904 -0.00006 0.00096 -0.00033 0.00064 1.86967 A1 1.89227 -0.00016 0.00024 -0.00036 -0.00011 1.89216 A2 1.91424 -0.00001 -0.00042 0.00055 0.00012 1.91436 A3 1.92159 -0.00002 0.00059 -0.00004 0.00054 1.92213 A4 1.87848 0.00022 0.00008 0.00010 0.00019 1.87867 A5 1.95204 -0.00003 0.00032 -0.00029 0.00002 1.95207 A6 1.90456 -0.00001 -0.00082 0.00005 -0.00076 1.90379 A7 1.90104 0.00009 0.00098 0.00004 0.00101 1.90205 A8 1.90550 -0.00004 -0.00010 0.00040 0.00031 1.90581 A9 1.86331 0.00005 -0.00074 0.00021 -0.00052 1.86279 A10 1.91320 -0.00007 0.00019 -0.00024 -0.00005 1.91314 A11 1.90322 0.00002 -0.00145 0.00048 -0.00097 1.90226 A12 1.97585 -0.00005 0.00112 -0.00086 0.00026 1.97611 A13 1.93202 0.00019 0.00027 0.00020 0.00047 1.93249 A14 1.93731 -0.00001 0.00097 -0.00020 0.00076 1.93807 A15 1.90694 -0.00006 -0.00119 0.00036 -0.00083 1.90611 A16 1.89458 -0.00011 -0.00036 -0.00039 -0.00075 1.89383 A17 1.85819 0.00009 0.00051 0.00001 0.00052 1.85871 A18 1.93334 -0.00010 -0.00022 0.00003 -0.00019 1.93315 A19 1.95952 -0.00007 0.00014 -0.00015 -0.00002 1.95950 A20 1.91130 0.00026 0.00027 -0.00003 0.00024 1.91154 A21 1.88403 0.00009 0.00053 0.00009 0.00062 1.88464 A22 1.93538 -0.00012 -0.00056 -0.00012 -0.00068 1.93470 A23 1.89548 0.00008 0.00019 0.00021 0.00040 1.89588 A24 1.87543 -0.00026 -0.00057 0.00002 -0.00054 1.87489 A25 1.98718 0.00050 0.00186 -0.00018 0.00169 1.98887 A26 1.92323 -0.00010 -0.00112 0.00004 -0.00109 1.92214 A27 1.86810 -0.00012 -0.00075 0.00038 -0.00036 1.86773 A28 1.95893 -0.00035 -0.00011 -0.00002 -0.00014 1.95879 A29 1.90900 -0.00008 -0.00030 -0.00003 -0.00033 1.90867 A30 1.80628 0.00013 0.00023 -0.00017 0.00006 1.80634 A31 1.97764 -0.00095 -0.00116 -0.00040 -0.00156 1.97608 A32 1.89199 0.00021 0.00140 -0.00063 0.00077 1.89276 A33 1.94380 0.00049 0.00008 0.00083 0.00091 1.94472 A34 1.91824 0.00040 0.00057 -0.00077 -0.00019 1.91805 A35 1.82991 0.00010 -0.00057 0.00090 0.00032 1.83023 A36 1.90082 -0.00024 -0.00038 0.00012 -0.00025 1.90057 A37 1.89454 0.00008 0.00059 -0.00031 0.00028 1.89482 A38 1.92811 -0.00018 0.00057 -0.00050 0.00007 1.92818 A39 1.90743 -0.00018 0.00088 -0.00031 0.00057 1.90800 A40 1.88159 -0.00002 0.00032 0.00005 0.00037 1.88196 A41 1.89342 -0.00002 0.00017 -0.00020 -0.00002 1.89340 A42 1.83794 -0.00028 0.00126 -0.00096 0.00030 1.83824 A43 2.00911 -0.00000 -0.00055 -0.00029 -0.00085 2.00826 A44 2.18371 -0.00070 -0.00171 -0.00008 -0.00179 2.18192 A45 1.97683 0.00018 0.00083 0.00085 0.00167 1.97850 A46 1.81753 -0.00019 -0.00025 -0.00125 -0.00151 1.81602 A47 1.81842 -0.00009 -0.00029 -0.00031 -0.00060 1.81783 A48 1.99168 0.00012 -0.00088 -0.00040 -0.00128 1.99039 A49 2.02709 0.00006 0.00004 -0.00066 -0.00062 2.02647 A50 1.80920 -0.00014 0.00055 0.00176 0.00231 1.81151 A51 1.90052 0.00003 -0.00015 -0.00069 -0.00084 1.89968 A52 1.94176 0.00049 0.00013 0.00071 0.00084 1.94259 D1 -3.08018 -0.00000 0.00233 -0.00000 0.00233 -3.07785 D2 -0.99155 -0.00005 0.00308 -0.00003 0.00305 -0.98850 D3 1.15024 -0.00010 0.00393 -0.00070 0.00323 1.15347 D4 -1.03354 0.00017 0.00233 0.00023 0.00257 -1.03097 D5 1.05510 0.00012 0.00308 0.00020 0.00328 1.05838 D6 -3.08630 0.00007 0.00393 -0.00047 0.00346 -3.08283 D7 1.06240 0.00015 0.00142 0.00062 0.00204 1.06444 D8 -3.13214 0.00009 0.00217 0.00059 0.00276 -3.12939 D9 -0.99036 0.00005 0.00302 -0.00008 0.00294 -0.98742 D10 -3.06450 0.00004 -0.00113 -0.00200 -0.00313 -3.06764 D11 1.14925 0.00002 -0.00081 -0.00252 -0.00332 1.14593 D12 -0.94251 -0.00010 -0.00004 -0.00248 -0.00252 -0.94503 D13 1.10082 0.00002 0.00077 -0.00013 0.00064 1.10145 D14 -3.12710 -0.00005 0.00088 -0.00019 0.00068 -3.12643 D15 -1.00547 0.00004 0.00083 -0.00045 0.00037 -1.00510 D16 0.93983 -0.00016 -0.00219 -0.00055 -0.00274 0.93709 D17 -1.16536 -0.00015 -0.00256 -0.00006 -0.00262 -1.16798 D18 2.98073 0.00002 -0.00213 -0.00021 -0.00233 2.97839 D19 -1.14402 -0.00013 -0.00277 -0.00092 -0.00369 -1.14771 D20 3.03398 -0.00011 -0.00314 -0.00043 -0.00357 3.03040 D21 0.89687 0.00006 -0.00270 -0.00058 -0.00328 0.89359 D22 2.96716 -0.00004 -0.00333 -0.00001 -0.00334 2.96382 D23 0.86197 -0.00002 -0.00370 0.00048 -0.00322 0.85875 D24 -1.27514 0.00015 -0.00326 0.00033 -0.00293 -1.27806 D25 2.83580 -0.00018 0.00899 0.00041 0.00940 2.84520 D26 0.76834 0.00007 0.00771 0.00084 0.00855 0.77689 D27 -1.36627 -0.00013 0.01023 0.00055 0.01078 -1.35549 D28 2.84946 0.00012 0.00895 0.00098 0.00993 2.85939 D29 0.76287 -0.00019 0.00928 0.00041 0.00968 0.77255 D30 -1.30459 0.00006 0.00799 0.00083 0.00883 -1.29576 D31 -0.86861 0.00008 -0.00011 0.00019 0.00009 -0.86852 D32 1.28921 0.00007 -0.00054 -0.00009 -0.00063 1.28858 D33 -2.95725 -0.00004 -0.00077 -0.00003 -0.00080 -2.95805 D34 1.26181 0.00011 0.00103 -0.00019 0.00084 1.26265 D35 -2.86355 0.00010 0.00060 -0.00047 0.00012 -2.86343 D36 -0.82683 -0.00001 0.00036 -0.00041 -0.00005 -0.82688 D37 -2.93931 -0.00001 0.00086 -0.00035 0.00051 -2.93880 D38 -0.78150 -0.00002 0.00043 -0.00063 -0.00020 -0.78170 D39 1.25523 -0.00013 0.00020 -0.00057 -0.00037 1.25485 D40 -1.16041 0.00018 0.02120 0.00660 0.02780 -1.13261 D41 2.99558 0.00003 0.02048 0.00674 0.02723 3.02281 D42 0.96131 0.00003 0.02020 0.00694 0.02714 0.98845 D43 -1.35752 0.00016 0.00267 0.00018 0.00285 -1.35467 D44 0.86125 -0.00000 0.00307 0.00004 0.00310 0.86435 D45 2.81394 0.00004 0.00241 0.00006 0.00247 2.81640 D46 2.78136 -0.00005 0.00264 0.00042 0.00305 2.78441 D47 -1.28306 -0.00021 0.00303 0.00027 0.00331 -1.27975 D48 0.66963 -0.00017 0.00238 0.00029 0.00267 0.67230 D49 0.72443 0.00028 0.00354 0.00033 0.00387 0.72830 D50 2.94320 0.00012 0.00393 0.00019 0.00412 2.94732 D51 -1.38730 0.00016 0.00328 0.00021 0.00348 -1.38381 D52 -0.89324 0.00037 -0.00276 -0.00041 -0.00316 -0.89641 D53 1.27871 0.00039 -0.00279 -0.00070 -0.00349 1.27522 D54 -2.93539 0.00027 -0.00322 -0.00050 -0.00372 -2.93911 D55 2.76926 -0.00007 0.00039 -0.00028 0.00011 2.76937 D56 -1.37968 -0.00004 0.00137 -0.00199 -0.00062 -1.38030 D57 0.71120 0.00010 0.00186 -0.00174 0.00012 0.71132 D58 0.56917 -0.00004 0.00048 -0.00017 0.00032 0.56948 D59 2.70340 -0.00001 0.00146 -0.00187 -0.00041 2.70299 D60 -1.48890 0.00013 0.00195 -0.00163 0.00032 -1.48858 D61 -1.42519 0.00005 0.00045 0.00007 0.00052 -1.42467 D62 0.70905 0.00008 0.00143 -0.00163 -0.00021 0.70884 D63 2.79993 0.00022 0.00192 -0.00139 0.00053 2.80046 D64 -0.99762 -0.00014 -0.00333 -0.00002 -0.00335 -1.00097 D65 1.23677 0.00016 -0.00184 -0.00025 -0.00208 1.23469 D66 -2.99002 -0.00003 -0.00211 -0.00039 -0.00250 -2.99253 D67 1.07626 0.00010 0.00252 0.00092 0.00344 1.07970 D68 -1.04330 0.00019 0.00109 0.00257 0.00366 -1.03964 D69 -3.08373 0.00022 0.00156 0.00231 0.00388 -3.07986 D70 2.63910 0.00013 -0.00199 -0.00256 -0.00454 2.63455 D71 0.46557 0.00000 -0.00121 -0.00170 -0.00291 0.46266 D72 -1.42553 0.00026 -0.00161 -0.00307 -0.00469 -1.43022 D73 1.93004 0.00041 0.01407 0.00751 0.02158 1.95162 D74 -0.23392 0.00025 0.01376 0.00757 0.02132 -0.21259 D75 -2.45522 0.00019 0.01386 0.00736 0.02122 -2.43400 D76 0.33494 -0.00017 -0.00093 0.00416 0.00323 0.33817 D77 2.52191 0.00003 -0.00007 0.00459 0.00452 2.52643 D78 -1.56231 0.00012 -0.00074 0.00501 0.00426 -1.55805 Item Value Threshold Converged? Maximum Force 0.001591 0.002500 YES RMS Force 0.000264 0.001667 YES Maximum Displacement 0.029993 0.010000 NO RMS Displacement 0.005134 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530583 0.000000 3 C 2.505873 1.547820 0.000000 4 C 2.904042 2.546668 1.547466 0.000000 5 C 2.429313 2.941053 2.567198 1.544213 0.000000 6 C 3.075920 3.813691 3.283835 2.590194 1.545050 7 O 1.392424 2.372313 3.723837 4.167602 3.610956 8 N 2.444805 1.468477 2.465406 3.010631 3.512865 9 O 2.982804 2.452325 1.425896 2.414276 3.063059 10 O 3.626803 3.063348 2.418562 1.412162 2.435387 11 O 1.435319 2.425455 2.876267 2.450465 1.444049 12 O 3.297646 4.472571 4.362603 3.837162 2.492500 13 P 4.248906 5.554551 5.606007 4.821249 3.299786 14 O 5.366502 6.760798 6.875106 6.210483 4.712377 15 O 5.083058 6.128917 5.866415 4.720347 3.355138 16 O 3.703151 5.058024 5.464116 4.736703 3.235258 17 H 1.097240 2.168538 2.748965 3.246368 2.668302 18 H 2.130068 1.104926 2.174791 3.491408 3.908537 19 H 3.454822 2.173831 1.099769 2.137904 3.476212 20 H 3.838348 3.475000 2.155184 1.096557 2.160711 21 H 3.298042 3.819960 3.462015 2.137166 1.093175 22 H 4.117464 4.713412 3.936455 2.976185 2.157868 23 H 3.058559 3.589276 2.937713 2.730494 2.191428 24 H 1.934920 3.224810 4.431331 4.699282 3.845175 25 H 3.324403 2.058439 2.816918 3.580451 4.361495 26 H 2.522239 2.045290 3.338680 3.806996 3.977823 27 H 3.377993 2.654492 1.962577 3.260522 3.950770 28 H 3.205766 2.586657 2.468459 1.923182 2.668928 29 H 5.960656 7.021919 6.691907 5.550984 4.239325 30 H 2.806521 4.106530 4.582960 3.936502 2.517483 6 7 8 9 10 6 C 0.000000 7 O 4.281137 0.000000 8 N 4.759244 2.769786 0.000000 9 O 3.068031 4.257625 3.722920 0.000000 10 O 3.791798 4.622428 2.812529 3.629287 0.000000 11 O 2.482073 2.282596 2.854169 3.536215 3.004000 12 O 1.439355 4.160708 5.419124 4.095459 4.923958 13 P 2.719170 4.790301 6.212022 5.586058 5.607677 14 O 3.900270 5.739582 7.506117 6.674607 7.064935 15 O 2.941230 5.821571 6.625705 5.966786 5.319819 16 O 3.370137 3.890656 5.411703 5.788836 5.226465 17 H 2.715877 2.068763 3.399830 2.658632 4.277644 18 H 4.529902 2.639871 2.157978 2.626620 4.075438 19 H 4.274650 4.524873 2.639033 2.086725 2.515547 20 H 2.691201 5.166803 4.031188 2.544671 2.030760 21 H 2.168404 4.283355 4.071270 4.079546 2.505372 22 H 1.094848 5.331711 5.560837 3.691373 4.065251 23 H 1.089028 4.337416 4.775999 2.289388 4.106304 24 H 4.297409 0.971455 3.678514 4.807082 5.233869 25 H 5.571407 3.597118 1.017514 4.054082 3.249012 26 H 5.200543 2.303851 1.018424 4.475916 3.600965 27 H 3.950373 4.476709 3.944765 0.970223 4.336870 28 H 4.142763 3.980434 1.973251 3.833037 0.984645 29 H 3.611797 6.697056 7.575478 6.669264 6.190166 30 H 2.980940 3.068327 4.422798 5.034452 4.396029 11 12 13 14 15 11 O 0.000000 12 O 2.761878 0.000000 13 P 3.358737 1.624467 0.000000 14 O 4.682946 2.589526 1.472874 0.000000 15 O 3.906514 2.564398 1.628685 2.603175 0.000000 16 O 2.710270 2.543441 1.599768 2.608146 2.540503 17 H 2.072115 2.791249 4.017927 4.968121 5.001994 18 H 3.352615 5.080811 6.273593 7.353737 7.002261 19 H 3.817913 5.431063 6.643171 7.942727 6.779819 20 H 3.376643 4.104188 5.147154 6.480505 4.822205 21 H 2.004271 2.922559 3.215591 4.682591 2.836529 22 H 3.364851 2.083993 2.995361 4.099316 2.664498 23 H 2.964443 2.015430 3.563759 4.554270 3.966169 24 H 2.499183 3.852799 4.278021 5.061349 5.485550 25 H 3.843714 6.326535 7.194744 8.490091 7.564440 26 H 2.979786 5.618612 6.245462 7.462995 6.808617 27 H 4.214188 4.838788 6.361894 7.373916 6.863953 28 H 2.724982 5.089155 5.718543 7.160267 5.642108 29 H 4.843490 3.141030 2.148989 2.588651 0.971373 30 H 1.755749 2.478732 2.165219 3.374699 2.970694 16 17 18 19 20 16 O 0.000000 17 H 3.845911 0.000000 18 H 5.831295 2.436450 0.000000 19 H 6.454843 3.785368 2.587190 0.000000 20 H 5.355309 3.960129 4.288412 2.519677 0.000000 21 H 3.060857 3.656568 4.857247 4.221541 2.582971 22 H 3.902978 3.800919 5.469914 4.792856 2.708913 23 H 4.221962 2.433910 4.089235 3.916692 2.734718 24 H 3.341201 2.288825 3.496049 5.326666 5.644056 25 H 6.428137 4.176134 2.379386 2.595423 4.480245 26 H 5.241909 3.555450 2.539134 3.628730 4.876855 27 H 6.512105 3.014184 2.418168 2.317737 3.429383 28 H 5.089211 4.047324 3.607651 2.591419 2.818830 29 H 3.290864 5.779748 7.860293 7.602345 5.530986 30 H 0.989388 3.119174 4.918191 5.550679 4.675241 21 22 23 24 25 21 H 0.000000 22 H 2.365584 0.000000 23 H 3.062042 1.776763 0.000000 24 H 4.429658 5.340217 4.450469 0.000000 25 H 4.923674 6.327805 5.477089 4.547098 0.000000 26 H 4.466213 6.075988 5.291998 3.183283 1.645316 27 H 4.987669 4.614659 3.090311 5.084811 4.100119 28 H 2.826107 4.617567 4.440556 4.662702 2.479641 29 H 3.746245 3.163790 4.550622 6.305187 8.507184 30 H 2.497685 3.678712 3.763397 2.691860 5.439040 26 27 28 29 30 26 H 0.000000 27 H 4.659341 0.000000 28 H 2.683823 4.421539 0.000000 29 H 7.767837 7.561023 6.568842 0.000000 30 H 4.280150 5.737361 4.180636 3.852332 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189863 1.230340 0.496728 2 6 0 2.626313 0.710946 0.399129 3 6 0 2.615680 -0.829729 0.547294 4 6 0 1.640990 -1.470893 -0.469337 5 6 0 0.250216 -0.800102 -0.449805 6 6 0 -0.637826 -1.231847 0.738537 7 8 0 1.203698 2.605575 0.279053 8 7 0 3.184058 1.076532 -0.909188 9 8 0 2.217408 -1.215008 1.861113 10 8 0 2.206107 -1.418642 -1.762440 11 8 0 0.389236 0.634715 -0.534953 12 8 0 -1.685973 -0.290959 1.034952 13 15 0 -2.883660 0.121174 0.017806 14 8 0 -4.124680 0.515409 0.706140 15 8 0 -3.045781 -1.179004 -0.949596 16 8 0 -2.225538 1.225393 -0.934472 17 1 0 0.761991 0.976036 1.474578 18 1 0 3.181598 1.149944 1.247540 19 1 0 3.615480 -1.222831 0.312000 20 1 0 1.523434 -2.528569 -0.204876 21 1 0 -0.245603 -1.064464 -1.387520 22 1 0 -1.070129 -2.211428 0.510009 23 1 0 -0.061216 -1.306969 1.659330 24 1 0 0.303645 2.948033 0.406932 25 1 0 4.198470 0.997908 -0.898232 26 1 0 2.948627 2.045325 -1.117037 27 1 0 2.888127 -0.904095 2.489446 28 1 0 2.472931 -0.479743 -1.892055 29 1 0 -3.900521 -1.602279 -0.765684 30 1 0 -1.237584 1.177677 -0.910855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8727152 0.3063824 0.2820581 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1503.1064434993 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00149688 A.U. after 10 cycles Convg = 0.5921D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001555947 RMS 0.000231341 Step number 50 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.42D+00 RLast= 6.86D-02 DXMaxT set to 8.33D-01 Eigenvalues --- -23.39933 0.00194 0.00285 0.00364 0.00595 Eigenvalues --- 0.00736 0.00873 0.01080 0.01439 0.01544 Eigenvalues --- 0.02731 0.03419 0.03650 0.04152 0.04302 Eigenvalues --- 0.04826 0.04896 0.05152 0.05519 0.05687 Eigenvalues --- 0.05745 0.05872 0.06197 0.06316 0.06580 Eigenvalues --- 0.07078 0.07197 0.07655 0.09169 0.09579 Eigenvalues --- 0.09946 0.11047 0.11594 0.12562 0.14042 Eigenvalues --- 0.14546 0.14934 0.15279 0.15992 0.16129 Eigenvalues --- 0.16165 0.16324 0.16647 0.17145 0.17662 Eigenvalues --- 0.17830 0.18258 0.19590 0.20147 0.21796 Eigenvalues --- 0.22954 0.24459 0.25554 0.25887 0.26853 Eigenvalues --- 0.28414 0.28737 0.29425 0.31571 0.34269 Eigenvalues --- 0.34408 0.34443 0.34471 0.34547 0.34651 Eigenvalues --- 0.35062 0.36770 0.38005 0.38863 0.40730 Eigenvalues --- 0.41979 0.43979 0.44034 0.44537 0.49560 Eigenvalues --- 0.51242 0.51602 0.52925 0.58315 0.71840 Eigenvalues --- 0.77408 0.85634 0.99535 1.891151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 23.399327 Eigenvector: 1 R1 0.00567 R2 -0.00781 R3 -0.04777 R4 0.00429 R5 -0.02014 R6 -0.07398 R7 0.03148 R8 -0.02620 R9 0.01028 R10 0.01772 R11 -0.02633 R12 0.10208 R13 0.03143 R14 0.08849 R15 -0.08035 R16 0.02351 R17 0.06897 R18 -0.00440 R19 0.01975 R20 0.04884 R21 -0.04195 R22 -0.08540 R23 0.01877 R24 0.02303 R25 0.51593 R26 -0.11548 R27 0.25822 R28 0.24922 R29 0.00811 R30 0.00269 A1 0.03026 A2 0.01265 A3 0.00133 A4 -0.07975 A5 0.02280 A6 0.01115 A7 -0.00683 A8 0.01406 A9 -0.03217 A10 0.01321 A11 -0.01906 A12 0.02860 A13 -0.04433 A14 0.00307 A15 0.01888 A16 0.00139 A17 -0.02777 A18 0.04729 A19 -0.00834 A20 -0.06695 A21 -0.04181 A22 0.03177 A23 -0.01667 A24 0.10618 A25 -0.14789 A26 0.05547 A27 0.02357 A28 0.09498 A29 0.03724 A30 -0.05733 A31 0.05176 A32 -0.03885 A33 -0.07526 A34 -0.04777 A35 0.07881 A36 0.03395 A37 0.01409 A38 0.07888 A39 0.07812 A40 0.00086 A41 -0.01373 A42 0.10316 A43 -0.05145 A44 -0.20265 A45 0.02928 A46 -0.01702 A47 -0.11352 A48 -0.10027 A49 -0.01045 A50 0.22228 A51 0.01837 A52 -0.03785 D1 0.00899 D2 0.02932 D3 0.05250 D4 -0.06229 D5 -0.04196 D6 -0.01877 D7 -0.03971 D8 -0.01938 D9 0.00381 D10 0.03863 D11 0.05123 D12 0.07528 D13 -0.00481 D14 -0.00732 D15 -0.02115 D16 0.03401 D17 0.05995 D18 -0.01431 D19 0.01314 D20 0.03908 D21 -0.03518 D22 -0.01865 D23 0.00729 D24 -0.06697 D25 0.05341 D26 -0.04318 D27 0.06150 D28 -0.03509 D29 0.06625 D30 -0.03035 D31 -0.00752 D32 -0.02115 D33 0.04567 D34 -0.03084 D35 -0.04447 D36 0.02235 D37 0.01039 D38 -0.00324 D39 0.06358 D40 -0.03729 D41 0.01503 D42 0.02111 D43 -0.03427 D44 0.02282 D45 -0.00544 D46 0.03526 D47 0.09235 D48 0.06409 D49 -0.10242 D50 -0.04533 D51 -0.07359 D52 -0.19396 D53 -0.22980 D54 -0.16789 D55 0.07512 D56 0.02074 D57 -0.00821 D58 0.04111 D59 -0.01327 D60 -0.04222 D61 0.03444 D62 -0.01994 D63 -0.04890 D64 0.01235 D65 -0.06582 D66 -0.00919 D67 -0.05692 D68 -0.00788 D69 -0.06712 D70 -0.09038 D71 0.02858 D72 -0.16791 D73 -0.04707 D74 -0.01119 D75 -0.09906 D76 0.08176 D77 0.02420 D78 0.06177 DIIS coeff's: 1.95778 -0.39598 -1.30267 0.42159 0.54919 DIIS coeff's: -0.12224 -0.11292 -0.08743 0.09895 0.10041 DIIS coeff's: -0.07136 -0.00616 -0.02195 -0.01131 0.00291 DIIS coeff's: 0.00119 Cosine: 0.919 > 0.500 Length: 1.331 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00826366 RMS(Int)= 0.00006471 Iteration 2 RMS(Cart)= 0.00008126 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89238 0.00007 -0.00015 0.00037 0.00021 2.89259 R2 2.63130 0.00011 -0.00090 0.00078 -0.00012 2.63118 R3 2.71236 -0.00039 0.00032 -0.00095 -0.00062 2.71174 R4 2.07348 0.00004 0.00016 0.00008 0.00025 2.07373 R5 2.92496 -0.00010 -0.00054 -0.00003 -0.00058 2.92438 R6 2.77502 0.00040 -0.00014 0.00029 0.00015 2.77517 R7 2.08801 -0.00013 0.00027 -0.00002 0.00025 2.08826 R8 2.92429 0.00000 -0.00075 0.00031 -0.00044 2.92384 R9 2.69455 0.00028 0.00022 0.00002 0.00025 2.69480 R10 2.07826 -0.00006 0.00017 -0.00000 0.00016 2.07843 R11 2.91814 0.00012 0.00055 -0.00031 0.00025 2.91839 R12 2.66860 -0.00032 0.00024 -0.00038 -0.00015 2.66845 R13 2.07219 -0.00006 -0.00004 0.00000 -0.00004 2.07215 R14 2.91972 -0.00048 -0.00227 0.00066 -0.00161 2.91811 R15 2.72886 0.00038 0.00154 0.00003 0.00157 2.73043 R16 2.06580 -0.00004 0.00032 -0.00029 0.00002 2.06583 R17 2.71999 -0.00087 -0.00010 -0.00017 -0.00027 2.71972 R18 2.06896 0.00015 0.00004 0.00014 0.00018 2.06914 R19 2.05796 -0.00008 0.00008 -0.00023 -0.00016 2.05781 R20 1.83578 -0.00013 -0.00020 0.00009 -0.00011 1.83567 R21 1.92282 0.00011 0.00018 -0.00011 0.00007 1.92289 R22 1.92454 0.00022 0.00012 -0.00008 0.00003 1.92458 R23 1.83346 -0.00004 0.00019 0.00001 0.00020 1.83366 R24 1.86071 -0.00001 -0.00066 0.00035 -0.00030 1.86041 R25 3.06980 -0.00156 -0.00057 -0.00014 -0.00071 3.06909 R26 2.78333 0.00013 -0.00001 -0.00006 -0.00007 2.78326 R27 3.07777 0.00027 0.00179 0.00066 0.00245 3.08022 R28 3.02312 -0.00070 -0.00189 0.00017 -0.00172 3.02140 R29 1.83563 0.00008 -0.00026 0.00011 -0.00015 1.83548 R30 1.86967 -0.00036 0.00005 -0.00024 -0.00019 1.86948 A1 1.89216 -0.00010 -0.00078 0.00029 -0.00049 1.89167 A2 1.91436 -0.00001 0.00020 0.00015 0.00033 1.91469 A3 1.92213 -0.00008 0.00067 -0.00080 -0.00014 1.92199 A4 1.87867 0.00018 0.00053 -0.00000 0.00054 1.87920 A5 1.95207 -0.00003 -0.00024 -0.00000 -0.00025 1.95182 A6 1.90379 0.00004 -0.00036 0.00039 0.00003 1.90383 A7 1.90205 0.00012 0.00174 -0.00025 0.00148 1.90352 A8 1.90581 -0.00007 -0.00018 -0.00005 -0.00023 1.90558 A9 1.86279 0.00005 -0.00055 0.00022 -0.00032 1.86247 A10 1.91314 -0.00010 -0.00126 0.00036 -0.00089 1.91225 A11 1.90226 0.00003 -0.00017 0.00031 0.00015 1.90241 A12 1.97611 -0.00002 0.00052 -0.00059 -0.00008 1.97603 A13 1.93249 0.00007 0.00021 -0.00008 0.00011 1.93260 A14 1.93807 -0.00000 0.00093 0.00010 0.00103 1.93910 A15 1.90611 -0.00001 -0.00102 0.00076 -0.00025 1.90586 A16 1.89383 -0.00002 -0.00088 0.00009 -0.00078 1.89305 A17 1.85871 0.00007 0.00115 -0.00075 0.00040 1.85911 A18 1.93315 -0.00012 -0.00038 -0.00016 -0.00054 1.93261 A19 1.95950 -0.00005 -0.00011 0.00008 -0.00003 1.95946 A20 1.91154 0.00015 0.00052 -0.00014 0.00038 1.91192 A21 1.88464 0.00011 0.00054 -0.00009 0.00045 1.88509 A22 1.93470 -0.00003 0.00013 -0.00048 -0.00036 1.93434 A23 1.89588 0.00004 -0.00075 0.00059 -0.00015 1.89572 A24 1.87489 -0.00023 -0.00034 0.00006 -0.00028 1.87461 A25 1.98887 0.00041 0.00139 0.00011 0.00150 1.99037 A26 1.92214 -0.00010 -0.00061 0.00017 -0.00043 1.92171 A27 1.86773 -0.00007 -0.00050 0.00013 -0.00037 1.86736 A28 1.95879 -0.00026 -0.00003 -0.00015 -0.00017 1.95862 A29 1.90867 -0.00009 0.00040 -0.00050 -0.00010 1.90857 A30 1.80634 0.00009 -0.00088 0.00024 -0.00065 1.80569 A31 1.97608 -0.00080 -0.00088 0.00009 -0.00080 1.97528 A32 1.89276 0.00009 0.00015 -0.00029 -0.00015 1.89260 A33 1.94472 0.00048 0.00108 -0.00004 0.00104 1.94576 A34 1.91805 0.00042 0.00016 0.00033 0.00047 1.91852 A35 1.83023 0.00001 0.00032 -0.00018 0.00014 1.83037 A36 1.90057 -0.00019 -0.00082 0.00012 -0.00070 1.89987 A37 1.89482 0.00005 0.00072 0.00010 0.00082 1.89565 A38 1.92818 -0.00018 -0.00032 0.00006 -0.00025 1.92793 A39 1.90800 -0.00020 0.00001 0.00023 0.00024 1.90824 A40 1.88196 -0.00000 -0.00018 0.00019 0.00002 1.88198 A41 1.89340 -0.00002 -0.00026 -0.00001 -0.00027 1.89313 A42 1.83824 -0.00024 0.00046 -0.00021 0.00025 1.83848 A43 2.00826 0.00009 -0.00035 0.00005 -0.00031 2.00795 A44 2.18192 -0.00047 -0.00182 -0.00006 -0.00188 2.18004 A45 1.97850 0.00020 0.00175 0.00084 0.00258 1.98108 A46 1.81602 -0.00011 -0.00134 -0.00076 -0.00211 1.81391 A47 1.81783 -0.00021 -0.00095 -0.00027 -0.00121 1.81662 A48 1.99039 0.00018 -0.00158 0.00015 -0.00143 1.98897 A49 2.02647 0.00005 -0.00068 -0.00033 -0.00100 2.02546 A50 1.81151 -0.00017 0.00284 0.00025 0.00309 1.81460 A51 1.89968 0.00002 -0.00109 -0.00064 -0.00173 1.89795 A52 1.94259 0.00033 0.00160 0.00008 0.00168 1.94427 D1 -3.07785 -0.00001 0.00212 -0.00060 0.00152 -3.07633 D2 -0.98850 -0.00011 0.00152 -0.00034 0.00118 -0.98731 D3 1.15347 -0.00014 0.00171 -0.00096 0.00076 1.15423 D4 -1.03097 0.00014 0.00242 -0.00036 0.00207 -1.02890 D5 1.05838 0.00005 0.00182 -0.00010 0.00173 1.06011 D6 -3.08283 0.00002 0.00201 -0.00071 0.00130 -3.08153 D7 1.06444 0.00014 0.00252 -0.00029 0.00223 1.06667 D8 -3.12939 0.00005 0.00192 -0.00003 0.00189 -3.12750 D9 -0.98742 0.00002 0.00211 -0.00064 0.00147 -0.98595 D10 -3.06764 0.00008 0.00260 0.00044 0.00304 -3.06460 D11 1.14593 0.00004 0.00250 0.00011 0.00262 1.14854 D12 -0.94503 -0.00011 0.00274 -0.00037 0.00238 -0.94265 D13 1.10145 -0.00004 -0.00117 0.00011 -0.00106 1.10039 D14 -3.12643 -0.00006 -0.00170 0.00054 -0.00116 -3.12759 D15 -1.00510 0.00003 -0.00188 0.00076 -0.00112 -1.00622 D16 0.93709 -0.00013 -0.00187 -0.00002 -0.00189 0.93520 D17 -1.16798 -0.00016 -0.00152 -0.00014 -0.00166 -1.16964 D18 2.97839 -0.00001 -0.00097 -0.00052 -0.00149 2.97691 D19 -1.14771 -0.00006 -0.00196 -0.00002 -0.00197 -1.14968 D20 3.03040 -0.00009 -0.00161 -0.00014 -0.00174 3.02866 D21 0.89359 0.00007 -0.00105 -0.00052 -0.00157 0.89202 D22 2.96382 0.00001 -0.00165 0.00028 -0.00138 2.96244 D23 0.85875 -0.00002 -0.00130 0.00016 -0.00115 0.85760 D24 -1.27806 0.00013 -0.00075 -0.00022 -0.00097 -1.27904 D25 2.84520 -0.00019 0.00478 -0.00077 0.00401 2.84922 D26 0.77689 0.00004 0.00517 -0.00119 0.00399 0.78088 D27 -1.35549 -0.00015 0.00604 -0.00089 0.00514 -1.35035 D28 2.85939 0.00009 0.00643 -0.00131 0.00512 2.86450 D29 0.77255 -0.00019 0.00527 -0.00064 0.00463 0.77717 D30 -1.29576 0.00004 0.00565 -0.00105 0.00460 -1.29116 D31 -0.86852 0.00005 0.00000 0.00018 0.00019 -0.86833 D32 1.28858 0.00008 0.00046 -0.00049 -0.00002 1.28856 D33 -2.95805 -0.00005 0.00064 -0.00054 0.00010 -2.95795 D34 1.26265 0.00008 0.00071 0.00031 0.00102 1.26367 D35 -2.86343 0.00011 0.00117 -0.00036 0.00081 -2.86262 D36 -0.82688 -0.00002 0.00135 -0.00042 0.00094 -0.82594 D37 -2.93880 -0.00003 0.00043 -0.00025 0.00019 -2.93861 D38 -0.78170 0.00000 0.00089 -0.00091 -0.00002 -0.78172 D39 1.25485 -0.00013 0.00107 -0.00097 0.00011 1.25496 D40 -1.13261 0.00007 0.02508 0.00140 0.02647 -1.10614 D41 3.02281 -0.00002 0.02481 0.00138 0.02620 3.04900 D42 0.98845 -0.00002 0.02416 0.00232 0.02648 1.01493 D43 -1.35467 0.00008 0.00140 -0.00050 0.00091 -1.35377 D44 0.86435 -0.00003 0.00197 -0.00046 0.00151 0.86586 D45 2.81640 -0.00001 0.00039 -0.00003 0.00036 2.81676 D46 2.78441 -0.00005 0.00072 -0.00002 0.00070 2.78511 D47 -1.27975 -0.00016 0.00129 0.00002 0.00131 -1.27845 D48 0.67230 -0.00014 -0.00029 0.00045 0.00016 0.67246 D49 0.72830 0.00022 0.00152 -0.00017 0.00134 0.72964 D50 2.94732 0.00011 0.00208 -0.00014 0.00195 2.94927 D51 -1.38381 0.00013 0.00050 0.00029 0.00079 -1.38302 D52 -0.89641 0.00041 -0.00013 0.00155 0.00143 -0.89498 D53 1.27522 0.00042 0.00018 0.00122 0.00140 1.27662 D54 -2.93911 0.00032 -0.00086 0.00170 0.00084 -2.93826 D55 2.76937 -0.00012 0.00609 0.00191 0.00800 2.77737 D56 -1.38030 -0.00005 0.00578 0.00217 0.00796 -1.37234 D57 0.71132 0.00007 0.00553 0.00211 0.00764 0.71895 D58 0.56948 -0.00009 0.00579 0.00170 0.00749 0.57698 D59 2.70299 -0.00003 0.00549 0.00197 0.00746 2.71045 D60 -1.48858 0.00009 0.00523 0.00190 0.00713 -1.48145 D61 -1.42467 0.00000 0.00665 0.00179 0.00844 -1.41623 D62 0.70884 0.00007 0.00634 0.00206 0.00840 0.71725 D63 2.80046 0.00019 0.00609 0.00199 0.00808 2.80854 D64 -1.00097 -0.00010 -0.00146 0.00027 -0.00118 -1.00216 D65 1.23469 0.00016 -0.00011 0.00044 0.00034 1.23503 D66 -2.99253 -0.00002 -0.00017 -0.00008 -0.00025 -2.99277 D67 1.07970 -0.00005 -0.00247 -0.00119 -0.00365 1.07605 D68 -1.03964 0.00008 -0.00214 -0.00111 -0.00325 -1.04289 D69 -3.07986 0.00009 -0.00143 -0.00131 -0.00274 -3.08259 D70 2.63455 0.00017 -0.00394 -0.00295 -0.00689 2.62767 D71 0.46266 -0.00009 -0.00208 -0.00311 -0.00519 0.45748 D72 -1.43022 0.00021 -0.00437 -0.00302 -0.00739 -1.43762 D73 1.95162 0.00045 0.01924 0.00815 0.02739 1.97901 D74 -0.21259 0.00017 0.01897 0.00755 0.02652 -0.18608 D75 -2.43400 0.00012 0.01874 0.00768 0.02641 -2.40759 D76 0.33817 -0.00016 0.00409 0.00515 0.00924 0.34740 D77 2.52643 -0.00004 0.00515 0.00581 0.01096 2.53739 D78 -1.55805 0.00009 0.00488 0.00599 0.01087 -1.54718 Item Value Threshold Converged? Maximum Force 0.001556 0.002500 YES RMS Force 0.000231 0.001667 YES Maximum Displacement 0.044329 0.010000 NO RMS Displacement 0.008281 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530695 0.000000 3 C 2.507032 1.547513 0.000000 4 C 2.904500 2.546323 1.547231 0.000000 5 C 2.429499 2.940752 2.567083 1.544345 0.000000 6 C 3.075624 3.812559 3.284129 2.590854 1.544200 7 O 1.392359 2.371939 3.724129 4.167517 3.611653 8 N 2.444766 1.468559 2.464441 3.010648 3.514085 9 O 2.986301 2.453034 1.426026 2.413506 3.062805 10 O 3.626149 3.063386 2.418625 1.412085 2.435137 11 O 1.434989 2.425564 2.876868 2.450873 1.444880 12 O 3.302851 4.476907 4.367398 3.838365 2.491009 13 P 4.254982 5.557538 5.606511 4.816062 3.294248 14 O 5.380305 6.771485 6.881500 6.207872 4.708639 15 O 5.079389 6.119097 5.852556 4.701168 3.339876 16 O 3.708199 5.061800 5.466428 4.735895 3.234605 17 H 1.097370 2.168634 2.751513 3.248133 2.668788 18 H 2.130018 1.105059 2.174731 3.491135 3.907854 19 H 3.455528 2.173441 1.099857 2.138067 3.476415 20 H 3.839389 3.474819 2.155300 1.096535 2.160696 21 H 3.297830 3.819815 3.461741 2.137010 1.093188 22 H 4.116814 4.709730 3.931848 2.973049 2.157078 23 H 3.054389 3.586590 2.940327 2.735138 2.191357 24 H 1.935365 3.224739 4.432678 4.701042 3.847994 25 H 3.324824 2.058368 2.813256 3.577464 4.360669 26 H 2.523873 2.045539 3.338594 3.809249 3.982455 27 H 3.363586 2.643340 1.962591 3.261029 3.943620 28 H 3.205015 2.586807 2.468205 1.923173 2.669416 29 H 5.963875 7.020539 6.689696 5.541813 4.232614 30 H 2.811560 4.110695 4.586637 3.937815 2.519125 6 7 8 9 10 6 C 0.000000 7 O 4.281572 0.000000 8 N 4.759328 2.768462 0.000000 9 O 3.068610 4.260994 3.722833 0.000000 10 O 3.791785 4.620688 2.812788 3.628812 0.000000 11 O 2.481894 2.282722 2.855234 3.538190 3.003044 12 O 1.439211 4.166969 5.422650 4.103408 4.922560 13 P 2.717381 4.800386 6.213302 5.590751 5.598183 14 O 3.899434 5.759305 7.513869 6.686336 7.056915 15 O 2.934514 5.823009 6.614009 5.957514 5.295499 16 O 3.370327 3.898801 5.415246 5.793859 5.222383 17 H 2.716094 2.068639 3.399884 2.664122 4.278299 18 H 4.528088 2.639593 2.158096 2.627268 4.075988 19 H 4.275520 4.524209 2.636932 2.086525 2.516131 20 H 2.692910 5.167324 4.030957 2.543675 2.030476 21 H 2.167590 4.283678 4.072880 4.078937 2.504739 22 H 1.094940 5.332895 5.559330 3.684865 4.063081 23 H 1.088946 4.332821 4.774964 2.292533 4.110226 24 H 4.299786 0.971396 3.678162 4.811342 5.233893 25 H 5.569630 3.597698 1.017550 4.051276 3.246565 26 H 5.203517 2.303584 1.018442 4.476940 3.603044 27 H 3.942524 4.460507 3.937015 0.970331 4.339569 28 H 4.142789 3.978431 1.973760 3.832808 0.984485 29 H 3.619351 6.701915 7.568327 6.675405 6.171388 30 H 2.983327 3.074594 4.426352 5.040848 4.393916 11 12 13 14 15 11 O 0.000000 12 O 2.762771 0.000000 13 P 3.358742 1.624092 0.000000 14 O 4.686922 2.591357 1.472836 0.000000 15 O 3.898869 2.563014 1.629982 2.603051 0.000000 16 O 2.712205 2.541226 1.598856 2.606513 2.543891 17 H 2.071952 2.798831 4.027151 4.986032 5.002487 18 H 3.352510 5.086021 6.278913 7.368703 6.994704 19 H 3.818255 5.435746 6.642492 7.947792 6.763504 20 H 3.377284 4.105620 5.140851 6.475460 4.801173 21 H 2.004490 2.917054 3.203180 4.669618 2.814169 22 H 3.366179 2.084275 2.994878 4.096196 2.660191 23 H 2.961629 2.015351 3.562673 4.555967 3.961167 24 H 2.501239 3.860684 4.292900 5.085851 5.494409 25 H 3.844146 6.329392 7.195138 8.497697 7.549905 26 H 2.984390 5.625299 6.252200 7.476674 6.804191 27 H 4.202961 4.834131 6.355127 7.374433 6.847896 28 H 2.724435 5.088785 5.711679 7.156097 5.621449 29 H 4.839709 3.150416 2.148896 2.583985 0.971293 30 H 1.758575 2.479406 2.165463 3.376353 2.969765 16 17 18 19 20 16 O 0.000000 17 H 3.851562 0.000000 18 H 5.836126 2.435719 0.000000 19 H 6.456356 3.787720 2.587354 0.000000 20 H 5.353938 3.962909 4.288323 2.520246 0.000000 21 H 3.056165 3.656608 4.856840 4.221572 2.582338 22 H 3.907041 3.800364 5.465014 4.788438 2.704819 23 H 4.219775 2.428847 4.084961 3.921048 2.743268 24 H 3.353221 2.288474 3.494980 5.327044 5.646551 25 H 6.431473 4.176397 2.380569 2.589600 4.476489 26 H 5.250541 3.556382 2.537712 3.626600 4.878756 27 H 6.503079 2.998510 2.404118 2.326371 3.435485 28 H 5.086890 4.047598 3.608268 2.591048 2.818536 29 H 3.285189 5.790371 7.862539 7.597401 5.522264 30 H 0.989288 3.124842 4.922991 5.553535 4.676497 21 22 23 24 25 21 H 0.000000 22 H 2.367064 0.000000 23 H 3.062724 1.776329 0.000000 24 H 4.432363 5.344726 4.446277 0.000000 25 H 4.923217 6.323102 5.474861 4.548128 0.000000 26 H 4.471767 6.078647 5.291762 3.184290 1.645373 27 H 4.982046 4.604504 3.083351 5.067693 4.093738 28 H 2.826591 4.616242 4.442630 4.662379 2.477990 29 H 3.728920 3.175529 4.562571 6.315885 8.497836 30 H 2.495623 3.684398 3.763155 2.701119 5.442420 26 27 28 29 30 26 H 0.000000 27 H 4.648164 0.000000 28 H 2.686085 4.420691 0.000000 29 H 7.765656 7.561233 6.551944 0.000000 30 H 4.287957 5.729465 4.179519 3.847345 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195324 1.231652 0.497549 2 6 0 2.629515 0.706410 0.396337 3 6 0 2.615184 -0.834049 0.543229 4 6 0 1.634536 -1.471672 -0.469536 5 6 0 0.245679 -0.796831 -0.443674 6 6 0 -0.639287 -1.224203 0.747434 7 8 0 1.214719 2.606571 0.278722 8 7 0 3.185372 1.070366 -0.913328 9 8 0 2.221276 -1.220770 1.858080 10 8 0 2.193762 -1.420195 -1.765144 11 8 0 0.389091 0.638285 -0.530602 12 8 0 -1.688915 -0.283766 1.039308 13 15 0 -2.884162 0.121716 0.017230 14 8 0 -4.132397 0.508196 0.696780 15 8 0 -3.033114 -1.182241 -0.949389 16 8 0 -2.227479 1.230624 -0.929042 17 1 0 0.769496 0.980323 1.477204 18 1 0 3.188488 1.143413 1.243529 19 1 0 3.613135 -1.229500 0.303655 20 1 0 1.514828 -2.529237 -0.205686 21 1 0 -0.254696 -1.059669 -1.379410 22 1 0 -1.069448 -2.206115 0.524489 23 1 0 -0.062224 -1.293666 1.668290 24 1 0 0.317432 2.954296 0.411287 25 1 0 4.199221 0.983976 -0.905914 26 1 0 2.956632 2.041312 -1.118675 27 1 0 2.883254 -0.891644 2.486573 28 1 0 2.463848 -0.482447 -1.895113 29 1 0 -3.896880 -1.595148 -0.785600 30 1 0 -1.239509 1.184345 -0.907520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8727725 0.3063782 0.2820140 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1503.1276180229 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00151708 A.U. after 10 cycles Convg = 0.6427D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001404688 RMS 0.000193386 Step number 51 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D+00 RLast= 7.46D-02 DXMaxT set to 8.33D-01 Eigenvalues --- -23.54172 0.00174 0.00304 0.00341 0.00597 Eigenvalues --- 0.00743 0.00858 0.01079 0.01432 0.01557 Eigenvalues --- 0.02592 0.03316 0.03485 0.03904 0.04292 Eigenvalues --- 0.04837 0.04885 0.05130 0.05514 0.05580 Eigenvalues --- 0.05710 0.05846 0.06139 0.06304 0.06566 Eigenvalues --- 0.07100 0.07188 0.07647 0.09196 0.09517 Eigenvalues --- 0.09778 0.11062 0.11637 0.12712 0.14015 Eigenvalues --- 0.14548 0.14917 0.15249 0.15958 0.16048 Eigenvalues --- 0.16145 0.16276 0.16685 0.17134 0.17685 Eigenvalues --- 0.17806 0.18238 0.19576 0.20330 0.22108 Eigenvalues --- 0.22921 0.24295 0.25641 0.25752 0.26638 Eigenvalues --- 0.27537 0.28821 0.29082 0.31426 0.34196 Eigenvalues --- 0.34409 0.34435 0.34467 0.34541 0.34667 Eigenvalues --- 0.35083 0.36704 0.37975 0.38801 0.40866 Eigenvalues --- 0.42160 0.43640 0.43997 0.44450 0.50169 Eigenvalues --- 0.51242 0.51625 0.53924 0.57733 0.71899 Eigenvalues --- 0.77958 0.81674 0.99534 1.772201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 23.541716 Eigenvector: 1 R1 0.00589 R2 -0.00781 R3 -0.04937 R4 0.00456 R5 -0.02071 R6 -0.07289 R7 0.03122 R8 -0.02661 R9 0.01167 R10 0.01763 R11 -0.02581 R12 0.10150 R13 0.03145 R14 0.08652 R15 -0.07874 R16 0.02369 R17 0.06604 R18 -0.00379 R19 0.01958 R20 0.04866 R21 -0.04180 R22 -0.08518 R23 0.01884 R24 0.02275 R25 0.51407 R26 -0.11601 R27 0.26246 R28 0.24689 R29 0.00820 R30 0.00147 A1 0.02994 A2 0.01275 A3 0.00113 A4 -0.07958 A5 0.02294 A6 0.01130 A7 -0.00620 A8 0.01389 A9 -0.03232 A10 0.01281 A11 -0.01907 A12 0.02880 A13 -0.04423 A14 0.00314 A15 0.01894 A16 0.00119 A17 -0.02768 A18 0.04718 A19 -0.00858 A20 -0.06679 A21 -0.04171 A22 0.03174 A23 -0.01658 A24 0.10617 A25 -0.14738 A26 0.05539 A27 0.02340 A28 0.09465 A29 0.03733 A30 -0.05736 A31 0.04908 A32 -0.03869 A33 -0.07415 A34 -0.04667 A35 0.07960 A36 0.03349 A37 0.01472 A38 0.07879 A39 0.07806 A40 0.00080 A41 -0.01395 A42 0.10281 A43 -0.05169 A44 -0.20665 A45 0.03013 A46 -0.01770 A47 -0.11475 A48 -0.10052 A49 -0.01016 A50 0.22343 A51 0.01848 A52 -0.03632 D1 0.00899 D2 0.02913 D3 0.05236 D4 -0.06219 D5 -0.04205 D6 -0.01882 D7 -0.03948 D8 -0.01934 D9 0.00389 D10 0.03923 D11 0.05177 D12 0.07543 D13 -0.00501 D14 -0.00777 D15 -0.02126 D16 0.03376 D17 0.05989 D18 -0.01435 D19 0.01293 D20 0.03906 D21 -0.03518 D22 -0.01883 D23 0.00730 D24 -0.06694 D25 0.05304 D26 -0.04339 D27 0.06154 D28 -0.03488 D29 0.06607 D30 -0.03035 D31 -0.00733 D32 -0.02106 D33 0.04585 D34 -0.03062 D35 -0.04435 D36 0.02257 D37 0.01043 D38 -0.00330 D39 0.06361 D40 -0.03709 D41 0.01521 D42 0.02141 D43 -0.03411 D44 0.02295 D45 -0.00553 D46 0.03541 D47 0.09247 D48 0.06398 D49 -0.10224 D50 -0.04518 D51 -0.07366 D52 -0.19389 D53 -0.22993 D54 -0.16805 D55 0.07545 D56 0.02085 D57 -0.00795 D58 0.04130 D59 -0.01330 D60 -0.04210 D61 0.03488 D62 -0.01972 D63 -0.04852 D64 0.01202 D65 -0.06573 D66 -0.00927 D67 -0.05711 D68 -0.00728 D69 -0.06696 D70 -0.09050 D71 0.02882 D72 -0.16830 D73 -0.04580 D74 -0.01066 D75 -0.09939 D76 0.08153 D77 0.02439 D78 0.06277 DIIS coeff's: 1.95141 -1.07722 -0.29253 0.46472 0.14198 DIIS coeff's: -0.23716 0.06196 0.00899 -0.07827 0.07496 DIIS coeff's: 0.04690 -0.04178 -0.00386 -0.03125 0.01101 DIIS coeff's: 0.00262 -0.00250 Cosine: 0.940 > 0.500 Length: 1.275 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00708144 RMS(Int)= 0.00005606 Iteration 2 RMS(Cart)= 0.00006513 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89259 0.00008 0.00028 0.00001 0.00029 2.89289 R2 2.63118 0.00014 0.00030 0.00001 0.00031 2.63149 R3 2.71174 -0.00040 -0.00148 -0.00033 -0.00181 2.70992 R4 2.07373 0.00002 0.00027 -0.00001 0.00026 2.07399 R5 2.92438 -0.00005 -0.00087 0.00006 -0.00080 2.92357 R6 2.77517 0.00031 0.00085 -0.00014 0.00071 2.77588 R7 2.08826 -0.00013 0.00010 -0.00021 -0.00011 2.08815 R8 2.92384 0.00007 -0.00019 0.00025 0.00006 2.92391 R9 2.69480 0.00014 0.00053 -0.00012 0.00040 2.69520 R10 2.07843 -0.00006 0.00008 -0.00006 0.00002 2.07844 R11 2.91839 0.00003 0.00022 -0.00018 0.00004 2.91843 R12 2.66845 -0.00028 -0.00016 0.00005 -0.00011 2.66834 R13 2.07215 -0.00005 -0.00001 0.00001 0.00000 2.07216 R14 2.91811 -0.00028 -0.00133 0.00041 -0.00093 2.91719 R15 2.73043 0.00010 0.00154 -0.00045 0.00109 2.73152 R16 2.06583 -0.00006 -0.00008 0.00001 -0.00008 2.06575 R17 2.71972 -0.00066 -0.00061 -0.00019 -0.00080 2.71892 R18 2.06914 0.00009 0.00025 -0.00011 0.00014 2.06928 R19 2.05781 -0.00001 0.00004 0.00000 0.00004 2.05785 R20 1.83567 -0.00011 -0.00008 0.00002 -0.00006 1.83561 R21 1.92289 0.00009 0.00009 -0.00004 0.00005 1.92294 R22 1.92458 0.00019 0.00011 -0.00002 0.00009 1.92467 R23 1.83366 -0.00006 0.00013 -0.00005 0.00008 1.83374 R24 1.86041 0.00008 0.00010 0.00001 0.00012 1.86052 R25 3.06909 -0.00140 -0.00071 -0.00021 -0.00092 3.06817 R26 2.78326 0.00017 -0.00005 -0.00006 -0.00012 2.78314 R27 3.08022 -0.00035 0.00173 0.00027 0.00200 3.08222 R28 3.02140 -0.00006 -0.00122 0.00041 -0.00082 3.02058 R29 1.83548 0.00016 0.00017 -0.00001 0.00016 1.83564 R30 1.86948 -0.00036 -0.00041 -0.00015 -0.00056 1.86893 A1 1.89167 -0.00009 -0.00050 -0.00032 -0.00083 1.89084 A2 1.91469 0.00004 0.00038 0.00028 0.00065 1.91534 A3 1.92199 -0.00008 -0.00043 -0.00004 -0.00048 1.92151 A4 1.87920 0.00015 0.00053 -0.00014 0.00039 1.87960 A5 1.95182 -0.00004 -0.00038 -0.00023 -0.00060 1.95121 A6 1.90383 0.00003 0.00045 0.00045 0.00090 1.90473 A7 1.90352 0.00001 0.00075 -0.00014 0.00060 1.90413 A8 1.90558 -0.00003 -0.00013 -0.00007 -0.00020 1.90539 A9 1.86247 0.00007 -0.00007 0.00024 0.00016 1.86263 A10 1.91225 -0.00005 -0.00068 -0.00020 -0.00088 1.91138 A11 1.90241 0.00006 0.00072 0.00010 0.00082 1.90323 A12 1.97603 -0.00006 -0.00052 0.00009 -0.00044 1.97559 A13 1.93260 0.00006 0.00029 -0.00007 0.00023 1.93283 A14 1.93910 -0.00003 0.00066 -0.00031 0.00034 1.93944 A15 1.90586 -0.00000 0.00009 0.00014 0.00023 1.90610 A16 1.89305 0.00001 -0.00074 0.00025 -0.00049 1.89256 A17 1.85911 0.00006 0.00026 -0.00012 0.00014 1.85925 A18 1.93261 -0.00010 -0.00058 0.00010 -0.00048 1.93213 A19 1.95946 -0.00006 0.00004 -0.00011 -0.00007 1.95940 A20 1.91192 0.00014 0.00056 0.00001 0.00057 1.91249 A21 1.88509 0.00010 -0.00006 -0.00012 -0.00018 1.88491 A22 1.93434 -0.00001 0.00005 -0.00009 -0.00004 1.93430 A23 1.89572 0.00005 -0.00050 0.00032 -0.00018 1.89554 A24 1.87461 -0.00022 -0.00011 0.00000 -0.00011 1.87450 A25 1.99037 0.00030 0.00027 0.00027 0.00054 1.99091 A26 1.92171 -0.00004 -0.00011 -0.00009 -0.00021 1.92150 A27 1.86736 -0.00002 0.00008 0.00018 0.00026 1.86762 A28 1.95862 -0.00025 -0.00011 -0.00020 -0.00031 1.95831 A29 1.90857 -0.00009 0.00021 -0.00007 0.00015 1.90872 A30 1.80569 0.00008 -0.00039 -0.00011 -0.00049 1.80520 A31 1.97528 -0.00066 -0.00019 -0.00039 -0.00058 1.97470 A32 1.89260 0.00006 -0.00056 -0.00008 -0.00063 1.89197 A33 1.94576 0.00039 0.00054 0.00010 0.00064 1.94640 A34 1.91852 0.00038 0.00068 -0.00017 0.00052 1.91904 A35 1.83037 -0.00001 0.00016 0.00035 0.00050 1.83087 A36 1.89987 -0.00014 -0.00062 0.00022 -0.00040 1.89947 A37 1.89565 -0.00008 0.00036 -0.00054 -0.00019 1.89546 A38 1.92793 -0.00017 -0.00042 -0.00010 -0.00052 1.92741 A39 1.90824 -0.00022 -0.00015 -0.00055 -0.00070 1.90754 A40 1.88198 0.00001 -0.00036 -0.00005 -0.00041 1.88158 A41 1.89313 -0.00001 -0.00024 -0.00006 -0.00030 1.89283 A42 1.83848 -0.00025 -0.00010 0.00018 0.00009 1.83857 A43 2.00795 0.00011 0.00023 -0.00009 0.00013 2.00808 A44 2.18004 -0.00006 -0.00022 -0.00018 -0.00040 2.17964 A45 1.98108 0.00016 0.00226 0.00048 0.00274 1.98382 A46 1.81391 -0.00003 -0.00188 -0.00037 -0.00225 1.81166 A47 1.81662 -0.00017 -0.00102 0.00007 -0.00094 1.81567 A48 1.98897 0.00022 -0.00096 0.00013 -0.00083 1.98814 A49 2.02546 0.00001 -0.00132 -0.00048 -0.00180 2.02366 A50 1.81460 -0.00025 0.00288 0.00015 0.00303 1.81763 A51 1.89795 0.00008 -0.00146 0.00055 -0.00091 1.89703 A52 1.94427 0.00011 0.00146 -0.00063 0.00083 1.94510 D1 -3.07633 -0.00003 0.00044 0.00046 0.00090 -3.07543 D2 -0.98731 -0.00009 -0.00001 0.00009 0.00008 -0.98723 D3 1.15423 -0.00014 -0.00076 0.00030 -0.00047 1.15376 D4 -1.02890 0.00012 0.00100 0.00026 0.00126 -1.02764 D5 1.06011 0.00005 0.00055 -0.00011 0.00044 1.06055 D6 -3.08153 0.00001 -0.00021 0.00010 -0.00011 -3.08164 D7 1.06667 0.00013 0.00151 0.00097 0.00248 1.06916 D8 -3.12750 0.00007 0.00106 0.00060 0.00166 -3.12583 D9 -0.98595 0.00002 0.00031 0.00081 0.00112 -0.98484 D10 -3.06460 0.00007 0.00214 0.00009 0.00223 -3.06237 D11 1.14854 -0.00000 0.00168 0.00001 0.00169 1.15023 D12 -0.94265 -0.00012 0.00101 -0.00032 0.00069 -0.94196 D13 1.10039 -0.00002 -0.00103 0.00013 -0.00090 1.09949 D14 -3.12759 -0.00002 -0.00112 -0.00019 -0.00131 -3.12889 D15 -1.00622 0.00003 -0.00100 -0.00028 -0.00128 -1.00750 D16 0.93520 -0.00011 -0.00097 -0.00030 -0.00127 0.93393 D17 -1.16964 -0.00015 -0.00067 -0.00037 -0.00104 -1.17068 D18 2.97691 -0.00001 -0.00043 -0.00039 -0.00082 2.97608 D19 -1.14968 -0.00006 -0.00087 -0.00000 -0.00087 -1.15055 D20 3.02866 -0.00010 -0.00056 -0.00007 -0.00064 3.02802 D21 0.89202 0.00005 -0.00033 -0.00010 -0.00042 0.89160 D22 2.96244 0.00001 -0.00025 -0.00004 -0.00028 2.96216 D23 0.85760 -0.00003 0.00006 -0.00011 -0.00005 0.85755 D24 -1.27904 0.00012 0.00029 -0.00014 0.00016 -1.27888 D25 2.84922 -0.00017 -0.00221 -0.00175 -0.00396 2.84525 D26 0.78088 0.00006 -0.00143 -0.00130 -0.00272 0.77816 D27 -1.35035 -0.00020 -0.00178 -0.00209 -0.00387 -1.35422 D28 2.86450 0.00003 -0.00100 -0.00164 -0.00263 2.86187 D29 0.77717 -0.00020 -0.00170 -0.00206 -0.00376 0.77342 D30 -1.29116 0.00002 -0.00092 -0.00160 -0.00252 -1.29368 D31 -0.86833 0.00003 0.00045 -0.00024 0.00021 -0.86813 D32 1.28856 0.00007 0.00094 -0.00043 0.00052 1.28908 D33 -2.95795 -0.00006 0.00108 -0.00049 0.00059 -2.95736 D34 1.26367 0.00005 0.00096 -0.00050 0.00046 1.26413 D35 -2.86262 0.00009 0.00146 -0.00069 0.00077 -2.86185 D36 -0.82594 -0.00004 0.00159 -0.00075 0.00084 -0.82510 D37 -2.93861 -0.00003 0.00003 -0.00031 -0.00028 -2.93890 D38 -0.78172 0.00000 0.00052 -0.00050 0.00003 -0.78169 D39 1.25496 -0.00012 0.00066 -0.00056 0.00010 1.25506 D40 -1.10614 -0.00001 0.01409 -0.00245 0.01164 -1.09450 D41 3.04900 -0.00008 0.01381 -0.00234 0.01147 3.06047 D42 1.01493 -0.00010 0.01426 -0.00241 0.01185 1.02678 D43 -1.35377 0.00007 -0.00031 0.00070 0.00038 -1.35338 D44 0.86586 -0.00006 -0.00034 0.00056 0.00022 0.86607 D45 2.81676 0.00000 -0.00081 0.00048 -0.00032 2.81644 D46 2.78511 -0.00005 -0.00110 0.00083 -0.00027 2.78484 D47 -1.27845 -0.00018 -0.00113 0.00069 -0.00044 -1.27889 D48 0.67246 -0.00012 -0.00160 0.00061 -0.00098 0.67148 D49 0.72964 0.00019 -0.00069 0.00068 -0.00000 0.72964 D50 2.94927 0.00006 -0.00072 0.00055 -0.00017 2.94910 D51 -1.38302 0.00012 -0.00118 0.00047 -0.00071 -1.38373 D52 -0.89498 0.00038 0.00215 0.00052 0.00267 -0.89231 D53 1.27662 0.00038 0.00263 0.00033 0.00296 1.27957 D54 -2.93826 0.00031 0.00198 0.00066 0.00265 -2.93562 D55 2.77737 -0.00016 0.00363 0.00067 0.00430 2.78168 D56 -1.37234 -0.00007 0.00399 0.00014 0.00412 -1.36822 D57 0.71895 0.00003 0.00320 0.00041 0.00361 0.72256 D58 0.57698 -0.00014 0.00366 0.00074 0.00440 0.58138 D59 2.71045 -0.00006 0.00402 0.00021 0.00423 2.71467 D60 -1.48145 0.00005 0.00322 0.00049 0.00371 -1.47774 D61 -1.41623 -0.00005 0.00407 0.00103 0.00510 -1.41113 D62 0.71725 0.00004 0.00442 0.00050 0.00492 0.72217 D63 2.80854 0.00015 0.00363 0.00077 0.00440 2.81294 D64 -1.00216 -0.00005 0.00034 -0.00044 -0.00010 -1.00225 D65 1.23503 0.00012 0.00052 -0.00030 0.00021 1.23524 D66 -2.99277 -0.00005 0.00049 -0.00055 -0.00006 -2.99283 D67 1.07605 -0.00009 -0.00442 -0.00008 -0.00450 1.07155 D68 -1.04289 0.00002 -0.00408 0.00042 -0.00366 -1.04655 D69 -3.08259 0.00000 -0.00376 0.00005 -0.00371 -3.08630 D70 2.62767 0.00020 -0.00537 -0.00270 -0.00806 2.61960 D71 0.45748 -0.00015 -0.00421 -0.00289 -0.00709 0.45038 D72 -1.43762 0.00020 -0.00633 -0.00294 -0.00928 -1.44689 D73 1.97901 0.00041 0.01970 0.00718 0.02689 2.00590 D74 -0.18608 0.00010 0.01881 0.00676 0.02556 -0.16051 D75 -2.40759 0.00013 0.01896 0.00718 0.02613 -2.38146 D76 0.34740 -0.00014 0.01325 0.00399 0.01724 0.36465 D77 2.53739 -0.00006 0.01450 0.00436 0.01886 2.55626 D78 -1.54718 0.00004 0.01466 0.00432 0.01897 -1.52821 Item Value Threshold Converged? Maximum Force 0.001405 0.002500 YES RMS Force 0.000193 0.001667 YES Maximum Displacement 0.050934 0.010000 NO RMS Displacement 0.007103 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530850 0.000000 3 C 2.507348 1.547088 0.000000 4 C 2.904460 2.546198 1.547265 0.000000 5 C 2.429279 2.940671 2.567073 1.544368 0.000000 6 C 3.075152 3.811829 3.284083 2.590918 1.543710 7 O 1.392522 2.371489 3.723860 4.167274 3.611994 8 N 2.445025 1.468934 2.463631 3.010346 3.514530 9 O 2.987759 2.453138 1.426238 2.413280 3.062684 10 O 3.626207 3.064206 2.419088 1.412025 2.435070 11 O 1.434028 2.425475 2.876960 2.451180 1.445457 12 O 3.305176 4.478865 4.369389 3.838380 2.489771 13 P 4.255313 5.556803 5.605083 4.811999 3.289911 14 O 5.388787 6.778123 6.885026 6.205628 4.705896 15 O 5.069176 6.105776 5.838515 4.683693 3.323900 16 O 3.705853 5.061045 5.467535 4.738825 3.237863 17 H 1.097508 2.168528 2.752891 3.249573 2.669829 18 H 2.130234 1.105001 2.174923 3.491327 3.907794 19 H 3.455823 2.173248 1.099866 2.138210 3.476527 20 H 3.839340 3.474461 2.155195 1.096538 2.160583 21 H 3.297083 3.819720 3.461804 2.137198 1.093149 22 H 4.116004 4.707450 3.929046 2.970704 2.156233 23 H 3.052250 3.585116 2.941415 2.737192 2.191394 24 H 1.935362 3.224294 4.432794 4.701645 3.849310 25 H 3.324426 2.058367 2.813920 3.579617 4.362595 26 H 2.522418 2.045427 3.337346 3.807478 3.980778 27 H 3.357188 2.638158 1.962609 3.261220 3.940323 28 H 3.205748 2.587428 2.467725 1.923225 2.670883 29 H 5.960898 7.015565 6.686688 5.533060 4.224268 30 H 2.811744 4.111639 4.588940 3.940632 2.522775 6 7 8 9 10 6 C 0.000000 7 O 4.281968 0.000000 8 N 4.759158 2.767709 0.000000 9 O 3.068559 4.262374 3.722714 0.000000 10 O 3.791521 4.620234 2.813303 3.628897 0.000000 11 O 2.481693 2.282398 2.855803 3.538768 3.003376 12 O 1.438789 4.170564 5.424224 4.106833 4.921388 13 P 2.716288 4.802952 6.211445 5.591752 5.591812 14 O 3.898695 5.772142 7.518601 6.692792 7.051566 15 O 2.928498 5.815238 6.597675 5.948378 5.273359 16 O 3.372965 3.895740 5.415642 5.795154 5.225345 17 H 2.716988 2.068474 3.400105 2.666764 4.279591 18 H 4.527459 2.638887 2.158078 2.628100 4.077034 19 H 4.275590 4.523611 2.635814 2.086382 2.516896 20 H 2.693097 5.167192 4.030492 2.542756 2.030344 21 H 2.167237 4.283369 4.073303 4.078832 2.504587 22 H 1.095015 5.333524 5.557897 3.681168 4.060922 23 H 1.088966 4.330916 4.774349 2.293646 4.111952 24 H 4.301026 0.971363 3.677940 4.812851 5.234309 25 H 5.570494 3.595001 1.017577 4.051672 3.250695 26 H 5.201431 2.301238 1.018491 4.476651 3.601880 27 H 3.938642 4.453214 3.933546 0.970373 4.341012 28 H 4.143665 3.978504 1.973835 3.832599 0.984546 29 H 3.626707 6.698175 7.556212 6.681352 6.153128 30 H 2.987546 3.073878 4.426968 5.044417 4.395425 11 12 13 14 15 11 O 0.000000 12 O 2.762809 0.000000 13 P 3.356208 1.623603 0.000000 14 O 4.689236 2.593204 1.472774 0.000000 15 O 3.885502 2.561204 1.631041 2.603207 0.000000 16 O 2.712549 2.539566 1.598425 2.604626 2.547402 17 H 2.071871 2.803373 4.030392 4.997887 4.997822 18 H 3.352164 5.088856 6.279573 7.378388 6.983582 19 H 3.818423 5.437557 6.640462 7.950375 6.747860 20 H 3.377595 4.105328 5.136683 6.471243 4.784855 21 H 2.004572 2.913557 3.195233 4.660725 2.792591 22 H 3.366620 2.084331 2.995680 4.093408 2.658197 23 H 2.960134 2.015383 3.562134 4.557678 3.957339 24 H 2.501782 3.865048 4.297814 5.101560 5.491148 25 H 3.845151 6.331504 7.193753 8.502735 7.534353 26 H 2.982407 5.624890 6.248472 7.480643 6.786440 27 H 4.197552 4.832057 6.351014 7.376689 6.835880 28 H 2.726269 5.089576 5.707878 7.154933 5.601858 29 H 4.830324 3.159596 2.149275 2.581007 0.971378 30 H 1.760015 2.481709 2.165420 3.378819 2.964386 16 17 18 19 20 16 O 0.000000 17 H 3.849240 0.000000 18 H 5.834164 2.435217 0.000000 19 H 6.457764 3.788958 2.587744 0.000000 20 H 5.357719 3.964436 4.288333 2.520292 0.000000 21 H 3.060610 3.657147 4.856710 4.221856 2.582695 22 H 3.914436 3.800864 5.462658 4.785432 2.701645 23 H 4.219110 2.427208 4.083304 3.922721 2.746556 24 H 3.350103 2.287789 3.493723 5.326836 5.647296 25 H 6.432090 4.175795 2.378986 2.590537 4.478624 26 H 5.247384 3.554920 2.538102 3.625656 4.877026 27 H 6.496804 2.991492 2.398544 2.330059 3.437560 28 H 5.090931 4.049209 3.608669 2.589923 2.818345 29 H 3.280055 5.796309 7.861408 7.592293 5.516612 30 H 0.988993 3.126384 4.923484 5.555623 4.679971 21 22 23 24 25 21 H 0.000000 22 H 2.367616 0.000000 23 H 3.063227 1.776151 0.000000 24 H 4.433192 5.347023 4.444382 0.000000 25 H 4.925652 6.322741 5.475275 4.545890 0.000000 26 H 4.469677 6.075877 5.289052 3.182230 1.645189 27 H 4.979540 4.599127 3.079836 5.059648 4.091780 28 H 2.828267 4.615705 4.444218 4.663598 2.480750 29 H 3.710658 3.187891 4.575122 6.315372 8.487132 30 H 2.498276 3.691255 3.765118 2.701110 5.443254 26 27 28 29 30 26 H 0.000000 27 H 4.643460 0.000000 28 H 2.684901 4.419955 0.000000 29 H 7.750114 7.565079 6.534869 0.000000 30 H 4.285014 5.725967 4.182151 3.838622 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196358 1.232064 0.497591 2 6 0 2.629927 0.705024 0.394586 3 6 0 2.614801 -0.835043 0.541026 4 6 0 1.631218 -1.471960 -0.469384 5 6 0 0.242939 -0.796020 -0.440100 6 6 0 -0.639560 -1.221673 0.752819 7 8 0 1.218187 2.606942 0.277701 8 7 0 3.184208 1.067823 -0.916489 9 8 0 2.223560 -1.222386 1.856721 10 8 0 2.186850 -1.421635 -1.766517 11 8 0 0.387602 0.639509 -0.527704 12 8 0 -1.690435 -0.282521 1.042245 13 15 0 -2.883232 0.121194 0.017385 14 8 0 -4.138558 0.496719 0.689845 15 8 0 -3.018152 -1.181300 -0.955035 16 8 0 -2.228685 1.240390 -0.917456 17 1 0 0.772636 0.982992 1.478890 18 1 0 3.190903 1.142181 1.240297 19 1 0 3.611903 -1.231379 0.299347 20 1 0 1.511186 -2.529319 -0.204847 21 1 0 -0.260019 -1.058017 -1.374640 22 1 0 -1.067588 -2.205205 0.532557 23 1 0 -0.061817 -1.287945 1.673509 24 1 0 0.322161 2.956676 0.413236 25 1 0 4.198279 0.983758 -0.909045 26 1 0 2.953634 2.038249 -1.122482 27 1 0 2.881781 -0.884832 2.484754 28 1 0 2.459866 -0.484713 -1.896787 29 1 0 -3.889911 -1.585989 -0.814183 30 1 0 -1.241034 1.190784 -0.903594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8727481 0.3066175 0.2821719 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1503.3488817222 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00153195 A.U. after 10 cycles Convg = 0.4740D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001215914 RMS 0.000170763 Step number 52 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D+00 RLast= 6.38D-02 DXMaxT set to 8.33D-01 Eigenvalues --- -23.71917 0.00123 0.00283 0.00361 0.00590 Eigenvalues --- 0.00665 0.00821 0.01065 0.01346 0.01461 Eigenvalues --- 0.02495 0.03205 0.03448 0.03850 0.04296 Eigenvalues --- 0.04827 0.04866 0.05103 0.05493 0.05538 Eigenvalues --- 0.05719 0.05858 0.06078 0.06283 0.06564 Eigenvalues --- 0.07102 0.07180 0.07669 0.09185 0.09514 Eigenvalues --- 0.09783 0.11062 0.11518 0.12618 0.13918 Eigenvalues --- 0.14543 0.14921 0.15227 0.16009 0.16066 Eigenvalues --- 0.16136 0.16464 0.16774 0.17124 0.17688 Eigenvalues --- 0.18196 0.18443 0.19545 0.20317 0.22268 Eigenvalues --- 0.23252 0.24523 0.25607 0.25845 0.26647 Eigenvalues --- 0.27505 0.29003 0.29141 0.31537 0.33960 Eigenvalues --- 0.34402 0.34421 0.34469 0.34510 0.34673 Eigenvalues --- 0.35048 0.35674 0.37100 0.38098 0.40921 Eigenvalues --- 0.41736 0.43293 0.43999 0.44391 0.50240 Eigenvalues --- 0.51257 0.51626 0.53545 0.57478 0.74023 Eigenvalues --- 0.76414 0.88400 0.99572 1.662481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 23.719172 Eigenvector: 1 R1 0.00639 R2 -0.00713 R3 -0.05284 R4 0.00486 R5 -0.02162 R6 -0.07165 R7 0.03080 R8 -0.02657 R9 0.01296 R10 0.01747 R11 -0.02564 R12 0.10095 R13 0.03151 R14 0.08521 R15 -0.07828 R16 0.02363 R17 0.06224 R18 -0.00321 R19 0.01973 R20 0.04849 R21 -0.04171 R22 -0.08503 R23 0.01878 R24 0.02339 R25 0.51159 R26 -0.11644 R27 0.26471 R28 0.24770 R29 0.00939 R30 -0.00112 A1 0.02949 A2 0.01327 A3 0.00063 A4 -0.07954 A5 0.02309 A6 0.01163 A7 -0.00597 A8 0.01388 A9 -0.03230 A10 0.01247 A11 -0.01886 A12 0.02878 A13 -0.04428 A14 0.00304 A15 0.01916 A16 0.00120 A17 -0.02760 A18 0.04705 A19 -0.00911 A20 -0.06665 A21 -0.04157 A22 0.03196 A23 -0.01646 A24 0.10611 A25 -0.14723 A26 0.05564 A27 0.02352 A28 0.09421 A29 0.03746 A30 -0.05750 A31 0.04551 A32 -0.03878 A33 -0.07279 A34 -0.04495 A35 0.08062 A36 0.03306 A37 0.01456 A38 0.07859 A39 0.07768 A40 0.00103 A41 -0.01423 A42 0.10232 A43 -0.05170 A44 -0.20974 A45 0.03120 A46 -0.01806 A47 -0.11664 A48 -0.10040 A49 -0.00997 A50 0.22440 A51 0.01895 A52 -0.03564 D1 0.00890 D2 0.02876 D3 0.05198 D4 -0.06220 D5 -0.04234 D6 -0.01912 D7 -0.03906 D8 -0.01919 D9 0.00402 D10 0.04019 D11 0.05229 D12 0.07542 D13 -0.00527 D14 -0.00831 D15 -0.02148 D16 0.03342 D17 0.05965 D18 -0.01453 D19 0.01266 D20 0.03890 D21 -0.03528 D22 -0.01899 D23 0.00725 D24 -0.06693 D25 0.05252 D26 -0.04352 D27 0.06107 D28 -0.03497 D29 0.06557 D30 -0.03047 D31 -0.00719 D32 -0.02094 D33 0.04605 D34 -0.03061 D35 -0.04436 D36 0.02263 D37 0.01034 D38 -0.00341 D39 0.06357 D40 -0.03739 D41 0.01503 D42 0.02124 D43 -0.03401 D44 0.02281 D45 -0.00566 D46 0.03554 D47 0.09237 D48 0.06390 D49 -0.10219 D50 -0.04536 D51 -0.07383 D52 -0.19370 D53 -0.23019 D54 -0.16812 D55 0.07549 D56 0.02067 D57 -0.00782 D58 0.04118 D59 -0.01363 D60 -0.04212 D61 0.03516 D62 -0.01965 D63 -0.04814 D64 0.01187 D65 -0.06583 D66 -0.00957 D67 -0.05795 D68 -0.00686 D69 -0.06748 D70 -0.09017 D71 0.02873 D72 -0.16872 D73 -0.04403 D74 -0.01027 D75 -0.09992 D76 0.08137 D77 0.02448 D78 0.06376 DIIS coeff's: 2.16337 -0.83192 -1.11895 0.88378 0.31336 DIIS coeff's: -0.45697 -0.00679 0.11540 -0.13035 0.08053 DIIS coeff's: 0.04428 -0.07388 0.01579 0.00082 0.01272 DIIS coeff's: 0.00338 0.00223 -0.01681 Cosine: 0.953 > 0.500 Length: 1.109 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01058185 RMS(Int)= 0.00013390 Iteration 2 RMS(Cart)= 0.00015010 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89289 0.00007 0.00031 0.00008 0.00039 2.89328 R2 2.63149 0.00018 0.00090 -0.00010 0.00079 2.63228 R3 2.70992 -0.00014 -0.00221 0.00003 -0.00218 2.70774 R4 2.07399 -0.00002 0.00027 -0.00008 0.00019 2.07418 R5 2.92357 0.00006 -0.00085 0.00032 -0.00053 2.92304 R6 2.77588 0.00023 0.00096 0.00021 0.00117 2.77706 R7 2.08815 -0.00010 -0.00025 -0.00010 -0.00034 2.08780 R8 2.92391 0.00004 0.00035 -0.00017 0.00018 2.92409 R9 2.69520 0.00004 0.00033 0.00008 0.00041 2.69561 R10 2.07844 -0.00005 -0.00003 -0.00001 -0.00004 2.07841 R11 2.91843 0.00002 -0.00017 0.00018 0.00001 2.91844 R12 2.66834 -0.00027 -0.00015 -0.00007 -0.00022 2.66812 R13 2.07216 -0.00005 0.00002 -0.00001 0.00002 2.07217 R14 2.91719 -0.00009 -0.00014 0.00001 -0.00012 2.91707 R15 2.73152 -0.00004 0.00089 -0.00022 0.00067 2.73219 R16 2.06575 -0.00007 -0.00025 0.00009 -0.00017 2.06558 R17 2.71892 -0.00033 -0.00089 -0.00019 -0.00108 2.71784 R18 2.06928 0.00004 0.00015 -0.00000 0.00015 2.06943 R19 2.05785 -0.00002 -0.00003 0.00005 0.00002 2.05787 R20 1.83561 -0.00008 0.00004 -0.00000 0.00004 1.83565 R21 1.92294 0.00008 -0.00005 0.00011 0.00006 1.92300 R22 1.92467 0.00017 0.00007 0.00010 0.00017 1.92484 R23 1.83374 -0.00007 0.00005 -0.00005 0.00000 1.83374 R24 1.86052 0.00002 0.00033 -0.00007 0.00026 1.86078 R25 3.06817 -0.00122 -0.00085 -0.00050 -0.00135 3.06681 R26 2.78314 0.00021 -0.00016 -0.00002 -0.00018 2.78296 R27 3.08222 -0.00084 0.00197 -0.00019 0.00178 3.08400 R28 3.02058 0.00028 -0.00053 0.00057 0.00003 3.02062 R29 1.83564 0.00007 0.00033 -0.00013 0.00020 1.83584 R30 1.86893 -0.00019 -0.00054 -0.00010 -0.00064 1.86829 A1 1.89084 -0.00000 -0.00054 0.00026 -0.00028 1.89057 A2 1.91534 -0.00002 0.00039 -0.00002 0.00036 1.91570 A3 1.92151 -0.00004 -0.00095 0.00040 -0.00055 1.92096 A4 1.87960 0.00012 0.00046 -0.00020 0.00026 1.87986 A5 1.95121 -0.00006 -0.00047 -0.00025 -0.00072 1.95049 A6 1.90473 0.00001 0.00116 -0.00020 0.00095 1.90568 A7 1.90413 -0.00001 0.00015 0.00005 0.00020 1.90432 A8 1.90539 -0.00003 -0.00034 0.00016 -0.00018 1.90520 A9 1.86263 0.00008 0.00030 0.00008 0.00039 1.86302 A10 1.91138 -0.00001 -0.00058 0.00007 -0.00052 1.91086 A11 1.90323 0.00003 0.00113 -0.00040 0.00074 1.90396 A12 1.97559 -0.00006 -0.00061 0.00004 -0.00057 1.97502 A13 1.93283 0.00004 0.00018 -0.00009 0.00008 1.93291 A14 1.93944 -0.00002 0.00032 -0.00005 0.00027 1.93971 A15 1.90610 -0.00000 0.00057 -0.00020 0.00037 1.90646 A16 1.89256 0.00004 -0.00025 -0.00003 -0.00028 1.89228 A17 1.85925 0.00004 -0.00022 0.00008 -0.00014 1.85911 A18 1.93213 -0.00009 -0.00062 0.00031 -0.00031 1.93182 A19 1.95940 -0.00001 0.00001 -0.00003 -0.00002 1.95938 A20 1.91249 0.00006 0.00049 -0.00039 0.00009 1.91258 A21 1.88491 0.00009 -0.00040 0.00018 -0.00022 1.88469 A22 1.93430 -0.00000 -0.00009 0.00018 0.00009 1.93439 A23 1.89554 0.00004 -0.00000 0.00009 0.00009 1.89563 A24 1.87450 -0.00019 -0.00002 -0.00003 -0.00005 1.87446 A25 1.99091 0.00025 0.00025 0.00007 0.00031 1.99122 A26 1.92150 -0.00004 -0.00029 0.00021 -0.00007 1.92143 A27 1.86762 -0.00001 0.00045 -0.00003 0.00043 1.86805 A28 1.95831 -0.00018 -0.00013 -0.00007 -0.00020 1.95811 A29 1.90872 -0.00010 0.00015 -0.00047 -0.00031 1.90840 A30 1.80520 0.00008 -0.00047 0.00029 -0.00017 1.80502 A31 1.97470 -0.00034 -0.00002 -0.00015 -0.00016 1.97454 A32 1.89197 0.00006 -0.00102 0.00039 -0.00062 1.89135 A33 1.94640 0.00026 0.00048 -0.00021 0.00027 1.94667 A34 1.91904 0.00023 0.00096 -0.00043 0.00053 1.91957 A35 1.83087 -0.00011 -0.00015 0.00036 0.00020 1.83107 A36 1.89947 -0.00010 -0.00021 0.00002 -0.00018 1.89929 A37 1.89546 -0.00005 -0.00025 0.00005 -0.00020 1.89526 A38 1.92741 -0.00013 -0.00050 0.00010 -0.00040 1.92701 A39 1.90754 -0.00017 -0.00072 -0.00006 -0.00078 1.90677 A40 1.88158 -0.00001 -0.00045 -0.00017 -0.00062 1.88096 A41 1.89283 0.00001 -0.00019 -0.00008 -0.00026 1.89257 A42 1.83857 -0.00027 0.00009 -0.00060 -0.00051 1.83806 A43 2.00808 0.00013 0.00045 -0.00023 0.00021 2.00829 A44 2.17964 0.00028 0.00109 -0.00038 0.00071 2.18034 A45 1.98382 0.00010 0.00296 0.00079 0.00375 1.98757 A46 1.81166 0.00000 -0.00248 -0.00084 -0.00332 1.80834 A47 1.81567 -0.00008 -0.00096 -0.00035 -0.00131 1.81436 A48 1.98814 0.00025 -0.00052 0.00019 -0.00033 1.98781 A49 2.02366 -0.00002 -0.00251 -0.00058 -0.00309 2.02057 A50 1.81763 -0.00030 0.00349 0.00072 0.00421 1.82184 A51 1.89703 0.00008 -0.00086 0.00036 -0.00050 1.89653 A52 1.94510 -0.00008 0.00003 -0.00055 -0.00052 1.94458 D1 -3.07543 -0.00002 -0.00001 -0.00004 -0.00005 -3.07548 D2 -0.98723 -0.00006 -0.00084 0.00016 -0.00067 -0.98791 D3 1.15376 -0.00009 -0.00160 0.00036 -0.00124 1.15253 D4 -1.02764 0.00010 0.00044 -0.00014 0.00030 -1.02734 D5 1.06055 0.00007 -0.00038 0.00006 -0.00032 1.06024 D6 -3.08164 0.00003 -0.00114 0.00026 -0.00088 -3.08252 D7 1.06916 0.00008 0.00152 -0.00016 0.00136 1.07052 D8 -3.12583 0.00005 0.00070 0.00005 0.00074 -3.12509 D9 -0.98484 0.00001 -0.00006 0.00024 0.00018 -0.98466 D10 -3.06237 0.00002 0.00170 0.00046 0.00216 -3.06022 D11 1.15023 -0.00003 0.00128 0.00045 0.00174 1.15197 D12 -0.94196 -0.00008 -0.00015 0.00098 0.00082 -0.94113 D13 1.09949 0.00000 -0.00032 0.00012 -0.00020 1.09929 D14 -3.12889 0.00006 -0.00050 0.00031 -0.00018 -3.12908 D15 -1.00750 0.00006 -0.00011 -0.00022 -0.00034 -1.00784 D16 0.93393 -0.00007 -0.00065 -0.00006 -0.00071 0.93322 D17 -1.17068 -0.00013 -0.00067 0.00008 -0.00058 -1.17126 D18 2.97608 0.00000 -0.00048 -0.00014 -0.00061 2.97547 D19 -1.15055 -0.00002 0.00002 -0.00032 -0.00030 -1.15085 D20 3.02802 -0.00008 0.00001 -0.00018 -0.00017 3.02786 D21 0.89160 0.00005 0.00020 -0.00040 -0.00020 0.89140 D22 2.96216 0.00003 0.00042 -0.00015 0.00027 2.96242 D23 0.85755 -0.00003 0.00041 -0.00001 0.00040 0.85794 D24 -1.27888 0.00010 0.00060 -0.00023 0.00037 -1.27851 D25 2.84525 -0.00013 -0.00575 -0.00057 -0.00632 2.83893 D26 0.77816 0.00006 -0.00445 -0.00039 -0.00485 0.77331 D27 -1.35422 -0.00017 -0.00613 -0.00038 -0.00650 -1.36073 D28 2.86187 0.00003 -0.00483 -0.00020 -0.00503 2.85684 D29 0.77342 -0.00017 -0.00551 -0.00081 -0.00632 0.76709 D30 -1.29368 0.00002 -0.00421 -0.00063 -0.00485 -1.29852 D31 -0.86813 0.00003 0.00020 0.00021 0.00041 -0.86772 D32 1.28908 0.00007 0.00044 0.00014 0.00058 1.28966 D33 -2.95736 -0.00007 0.00046 -0.00001 0.00045 -2.95691 D34 1.26413 0.00005 0.00054 0.00006 0.00060 1.26473 D35 -2.86185 0.00009 0.00078 -0.00001 0.00077 -2.86108 D36 -0.82510 -0.00005 0.00080 -0.00015 0.00064 -0.82446 D37 -2.93890 -0.00001 -0.00045 0.00045 0.00001 -2.93889 D38 -0.78169 0.00003 -0.00021 0.00038 0.00018 -0.78151 D39 1.25506 -0.00011 -0.00019 0.00024 0.00005 1.25511 D40 -1.09450 -0.00005 0.00731 -0.00458 0.00274 -1.09176 D41 3.06047 -0.00011 0.00706 -0.00440 0.00266 3.06313 D42 1.02678 -0.00013 0.00782 -0.00466 0.00317 1.02995 D43 -1.35338 0.00002 -0.00027 -0.00005 -0.00032 -1.35371 D44 0.86607 -0.00006 -0.00049 0.00009 -0.00041 0.86567 D45 2.81644 -0.00000 -0.00094 0.00052 -0.00042 2.81601 D46 2.78484 -0.00005 -0.00084 0.00034 -0.00050 2.78434 D47 -1.27889 -0.00014 -0.00106 0.00048 -0.00058 -1.27947 D48 0.67148 -0.00008 -0.00151 0.00091 -0.00060 0.67087 D49 0.72964 0.00016 -0.00076 0.00021 -0.00055 0.72909 D50 2.94910 0.00007 -0.00098 0.00035 -0.00063 2.94847 D51 -1.38373 0.00013 -0.00143 0.00078 -0.00065 -1.38438 D52 -0.89231 0.00035 0.00473 0.00097 0.00571 -0.88661 D53 1.27957 0.00039 0.00503 0.00079 0.00582 1.28539 D54 -2.93562 0.00031 0.00495 0.00099 0.00594 -2.92967 D55 2.78168 -0.00016 0.00142 0.00060 0.00203 2.78370 D56 -1.36822 -0.00005 0.00192 0.00024 0.00215 -1.36606 D57 0.72256 0.00003 0.00130 0.00039 0.00169 0.72425 D58 0.58138 -0.00015 0.00172 0.00031 0.00204 0.58342 D59 2.71467 -0.00004 0.00222 -0.00006 0.00216 2.71684 D60 -1.47774 0.00004 0.00160 0.00010 0.00170 -1.47603 D61 -1.41113 -0.00008 0.00227 0.00028 0.00255 -1.40858 D62 0.72217 0.00003 0.00277 -0.00009 0.00268 0.72484 D63 2.81294 0.00011 0.00215 0.00007 0.00222 2.81516 D64 -1.00225 -0.00002 0.00017 -0.00013 0.00004 -1.00221 D65 1.23524 0.00013 0.00017 0.00008 0.00025 1.23549 D66 -2.99283 -0.00003 0.00001 -0.00034 -0.00033 -2.99315 D67 1.07155 -0.00003 -0.00652 0.00065 -0.00587 1.06568 D68 -1.04655 -0.00004 -0.00591 0.00055 -0.00535 -1.05190 D69 -3.08630 0.00002 -0.00604 0.00054 -0.00550 -3.09180 D70 2.61960 0.00018 -0.00949 -0.00288 -0.01236 2.60724 D71 0.45038 -0.00019 -0.00887 -0.00300 -0.01187 0.43852 D72 -1.44689 0.00016 -0.01147 -0.00337 -0.01484 -1.46173 D73 2.00590 0.00035 0.03167 0.00876 0.04044 2.04634 D74 -0.16051 0.00007 0.03004 0.00825 0.03830 -0.12222 D75 -2.38146 0.00016 0.03098 0.00833 0.03930 -2.34216 D76 0.36465 -0.00014 0.02630 0.00407 0.03037 0.39502 D77 2.55626 -0.00008 0.02772 0.00444 0.03216 2.58842 D78 -1.52821 -0.00002 0.02813 0.00486 0.03298 -1.49523 Item Value Threshold Converged? Maximum Force 0.001216 0.002500 YES RMS Force 0.000171 0.001667 YES Maximum Displacement 0.078481 0.010000 NO RMS Displacement 0.010629 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531056 0.000000 3 C 2.507460 1.546806 0.000000 4 C 2.904270 2.546113 1.547359 0.000000 5 C 2.428770 2.940482 2.567141 1.544371 0.000000 6 C 3.074847 3.811802 3.284589 2.591130 1.543645 7 O 1.392942 2.371755 3.724086 4.167543 3.612174 8 N 2.445535 1.469556 2.463450 3.010210 3.514496 9 O 2.988581 2.453300 1.426456 2.413284 3.062946 10 O 3.626247 3.064564 2.419153 1.411906 2.435054 11 O 1.432876 2.425028 2.876862 2.451407 1.445812 12 O 3.306116 4.479884 4.370480 3.838249 2.489112 13 P 4.251404 5.553247 5.602678 4.808919 3.286446 14 O 5.396172 6.784154 6.888305 6.204120 4.704216 15 O 5.049622 6.084757 5.820111 4.662655 3.302403 16 O 3.696902 5.056745 5.469345 4.747797 3.247309 17 H 1.097610 2.168382 2.753333 3.250087 2.670262 18 H 2.130574 1.104819 2.175088 3.491474 3.907767 19 H 3.456047 2.173255 1.099845 2.138171 3.476497 20 H 3.839047 3.474183 2.155119 1.096546 2.160657 21 H 3.296192 3.819484 3.461968 2.137458 1.093060 22 H 4.115432 4.706502 3.928067 2.969459 2.155775 23 H 3.051433 3.585024 2.942635 2.738349 2.191537 24 H 1.935610 3.224456 4.433068 4.702380 3.850139 25 H 3.324011 2.058667 2.816603 3.583590 4.365155 26 H 2.520352 2.045504 3.336347 3.804792 3.976948 27 H 3.356212 2.637007 1.962626 3.261255 3.939744 28 H 3.206528 2.585929 2.464904 1.922864 2.673416 29 H 5.951724 7.006289 6.683837 5.523699 4.213032 30 H 2.808098 4.110543 4.591981 3.947260 2.530703 6 7 8 9 10 6 C 0.000000 7 O 4.282208 0.000000 8 N 4.759369 2.768275 0.000000 9 O 3.069337 4.263349 3.723118 0.000000 10 O 3.791497 4.620761 2.813387 3.628828 0.000000 11 O 2.481761 2.282015 2.855719 3.539099 3.003870 12 O 1.438217 4.172103 5.425060 4.108877 4.920749 13 P 2.715643 4.799083 6.206909 5.591445 5.587434 14 O 3.897864 5.782489 7.522927 6.698303 7.048003 15 O 2.920636 5.795517 6.571756 5.937239 5.246900 16 O 3.378982 3.881073 5.414259 5.795121 5.237280 17 H 2.717644 2.068424 3.400529 2.667897 4.280175 18 H 4.527883 2.638687 2.158090 2.629039 4.077315 19 H 4.276005 4.523894 2.635574 2.086335 2.516816 20 H 2.693317 5.167386 4.030293 2.542171 2.030214 21 H 2.166883 4.283077 4.073088 4.079117 2.504820 22 H 1.095093 5.333820 5.557167 3.680188 4.059536 23 H 1.088977 4.330299 4.774763 2.295141 4.112877 24 H 4.301441 0.971383 3.678929 4.813511 5.235565 25 H 5.572799 3.592516 1.017607 4.053802 3.256057 26 H 5.198187 2.299671 1.018582 4.476522 3.599415 27 H 3.938497 4.452087 3.933131 0.970375 4.341195 28 H 4.145576 3.980016 1.971723 3.830491 0.984681 29 H 3.638159 6.683969 7.535577 6.692207 6.130846 30 H 2.994746 3.065980 4.425961 5.047879 4.402117 11 12 13 14 15 11 O 0.000000 12 O 2.762916 0.000000 13 P 3.351679 1.622888 0.000000 14 O 4.692092 2.595674 1.472678 0.000000 15 O 3.862351 2.558049 1.631982 2.603657 0.000000 16 O 2.713022 2.537712 1.598442 2.602046 2.552337 17 H 2.071634 2.805846 4.028940 5.008191 4.985455 18 H 3.351528 5.090699 6.276810 7.387171 6.965208 19 H 3.818327 5.438454 6.637773 7.952767 6.728151 20 H 3.377874 4.104972 5.134726 6.467923 4.768421 21 H 2.004677 2.911483 3.190300 4.654009 2.765212 22 H 3.366889 2.084269 2.997931 4.089666 2.657416 23 H 2.959579 2.015054 3.561515 4.559373 3.952534 24 H 2.502320 3.866770 4.294814 5.113919 5.474864 25 H 3.845845 6.333353 7.190263 8.507592 7.510724 26 H 2.977997 5.622100 6.239184 7.482117 6.755371 27 H 4.196298 4.833019 6.349419 7.382714 6.824336 28 H 2.729514 5.091844 5.706746 7.157097 5.577789 29 H 4.812632 3.173145 2.149850 2.578428 0.971483 30 H 1.761870 2.485584 2.164838 3.382544 2.952787 16 17 18 19 20 16 O 0.000000 17 H 3.838610 0.000000 18 H 5.826039 2.435169 0.000000 19 H 6.460838 3.789404 2.588130 0.000000 20 H 5.369211 3.964816 4.288378 2.520095 0.000000 21 H 3.077325 3.657235 4.856506 4.221987 2.583325 22 H 3.927708 3.801342 5.462158 4.784142 2.700058 23 H 4.219283 2.426736 4.083687 3.924112 2.748020 24 H 3.331742 2.287185 3.493079 5.327171 5.647881 25 H 6.431076 4.175252 2.376839 2.594338 4.482933 26 H 5.238104 3.553224 2.539353 3.625676 4.874546 27 H 6.492201 2.990252 2.398039 2.330877 3.437671 28 H 5.103826 4.050138 3.606264 2.585318 2.817677 29 H 3.272108 5.799597 7.857380 7.587303 5.514829 30 H 0.988655 3.123880 4.920624 5.558805 4.688174 21 22 23 24 25 21 H 0.000000 22 H 2.367470 0.000000 23 H 3.063320 1.776106 0.000000 24 H 4.433766 5.347982 4.443292 0.000000 25 H 4.928621 6.324669 5.477607 4.543887 0.000000 26 H 4.465021 6.071899 5.286555 3.180740 1.644914 27 H 4.979152 4.597824 3.080124 5.057845 4.092554 28 H 2.832235 4.616651 4.445549 4.666688 2.481847 29 H 3.686266 3.207588 4.594242 6.302885 8.469707 30 H 2.508409 3.701674 3.769154 2.692082 5.442602 26 27 28 29 30 26 H 0.000000 27 H 4.643130 0.000000 28 H 2.681755 4.417025 0.000000 29 H 7.721375 7.576534 6.513071 0.000000 30 H 4.276864 5.726208 4.190590 3.821943 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193737 1.231925 0.497195 2 6 0 2.627993 0.706408 0.392916 3 6 0 2.615057 -0.833358 0.539748 4 6 0 1.630519 -1.471921 -0.468837 5 6 0 0.241584 -0.797401 -0.437773 6 6 0 -0.639103 -1.223323 0.756303 7 8 0 1.214193 2.607176 0.276850 8 7 0 3.180280 1.068999 -0.919754 9 8 0 2.226367 -1.221283 1.856262 10 8 0 2.184035 -1.422028 -1.766762 11 8 0 0.384791 0.638601 -0.525891 12 8 0 -1.691583 -0.286510 1.044635 13 15 0 -2.881378 0.119089 0.018164 14 8 0 -4.146064 0.476430 0.682738 15 8 0 -2.995886 -1.176132 -0.968069 16 8 0 -2.230636 1.257708 -0.895674 17 1 0 0.772226 0.983571 1.479741 18 1 0 3.189871 1.145145 1.236971 19 1 0 3.612120 -1.228860 0.296639 20 1 0 1.512119 -2.529221 -0.203297 21 1 0 -0.262716 -1.059820 -1.371367 22 1 0 -1.064490 -2.208363 0.537277 23 1 0 -0.060800 -1.287173 1.676824 24 1 0 0.318322 2.956306 0.415082 25 1 0 4.194922 0.991825 -0.911454 26 1 0 2.943871 2.037724 -1.127580 27 1 0 2.883937 -0.880608 2.483294 28 1 0 2.460746 -0.485858 -1.895655 29 1 0 -3.878177 -1.569179 -0.863876 30 1 0 -1.243696 1.199516 -0.896822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8726556 0.3070652 0.2824778 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1503.7081496915 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00154932 A.U. after 10 cycles Convg = 0.5518D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001207161 RMS 0.000168582 Step number 53 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.74D+00 RLast= 9.36D-02 DXMaxT set to 8.33D-01 Eigenvalues --- -23.84457 0.00093 0.00276 0.00372 0.00484 Eigenvalues --- 0.00601 0.00789 0.01064 0.01229 0.01446 Eigenvalues --- 0.02536 0.03231 0.03442 0.03843 0.04300 Eigenvalues --- 0.04820 0.04877 0.05109 0.05521 0.05566 Eigenvalues --- 0.05725 0.05864 0.06071 0.06281 0.06565 Eigenvalues --- 0.07104 0.07181 0.07662 0.09160 0.09496 Eigenvalues --- 0.09841 0.11059 0.11491 0.12586 0.13906 Eigenvalues --- 0.14537 0.14933 0.15214 0.16010 0.16053 Eigenvalues --- 0.16139 0.16470 0.16851 0.16984 0.17693 Eigenvalues --- 0.18137 0.18679 0.19542 0.20180 0.21877 Eigenvalues --- 0.23192 0.24685 0.25594 0.25878 0.26901 Eigenvalues --- 0.28264 0.28974 0.29696 0.31555 0.33908 Eigenvalues --- 0.34387 0.34443 0.34468 0.34496 0.34680 Eigenvalues --- 0.34831 0.35110 0.36959 0.38111 0.40823 Eigenvalues --- 0.41249 0.43381 0.44000 0.44385 0.49850 Eigenvalues --- 0.51254 0.51589 0.52970 0.58194 0.73709 Eigenvalues --- 0.76624 0.95913 0.99702 1.664101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 23.844568 Eigenvector: 1 R1 0.00694 R2 -0.00608 R3 -0.05516 R4 0.00492 R5 -0.02185 R6 -0.07074 R7 0.03048 R8 -0.02651 R9 0.01351 R10 0.01736 R11 -0.02567 R12 0.10027 R13 0.03156 R14 0.08540 R15 -0.07873 R16 0.02347 R17 0.06017 R18 -0.00288 R19 0.01980 R20 0.04855 R21 -0.04168 R22 -0.08490 R23 0.01863 R24 0.02384 R25 0.51010 R26 -0.11657 R27 0.26455 R28 0.24983 R29 0.01024 R30 -0.00269 A1 0.02958 A2 0.01348 A3 0.00036 A4 -0.07966 A5 0.02304 A6 0.01183 A7 -0.00601 A8 0.01382 A9 -0.03219 A10 0.01253 A11 -0.01880 A12 0.02869 A13 -0.04449 A14 0.00299 A15 0.01937 A16 0.00136 A17 -0.02762 A18 0.04696 A19 -0.00934 A20 -0.06697 A21 -0.04140 A22 0.03236 A23 -0.01643 A24 0.10604 A25 -0.14729 A26 0.05586 A27 0.02369 A28 0.09407 A29 0.03740 A30 -0.05757 A31 0.04394 A32 -0.03888 A33 -0.07215 A34 -0.04413 A35 0.08098 A36 0.03289 A37 0.01443 A38 0.07863 A39 0.07746 A40 0.00119 A41 -0.01439 A42 0.10154 A43 -0.05144 A44 -0.21063 A45 0.03178 A46 -0.01810 A47 -0.11789 A48 -0.10002 A49 -0.00999 A50 0.22496 A51 0.01941 A52 -0.03588 D1 0.00877 D2 0.02865 D3 0.05180 D4 -0.06229 D5 -0.04242 D6 -0.01926 D7 -0.03893 D8 -0.01905 D9 0.00410 D10 0.04069 D11 0.05255 D12 0.07552 D13 -0.00536 D14 -0.00827 D15 -0.02153 D16 0.03331 D17 0.05953 D18 -0.01469 D19 0.01262 D20 0.03884 D21 -0.03538 D22 -0.01901 D23 0.00722 D24 -0.06700 D25 0.05223 D26 -0.04356 D27 0.06072 D28 -0.03507 D29 0.06524 D30 -0.03055 D31 -0.00712 D32 -0.02075 D33 0.04609 D34 -0.03063 D35 -0.04425 D36 0.02258 D37 0.01029 D38 -0.00334 D39 0.06350 D40 -0.03788 D41 0.01473 D42 0.02096 D43 -0.03421 D44 0.02257 D45 -0.00577 D46 0.03563 D47 0.09241 D48 0.06407 D49 -0.10229 D50 -0.04550 D51 -0.07385 D52 -0.19350 D53 -0.23023 D54 -0.16792 D55 0.07543 D56 0.02056 D57 -0.00776 D58 0.04096 D59 -0.01390 D60 -0.04222 D61 0.03522 D62 -0.01964 D63 -0.04796 D64 0.01189 D65 -0.06583 D66 -0.00979 D67 -0.05853 D68 -0.00684 D69 -0.06791 D70 -0.08983 D71 0.02845 D72 -0.16927 D73 -0.04263 D74 -0.01006 D75 -0.10037 D76 0.08112 D77 0.02445 D78 0.06440 DIIS coeff's: 2.47545 -1.19692 -1.64301 1.54922 0.60563 DIIS coeff's: -0.84889 -0.36799 0.49685 0.00516 -0.19701 DIIS coeff's: 0.11355 0.03067 -0.01333 -0.02734 0.00352 DIIS coeff's: 0.03855 -0.00467 0.00183 -0.02129 Cosine: 0.866 > 0.500 Length: 1.613 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01128668 RMS(Int)= 0.00020313 Iteration 2 RMS(Cart)= 0.00020672 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89328 -0.00002 0.00017 -0.00022 -0.00005 2.89323 R2 2.63228 0.00004 0.00078 -0.00014 0.00064 2.63291 R3 2.70774 0.00024 -0.00137 0.00056 -0.00081 2.70694 R4 2.07418 -0.00005 -0.00005 -0.00003 -0.00008 2.07410 R5 2.92304 0.00009 0.00024 0.00004 0.00027 2.92331 R6 2.77706 0.00004 0.00056 -0.00004 0.00052 2.77758 R7 2.08780 -0.00004 -0.00051 0.00021 -0.00030 2.08751 R8 2.92409 0.00003 0.00049 -0.00030 0.00019 2.92428 R9 2.69561 -0.00005 -0.00013 0.00024 0.00011 2.69572 R10 2.07841 -0.00004 -0.00012 0.00003 -0.00010 2.07831 R11 2.91844 -0.00000 -0.00047 0.00015 -0.00032 2.91812 R12 2.66812 -0.00015 -0.00006 0.00024 0.00018 2.66830 R13 2.07217 -0.00004 0.00008 -0.00003 0.00005 2.07222 R14 2.91707 -0.00002 0.00132 -0.00030 0.00102 2.91808 R15 2.73219 -0.00012 -0.00096 0.00030 -0.00066 2.73153 R16 2.06558 -0.00006 -0.00012 -0.00009 -0.00021 2.06537 R17 2.71784 0.00005 -0.00076 0.00018 -0.00058 2.71726 R18 2.06943 -0.00001 -0.00009 0.00007 -0.00003 2.06940 R19 2.05787 -0.00002 0.00018 -0.00013 0.00006 2.05792 R20 1.83565 -0.00008 0.00011 -0.00007 0.00005 1.83569 R21 1.92300 0.00007 -0.00005 0.00005 0.00001 1.92301 R22 1.92484 0.00014 0.00014 0.00001 0.00014 1.92499 R23 1.83374 -0.00006 -0.00011 0.00003 -0.00009 1.83366 R24 1.86078 -0.00001 0.00003 0.00008 0.00011 1.86089 R25 3.06681 -0.00101 -0.00135 -0.00056 -0.00191 3.06491 R26 2.78296 0.00024 -0.00011 0.00002 -0.00009 2.78286 R27 3.08400 -0.00121 0.00071 -0.00053 0.00018 3.08417 R28 3.02062 0.00045 0.00147 0.00046 0.00193 3.02255 R29 1.83584 -0.00005 0.00021 -0.00020 0.00001 1.83585 R30 1.86829 0.00004 -0.00014 -0.00013 -0.00027 1.86802 A1 1.89057 0.00002 0.00041 0.00018 0.00060 1.89116 A2 1.91570 -0.00004 -0.00028 0.00006 -0.00022 1.91548 A3 1.92096 -0.00002 -0.00024 -0.00034 -0.00058 1.92038 A4 1.87986 0.00010 -0.00022 -0.00004 -0.00025 1.87961 A5 1.95049 -0.00005 -0.00073 0.00050 -0.00024 1.95026 A6 1.90568 -0.00001 0.00104 -0.00035 0.00069 1.90637 A7 1.90432 -0.00003 -0.00047 -0.00007 -0.00055 1.90377 A8 1.90520 -0.00000 -0.00019 0.00000 -0.00019 1.90501 A9 1.86302 0.00007 0.00039 0.00033 0.00073 1.86374 A10 1.91086 -0.00002 0.00016 -0.00025 -0.00009 1.91077 A11 1.90396 0.00003 -0.00012 0.00020 0.00009 1.90405 A12 1.97502 -0.00005 0.00021 -0.00020 0.00001 1.97503 A13 1.93291 0.00006 0.00026 -0.00024 0.00001 1.93292 A14 1.93971 -0.00004 -0.00028 -0.00006 -0.00034 1.93936 A15 1.90646 -0.00003 0.00001 0.00005 0.00006 1.90652 A16 1.89228 0.00004 0.00024 0.00012 0.00036 1.89263 A17 1.85911 0.00004 -0.00038 0.00024 -0.00013 1.85898 A18 1.93182 -0.00007 0.00015 -0.00009 0.00006 1.93188 A19 1.95938 0.00004 0.00014 -0.00022 -0.00009 1.95929 A20 1.91258 0.00010 -0.00049 0.00044 -0.00005 1.91253 A21 1.88469 0.00005 -0.00041 0.00037 -0.00004 1.88465 A22 1.93439 -0.00007 0.00045 -0.00068 -0.00023 1.93416 A23 1.89563 0.00003 0.00039 -0.00013 0.00026 1.89589 A24 1.87446 -0.00016 -0.00010 0.00027 0.00017 1.87462 A25 1.99122 0.00020 0.00008 -0.00015 -0.00007 1.99116 A26 1.92143 -0.00006 -0.00039 0.00014 -0.00026 1.92117 A27 1.86805 -0.00002 0.00082 -0.00029 0.00054 1.86858 A28 1.95811 -0.00013 -0.00009 0.00025 0.00016 1.95827 A29 1.90840 -0.00008 -0.00051 -0.00002 -0.00053 1.90787 A30 1.80502 0.00007 0.00013 0.00007 0.00020 1.80522 A31 1.97454 -0.00013 -0.00024 -0.00042 -0.00066 1.97387 A32 1.89135 0.00009 0.00008 0.00023 0.00031 1.89166 A33 1.94667 0.00016 -0.00014 0.00021 0.00007 1.94674 A34 1.91957 0.00011 0.00044 -0.00010 0.00035 1.91991 A35 1.83107 -0.00016 -0.00021 0.00005 -0.00016 1.83091 A36 1.89929 -0.00008 0.00009 0.00002 0.00011 1.89940 A37 1.89526 -0.00007 -0.00069 0.00023 -0.00046 1.89480 A38 1.92701 -0.00012 0.00001 -0.00017 -0.00015 1.92686 A39 1.90677 -0.00013 -0.00097 0.00041 -0.00056 1.90621 A40 1.88096 -0.00001 -0.00064 0.00004 -0.00059 1.88037 A41 1.89257 0.00003 -0.00008 0.00011 0.00004 1.89260 A42 1.83806 -0.00013 0.00004 0.00024 0.00028 1.83834 A43 2.00829 0.00010 0.00015 -0.00027 -0.00013 2.00816 A44 2.18034 0.00051 0.00233 -0.00015 0.00218 2.18252 A45 1.98757 0.00006 0.00303 0.00110 0.00412 1.99169 A46 1.80834 0.00002 -0.00281 -0.00094 -0.00376 1.80458 A47 1.81436 0.00004 -0.00097 -0.00048 -0.00146 1.81290 A48 1.98781 0.00023 0.00038 0.00018 0.00056 1.98837 A49 2.02057 -0.00004 -0.00333 -0.00025 -0.00358 2.01699 A50 1.82184 -0.00035 0.00371 0.00022 0.00393 1.82576 A51 1.89653 0.00004 0.00092 -0.00049 0.00043 1.89696 A52 1.94458 -0.00022 -0.00307 -0.00033 -0.00340 1.94118 D1 -3.07548 0.00000 -0.00020 -0.00042 -0.00062 -3.07610 D2 -0.98791 -0.00004 -0.00041 -0.00077 -0.00118 -0.98908 D3 1.15253 -0.00005 -0.00003 -0.00081 -0.00084 1.15169 D4 -1.02734 0.00011 -0.00038 -0.00033 -0.00070 -1.02804 D5 1.06024 0.00007 -0.00059 -0.00067 -0.00126 1.05898 D6 -3.08252 0.00005 -0.00021 -0.00071 -0.00092 -3.08343 D7 1.07052 0.00006 0.00059 -0.00094 -0.00035 1.07017 D8 -3.12509 0.00002 0.00037 -0.00128 -0.00091 -3.12600 D9 -0.98466 0.00000 0.00075 -0.00132 -0.00057 -0.98523 D10 -3.06022 -0.00002 0.00551 0.00114 0.00665 -3.05357 D11 1.15197 -0.00004 0.00573 0.00099 0.00673 1.15869 D12 -0.94113 -0.00006 0.00503 0.00115 0.00618 -0.93496 D13 1.09929 0.00003 0.00195 -0.00044 0.00151 1.10079 D14 -3.12908 0.00009 0.00217 -0.00021 0.00195 -3.12713 D15 -1.00784 0.00008 0.00177 0.00016 0.00192 -1.00591 D16 0.93322 -0.00005 -0.00095 0.00091 -0.00005 0.93317 D17 -1.17126 -0.00011 -0.00124 0.00096 -0.00027 -1.17153 D18 2.97547 0.00002 -0.00125 0.00109 -0.00016 2.97531 D19 -1.15085 -0.00002 -0.00052 0.00110 0.00057 -1.15028 D20 3.02786 -0.00008 -0.00081 0.00115 0.00035 3.02820 D21 0.89140 0.00005 -0.00082 0.00128 0.00046 0.89186 D22 2.96242 0.00003 -0.00080 0.00137 0.00056 2.96299 D23 0.85794 -0.00003 -0.00109 0.00143 0.00034 0.85828 D24 -1.27851 0.00010 -0.00110 0.00155 0.00045 -1.27806 D25 2.83893 -0.00009 -0.00636 -0.00028 -0.00664 2.83229 D26 0.77331 0.00007 -0.00501 -0.00049 -0.00549 0.76782 D27 -1.36073 -0.00014 -0.00696 -0.00052 -0.00749 -1.36821 D28 2.85684 0.00002 -0.00561 -0.00072 -0.00634 2.85051 D29 0.76709 -0.00015 -0.00686 -0.00057 -0.00743 0.75966 D30 -1.29852 0.00001 -0.00551 -0.00078 -0.00628 -1.30481 D31 -0.86772 0.00002 0.00107 -0.00089 0.00017 -0.86755 D32 1.28966 0.00003 0.00138 -0.00160 -0.00022 1.28944 D33 -2.95691 -0.00007 0.00077 -0.00084 -0.00007 -2.95697 D34 1.26473 0.00004 0.00103 -0.00105 -0.00001 1.26472 D35 -2.86108 0.00005 0.00135 -0.00176 -0.00040 -2.86148 D36 -0.82446 -0.00005 0.00074 -0.00099 -0.00025 -0.82471 D37 -2.93889 0.00000 0.00113 -0.00096 0.00017 -2.93872 D38 -0.78151 0.00001 0.00145 -0.00167 -0.00022 -0.78173 D39 1.25511 -0.00009 0.00083 -0.00090 -0.00007 1.25504 D40 -1.09176 -0.00005 -0.00772 -0.00432 -0.01205 -1.10381 D41 3.06313 -0.00012 -0.00802 -0.00406 -0.01208 3.05105 D42 1.02995 -0.00016 -0.00780 -0.00437 -0.01217 1.01778 D43 -1.35371 0.00003 -0.00007 0.00021 0.00014 -1.35357 D44 0.86567 -0.00003 -0.00045 0.00054 0.00009 0.86576 D45 2.81601 0.00002 -0.00006 0.00053 0.00047 2.81648 D46 2.78434 -0.00007 0.00014 0.00029 0.00043 2.78477 D47 -1.27947 -0.00013 -0.00024 0.00062 0.00038 -1.27909 D48 0.67087 -0.00009 0.00015 0.00062 0.00076 0.67164 D49 0.72909 0.00014 -0.00023 0.00044 0.00020 0.72929 D50 2.94847 0.00008 -0.00062 0.00077 0.00015 2.94862 D51 -1.38438 0.00013 -0.00023 0.00076 0.00053 -1.38384 D52 -0.88661 0.00027 0.00197 -0.00056 0.00141 -0.88520 D53 1.28539 0.00034 0.00211 -0.00100 0.00110 1.28649 D54 -2.92967 0.00024 0.00277 -0.00138 0.00139 -2.92828 D55 2.78370 -0.00015 -0.00509 0.00020 -0.00489 2.77881 D56 -1.36606 -0.00003 -0.00464 -0.00003 -0.00467 -1.37074 D57 0.72425 0.00003 -0.00455 0.00026 -0.00429 0.71996 D58 0.58342 -0.00013 -0.00455 -0.00007 -0.00462 0.57880 D59 2.71684 -0.00001 -0.00409 -0.00031 -0.00440 2.71244 D60 -1.47603 0.00005 -0.00400 -0.00001 -0.00401 -1.48005 D61 -1.40858 -0.00009 -0.00435 -0.00028 -0.00463 -1.41321 D62 0.72484 0.00002 -0.00389 -0.00052 -0.00441 0.72043 D63 2.81516 0.00008 -0.00380 -0.00022 -0.00403 2.81113 D64 -1.00221 -0.00001 -0.00135 0.00032 -0.00103 -1.00324 D65 1.23549 0.00011 -0.00162 0.00042 -0.00120 1.23429 D66 -2.99315 -0.00001 -0.00219 0.00056 -0.00163 -2.99478 D67 1.06568 0.00005 -0.00272 0.00111 -0.00161 1.06407 D68 -1.05190 -0.00005 -0.00296 0.00117 -0.00180 -1.05370 D69 -3.09180 0.00007 -0.00317 0.00117 -0.00201 -3.09381 D70 2.60724 0.00015 -0.00835 -0.00209 -0.01043 2.59681 D71 0.43852 -0.00018 -0.00862 -0.00231 -0.01093 0.42759 D72 -1.46173 0.00017 -0.01134 -0.00206 -0.01340 -1.47513 D73 2.04634 0.00026 0.04529 0.00938 0.05467 2.10101 D74 -0.12222 0.00004 0.04327 0.00856 0.05184 -0.07038 D75 -2.34216 0.00020 0.04449 0.00860 0.05308 -2.28908 D76 0.39502 -0.00015 0.02575 0.00145 0.02720 0.42222 D77 2.58842 -0.00007 0.02671 0.00233 0.02905 2.61747 D78 -1.49523 -0.00007 0.02789 0.00257 0.03045 -1.46478 Item Value Threshold Converged? Maximum Force 0.001207 0.002500 YES RMS Force 0.000169 0.001667 YES Maximum Displacement 0.076159 0.010000 NO RMS Displacement 0.011342 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531029 0.000000 3 C 2.507062 1.546950 0.000000 4 C 2.903765 2.546327 1.547461 0.000000 5 C 2.428016 2.940380 2.567013 1.544204 0.000000 6 C 3.073987 3.811809 3.284629 2.591386 1.544183 7 O 1.393278 2.372507 3.724531 4.167802 3.611634 8 N 2.445568 1.469831 2.463713 3.010109 3.513861 9 O 2.987937 2.453181 1.426514 2.413723 3.063223 10 O 3.625761 3.064629 2.419274 1.412004 2.434800 11 O 1.432450 2.424473 2.876244 2.450764 1.445463 12 O 3.300363 4.475163 4.366908 3.836956 2.488773 13 P 4.240630 5.545407 5.598794 4.809239 3.286456 14 O 5.392905 6.781947 6.887426 6.205076 4.705424 15 O 5.027969 6.066163 5.807268 4.651590 3.287684 16 O 3.681318 5.047442 5.468652 4.757978 3.258392 17 H 1.097568 2.167905 2.752103 3.248901 2.669295 18 H 2.130990 1.104662 2.175164 3.491621 3.907794 19 H 3.455734 2.173390 1.099794 2.138123 3.476236 20 H 3.838527 3.474402 2.155195 1.096574 2.160724 21 H 3.295600 3.819699 3.462135 2.137635 1.092948 22 H 4.114970 4.708325 3.931130 2.972226 2.156464 23 H 3.053401 3.586444 2.942298 2.737278 2.192089 24 H 1.935621 3.224642 4.432792 4.703389 3.850945 25 H 3.323164 2.058811 2.820356 3.588077 4.367447 26 H 2.517777 2.045419 3.335684 3.801694 3.971868 27 H 3.363959 2.642208 1.962669 3.261166 3.943262 28 H 3.206566 2.585738 2.464640 1.923188 2.673933 29 H 5.940659 7.000730 6.690514 5.528290 4.211183 30 H 2.798414 4.104502 4.591287 3.952682 2.537798 6 7 8 9 10 6 C 0.000000 7 O 4.281018 0.000000 8 N 4.759170 2.769634 0.000000 9 O 3.069532 4.263007 3.723304 0.000000 10 O 3.791869 4.621276 2.812926 3.629279 0.000000 11 O 2.482064 2.281730 2.854455 3.538848 3.002882 12 O 1.437911 4.165327 5.420962 4.104893 4.920118 13 P 2.716002 4.784470 6.199725 5.587254 5.588829 14 O 3.898341 5.776738 7.521018 6.696896 7.049635 15 O 2.913731 5.769899 6.550431 5.928601 5.234117 16 O 3.385694 3.855754 5.408709 5.791027 5.251939 17 H 2.716224 2.068523 3.400340 2.666228 4.279173 18 H 4.528082 2.639605 2.158216 2.628987 4.077149 19 H 4.276009 4.524676 2.635994 2.086387 2.516853 20 H 2.693740 5.167526 4.030266 2.542768 2.030442 21 H 2.166884 4.282706 4.072850 4.079440 2.505207 22 H 1.095079 5.332415 5.558357 3.684091 4.061850 23 H 1.089006 4.332379 4.775791 2.294695 4.112048 24 H 4.299730 0.971407 3.681654 4.810940 5.238153 25 H 5.575102 3.590723 1.017611 4.056517 3.261182 26 H 5.193946 2.299046 1.018658 4.475966 3.595873 27 H 3.942601 4.460863 3.936660 0.970329 4.340218 28 H 4.146505 3.981193 1.970765 3.830518 0.984742 29 H 3.657362 6.661450 7.519033 6.711572 6.124399 30 H 3.000248 3.050200 4.420942 5.046202 4.409018 11 12 13 14 15 11 O 0.000000 12 O 2.760905 0.000000 13 P 3.345850 1.621880 0.000000 14 O 4.692041 2.598237 1.472629 0.000000 15 O 3.840356 2.553545 1.632075 2.604168 0.000000 16 O 2.711398 2.536265 1.599464 2.599965 2.557095 17 H 2.071729 2.799053 4.017513 5.004569 4.967013 18 H 3.351243 5.085473 6.267519 7.384300 6.947199 19 H 3.817524 5.435124 6.634720 7.952135 6.716207 20 H 3.377445 4.104791 5.137913 6.469783 4.763758 21 H 2.004452 2.912802 3.194129 4.656279 2.749918 22 H 3.366455 2.084237 3.000007 4.087632 2.655735 23 H 2.961831 2.014692 3.561071 4.560700 3.947444 24 H 2.504849 3.859359 4.279339 5.107583 5.450388 25 H 3.845459 6.330333 7.184359 8.506170 7.492828 26 H 2.971951 5.613443 6.225019 7.474626 6.725877 27 H 4.202119 4.834730 6.349953 7.387551 6.818931 28 H 2.729307 5.091123 5.706589 7.158886 5.561955 29 H 4.795600 3.191070 2.150238 2.577195 0.971489 30 H 1.760743 2.487093 2.163345 3.384674 2.940593 16 17 18 19 20 16 O 0.000000 17 H 3.820078 0.000000 18 H 5.811442 2.435415 0.000000 19 H 6.462055 3.788251 2.588083 0.000000 20 H 5.383137 3.963499 4.288577 2.519999 0.000000 21 H 3.100162 3.656298 4.856703 4.222124 2.583538 22 H 3.939480 3.800439 5.464390 4.787570 2.704093 23 H 4.221050 2.428626 4.085682 3.923173 2.745646 24 H 3.302771 2.284868 3.492021 5.327386 5.648296 25 H 6.425806 4.174304 2.374805 2.599614 4.488030 26 H 5.222568 3.551293 2.541455 3.626367 4.871787 27 H 6.490930 2.998568 2.404613 2.326734 3.435145 28 H 5.114725 4.049725 3.605600 2.584566 2.817944 29 H 3.259515 5.798652 7.855230 7.594318 5.531379 30 H 0.988513 3.114349 4.912107 5.558767 4.695744 21 22 23 24 25 21 H 0.000000 22 H 2.366401 0.000000 23 H 3.062962 1.776191 0.000000 24 H 4.435755 5.345572 4.443959 0.000000 25 H 4.931753 6.329711 5.480551 4.543195 0.000000 26 H 4.459615 6.068210 5.285201 3.181631 1.644626 27 H 4.981919 4.603476 3.084349 5.064320 4.095957 28 H 2.833696 4.619059 4.445883 4.670550 2.485369 29 H 3.674429 3.236163 4.620231 6.278730 8.458053 30 H 2.521601 3.708384 3.773070 2.676962 5.437878 26 27 28 29 30 26 H 0.000000 27 H 4.648811 0.000000 28 H 2.678063 4.417072 0.000000 29 H 7.692046 7.599538 6.499999 0.000000 30 H 4.263557 5.729143 4.195571 3.801215 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185489 1.230650 0.495730 2 6 0 2.622362 0.711980 0.393622 3 6 0 2.615761 -0.827895 0.541253 4 6 0 1.635245 -1.471211 -0.468385 5 6 0 0.243680 -0.802415 -0.439634 6 6 0 -0.637052 -1.231262 0.754058 7 8 0 1.198929 2.606368 0.275630 8 7 0 3.174270 1.076148 -0.919079 9 8 0 2.227168 -1.216325 1.857710 10 8 0 2.190265 -1.419353 -1.765697 11 8 0 0.381484 0.633714 -0.528553 12 8 0 -1.689300 -0.295049 1.043659 13 15 0 -2.878233 0.115884 0.019908 14 8 0 -4.148823 0.459621 0.680271 15 8 0 -2.978444 -1.170773 -0.979162 16 8 0 -2.230703 1.272351 -0.875398 17 1 0 0.764291 0.980137 1.477815 18 1 0 3.181634 1.153527 1.237737 19 1 0 3.614721 -1.219343 0.299604 20 1 0 1.521065 -2.528902 -0.202442 21 1 0 -0.258875 -1.067524 -1.373278 22 1 0 -1.062103 -2.216072 0.533425 23 1 0 -0.058810 -1.296268 1.674572 24 1 0 0.302122 2.951215 0.418631 25 1 0 4.189662 1.009965 -0.907715 26 1 0 2.928570 2.041996 -1.129873 27 1 0 2.888397 -0.881821 2.484145 28 1 0 2.464332 -0.482307 -1.894335 29 1 0 -3.874151 -1.542178 -0.919507 30 1 0 -1.244771 1.202783 -0.891418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8726793 0.3076993 0.2829512 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1504.2490332079 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00157005 A.U. after 10 cycles Convg = 0.5966D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001126233 RMS 0.000161501 Step number 54 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.24D+00 RLast= 1.12D-01 DXMaxT set to 8.33D-01 Eigenvalues --- -23.99580 0.00068 0.00284 0.00344 0.00393 Eigenvalues --- 0.00602 0.00781 0.01072 0.01128 0.01436 Eigenvalues --- 0.02522 0.03259 0.03444 0.03835 0.04302 Eigenvalues --- 0.04792 0.04891 0.05136 0.05522 0.05578 Eigenvalues --- 0.05733 0.05859 0.06160 0.06274 0.06562 Eigenvalues --- 0.07096 0.07168 0.07652 0.09158 0.09471 Eigenvalues --- 0.09791 0.11094 0.11569 0.12644 0.13976 Eigenvalues --- 0.14511 0.14960 0.15188 0.15844 0.16037 Eigenvalues --- 0.16130 0.16245 0.16471 0.16981 0.17692 Eigenvalues --- 0.17922 0.18272 0.19545 0.20131 0.21504 Eigenvalues --- 0.23079 0.24517 0.25590 0.25804 0.26862 Eigenvalues --- 0.27936 0.28808 0.29068 0.31602 0.34235 Eigenvalues --- 0.34399 0.34434 0.34457 0.34516 0.34653 Eigenvalues --- 0.35096 0.35582 0.37111 0.38074 0.40291 Eigenvalues --- 0.41003 0.43422 0.43998 0.44392 0.48479 Eigenvalues --- 0.51245 0.51564 0.52678 0.58284 0.72317 Eigenvalues --- 0.77008 0.88369 0.99526 1.767651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 23.995805 Eigenvector: 1 R1 0.00699 R2 -0.00530 R3 -0.05532 R4 0.00470 R5 -0.02158 R6 -0.07106 R7 0.03046 R8 -0.02647 R9 0.01324 R10 0.01731 R11 -0.02613 R12 0.10040 R13 0.03168 R14 0.08649 R15 -0.08032 R16 0.02322 R17 0.05999 R18 -0.00283 R19 0.01989 R20 0.04864 R21 -0.04169 R22 -0.08489 R23 0.01849 R24 0.02400 R25 0.50877 R26 -0.11639 R27 0.26098 R28 0.25453 R29 0.01033 R30 -0.00310 A1 0.03006 A2 0.01346 A3 0.00014 A4 -0.07992 A5 0.02295 A6 0.01199 A7 -0.00625 A8 0.01389 A9 -0.03205 A10 0.01258 A11 -0.01881 A12 0.02867 A13 -0.04474 A14 0.00290 A15 0.01943 A16 0.00163 A17 -0.02764 A18 0.04700 A19 -0.00928 A20 -0.06706 A21 -0.04147 A22 0.03228 A23 -0.01637 A24 0.10617 A25 -0.14753 A26 0.05611 A27 0.02385 A28 0.09419 A29 0.03725 A30 -0.05771 A31 0.04294 A32 -0.03862 A33 -0.07176 A34 -0.04369 A35 0.08108 A36 0.03273 A37 0.01416 A38 0.07868 A39 0.07744 A40 0.00130 A41 -0.01433 A42 0.10175 A43 -0.05123 A44 -0.20983 A45 0.03235 A46 -0.01769 A47 -0.11911 A48 -0.09931 A49 -0.00998 A50 0.22473 A51 0.01993 A52 -0.03794 D1 0.00883 D2 0.02864 D3 0.05191 D4 -0.06229 D5 -0.04248 D6 -0.01921 D7 -0.03890 D8 -0.01909 D9 0.00418 D10 0.04100 D11 0.05281 D12 0.07580 D13 -0.00535 D14 -0.00784 D15 -0.02133 D16 0.03330 D17 0.05939 D18 -0.01483 D19 0.01266 D20 0.03875 D21 -0.03547 D22 -0.01898 D23 0.00711 D24 -0.06711 D25 0.05217 D26 -0.04354 D27 0.06041 D28 -0.03530 D29 0.06495 D30 -0.03076 D31 -0.00708 D32 -0.02082 D33 0.04608 D34 -0.03069 D35 -0.04443 D36 0.02246 D37 0.01039 D38 -0.00335 D39 0.06355 D40 -0.03850 D41 0.01430 D42 0.02035 D43 -0.03441 D44 0.02258 D45 -0.00569 D46 0.03557 D47 0.09256 D48 0.06428 D49 -0.10251 D50 -0.04552 D51 -0.07380 D52 -0.19378 D53 -0.23054 D54 -0.16812 D55 0.07525 D56 0.02050 D57 -0.00767 D58 0.04055 D59 -0.01420 D60 -0.04237 D61 0.03505 D62 -0.01970 D63 -0.04787 D64 0.01196 D65 -0.06580 D66 -0.00997 D67 -0.05880 D68 -0.00712 D69 -0.06830 D70 -0.08926 D71 0.02775 D72 -0.16960 D73 -0.04092 D74 -0.00992 D75 -0.10072 D76 0.08075 D77 0.02439 D78 0.06476 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.55931 0.74949 -2.39284 0.37983 1.46017 DIIS coeff's: -0.48220 -0.57913 0.30537 Cosine: 0.975 > 0.500 Length: 1.279 GDIIS step was calculated using 8 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.01312558 RMS(Int)= 0.00022458 Iteration 2 RMS(Cart)= 0.00023490 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89323 -0.00004 -0.00015 -0.00004 -0.00020 2.89303 R2 2.63291 -0.00014 0.00023 -0.00033 -0.00011 2.63281 R3 2.70694 0.00047 0.00028 0.00070 0.00098 2.70792 R4 2.07410 -0.00005 -0.00024 0.00000 -0.00023 2.07387 R5 2.92331 0.00011 0.00090 -0.00020 0.00070 2.92401 R6 2.77758 0.00004 0.00034 -0.00015 0.00020 2.77777 R7 2.08751 -0.00003 -0.00031 0.00011 -0.00021 2.08730 R8 2.92428 0.00001 0.00012 -0.00024 -0.00012 2.92416 R9 2.69572 -0.00004 -0.00036 0.00028 -0.00008 2.69564 R10 2.07831 -0.00004 -0.00005 -0.00005 -0.00010 2.07821 R11 2.91812 0.00008 -0.00038 0.00028 -0.00011 2.91802 R12 2.66830 -0.00021 0.00010 -0.00008 0.00002 2.66832 R13 2.07222 -0.00006 0.00004 -0.00007 -0.00003 2.07219 R14 2.91808 -0.00008 0.00160 -0.00049 0.00112 2.91920 R15 2.73153 -0.00001 -0.00124 0.00028 -0.00096 2.73057 R16 2.06537 -0.00003 -0.00011 -0.00002 -0.00013 2.06524 R17 2.71726 0.00033 -0.00016 0.00046 0.00030 2.71756 R18 2.06940 -0.00003 -0.00017 -0.00009 -0.00026 2.06914 R19 2.05792 -0.00004 0.00006 -0.00009 -0.00003 2.05789 R20 1.83569 -0.00008 0.00015 -0.00008 0.00008 1.83577 R21 1.92301 0.00007 0.00007 -0.00002 0.00005 1.92305 R22 1.92499 0.00011 0.00019 -0.00010 0.00008 1.92507 R23 1.83366 -0.00005 -0.00012 -0.00001 -0.00013 1.83352 R24 1.86089 -0.00005 0.00007 0.00005 0.00012 1.86101 R25 3.06491 -0.00072 -0.00151 -0.00030 -0.00181 3.06310 R26 2.78286 0.00024 -0.00009 0.00010 0.00001 2.78288 R27 3.08417 -0.00113 -0.00013 -0.00057 -0.00070 3.08347 R28 3.02255 0.00018 0.00175 0.00040 0.00214 3.02469 R29 1.83585 -0.00010 -0.00017 0.00004 -0.00014 1.83571 R30 1.86802 0.00022 0.00028 0.00010 0.00038 1.86840 A1 1.89116 -0.00001 0.00093 0.00006 0.00099 1.89215 A2 1.91548 -0.00005 -0.00056 0.00013 -0.00044 1.91504 A3 1.92038 0.00004 0.00007 -0.00012 -0.00005 1.92034 A4 1.87961 0.00011 -0.00030 -0.00021 -0.00050 1.87911 A5 1.95026 -0.00004 -0.00026 0.00040 0.00014 1.95040 A6 1.90637 -0.00005 0.00009 -0.00026 -0.00017 1.90620 A7 1.90377 -0.00004 -0.00090 0.00032 -0.00058 1.90319 A8 1.90501 0.00000 0.00019 0.00015 0.00034 1.90535 A9 1.86374 0.00005 0.00063 -0.00007 0.00056 1.86431 A10 1.91077 0.00002 0.00051 -0.00029 0.00022 1.91099 A11 1.90405 0.00002 -0.00067 0.00020 -0.00047 1.90358 A12 1.97503 -0.00006 0.00019 -0.00029 -0.00010 1.97493 A13 1.93292 0.00011 -0.00008 0.00043 0.00034 1.93326 A14 1.93936 -0.00004 -0.00028 -0.00037 -0.00065 1.93871 A15 1.90652 -0.00004 -0.00031 -0.00001 -0.00032 1.90620 A16 1.89263 -0.00000 0.00042 -0.00018 0.00024 1.89287 A17 1.85898 0.00003 -0.00012 0.00028 0.00016 1.85914 A18 1.93188 -0.00005 0.00039 -0.00011 0.00028 1.93215 A19 1.95929 0.00006 0.00000 0.00008 0.00008 1.95937 A20 1.91253 0.00007 -0.00053 0.00047 -0.00006 1.91247 A21 1.88465 0.00006 0.00007 0.00005 0.00012 1.88477 A22 1.93416 -0.00003 -0.00006 -0.00017 -0.00022 1.93393 A23 1.89589 0.00001 0.00065 -0.00019 0.00047 1.89635 A24 1.87462 -0.00017 -0.00012 -0.00026 -0.00038 1.87424 A25 1.99116 0.00018 0.00033 -0.00011 0.00022 1.99138 A26 1.92117 -0.00010 -0.00068 -0.00001 -0.00070 1.92047 A27 1.86858 -0.00003 0.00040 -0.00009 0.00031 1.86889 A28 1.95827 -0.00010 0.00018 0.00009 0.00026 1.95853 A29 1.90787 -0.00005 -0.00100 0.00056 -0.00044 1.90743 A30 1.80522 0.00009 0.00083 -0.00046 0.00036 1.80559 A31 1.97387 0.00028 -0.00044 0.00021 -0.00023 1.97364 A32 1.89166 0.00006 0.00082 0.00006 0.00089 1.89255 A33 1.94674 -0.00000 -0.00026 0.00033 0.00007 1.94681 A34 1.91991 -0.00010 -0.00023 -0.00003 -0.00026 1.91965 A35 1.83091 -0.00023 -0.00035 -0.00047 -0.00081 1.83010 A36 1.89940 -0.00003 0.00043 -0.00013 0.00031 1.89971 A37 1.89480 -0.00003 -0.00060 0.00003 -0.00057 1.89423 A38 1.92686 -0.00010 0.00018 -0.00030 -0.00012 1.92673 A39 1.90621 -0.00011 -0.00032 -0.00010 -0.00042 1.90579 A40 1.88037 -0.00001 -0.00049 -0.00009 -0.00058 1.87978 A41 1.89260 0.00003 0.00017 -0.00002 0.00015 1.89276 A42 1.83834 -0.00021 -0.00021 -0.00003 -0.00024 1.83811 A43 2.00816 0.00006 -0.00031 -0.00012 -0.00043 2.00773 A44 2.18252 0.00064 0.00192 0.00003 0.00195 2.18447 A45 1.99169 -0.00005 0.00383 0.00074 0.00457 1.99626 A46 1.80458 -0.00008 -0.00392 -0.00038 -0.00430 1.80028 A47 1.81290 0.00035 -0.00119 -0.00010 -0.00128 1.81162 A48 1.98837 0.00013 0.00057 -0.00042 0.00016 1.98853 A49 2.01699 -0.00013 -0.00382 -0.00063 -0.00445 2.01255 A50 1.82576 -0.00021 0.00441 0.00085 0.00527 1.83103 A51 1.89696 -0.00001 0.00101 -0.00087 0.00014 1.89710 A52 1.94118 -0.00001 -0.00336 -0.00066 -0.00402 1.93716 D1 -3.07610 0.00000 -0.00085 0.00087 0.00001 -3.07609 D2 -0.98908 0.00000 -0.00066 0.00080 0.00014 -0.98894 D3 1.15169 -0.00004 0.00005 0.00051 0.00056 1.15225 D4 -1.02804 0.00011 -0.00099 0.00073 -0.00026 -1.02830 D5 1.05898 0.00011 -0.00079 0.00066 -0.00013 1.05884 D6 -3.08343 0.00007 -0.00008 0.00036 0.00029 -3.08315 D7 1.07017 0.00003 -0.00118 0.00041 -0.00077 1.06939 D8 -3.12600 0.00003 -0.00099 0.00035 -0.00065 -3.12665 D9 -0.98523 -0.00001 -0.00028 0.00005 -0.00023 -0.98545 D10 -3.05357 -0.00008 -0.00059 0.00043 -0.00016 -3.05373 D11 1.15869 -0.00008 -0.00027 0.00036 0.00009 1.15879 D12 -0.93496 -0.00006 -0.00003 0.00057 0.00054 -0.93442 D13 1.10079 0.00006 0.00252 -0.00030 0.00222 1.10301 D14 -3.12713 0.00009 0.00315 -0.00027 0.00288 -3.12425 D15 -1.00591 0.00007 0.00271 -0.00006 0.00265 -1.00326 D16 0.93317 -0.00003 0.00017 -0.00074 -0.00058 0.93260 D17 -1.17153 -0.00008 -0.00012 -0.00055 -0.00067 -1.17220 D18 2.97531 0.00005 -0.00021 -0.00016 -0.00037 2.97494 D19 -1.15028 -0.00003 0.00017 -0.00095 -0.00077 -1.15105 D20 3.02820 -0.00007 -0.00011 -0.00076 -0.00087 3.02733 D21 0.89186 0.00005 -0.00021 -0.00036 -0.00057 0.89129 D22 2.96299 0.00002 0.00005 -0.00053 -0.00048 2.96250 D23 0.85828 -0.00002 -0.00023 -0.00035 -0.00058 0.85770 D24 -1.27806 0.00010 -0.00033 0.00005 -0.00028 -1.27834 D25 2.83229 -0.00007 -0.00386 -0.00156 -0.00542 2.82687 D26 0.76782 0.00007 -0.00317 -0.00121 -0.00438 0.76344 D27 -1.36821 -0.00010 -0.00454 -0.00125 -0.00579 -1.37400 D28 2.85051 0.00004 -0.00385 -0.00090 -0.00475 2.84576 D29 0.75966 -0.00010 -0.00489 -0.00140 -0.00630 0.75336 D30 -1.30481 0.00004 -0.00421 -0.00105 -0.00526 -1.31006 D31 -0.86755 0.00002 -0.00023 0.00051 0.00028 -0.86727 D32 1.28944 0.00007 -0.00069 0.00069 0.00000 1.28944 D33 -2.95697 -0.00006 -0.00108 0.00066 -0.00042 -2.95740 D34 1.26472 0.00004 -0.00035 0.00020 -0.00016 1.26456 D35 -2.86148 0.00008 -0.00081 0.00038 -0.00043 -2.86192 D36 -0.82471 -0.00005 -0.00121 0.00035 -0.00086 -0.82557 D37 -2.93872 -0.00001 0.00026 0.00012 0.00038 -2.93834 D38 -0.78173 0.00004 -0.00020 0.00030 0.00011 -0.78163 D39 1.25504 -0.00009 -0.00060 0.00027 -0.00032 1.25472 D40 -1.10381 0.00000 -0.01290 -0.00303 -0.01593 -1.11974 D41 3.05105 -0.00011 -0.01289 -0.00321 -0.01610 3.03495 D42 1.01778 -0.00012 -0.01321 -0.00338 -0.01659 1.00119 D43 -1.35357 0.00004 0.00091 -0.00007 0.00085 -1.35272 D44 0.86576 -0.00003 0.00085 -0.00005 0.00079 0.86655 D45 2.81648 0.00001 0.00169 -0.00065 0.00104 2.81753 D46 2.78477 -0.00007 0.00164 -0.00061 0.00103 2.78580 D47 -1.27909 -0.00013 0.00158 -0.00060 0.00098 -1.27811 D48 0.67164 -0.00009 0.00242 -0.00119 0.00123 0.67287 D49 0.72929 0.00015 0.00143 -0.00008 0.00135 0.73064 D50 2.94862 0.00009 0.00136 -0.00007 0.00129 2.94991 D51 -1.38384 0.00013 0.00221 -0.00066 0.00155 -1.38229 D52 -0.88520 0.00027 0.00375 0.00094 0.00469 -0.88051 D53 1.28649 0.00037 0.00334 0.00125 0.00460 1.29109 D54 -2.92828 0.00026 0.00403 0.00078 0.00480 -2.92348 D55 2.77881 -0.00010 -0.00839 0.00210 -0.00629 2.77252 D56 -1.37074 0.00001 -0.00838 0.00224 -0.00614 -1.37688 D57 0.71996 0.00001 -0.00747 0.00233 -0.00515 0.71482 D58 0.57880 -0.00003 -0.00788 0.00214 -0.00573 0.57307 D59 2.71244 0.00008 -0.00787 0.00228 -0.00559 2.70685 D60 -1.48005 0.00008 -0.00696 0.00237 -0.00459 -1.48464 D61 -1.41321 -0.00006 -0.00838 0.00232 -0.00606 -1.41927 D62 0.72043 0.00005 -0.00837 0.00246 -0.00591 0.71452 D63 2.81113 0.00005 -0.00746 0.00255 -0.00492 2.80621 D64 -1.00324 -0.00001 -0.00195 -0.00003 -0.00198 -1.00522 D65 1.23429 0.00008 -0.00192 -0.00012 -0.00204 1.23225 D66 -2.99478 0.00003 -0.00253 0.00031 -0.00222 -2.99701 D67 1.06407 0.00020 -0.00002 -0.00154 -0.00156 1.06251 D68 -1.05370 -0.00000 -0.00062 -0.00174 -0.00235 -1.05605 D69 -3.09381 0.00021 -0.00083 -0.00132 -0.00215 -3.09596 D70 2.59681 0.00001 -0.01359 -0.00182 -0.01541 2.58140 D71 0.42759 -0.00007 -0.01382 -0.00146 -0.01528 0.41231 D72 -1.47513 0.00007 -0.01686 -0.00221 -0.01908 -1.49421 D73 2.10101 0.00001 0.05184 0.00342 0.05527 2.15628 D74 -0.07038 0.00004 0.04949 0.00302 0.05251 -0.01788 D75 -2.28908 0.00028 0.05067 0.00346 0.05412 -2.23496 D76 0.42222 -0.00015 0.03458 0.00370 0.03827 0.46049 D77 2.61747 -0.00003 0.03610 0.00417 0.04028 2.65775 D78 -1.46478 -0.00011 0.03774 0.00386 0.04160 -1.42317 Item Value Threshold Converged? Maximum Force 0.001126 0.002500 YES RMS Force 0.000162 0.001667 YES Maximum Displacement 0.082267 0.010000 NO RMS Displacement 0.013198 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530925 0.000000 3 C 2.506759 1.547320 0.000000 4 C 2.903389 2.546878 1.547396 0.000000 5 C 2.427691 2.940837 2.566982 1.544148 0.000000 6 C 3.072935 3.811787 3.284712 2.592020 1.544774 7 O 1.393223 2.373222 3.724951 4.167818 3.610941 8 N 2.445864 1.469934 2.464294 3.011520 3.515195 9 O 2.987278 2.452907 1.426472 2.413844 3.063337 10 O 3.625311 3.065104 2.419177 1.412016 2.434574 11 O 1.432968 2.424431 2.875618 2.449709 1.444955 12 O 3.293890 4.469921 4.363244 3.836379 2.489218 13 P 4.228905 5.537072 5.594911 4.810489 3.287234 14 O 5.391625 6.781387 6.887407 6.206800 4.707469 15 O 5.000637 6.042452 5.790405 4.637068 3.268378 16 O 3.665772 5.039955 5.471508 4.774543 3.275971 17 H 1.097445 2.167688 2.751136 3.247345 2.667666 18 H 2.131248 1.104552 2.175059 3.491677 3.907899 19 H 3.455294 2.173439 1.099740 2.138152 3.476191 20 H 3.838384 3.474983 2.155214 1.096557 2.161009 21 H 3.295810 3.820762 3.462329 2.137770 1.092879 22 H 4.114528 4.710811 3.935154 2.976491 2.157542 23 H 3.055192 3.587645 2.941910 2.736359 2.192651 24 H 1.935227 3.224952 4.432335 4.702190 3.848880 25 H 3.322648 2.058837 2.823639 3.593141 4.370978 26 H 2.516174 2.045253 3.335513 3.800710 3.969866 27 H 3.374348 2.649007 1.962682 3.260573 3.947637 28 H 3.206724 2.584614 2.462320 1.923077 2.675803 29 H 5.922603 6.988128 6.690856 5.526622 4.202492 30 H 2.791755 4.102434 4.595792 3.964260 2.551301 6 7 8 9 10 6 C 0.000000 7 O 4.278965 0.000000 8 N 4.760188 2.770946 0.000000 9 O 3.069494 4.262538 3.723342 0.000000 10 O 3.792556 4.621547 2.814451 3.629375 0.000000 11 O 2.482365 2.281690 2.854517 3.538741 3.001072 12 O 1.438071 4.156930 5.417738 4.100387 4.920287 13 P 2.716646 4.767694 6.193750 5.582597 5.591407 14 O 3.898448 5.772959 7.522366 6.695673 7.052308 15 O 2.904763 5.737151 6.525054 5.916832 5.217350 16 O 3.395925 3.827298 5.407870 5.788689 5.274444 17 H 2.713368 2.068477 3.400449 2.664864 4.277753 18 H 4.527336 2.641176 2.158151 2.627874 4.077402 19 H 4.276324 4.525232 2.636081 2.086503 2.516829 20 H 2.695239 5.167595 4.031477 2.543412 2.030160 21 H 2.167030 4.282683 4.075296 4.079451 2.505610 22 H 1.094944 5.330179 5.561751 3.688434 4.065714 23 H 1.088989 4.333756 4.777449 2.294018 4.111275 24 H 4.295921 0.971448 3.682863 4.809562 5.237359 25 H 5.577896 3.589739 1.017635 4.058231 3.267595 26 H 5.191796 2.299026 1.018703 4.475382 3.594944 27 H 3.947464 4.472665 3.940707 0.970258 4.338484 28 H 4.148436 3.982559 1.970659 3.828681 0.984804 29 H 3.672641 6.630698 7.496080 6.725894 6.110702 30 H 3.010766 3.034011 4.420844 5.049333 4.421648 11 12 13 14 15 11 O 0.000000 12 O 2.759364 0.000000 13 P 3.340046 1.620921 0.000000 14 O 4.694239 2.601245 1.472635 0.000000 15 O 3.811915 2.548161 1.631704 2.603990 0.000000 16 O 2.713942 2.535126 1.600597 2.597304 2.562885 17 H 2.071964 2.789852 4.003443 5.001316 4.942459 18 H 3.351564 5.078595 6.256761 7.382411 6.923664 19 H 3.816511 5.431908 6.631937 7.952408 6.700616 20 H 3.376834 4.106099 5.142772 6.472252 4.757519 21 H 2.004252 2.915638 3.199908 4.659648 2.730088 22 H 3.365960 2.084087 3.001943 4.082849 2.653464 23 H 2.964337 2.014207 3.560507 4.561753 3.940741 24 H 2.504278 3.849217 4.258626 5.101731 5.415209 25 H 3.846117 6.327634 7.179295 8.507611 7.470555 26 H 2.968717 5.606582 6.213174 7.472120 6.693241 27 H 4.210159 4.837508 6.351650 7.394770 6.811412 28 H 2.729721 5.092120 5.709188 7.164082 5.543368 29 H 4.770591 3.207456 2.149949 2.576038 0.971417 30 H 1.764669 2.491706 2.161772 3.388064 2.923859 16 17 18 19 20 16 O 0.000000 17 H 3.798574 0.000000 18 H 5.796688 2.435764 0.000000 19 H 6.467423 3.787341 2.587789 0.000000 20 H 5.404085 3.962192 4.288571 2.520002 0.000000 21 H 3.132912 3.654890 4.857396 4.222383 2.583410 22 H 3.955534 3.798120 5.466253 4.792521 2.710570 23 H 4.224572 2.429514 4.086363 3.922408 2.744184 24 H 3.263899 2.284258 3.493393 5.327178 5.647062 25 H 6.425057 4.173699 2.372895 2.603590 4.493239 26 H 5.212210 3.550136 2.543059 3.626660 4.870885 27 H 6.492658 3.010586 2.412310 2.321267 3.431483 28 H 5.134842 4.048933 3.603972 2.580872 2.817315 29 H 3.246418 5.790687 7.845801 7.595101 5.543300 30 H 0.988715 3.106476 4.906718 5.563928 4.709891 21 22 23 24 25 21 H 0.000000 22 H 2.365546 0.000000 23 H 3.062581 1.776261 0.000000 24 H 4.434199 5.340406 4.444269 0.000000 25 H 4.936827 6.336237 5.483336 4.542337 0.000000 26 H 4.458391 6.067454 5.285093 3.181465 1.644332 27 H 4.985173 4.609804 3.089289 5.076292 4.098593 28 H 2.837616 4.623656 4.446253 4.671721 2.488476 29 H 3.655160 3.261194 4.643086 6.243441 8.439478 30 H 2.541738 3.719682 3.781732 2.654846 5.437985 26 27 28 29 30 26 H 0.000000 27 H 4.655421 0.000000 28 H 2.676717 4.415048 0.000000 29 H 7.657394 7.618653 6.481174 0.000000 30 H 4.255499 5.738654 4.207715 3.774368 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.176052 1.229104 0.494348 2 6 0 2.615911 0.718494 0.395269 3 6 0 2.616654 -0.821792 0.542636 4 6 0 1.641180 -1.470188 -0.468536 5 6 0 0.246269 -0.808420 -0.442498 6 6 0 -0.634618 -1.240448 0.750698 7 8 0 1.180949 2.604906 0.274770 8 7 0 3.169191 1.086016 -0.916033 9 8 0 2.227812 -1.211477 1.858603 10 8 0 2.198145 -1.415506 -1.764911 11 8 0 0.377916 0.627699 -0.532632 12 8 0 -1.686908 -0.304733 1.042539 13 15 0 -2.875154 0.111925 0.021827 14 8 0 -4.153703 0.435412 0.677052 15 8 0 -2.955729 -1.162453 -0.994010 16 8 0 -2.234314 1.292496 -0.848511 17 1 0 0.753929 0.975315 1.475056 18 1 0 3.171191 1.162137 1.240774 19 1 0 3.618054 -1.207897 0.302741 20 1 0 1.532280 -2.528541 -0.203077 21 1 0 -0.253898 -1.076992 -1.376355 22 1 0 -1.059913 -2.224680 0.528628 23 1 0 -0.056560 -1.306606 1.671225 24 1 0 0.281378 2.943318 0.416050 25 1 0 4.185178 1.030240 -0.900503 26 1 0 2.915040 2.049307 -1.128711 27 1 0 2.893925 -0.886116 2.484568 28 1 0 2.471544 -0.477884 -1.891228 29 1 0 -3.861381 -1.513588 -0.981839 30 1 0 -1.249826 1.209769 -0.887187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8727836 0.3083397 0.2834017 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1504.7511646253 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1235.00158124 A.U. after 10 cycles Convg = 0.5709D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000745517 RMS 0.000125399 Step number 55 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.26D-01 DXMaxT set to 8.33D-01 Eigenvalues --- -24.06933 0.00075 0.00290 0.00306 0.00400 Eigenvalues --- 0.00607 0.00751 0.01080 0.01108 0.01434 Eigenvalues --- 0.02518 0.03236 0.03444 0.03838 0.04304 Eigenvalues --- 0.04773 0.04900 0.05132 0.05518 0.05568 Eigenvalues --- 0.05730 0.05857 0.06149 0.06283 0.06561 Eigenvalues --- 0.07091 0.07171 0.07654 0.09151 0.09485 Eigenvalues --- 0.09746 0.11087 0.11603 0.12683 0.14002 Eigenvalues --- 0.14508 0.14982 0.15128 0.15492 0.16035 Eigenvalues --- 0.16099 0.16158 0.16475 0.17015 0.17688 Eigenvalues --- 0.17877 0.18277 0.19571 0.20160 0.21468 Eigenvalues --- 0.23070 0.24485 0.25613 0.25779 0.26709 Eigenvalues --- 0.27711 0.28816 0.29160 0.31656 0.34184 Eigenvalues --- 0.34403 0.34431 0.34461 0.34515 0.34670 Eigenvalues --- 0.35094 0.35917 0.37402 0.38022 0.40123 Eigenvalues --- 0.41028 0.43495 0.43996 0.44408 0.47159 Eigenvalues --- 0.51244 0.51557 0.52622 0.57891 0.70285 Eigenvalues --- 0.77077 0.81286 0.99522 1.735071000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 24.069334 Eigenvector: 1 R1 0.00693 R2 -0.00552 R3 -0.05412 R4 0.00449 R5 -0.02120 R6 -0.07139 R7 0.03052 R8 -0.02652 R9 0.01295 R10 0.01728 R11 -0.02613 R12 0.10021 R13 0.03165 R14 0.08713 R15 -0.08118 R16 0.02323 R17 0.06116 R18 -0.00301 R19 0.01992 R20 0.04864 R21 -0.04166 R22 -0.08493 R23 0.01839 R24 0.02399 R25 0.50894 R26 -0.11606 R27 0.25803 R28 0.25686 R29 0.01007 R30 -0.00235 A1 0.03025 A2 0.01337 A3 0.00024 A4 -0.07998 A5 0.02288 A6 0.01188 A7 -0.00654 A8 0.01401 A9 -0.03200 A10 0.01275 A11 -0.01881 A12 0.02858 A13 -0.04465 A14 0.00275 A15 0.01942 A16 0.00169 A17 -0.02769 A18 0.04710 A19 -0.00912 A20 -0.06724 A21 -0.04145 A22 0.03236 A23 -0.01641 A24 0.10613 A25 -0.14778 A26 0.05614 A27 0.02390 A28 0.09437 A29 0.03726 A30 -0.05773 A31 0.04411 A32 -0.03853 A33 -0.07214 A34 -0.04427 A35 0.08070 A36 0.03289 A37 0.01404 A38 0.07878 A39 0.07748 A40 0.00134 A41 -0.01427 A42 0.10149 A43 -0.05118 A44 -0.20869 A45 0.03228 A46 -0.01778 A47 -0.11870 A48 -0.09912 A49 -0.01033 A50 0.22511 A51 0.02002 A52 -0.03858 D1 0.00888 D2 0.02879 D3 0.05206 D4 -0.06227 D5 -0.04235 D6 -0.01909 D7 -0.03901 D8 -0.01910 D9 0.00416 D10 0.04089 D11 0.05280 D12 0.07599 D13 -0.00520 D14 -0.00753 D15 -0.02117 D16 0.03337 D17 0.05941 D18 -0.01477 D19 0.01266 D20 0.03870 D21 -0.03548 D22 -0.01896 D23 0.00707 D24 -0.06710 D25 0.05218 D26 -0.04347 D27 0.06026 D28 -0.03539 D29 0.06486 D30 -0.03080 D31 -0.00706 D32 -0.02070 D33 0.04608 D34 -0.03077 D35 -0.04441 D36 0.02236 D37 0.01043 D38 -0.00320 D39 0.06357 D40 -0.03880 D41 0.01393 D42 0.01993 D43 -0.03454 D44 0.02258 D45 -0.00567 D46 0.03547 D47 0.09260 D48 0.06434 D49 -0.10259 D50 -0.04547 D51 -0.07372 D52 -0.19380 D53 -0.23040 D54 -0.16807 D55 0.07524 D56 0.02060 D57 -0.00770 D58 0.04055 D59 -0.01409 D60 -0.04239 D61 0.03498 D62 -0.01966 D63 -0.04796 D64 0.01208 D65 -0.06588 D66 -0.00994 D67 -0.05851 D68 -0.00732 D69 -0.06818 D70 -0.08946 D71 0.02765 D72 -0.17037 D73 -0.04067 D74 -0.00990 D75 -0.10079 D76 0.08027 D77 0.02455 D78 0.06482 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.31373 -0.00845 -0.92905 0.18384 0.69668 DIIS coeff's: -0.04450 -0.42474 0.08343 0.14970 -0.02659 DIIS coeff's: 0.05337 -0.10363 0.04345 0.00909 0.01490 DIIS coeff's: -0.01101 -0.00118 0.00306 -0.00210 Cosine: 0.901 > 0.500 Length: 1.782 GDIIS step was calculated using 19 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00357220 RMS(Int)= 0.00000883 Iteration 2 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89303 -0.00005 -0.00038 0.00008 -0.00031 2.89272 R2 2.63281 -0.00012 -0.00046 -0.00013 -0.00060 2.63221 R3 2.70792 0.00030 0.00146 -0.00008 0.00138 2.70930 R4 2.07387 -0.00002 -0.00017 0.00000 -0.00017 2.07371 R5 2.92401 0.00003 0.00047 -0.00013 0.00034 2.92435 R6 2.77777 0.00007 -0.00043 0.00008 -0.00035 2.77742 R7 2.08730 -0.00002 0.00012 -0.00005 0.00008 2.08738 R8 2.92416 -0.00001 -0.00032 0.00004 -0.00028 2.92388 R9 2.69564 0.00003 -0.00007 0.00021 0.00014 2.69578 R10 2.07821 -0.00003 -0.00001 -0.00003 -0.00004 2.07816 R11 2.91802 0.00008 0.00017 0.00011 0.00028 2.91830 R12 2.66832 -0.00011 0.00017 -0.00002 0.00015 2.66847 R13 2.07219 -0.00004 0.00001 -0.00001 -0.00001 2.07219 R14 2.91920 -0.00022 0.00002 -0.00015 -0.00013 2.91907 R15 2.73057 0.00013 -0.00062 0.00021 -0.00041 2.73016 R16 2.06524 -0.00003 0.00006 -0.00004 0.00002 2.06526 R17 2.71756 0.00027 0.00049 0.00034 0.00083 2.71839 R18 2.06914 -0.00000 -0.00009 0.00003 -0.00006 2.06909 R19 2.05789 -0.00003 0.00001 -0.00004 -0.00003 2.05786 R20 1.83577 -0.00006 -0.00004 0.00003 -0.00001 1.83576 R21 1.92305 0.00005 0.00000 -0.00005 -0.00004 1.92301 R22 1.92507 0.00010 -0.00003 -0.00004 -0.00007 1.92500 R23 1.83352 -0.00004 -0.00004 -0.00004 -0.00008 1.83344 R24 1.86101 -0.00006 -0.00026 0.00010 -0.00016 1.86085 R25 3.06310 -0.00065 -0.00025 -0.00001 -0.00026 3.06284 R26 2.78288 0.00016 0.00008 -0.00003 0.00005 2.78293 R27 3.08347 -0.00075 -0.00134 0.00001 -0.00133 3.08214 R28 3.02469 -0.00008 0.00111 0.00009 0.00120 3.02589 R29 1.83571 -0.00006 -0.00020 0.00005 -0.00015 1.83556 R30 1.86840 0.00007 0.00034 -0.00011 0.00023 1.86863 A1 1.89215 -0.00002 0.00049 0.00010 0.00059 1.89274 A2 1.91504 -0.00005 -0.00052 0.00000 -0.00052 1.91453 A3 1.92034 0.00002 0.00032 -0.00000 0.00031 1.92065 A4 1.87911 0.00011 -0.00026 -0.00003 -0.00028 1.87882 A5 1.95040 -0.00003 0.00050 -0.00008 0.00042 1.95082 A6 1.90620 -0.00003 -0.00056 0.00001 -0.00055 1.90565 A7 1.90319 0.00003 -0.00012 0.00006 -0.00006 1.90313 A8 1.90535 -0.00001 0.00018 -0.00013 0.00005 1.90540 A9 1.86431 0.00002 -0.00009 -0.00015 -0.00024 1.86407 A10 1.91099 -0.00003 0.00027 0.00002 0.00029 1.91128 A11 1.90358 0.00002 -0.00066 0.00011 -0.00055 1.90304 A12 1.97493 -0.00002 0.00040 0.00008 0.00048 1.97541 A13 1.93326 0.00008 0.00006 -0.00004 0.00003 1.93329 A14 1.93871 -0.00001 -0.00031 0.00005 -0.00026 1.93845 A15 1.90620 -0.00004 -0.00045 0.00026 -0.00019 1.90601 A16 1.89287 -0.00001 0.00019 0.00006 0.00025 1.89312 A17 1.85914 0.00004 0.00031 -0.00019 0.00012 1.85926 A18 1.93215 -0.00006 0.00023 -0.00015 0.00008 1.93223 A19 1.95937 0.00004 -0.00003 -0.00006 -0.00009 1.95929 A20 1.91247 0.00009 -0.00023 -0.00006 -0.00029 1.91217 A21 1.88477 0.00004 0.00036 -0.00016 0.00020 1.88496 A22 1.93393 -0.00007 -0.00011 0.00012 0.00002 1.93395 A23 1.89635 0.00002 -0.00005 0.00005 -0.00000 1.89635 A24 1.87424 -0.00012 0.00008 0.00011 0.00020 1.87444 A25 1.99138 0.00019 -0.00029 0.00007 -0.00022 1.99116 A26 1.92047 -0.00010 0.00011 -0.00016 -0.00004 1.92042 A27 1.86889 -0.00004 -0.00004 -0.00009 -0.00013 1.86876 A28 1.95853 -0.00010 -0.00003 0.00007 0.00004 1.95857 A29 1.90743 -0.00004 0.00016 0.00002 0.00019 1.90762 A30 1.80559 0.00009 0.00013 0.00008 0.00021 1.80579 A31 1.97364 0.00006 -0.00043 -0.00007 -0.00050 1.97314 A32 1.89255 0.00006 0.00074 -0.00022 0.00052 1.89306 A33 1.94681 0.00005 -0.00004 0.00018 0.00015 1.94696 A34 1.91965 0.00001 -0.00004 -0.00003 -0.00008 1.91957 A35 1.83010 -0.00014 -0.00036 0.00013 -0.00023 1.82987 A36 1.89971 -0.00004 0.00011 0.00002 0.00013 1.89984 A37 1.89423 -0.00000 0.00031 -0.00010 0.00021 1.89445 A38 1.92673 -0.00009 0.00029 0.00003 0.00033 1.92706 A39 1.90579 -0.00007 0.00052 -0.00005 0.00047 1.90626 A40 1.87978 -0.00001 0.00006 0.00014 0.00021 1.87999 A41 1.89276 0.00002 0.00015 -0.00012 0.00003 1.89278 A42 1.83811 -0.00010 0.00015 -0.00005 0.00010 1.83821 A43 2.00773 0.00004 -0.00036 -0.00012 -0.00048 2.00725 A44 2.18447 0.00048 0.00042 -0.00018 0.00023 2.18470 A45 1.99626 -0.00005 -0.00032 0.00020 -0.00012 1.99613 A46 1.80028 -0.00001 -0.00000 0.00003 0.00002 1.80030 A47 1.81162 0.00029 0.00014 0.00005 0.00018 1.81181 A48 1.98853 0.00013 0.00033 -0.00007 0.00025 1.98878 A49 2.01255 -0.00005 0.00007 -0.00012 -0.00006 2.01249 A50 1.83103 -0.00030 -0.00020 -0.00008 -0.00029 1.83074 A51 1.89710 -0.00002 0.00046 0.00001 0.00047 1.89757 A52 1.93716 0.00001 -0.00116 -0.00007 -0.00122 1.93593 D1 -3.07609 -0.00000 -0.00027 0.00000 -0.00026 -3.07635 D2 -0.98894 -0.00003 0.00009 -0.00002 0.00008 -0.98886 D3 1.15225 -0.00005 0.00062 -0.00008 0.00054 1.15279 D4 -1.02830 0.00008 -0.00058 0.00003 -0.00056 -1.02886 D5 1.05884 0.00005 -0.00022 0.00001 -0.00021 1.05863 D6 -3.08315 0.00004 0.00031 -0.00006 0.00025 -3.08290 D7 1.06939 0.00004 -0.00140 0.00004 -0.00136 1.06803 D8 -3.12665 0.00001 -0.00104 0.00002 -0.00102 -3.12766 D9 -0.98545 -0.00001 -0.00051 -0.00005 -0.00055 -0.98601 D10 -3.05373 -0.00007 0.00395 -0.00000 0.00395 -3.04978 D11 1.15879 -0.00006 0.00444 -0.00005 0.00439 1.16318 D12 -0.93442 -0.00008 0.00499 0.00001 0.00500 -0.92942 D13 1.10301 0.00002 0.00082 0.00012 0.00094 1.10395 D14 -3.12425 0.00003 0.00097 0.00023 0.00120 -3.12305 D15 -1.00326 0.00004 0.00110 0.00012 0.00121 -1.00205 D16 0.93260 -0.00003 0.00036 -0.00004 0.00032 0.93292 D17 -1.17220 -0.00007 0.00028 -0.00012 0.00016 -1.17204 D18 2.97494 0.00004 0.00050 -0.00014 0.00036 2.97530 D19 -1.15105 -0.00001 0.00005 0.00007 0.00013 -1.15092 D20 3.02733 -0.00005 -0.00002 -0.00001 -0.00003 3.02730 D21 0.89129 0.00006 0.00020 -0.00003 0.00017 0.89146 D22 2.96250 0.00002 -0.00018 -0.00012 -0.00030 2.96220 D23 0.85770 -0.00002 -0.00026 -0.00020 -0.00046 0.85724 D24 -1.27834 0.00009 -0.00004 -0.00022 -0.00026 -1.27860 D25 2.82687 -0.00007 0.00208 0.00019 0.00227 2.82914 D26 0.76344 0.00004 0.00151 0.00002 0.00153 0.76498 D27 -1.37400 -0.00006 0.00220 0.00020 0.00240 -1.37160 D28 2.84576 0.00005 0.00163 0.00003 0.00166 2.84742 D29 0.75336 -0.00008 0.00182 0.00041 0.00223 0.75560 D30 -1.31006 0.00004 0.00125 0.00025 0.00150 -1.30856 D31 -0.86727 0.00001 0.00029 -0.00019 0.00010 -0.86717 D32 1.28944 0.00002 -0.00004 -0.00012 -0.00016 1.28928 D33 -2.95740 -0.00006 0.00013 -0.00010 0.00002 -2.95737 D34 1.26456 0.00005 0.00007 -0.00011 -0.00004 1.26451 D35 -2.86192 0.00006 -0.00026 -0.00004 -0.00030 -2.86222 D36 -0.82557 -0.00002 -0.00009 -0.00002 -0.00012 -0.82569 D37 -2.93834 -0.00001 0.00061 -0.00037 0.00024 -2.93810 D38 -0.78163 0.00000 0.00028 -0.00030 -0.00002 -0.78164 D39 1.25472 -0.00008 0.00045 -0.00028 0.00017 1.25489 D40 -1.11974 0.00003 -0.00852 -0.00087 -0.00939 -1.12913 D41 3.03495 -0.00006 -0.00853 -0.00090 -0.00943 3.02552 D42 1.00119 -0.00006 -0.00914 -0.00061 -0.00975 0.99144 D43 -1.35272 0.00006 0.00024 0.00034 0.00058 -1.35214 D44 0.86655 -0.00002 0.00006 0.00036 0.00042 0.86696 D45 2.81753 0.00002 0.00024 0.00033 0.00057 2.81810 D46 2.78580 -0.00004 0.00064 0.00037 0.00101 2.78682 D47 -1.27811 -0.00011 0.00046 0.00039 0.00085 -1.27726 D48 0.67287 -0.00008 0.00064 0.00036 0.00101 0.67387 D49 0.73064 0.00014 0.00064 0.00013 0.00077 0.73141 D50 2.94991 0.00007 0.00045 0.00015 0.00061 2.95052 D51 -1.38229 0.00010 0.00064 0.00012 0.00076 -1.38153 D52 -0.88051 0.00023 -0.00327 0.00002 -0.00325 -0.88376 D53 1.29109 0.00030 -0.00354 -0.00002 -0.00356 1.28753 D54 -2.92348 0.00021 -0.00361 0.00018 -0.00344 -2.92692 D55 2.77252 -0.00010 -0.00311 -0.00017 -0.00327 2.76925 D56 -1.37688 -0.00001 -0.00293 -0.00041 -0.00333 -1.38021 D57 0.71482 0.00001 -0.00233 -0.00041 -0.00274 0.71207 D58 0.57307 -0.00003 -0.00299 -0.00006 -0.00306 0.57001 D59 2.70685 0.00006 -0.00282 -0.00030 -0.00312 2.70373 D60 -1.48464 0.00008 -0.00222 -0.00031 -0.00253 -1.48717 D61 -1.41927 -0.00005 -0.00323 -0.00022 -0.00345 -1.42271 D62 0.71452 0.00004 -0.00305 -0.00046 -0.00351 0.71101 D63 2.80621 0.00006 -0.00246 -0.00046 -0.00292 2.80329 D64 -1.00522 -0.00001 -0.00045 -0.00034 -0.00079 -1.00601 D65 1.23225 0.00008 -0.00078 -0.00031 -0.00109 1.23115 D66 -2.99701 0.00003 -0.00053 -0.00020 -0.00073 -2.99774 D67 1.06251 0.00016 0.00340 0.00043 0.00383 1.06634 D68 -1.05605 0.00004 0.00279 0.00077 0.00356 -1.05249 D69 -3.09596 0.00016 0.00287 0.00070 0.00357 -3.09239 D70 2.58140 0.00009 0.00277 -0.00006 0.00271 2.58411 D71 0.41231 -0.00004 0.00257 -0.00011 0.00245 0.41476 D72 -1.49421 0.00020 0.00274 -0.00005 0.00269 -1.49153 D73 2.15628 0.00001 0.00375 0.00059 0.00434 2.16062 D74 -0.01788 0.00001 0.00396 0.00037 0.00433 -0.01355 D75 -2.23496 0.00022 0.00381 0.00063 0.00445 -2.23051 D76 0.46049 -0.00014 -0.00770 -0.00031 -0.00801 0.45249 D77 2.65775 -0.00002 -0.00796 -0.00009 -0.00806 2.64969 D78 -1.42317 -0.00013 -0.00767 -0.00033 -0.00800 -1.43117 Item Value Threshold Converged? Maximum Force 0.000746 0.002500 YES RMS Force 0.000125 0.001667 YES Maximum Displacement 0.015040 0.010000 NO RMS Displacement 0.003571 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530763 0.000000 3 C 2.506723 1.547499 0.000000 4 C 2.903550 2.546930 1.547250 0.000000 5 C 2.427750 2.940743 2.566907 1.544297 0.000000 6 C 3.072102 3.810999 3.284048 2.591903 1.544705 7 O 1.392907 2.373339 3.725017 4.167888 3.610553 8 N 2.445621 1.469747 2.464540 3.011748 3.515078 9 O 2.986962 2.452902 1.426548 2.413997 3.063481 10 O 3.625329 3.064786 2.418868 1.412096 2.434778 11 O 1.433701 2.424447 2.875635 2.449620 1.444737 12 O 3.289914 4.466398 4.360822 3.835888 2.489110 13 P 4.226798 5.535748 5.594673 4.812420 3.289083 14 O 5.385890 6.776780 6.885262 6.208324 4.708982 15 O 5.003659 6.047193 5.795538 4.644639 3.274806 16 O 3.665463 5.039131 5.470661 4.773624 3.274923 17 H 1.097357 2.167709 2.750622 3.246558 2.666656 18 H 2.130954 1.104592 2.174840 3.491439 3.907602 19 H 3.455153 2.173438 1.099717 2.138097 3.476192 20 H 3.838529 3.475154 2.155231 1.096554 2.161135 21 H 3.296288 3.820929 3.462267 2.137810 1.092890 22 H 4.114137 4.711444 3.936650 2.978337 2.157843 23 H 3.055736 3.587463 2.940823 2.735322 2.192682 24 H 1.935085 3.224891 4.432228 4.703112 3.849727 25 H 3.322809 2.058876 2.822950 3.591882 4.369980 26 H 2.516962 2.045386 3.336104 3.801868 3.971072 27 H 3.380282 2.653179 1.962737 3.260190 3.950147 28 H 3.206103 2.585106 2.463446 1.923158 2.674279 29 H 5.925116 6.993022 6.697351 5.536113 4.210075 30 H 2.790268 4.100653 4.593817 3.962601 2.549348 6 7 8 9 10 6 C 0.000000 7 O 4.277498 0.000000 8 N 4.759499 2.771203 0.000000 9 O 3.068905 4.262042 3.723392 0.000000 10 O 3.792731 4.621664 2.814357 3.629438 0.000000 11 O 2.482158 2.281796 2.854035 3.539021 3.000602 12 O 1.438512 4.151826 5.414727 4.097652 4.920346 13 P 2.717071 4.763967 6.193458 5.581230 5.594677 14 O 3.899372 5.764285 7.519023 6.692254 7.055427 15 O 2.905518 5.739084 6.532334 5.918995 5.228177 16 O 3.395460 3.826411 5.406559 5.788169 5.273338 17 H 2.711266 2.068423 3.400266 2.664042 4.277000 18 H 4.526062 2.641509 2.158350 2.627115 4.076998 19 H 4.275840 4.525336 2.636349 2.086605 2.516515 20 H 2.695355 5.167575 4.031812 2.543829 2.030368 21 H 2.167116 4.282874 4.075600 4.079499 2.506032 22 H 1.094913 5.328708 5.562428 3.690182 4.067731 23 H 1.088973 4.333963 4.777141 2.292830 4.110475 24 H 4.294684 0.971440 3.684074 4.807980 5.239138 25 H 5.576570 3.591188 1.017612 4.057781 3.265445 26 H 5.192257 2.300275 1.018665 4.475670 3.595805 27 H 3.949697 4.479152 3.943250 0.970216 4.337284 28 H 4.147074 3.982045 1.971582 3.829687 0.984720 29 H 3.675946 6.631119 7.503346 6.729711 6.123379 30 H 3.008527 3.032630 4.419378 5.047144 4.420511 11 12 13 14 15 11 O 0.000000 12 O 2.757761 0.000000 13 P 3.340376 1.620785 0.000000 14 O 4.692616 2.601048 1.472662 0.000000 15 O 3.817271 2.547527 1.631000 2.603621 0.000000 16 O 2.713124 2.535701 1.601233 2.597825 2.562544 17 H 2.072139 2.784170 3.999177 4.993338 4.941542 18 H 3.351721 5.074072 6.254178 7.375652 6.926759 19 H 3.816385 5.429779 6.632207 7.950900 6.706958 20 H 3.376760 4.106451 5.145083 6.475159 4.764344 21 H 2.004235 2.917187 3.204152 4.664561 2.740175 22 H 3.365433 2.084391 3.000975 4.084146 2.651249 23 H 2.965405 2.014400 3.560572 4.561453 3.940273 24 H 2.506373 3.844081 4.255092 5.092247 5.417045 25 H 3.845408 6.324331 7.178743 8.504081 7.477341 26 H 2.969787 5.604548 6.213902 7.469126 6.701667 27 H 4.215064 4.838991 6.354361 7.395133 6.816009 28 H 2.727358 5.089656 5.709397 7.163291 5.551393 29 H 4.775589 3.208664 2.149584 2.576070 0.971336 30 H 1.763010 2.489299 2.161600 3.386677 2.926775 16 17 18 19 20 16 O 0.000000 17 H 3.798079 0.000000 18 H 5.796071 2.435857 0.000000 19 H 6.466472 3.786844 2.587462 0.000000 20 H 5.403141 3.961328 4.288371 2.520186 0.000000 21 H 3.131924 3.654149 4.857412 4.222401 2.583122 22 H 3.952490 3.796346 5.466446 4.794562 2.713250 23 H 4.225823 2.429372 4.085719 3.921140 2.742684 24 H 3.265552 2.282799 3.492438 5.327185 5.647607 25 H 6.423721 4.174040 2.374073 2.602507 4.492006 26 H 5.212534 3.550958 2.543064 3.626866 4.872019 27 H 6.497684 3.017498 2.416765 2.318050 3.429338 28 H 5.131136 4.047864 3.604906 2.582975 2.817707 29 H 3.244807 5.789517 7.848827 7.603125 5.553189 30 H 0.988837 3.104167 4.904965 5.562056 4.708100 21 22 23 24 25 21 H 0.000000 22 H 2.365102 0.000000 23 H 3.062371 1.776308 0.000000 24 H 4.436340 5.338766 4.444158 0.000000 25 H 4.935970 6.336331 5.482322 4.544303 0.000000 26 H 4.460272 6.068844 5.286052 3.184140 1.644406 27 H 4.986993 4.612691 3.091366 5.081659 4.099689 28 H 2.835805 4.623762 4.445089 4.672620 2.488403 29 H 3.666182 3.263276 4.644784 6.243174 8.446494 30 H 2.540864 3.715914 3.780839 2.656377 5.436456 26 27 28 29 30 26 H 0.000000 27 H 4.659198 0.000000 28 H 2.677790 4.416475 0.000000 29 H 7.665153 7.624440 6.490227 0.000000 30 H 4.255987 5.741796 4.204261 3.776118 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174141 1.228805 0.494104 2 6 0 2.614536 0.719911 0.396517 3 6 0 2.616798 -0.820572 0.543687 4 6 0 1.643574 -1.469896 -0.468832 5 6 0 0.247822 -0.809482 -0.444667 6 6 0 -0.633688 -1.242069 0.747776 7 8 0 1.176928 2.604403 0.275222 8 7 0 3.168958 1.088591 -0.913768 9 8 0 2.226687 -1.210538 1.859277 10 8 0 2.202568 -1.414042 -1.764371 11 8 0 0.378155 0.626522 -0.535051 12 8 0 -1.684799 -0.304634 1.040519 13 15 0 -2.874942 0.111683 0.022096 14 8 0 -4.150547 0.440861 0.680281 15 8 0 -2.961789 -1.165222 -0.988909 16 8 0 -2.233599 1.288015 -0.854755 17 1 0 0.750522 0.973344 1.473635 18 1 0 3.167992 1.163536 1.243280 19 1 0 3.619022 -1.205314 0.305155 20 1 0 1.535351 -2.528423 -0.203802 21 1 0 -0.250896 -1.079045 -1.379025 22 1 0 -1.060639 -2.225316 0.524679 23 1 0 -0.056021 -1.309944 1.668405 24 1 0 0.277465 2.941962 0.419154 25 1 0 4.184871 1.031960 -0.897951 26 1 0 2.915485 2.052102 -1.126081 27 1 0 2.896038 -0.891834 2.485151 28 1 0 2.472191 -0.475481 -1.891178 29 1 0 -3.869084 -1.511846 -0.976176 30 1 0 -1.248798 1.205811 -0.889525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8728574 0.3083350 0.2834024 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1504.7569949749 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1235.00158315 A.U. after 8 cycles Convg = 0.5587D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000599647 RMS 0.000115314 Step number 56 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.68D+00 RLast= 2.86D-02 DXMaxT set to 8.33D-01 Eigenvalues --- -24.76995 0.00070 0.00329 0.00359 0.00410 Eigenvalues --- 0.00609 0.00715 0.01028 0.01089 0.01425 Eigenvalues --- 0.02534 0.03223 0.03445 0.03831 0.04297 Eigenvalues --- 0.04725 0.04886 0.05119 0.05507 0.05533 Eigenvalues --- 0.05722 0.05850 0.06047 0.06268 0.06574 Eigenvalues --- 0.07068 0.07160 0.07630 0.09166 0.09399 Eigenvalues --- 0.09723 0.11058 0.11625 0.12486 0.14014 Eigenvalues --- 0.14500 0.14964 0.15115 0.15759 0.16019 Eigenvalues --- 0.16119 0.16142 0.16534 0.16999 0.17670 Eigenvalues --- 0.18113 0.18458 0.19553 0.20271 0.21676 Eigenvalues --- 0.23050 0.24466 0.25594 0.25711 0.26504 Eigenvalues --- 0.27602 0.28845 0.29220 0.31661 0.33065 Eigenvalues --- 0.34404 0.34406 0.34457 0.34463 0.34670 Eigenvalues --- 0.34735 0.35120 0.36576 0.38084 0.40168 Eigenvalues --- 0.40742 0.42806 0.43924 0.44219 0.44433 Eigenvalues --- 0.51240 0.51554 0.52565 0.55253 0.66225 Eigenvalues --- 0.76298 0.78255 0.99524 1.680781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 24.769945 Eigenvector: 1 R1 0.00584 R2 -0.00911 R3 -0.04714 R4 0.00392 R5 -0.02062 R6 -0.07290 R7 0.03114 R8 -0.02761 R9 0.01339 R10 0.01728 R11 -0.02505 R12 0.10074 R13 0.03171 R14 0.08591 R15 -0.08132 R16 0.02327 R17 0.06959 R18 -0.00325 R19 0.01973 R20 0.04873 R21 -0.04180 R22 -0.08536 R23 0.01812 R24 0.02301 R25 0.50969 R26 -0.11575 R27 0.24771 R28 0.26406 R29 0.00832 R30 0.00045 A1 0.03105 A2 0.01268 A3 0.00084 A4 -0.08024 A5 0.02280 A6 0.01143 A7 -0.00644 A8 0.01428 A9 -0.03239 A10 0.01271 A11 -0.01907 A12 0.02887 A13 -0.04399 A14 0.00250 A15 0.01908 A16 0.00145 A17 -0.02773 A18 0.04733 A19 -0.00837 A20 -0.06733 A21 -0.04189 A22 0.03189 A23 -0.01653 A24 0.10648 A25 -0.14831 A26 0.05570 A27 0.02369 A28 0.09518 A29 0.03756 A30 -0.05767 A31 0.04795 A32 -0.03806 A33 -0.07358 A34 -0.04632 A35 0.07966 A36 0.03298 A37 0.01436 A38 0.07914 A39 0.07815 A40 0.00107 A41 -0.01424 A42 0.10209 A43 -0.05204 A44 -0.20395 A45 0.03219 A46 -0.01874 A47 -0.11589 A48 -0.09934 A49 -0.01204 A50 0.22558 A51 0.01991 A52 -0.04089 D1 0.00924 D2 0.02933 D3 0.05286 D4 -0.06215 D5 -0.04206 D6 -0.01853 D7 -0.03952 D8 -0.01944 D9 0.00409 D10 0.04054 D11 0.05300 D12 0.07697 D13 -0.00473 D14 -0.00659 D15 -0.02069 D16 0.03367 D17 0.05973 D18 -0.01432 D19 0.01260 D20 0.03865 D21 -0.03539 D22 -0.01919 D23 0.00686 D24 -0.06718 D25 0.05243 D26 -0.04371 D27 0.06078 D28 -0.03536 D29 0.06523 D30 -0.03092 D31 -0.00689 D32 -0.02065 D33 0.04623 D34 -0.03066 D35 -0.04442 D36 0.02246 D37 0.01067 D38 -0.00309 D39 0.06379 D40 -0.03916 D41 0.01306 D42 0.01909 D43 -0.03436 D44 0.02308 D45 -0.00542 D46 0.03559 D47 0.09303 D48 0.06452 D49 -0.10257 D50 -0.04513 D51 -0.07364 D52 -0.19486 D53 -0.23088 D54 -0.16871 D55 0.07562 D56 0.02128 D57 -0.00759 D58 0.04129 D59 -0.01305 D60 -0.04191 D61 0.03495 D62 -0.01939 D63 -0.04825 D64 0.01212 D65 -0.06629 D66 -0.00952 D67 -0.05615 D68 -0.00675 D69 -0.06614 D70 -0.09038 D71 0.02772 D72 -0.17142 D73 -0.04161 D74 -0.00990 D75 -0.09885 D76 0.07957 D77 0.02477 D78 0.06394 DIIS coeff's: 0.88551 0.48432 -0.50172 -0.22193 0.55431 DIIS coeff's: 0.01995 -0.35465 0.06129 0.08453 0.05506 DIIS coeff's: -0.11699 0.06236 -0.02129 0.01002 -0.00289 DIIS coeff's: 0.00297 -0.00236 0.00028 0.00117 0.00006 Cosine: 0.968 > 0.500 Length: 0.998 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00221675 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89272 -0.00002 -0.00003 -0.00001 -0.00004 2.89269 R2 2.63221 -0.00002 -0.00012 0.00003 -0.00009 2.63212 R3 2.70930 0.00011 0.00029 -0.00010 0.00019 2.70950 R4 2.07371 -0.00000 0.00001 -0.00000 0.00000 2.07371 R5 2.92435 0.00000 -0.00002 -0.00004 -0.00006 2.92429 R6 2.77742 0.00011 0.00003 0.00004 0.00007 2.77749 R7 2.08738 -0.00005 0.00002 -0.00004 -0.00003 2.08735 R8 2.92388 0.00005 -0.00010 0.00006 -0.00004 2.92384 R9 2.69578 0.00001 0.00002 0.00008 0.00010 2.69588 R10 2.07816 -0.00003 -0.00001 -0.00002 -0.00002 2.07814 R11 2.91830 0.00005 0.00007 -0.00004 0.00003 2.91833 R12 2.66847 -0.00017 -0.00001 -0.00003 -0.00003 2.66844 R13 2.07219 -0.00005 -0.00003 0.00003 0.00000 2.07219 R14 2.91907 -0.00014 -0.00010 -0.00013 -0.00023 2.91884 R15 2.73016 0.00015 0.00006 0.00010 0.00016 2.73031 R16 2.06526 -0.00001 -0.00000 0.00001 0.00001 2.06527 R17 2.71839 0.00006 0.00010 0.00018 0.00028 2.71867 R18 2.06909 -0.00000 -0.00006 0.00002 -0.00004 2.06904 R19 2.05786 -0.00003 -0.00004 0.00001 -0.00003 2.05783 R20 1.83576 -0.00007 -0.00001 0.00002 0.00001 1.83577 R21 1.92301 0.00006 0.00002 -0.00000 0.00001 1.92302 R22 1.92500 0.00012 -0.00000 0.00003 0.00002 1.92502 R23 1.83344 -0.00003 -0.00000 -0.00002 -0.00002 1.83342 R24 1.86085 -0.00001 0.00005 0.00000 0.00005 1.86090 R25 3.06284 -0.00060 -0.00023 -0.00006 -0.00029 3.06255 R26 2.78293 0.00017 0.00001 -0.00001 0.00000 2.78293 R27 3.08214 -0.00038 -0.00010 -0.00003 -0.00013 3.08201 R28 3.02589 -0.00041 0.00017 -0.00004 0.00013 3.02602 R29 1.83556 0.00000 -0.00003 0.00001 -0.00001 1.83555 R30 1.86863 0.00004 0.00008 -0.00007 0.00001 1.86864 A1 1.89274 -0.00006 -0.00004 0.00004 -0.00000 1.89274 A2 1.91453 -0.00003 0.00003 -0.00001 0.00002 1.91455 A3 1.92065 0.00001 -0.00002 -0.00001 -0.00003 1.92062 A4 1.87882 0.00013 -0.00001 0.00004 0.00003 1.87885 A5 1.95082 -0.00002 0.00010 -0.00002 0.00007 1.95090 A6 1.90565 -0.00002 -0.00006 -0.00003 -0.00009 1.90556 A7 1.90313 0.00002 -0.00000 -0.00000 -0.00000 1.90313 A8 1.90540 -0.00003 0.00011 -0.00010 0.00001 1.90541 A9 1.86407 0.00004 0.00006 -0.00003 0.00003 1.86409 A10 1.91128 -0.00002 -0.00010 0.00002 -0.00008 1.91120 A11 1.90304 0.00003 0.00002 0.00008 0.00010 1.90314 A12 1.97541 -0.00004 -0.00009 0.00004 -0.00005 1.97536 A13 1.93329 0.00007 0.00007 -0.00000 0.00007 1.93336 A14 1.93845 -0.00000 -0.00006 0.00003 -0.00004 1.93842 A15 1.90601 -0.00003 -0.00007 0.00008 0.00000 1.90602 A16 1.89312 0.00000 -0.00005 0.00006 0.00001 1.89313 A17 1.85926 0.00004 0.00016 -0.00007 0.00009 1.85935 A18 1.93223 -0.00007 -0.00003 -0.00010 -0.00013 1.93210 A19 1.95929 0.00003 0.00004 -0.00005 -0.00001 1.95928 A20 1.91217 0.00008 0.00019 -0.00006 0.00012 1.91230 A21 1.88496 0.00006 0.00005 -0.00001 0.00004 1.88500 A22 1.93395 -0.00004 -0.00008 -0.00013 -0.00021 1.93374 A23 1.89635 0.00001 -0.00002 0.00012 0.00010 1.89645 A24 1.87444 -0.00015 -0.00018 0.00015 -0.00003 1.87440 A25 1.99116 0.00019 0.00008 0.00010 0.00018 1.99134 A26 1.92042 -0.00012 -0.00011 -0.00009 -0.00020 1.92022 A27 1.86876 -0.00003 -0.00002 -0.00007 -0.00009 1.86868 A28 1.95857 -0.00009 -0.00004 0.00013 0.00010 1.95866 A29 1.90762 -0.00005 0.00009 -0.00010 -0.00001 1.90761 A30 1.80579 0.00009 -0.00000 0.00001 0.00000 1.80580 A31 1.97314 0.00017 0.00001 -0.00008 -0.00007 1.97307 A32 1.89306 0.00003 0.00011 0.00001 0.00012 1.89319 A33 1.94696 0.00003 0.00009 0.00011 0.00019 1.94715 A34 1.91957 -0.00005 -0.00002 -0.00013 -0.00015 1.91943 A35 1.82987 -0.00017 -0.00022 0.00006 -0.00016 1.82971 A36 1.89984 -0.00002 0.00002 0.00003 0.00005 1.89989 A37 1.89445 -0.00000 -0.00005 0.00007 0.00002 1.89447 A38 1.92706 -0.00012 -0.00006 -0.00007 -0.00012 1.92694 A39 1.90626 -0.00011 0.00001 -0.00008 -0.00007 1.90619 A40 1.87999 0.00000 -0.00008 -0.00000 -0.00008 1.87991 A41 1.89278 0.00002 0.00003 -0.00004 -0.00001 1.89277 A42 1.83821 -0.00014 0.00004 -0.00006 -0.00002 1.83818 A43 2.00725 0.00009 -0.00003 0.00002 -0.00001 2.00724 A44 2.18470 0.00043 0.00011 0.00004 0.00014 2.18485 A45 1.99613 -0.00007 0.00067 0.00010 0.00077 1.99690 A46 1.80030 -0.00004 -0.00065 0.00014 -0.00051 1.79979 A47 1.81181 0.00031 -0.00010 -0.00008 -0.00018 1.81163 A48 1.98878 0.00010 -0.00015 -0.00006 -0.00021 1.98856 A49 2.01249 -0.00007 -0.00066 -0.00010 -0.00076 2.01173 A50 1.83074 -0.00022 0.00091 0.00003 0.00093 1.83168 A51 1.89757 -0.00001 -0.00023 0.00025 0.00001 1.89759 A52 1.93593 0.00022 -0.00011 0.00015 0.00004 1.93598 D1 -3.07635 -0.00001 0.00016 -0.00004 0.00013 -3.07623 D2 -0.98886 -0.00004 0.00011 -0.00008 0.00004 -0.98883 D3 1.15279 -0.00008 0.00010 -0.00011 -0.00000 1.15279 D4 -1.02886 0.00010 0.00015 0.00003 0.00017 -1.02868 D5 1.05863 0.00006 0.00010 -0.00001 0.00008 1.05871 D6 -3.08290 0.00003 0.00009 -0.00004 0.00005 -3.08285 D7 1.06803 0.00006 0.00008 -0.00003 0.00005 1.06809 D8 -3.12766 0.00002 0.00003 -0.00007 -0.00004 -3.12770 D9 -0.98601 -0.00001 0.00002 -0.00010 -0.00007 -0.98608 D10 -3.04978 -0.00007 -0.00135 -0.00043 -0.00178 -3.05157 D11 1.16318 -0.00007 -0.00137 -0.00046 -0.00182 1.16136 D12 -0.92942 -0.00012 -0.00135 -0.00043 -0.00178 -0.93120 D13 1.10395 0.00002 -0.00001 0.00005 0.00003 1.10399 D14 -3.12305 -0.00000 -0.00005 0.00011 0.00006 -3.12299 D15 -1.00205 0.00004 0.00003 0.00009 0.00012 -1.00193 D16 0.93292 -0.00005 -0.00007 0.00002 -0.00005 0.93287 D17 -1.17204 -0.00009 -0.00001 -0.00007 -0.00008 -1.17213 D18 2.97530 0.00002 0.00011 -0.00002 0.00010 2.97540 D19 -1.15092 -0.00001 -0.00015 0.00014 -0.00001 -1.15094 D20 3.02730 -0.00006 -0.00009 0.00004 -0.00005 3.02725 D21 0.89146 0.00005 0.00004 0.00010 0.00013 0.89159 D22 2.96220 0.00003 0.00001 0.00002 0.00003 2.96224 D23 0.85724 -0.00001 0.00007 -0.00007 -0.00000 0.85724 D24 -1.27860 0.00010 0.00020 -0.00002 0.00018 -1.27842 D25 2.82914 -0.00007 -0.00052 -0.00020 -0.00072 2.82842 D26 0.76498 0.00006 -0.00040 -0.00011 -0.00051 0.76447 D27 -1.37160 -0.00008 -0.00051 -0.00025 -0.00076 -1.37237 D28 2.84742 0.00005 -0.00039 -0.00016 -0.00055 2.84687 D29 0.75560 -0.00009 -0.00062 -0.00011 -0.00073 0.75487 D30 -1.30856 0.00005 -0.00049 -0.00002 -0.00051 -1.30908 D31 -0.86717 -0.00000 -0.00008 -0.00013 -0.00021 -0.86738 D32 1.28928 0.00003 -0.00002 -0.00038 -0.00040 1.28889 D33 -2.95737 -0.00007 -0.00011 -0.00024 -0.00034 -2.95772 D34 1.26451 0.00004 -0.00015 -0.00006 -0.00020 1.26431 D35 -2.86222 0.00006 -0.00009 -0.00030 -0.00039 -2.86261 D36 -0.82569 -0.00004 -0.00018 -0.00016 -0.00034 -0.82603 D37 -2.93810 -0.00002 -0.00012 -0.00018 -0.00030 -2.93840 D38 -0.78164 0.00000 -0.00006 -0.00043 -0.00049 -0.78213 D39 1.25489 -0.00009 -0.00015 -0.00029 -0.00044 1.25445 D40 -1.12913 0.00005 -0.00086 -0.00055 -0.00141 -1.13054 D41 3.02552 -0.00003 -0.00088 -0.00060 -0.00148 3.02404 D42 0.99144 -0.00003 -0.00102 -0.00050 -0.00152 0.98991 D43 -1.35214 0.00003 0.00022 -0.00005 0.00017 -1.35198 D44 0.86696 -0.00003 0.00014 0.00013 0.00027 0.86723 D45 2.81810 0.00000 0.00007 0.00006 0.00013 2.81823 D46 2.78682 -0.00007 0.00001 0.00016 0.00017 2.78698 D47 -1.27726 -0.00013 -0.00007 0.00034 0.00027 -1.27699 D48 0.67387 -0.00010 -0.00014 0.00027 0.00013 0.67401 D49 0.73141 0.00014 0.00028 -0.00002 0.00027 0.73168 D50 2.95052 0.00007 0.00021 0.00017 0.00037 2.95089 D51 -1.38153 0.00010 0.00014 0.00010 0.00023 -1.38130 D52 -0.88376 0.00027 0.00144 -0.00008 0.00136 -0.88239 D53 1.28753 0.00034 0.00157 -0.00028 0.00129 1.28882 D54 -2.92692 0.00024 0.00139 -0.00012 0.00127 -2.92565 D55 2.76925 -0.00007 0.00037 0.00023 0.00060 2.76985 D56 -1.38021 -0.00000 0.00043 0.00003 0.00046 -1.37975 D57 0.71207 0.00001 0.00058 0.00014 0.00072 0.71279 D58 0.57001 0.00001 0.00048 0.00016 0.00065 0.57066 D59 2.70373 0.00008 0.00055 -0.00004 0.00050 2.70423 D60 -1.48717 0.00009 0.00070 0.00007 0.00077 -1.48641 D61 -1.42271 -0.00003 0.00046 0.00014 0.00060 -1.42212 D62 0.71101 0.00004 0.00052 -0.00007 0.00045 0.71146 D63 2.80329 0.00005 0.00067 0.00004 0.00072 2.80401 D64 -1.00601 -0.00002 -0.00006 -0.00014 -0.00019 -1.00620 D65 1.23115 0.00007 -0.00006 0.00002 -0.00004 1.23111 D66 -2.99774 0.00002 0.00002 -0.00003 -0.00001 -2.99775 D67 1.06634 0.00016 -0.00110 0.00024 -0.00086 1.06549 D68 -1.05249 0.00004 -0.00124 0.00037 -0.00086 -1.05335 D69 -3.09239 0.00018 -0.00113 0.00036 -0.00076 -3.09315 D70 2.58411 0.00003 -0.00318 -0.00007 -0.00324 2.58087 D71 0.41476 -0.00002 -0.00293 -0.00014 -0.00307 0.41169 D72 -1.49153 0.00013 -0.00365 -0.00019 -0.00384 -1.49537 D73 2.16062 -0.00004 0.00624 0.00018 0.00642 2.16703 D74 -0.01355 0.00002 0.00595 -0.00000 0.00594 -0.00760 D75 -2.23051 0.00021 0.00620 0.00015 0.00635 -2.22416 D76 0.45249 -0.00011 0.00690 -0.00005 0.00685 0.45934 D77 2.64969 -0.00001 0.00727 -0.00005 0.00721 2.65690 D78 -1.43117 -0.00011 0.00733 -0.00018 0.00715 -1.42402 Item Value Threshold Converged? Maximum Force 0.000600 0.002500 YES RMS Force 0.000115 0.001667 YES Maximum Displacement 0.014476 0.010000 NO RMS Displacement 0.002218 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530744 0.000000 3 C 2.506681 1.547468 0.000000 4 C 2.903550 2.546947 1.547228 0.000000 5 C 2.427898 2.940899 2.566894 1.544315 0.000000 6 C 3.072226 3.811064 3.284038 2.591969 1.544585 7 O 1.392857 2.373284 3.724925 4.167809 3.610670 8 N 2.445645 1.469785 2.464477 3.011728 3.515335 9 O 2.986964 2.452888 1.426601 2.414029 3.063378 10 O 3.625011 3.064690 2.418941 1.412078 2.434602 11 O 1.433803 2.424529 2.875567 2.449529 1.444819 12 O 3.290562 4.466991 4.361282 3.836121 2.489069 13 P 4.227005 5.535819 5.594593 4.812110 3.288677 14 O 5.388632 6.778980 6.886357 6.208242 4.708846 15 O 5.000035 6.043093 5.791714 4.640318 3.270383 16 O 3.665470 5.040009 5.472418 4.776728 3.278104 17 H 1.097358 2.167669 2.750583 3.246551 2.666661 18 H 2.130947 1.104577 2.174876 3.491477 3.907732 19 H 3.455110 2.173404 1.099705 2.138136 3.476247 20 H 3.838688 3.475199 2.155240 1.096554 2.161223 21 H 3.296444 3.821094 3.462231 2.137763 1.092896 22 H 4.114247 4.711382 3.936396 2.978283 2.157814 23 H 3.055499 3.587447 2.941120 2.735860 2.192703 24 H 1.935059 3.224921 4.432175 4.702620 3.849226 25 H 3.322689 2.058831 2.823168 3.592292 4.370478 26 H 2.516741 2.045376 3.335962 3.801589 3.970976 27 H 3.381251 2.653794 1.962768 3.260126 3.950433 28 H 3.205805 2.584581 2.462950 1.923146 2.674705 29 H 5.922749 6.990183 6.695228 5.532762 4.206592 30 H 2.791668 4.102555 4.596462 3.965808 2.552803 6 7 8 9 10 6 C 0.000000 7 O 4.277593 0.000000 8 N 4.759629 2.771175 0.000000 9 O 3.068822 4.262019 3.723385 0.000000 10 O 3.792622 4.621193 2.814156 3.629584 0.000000 11 O 2.482203 2.281865 2.854170 3.538984 3.000099 12 O 1.438657 4.152427 5.415243 4.098199 4.920175 13 P 2.717160 4.764219 6.193388 5.581372 5.593775 14 O 3.899285 5.767902 7.520937 6.693576 7.054613 15 O 2.904038 5.735357 6.527304 5.916548 5.222482 16 O 3.397448 3.825187 5.408222 5.789175 5.276685 17 H 2.711315 2.068431 3.400280 2.664024 4.276739 18 H 4.526127 2.641477 2.158338 2.627163 4.076967 19 H 4.275828 4.525243 2.636308 2.086552 2.516898 20 H 2.695704 5.167634 4.031707 2.544021 2.030330 21 H 2.167003 4.283026 4.075889 4.079385 2.505759 22 H 1.094890 5.328860 5.562515 3.689715 4.067683 23 H 1.088958 4.333593 4.777244 2.293038 4.110881 24 H 4.294610 0.971447 3.683631 4.808382 5.237895 25 H 5.576864 3.590823 1.017620 4.057909 3.265991 26 H 5.192080 2.300062 1.018676 4.475609 3.595224 27 H 3.950051 4.480219 3.943621 0.970206 4.337266 28 H 4.147320 3.981642 1.970954 3.829329 0.984748 29 H 3.676953 6.628014 7.498440 6.730090 6.117356 30 H 3.011494 3.032507 4.421147 5.049693 4.423051 11 12 13 14 15 11 O 0.000000 12 O 2.758001 0.000000 13 P 3.340155 1.620631 0.000000 14 O 4.694024 2.601562 1.472664 0.000000 15 O 3.812611 2.546836 1.630932 2.603384 0.000000 16 O 2.714973 2.535457 1.601303 2.597265 2.563462 17 H 2.072164 2.784941 3.999593 4.996437 4.939110 18 H 3.351811 5.074789 6.254414 7.378486 6.923170 19 H 3.816373 5.430208 6.632090 7.951798 6.702918 20 H 3.376800 4.106918 5.145038 6.474680 4.761042 21 H 2.004312 2.916838 3.203401 4.663297 2.734567 22 H 3.365610 2.084397 3.001330 4.082925 2.651288 23 H 2.965232 2.014393 3.560489 4.561708 3.939328 24 H 2.505604 3.844529 4.254889 5.096039 5.413108 25 H 3.845606 6.324929 7.178750 8.506020 7.472529 26 H 2.969537 5.604722 6.213456 7.471132 6.696156 27 H 4.215757 4.840354 6.355339 7.397805 6.814140 28 H 2.727394 5.090011 5.709256 7.163816 5.546247 29 H 4.771330 3.210442 2.149528 2.575723 0.971330 30 H 1.765484 2.490846 2.161695 3.387518 2.924293 16 17 18 19 20 16 O 0.000000 17 H 3.797205 0.000000 18 H 5.796115 2.435856 0.000000 19 H 6.468586 3.786773 2.587429 0.000000 20 H 5.406666 3.961558 4.288462 2.520082 0.000000 21 H 3.136529 3.654170 4.857553 4.222456 2.583050 22 H 3.955714 3.796314 5.466323 4.794285 2.713350 23 H 4.226413 2.428912 4.085638 3.921488 2.743778 24 H 3.262129 2.283422 3.492956 5.327102 5.647394 25 H 6.425387 4.173900 2.373748 2.602863 4.492313 26 H 5.213171 3.550794 2.543192 3.626847 4.871717 27 H 6.499011 3.018622 2.417622 2.317449 3.429077 28 H 5.134816 4.047574 3.604299 2.582501 2.817595 29 H 3.243406 5.789295 7.846976 7.600542 5.551230 30 H 0.988840 3.105435 4.906462 5.564780 4.711635 21 22 23 24 25 21 H 0.000000 22 H 2.365219 0.000000 23 H 3.062443 1.776310 0.000000 24 H 4.435565 5.338712 4.443888 0.000000 25 H 4.936574 6.336615 5.482604 4.543704 0.000000 26 H 4.460176 6.068676 5.285791 3.183331 1.644375 27 H 4.987169 4.612392 3.091894 5.083461 4.099886 28 H 2.836504 4.624148 4.445408 4.671528 2.488267 29 H 3.660241 3.265707 4.647116 6.239825 8.441884 30 H 2.544389 3.719335 3.783105 2.654140 5.438257 26 27 28 29 30 26 H 0.000000 27 H 4.659824 0.000000 28 H 2.677027 4.416013 0.000000 29 H 7.659390 7.625575 6.484546 0.000000 30 H 4.256594 5.744876 4.207128 3.772351 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174246 1.228747 0.494351 2 6 0 2.614595 0.719855 0.396365 3 6 0 2.616858 -0.820626 0.543232 4 6 0 1.643395 -1.469817 -0.469110 5 6 0 0.247537 -0.809611 -0.444263 6 6 0 -0.633534 -1.242285 0.748318 7 8 0 1.176991 2.604313 0.275578 8 7 0 3.168736 1.088674 -0.914043 9 8 0 2.227101 -1.210801 1.858922 10 8 0 2.201668 -1.413379 -1.764914 11 8 0 0.377905 0.626471 -0.534676 12 8 0 -1.685167 -0.305157 1.040878 13 15 0 -2.874932 0.111215 0.022280 14 8 0 -4.152541 0.435865 0.678830 15 8 0 -2.957214 -1.163525 -0.991724 16 8 0 -2.235278 1.292083 -0.849823 17 1 0 0.750877 0.973136 1.473950 18 1 0 3.168284 1.163394 1.243001 19 1 0 3.619040 -1.205330 0.304518 20 1 0 1.535518 -2.528471 -0.204449 21 1 0 -0.251452 -1.079154 -1.378488 22 1 0 -1.060177 -2.225729 0.525610 23 1 0 -0.055925 -1.309546 1.669010 24 1 0 0.277220 2.941637 0.418172 25 1 0 4.184688 1.032646 -0.898145 26 1 0 2.914781 2.052071 -1.126349 27 1 0 2.897302 -0.893337 2.484500 28 1 0 2.472144 -0.474942 -1.891041 29 1 0 -3.865079 -1.508815 -0.985482 30 1 0 -1.250702 1.208958 -0.888632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8728818 0.3083616 0.2834170 272 basis functions, 528 primitive gaussians, 272 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1504.7707774967 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1235.00158370 A.U. after 8 cycles Convg = 0.4550D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000641004 RMS 0.000107044 Step number 57 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.31D-01 RLast= 1.83D-02 DXMaxT set to 8.33D-01 Eigenvalues --- -27.06181 0.00075 0.00338 0.00368 0.00393 Eigenvalues --- 0.00626 0.00702 0.01024 0.01093 0.01426 Eigenvalues --- 0.02486 0.03220 0.03450 0.03822 0.04302 Eigenvalues --- 0.04721 0.04883 0.05120 0.05514 0.05548 Eigenvalues --- 0.05711 0.05848 0.06014 0.06274 0.06566 Eigenvalues --- 0.07073 0.07168 0.07594 0.09149 0.09393 Eigenvalues --- 0.09743 0.11063 0.11615 0.12337 0.14001 Eigenvalues --- 0.14491 0.15007 0.15111 0.15620 0.16011 Eigenvalues --- 0.16083 0.16153 0.16498 0.16956 0.17685 Eigenvalues --- 0.17706 0.18240 0.19627 0.20124 0.21582 Eigenvalues --- 0.23117 0.24461 0.25335 0.25691 0.26393 Eigenvalues --- 0.27387 0.28744 0.29217 0.31373 0.32470 Eigenvalues --- 0.34360 0.34404 0.34434 0.34465 0.34566 Eigenvalues --- 0.34697 0.35108 0.36503 0.38163 0.40332 Eigenvalues --- 0.40427 0.43113 0.43974 0.44436 0.44665 Eigenvalues --- 0.51236 0.51548 0.52461 0.54303 0.66569 Eigenvalues --- 0.76580 0.78245 0.99524 1.563961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 27.061808 Eigenvector: 1 R1 0.00460 R2 -0.01299 R3 -0.04096 R4 0.00378 R5 -0.02189 R6 -0.07294 R7 0.03121 R8 -0.02744 R9 0.01594 R10 0.01681 R11 -0.02353 R12 0.09931 R13 0.03158 R14 0.08247 R15 -0.07819 R16 0.02442 R17 0.08274 R18 -0.00378 R19 0.01933 R20 0.04860 R21 -0.04171 R22 -0.08535 R23 0.01784 R24 0.02348 R25 0.51441 R26 -0.11500 R27 0.24021 R28 0.26399 R29 0.00826 R30 0.00347 A1 0.03027 A2 0.01176 A3 0.00163 A4 -0.07922 A5 0.02319 A6 0.01091 A7 -0.00552 A8 0.01392 A9 -0.03279 A10 0.01205 A11 -0.01886 A12 0.02921 A13 -0.04324 A14 0.00246 A15 0.01868 A16 0.00140 A17 -0.02768 A18 0.04704 A19 -0.00697 A20 -0.06744 A21 -0.04196 A22 0.03123 A23 -0.01717 A24 0.10650 A25 -0.14891 A26 0.05306 A27 0.02336 A28 0.09765 A29 0.03784 A30 -0.05679 A31 0.06132 A32 -0.03887 A33 -0.07773 A34 -0.05285 A35 0.07628 A36 0.03404 A37 0.01575 A38 0.07868 A39 0.07850 A40 0.00109 A41 -0.01438 A42 0.10194 A43 -0.05173 A44 -0.19453 A45 0.03075 A46 -0.02231 A47 -0.10643 A48 -0.10174 A49 -0.01723 A50 0.23023 A51 0.02055 A52 -0.03252 D1 0.00975 D2 0.02937 D3 0.05286 D4 -0.06139 D5 -0.04177 D6 -0.01828 D7 -0.03949 D8 -0.01987 D9 0.00362 D10 0.03957 D11 0.05300 D12 0.07672 D13 -0.00418 D14 -0.00691 D15 -0.02023 D16 0.03356 D17 0.05920 D18 -0.01418 D19 0.01276 D20 0.03839 D21 -0.03498 D22 -0.01915 D23 0.00649 D24 -0.06689 D25 0.05216 D26 -0.04390 D27 0.06101 D28 -0.03505 D29 0.06548 D30 -0.03058 D31 -0.00732 D32 -0.02102 D33 0.04579 D34 -0.03069 D35 -0.04439 D36 0.02242 D37 0.01030 D38 -0.00340 D39 0.06342 D40 -0.03928 D41 0.01206 D42 0.01823 D43 -0.03478 D44 0.02334 D45 -0.00558 D46 0.03477 D47 0.09289 D48 0.06397 D49 -0.10264 D50 -0.04452 D51 -0.07344 D52 -0.19472 D53 -0.22947 D54 -0.16847 D55 0.07718 D56 0.02283 D57 -0.00784 D58 0.04487 D59 -0.00947 D60 -0.04015 D61 0.03588 D62 -0.01847 D63 -0.04914 D64 0.01194 D65 -0.06746 D66 -0.00864 D67 -0.05089 D68 -0.00493 D69 -0.06057 D70 -0.09561 D71 0.02891 D72 -0.17719 D73 -0.04702 D74 -0.00965 D75 -0.09379 D76 0.07897 D77 0.02627 D78 0.06232 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.17002 0.00176 -0.15280 -0.17516 0.18277 DIIS coeff's: 0.13768 -0.15310 -0.12075 0.11458 0.01635 DIIS coeff's: -0.01236 -0.02079 0.00725 -0.00650 0.00933 DIIS coeff's: 0.00571 -0.00398 Cosine: 0.967 > 0.500 Length: 1.170 GDIIS step was calculated using 17 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00088016 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89269 0.00000 -0.00001 0.00006 0.00005 2.89274 R2 2.63212 0.00001 -0.00006 0.00003 -0.00003 2.63209 R3 2.70950 0.00005 0.00004 -0.00007 -0.00003 2.70946 R4 2.07371 -0.00000 0.00001 0.00001 0.00001 2.07372 R5 2.92429 0.00002 -0.00011 0.00000 -0.00010 2.92419 R6 2.77749 0.00011 0.00004 -0.00000 0.00003 2.77753 R7 2.08735 -0.00005 0.00001 -0.00001 -0.00000 2.08734 R8 2.92384 0.00005 -0.00001 0.00003 0.00002 2.92386 R9 2.69588 -0.00001 0.00008 -0.00000 0.00008 2.69596 R10 2.07814 -0.00002 -0.00001 -0.00000 -0.00001 2.07813 R11 2.91833 0.00004 0.00006 -0.00003 0.00003 2.91836 R12 2.66844 -0.00015 -0.00004 -0.00002 -0.00005 2.66839 R13 2.07219 -0.00005 -0.00001 0.00000 -0.00000 2.07218 R14 2.91884 -0.00012 -0.00014 -0.00003 -0.00017 2.91867 R15 2.73031 0.00012 0.00010 -0.00002 0.00008 2.73039 R16 2.06527 -0.00003 -0.00002 0.00002 0.00001 2.06528 R17 2.71867 -0.00004 0.00013 0.00003 0.00017 2.71884 R18 2.06904 0.00000 0.00002 -0.00002 0.00000 2.06904 R19 2.05783 -0.00003 -0.00002 0.00003 0.00000 2.05783 R20 1.83577 -0.00007 -0.00001 -0.00001 -0.00001 1.83575 R21 1.92302 0.00006 -0.00001 0.00001 -0.00000 1.92302 R22 1.92502 0.00011 -0.00002 0.00001 -0.00001 1.92501 R23 1.83342 -0.00002 -0.00001 0.00000 -0.00000 1.83342 R24 1.86090 -0.00002 0.00003 -0.00001 0.00002 1.86093 R25 3.06255 -0.00064 0.00007 -0.00001 0.00006 3.06261 R26 2.78293 0.00016 0.00001 0.00001 0.00002 2.78295 R27 3.08201 -0.00031 -0.00002 -0.00002 -0.00004 3.08198 R28 3.02602 -0.00040 -0.00005 -0.00002 -0.00007 3.02595 R29 1.83555 0.00001 0.00003 0.00001 0.00004 1.83559 R30 1.86864 -0.00002 -0.00000 -0.00005 -0.00005 1.86859 A1 1.89274 -0.00005 -0.00001 -0.00009 -0.00010 1.89264 A2 1.91455 -0.00001 -0.00001 0.00002 0.00001 1.91455 A3 1.92062 0.00000 0.00000 -0.00000 -0.00000 1.92062 A4 1.87885 0.00011 -0.00000 0.00005 0.00005 1.87890 A5 1.95090 -0.00003 0.00001 -0.00003 -0.00001 1.95088 A6 1.90556 -0.00001 0.00001 0.00005 0.00006 1.90562 A7 1.90313 0.00000 0.00003 -0.00003 0.00000 1.90313 A8 1.90541 -0.00002 -0.00001 0.00001 -0.00000 1.90541 A9 1.86409 0.00005 -0.00006 0.00005 -0.00001 1.86408 A10 1.91120 -0.00001 0.00000 0.00000 0.00000 1.91120 A11 1.90314 0.00003 0.00003 -0.00001 0.00003 1.90316 A12 1.97536 -0.00004 0.00001 -0.00003 -0.00002 1.97534 A13 1.93336 0.00006 0.00003 -0.00001 0.00003 1.93338 A14 1.93842 -0.00001 -0.00002 -0.00004 -0.00006 1.93835 A15 1.90602 -0.00002 0.00006 0.00001 0.00008 1.90609 A16 1.89313 -0.00000 -0.00000 -0.00004 -0.00005 1.89308 A17 1.85935 0.00004 -0.00003 0.00003 -0.00000 1.85934 A18 1.93210 -0.00006 -0.00004 0.00005 0.00001 1.93212 A19 1.95928 0.00001 -0.00001 -0.00001 -0.00001 1.95926 A20 1.91230 0.00009 -0.00001 0.00004 0.00003 1.91233 A21 1.88500 0.00006 -0.00003 -0.00002 -0.00006 1.88494 A22 1.93374 -0.00003 0.00007 0.00001 0.00009 1.93383 A23 1.89645 0.00002 -0.00003 -0.00000 -0.00003 1.89642 A24 1.87440 -0.00015 0.00000 -0.00002 -0.00002 1.87439 A25 1.99134 0.00020 -0.00001 0.00003 0.00002 1.99136 A26 1.92022 -0.00008 -0.00003 0.00007 0.00005 1.92027 A27 1.86868 -0.00003 -0.00000 -0.00000 -0.00000 1.86867 A28 1.95866 -0.00013 -0.00000 -0.00002 -0.00002 1.95864 A29 1.90761 -0.00005 0.00007 -0.00006 0.00001 1.90762 A30 1.80580 0.00008 -0.00003 -0.00003 -0.00006 1.80574 A31 1.97307 -0.00000 -0.00007 -0.00000 -0.00007 1.97300 A32 1.89319 0.00005 -0.00004 0.00006 0.00002 1.89320 A33 1.94715 0.00008 0.00012 -0.00002 0.00010 1.94725 A34 1.91943 0.00003 0.00003 -0.00005 -0.00003 1.91940 A35 1.82971 -0.00012 -0.00002 -0.00000 -0.00003 1.82968 A36 1.89989 -0.00004 -0.00001 0.00002 0.00000 1.89989 A37 1.89447 -0.00002 0.00002 0.00001 0.00003 1.89449 A38 1.92694 -0.00010 0.00001 0.00003 0.00004 1.92697 A39 1.90619 -0.00011 0.00002 -0.00001 0.00002 1.90620 A40 1.87991 -0.00000 0.00005 -0.00000 0.00004 1.87996 A41 1.89277 0.00002 -0.00003 -0.00002 -0.00005 1.89272 A42 1.83818 -0.00013 0.00002 0.00001 0.00003 1.83821 A43 2.00724 0.00007 -0.00000 0.00001 0.00000 2.00724 A44 2.18485 0.00032 -0.00016 -0.00002 -0.00018 2.18467 A45 1.99690 -0.00005 -0.00009 0.00003 -0.00006 1.99684 A46 1.79979 0.00001 0.00011 0.00001 0.00012 1.79991 A47 1.81163 0.00020 0.00003 -0.00003 0.00000 1.81163 A48 1.98856 0.00012 -0.00011 -0.00002 -0.00013 1.98843 A49 2.01173 0.00000 0.00006 0.00007 0.00013 2.01186 A50 1.83168 -0.00029 0.00001 -0.00007 -0.00005 1.83162 A51 1.89759 -0.00003 -0.00011 0.00008 -0.00003 1.89755 A52 1.93598 0.00009 0.00024 0.00003 0.00026 1.93624 D1 -3.07623 -0.00002 0.00001 -0.00006 -0.00005 -3.07628 D2 -0.98883 -0.00004 0.00003 -0.00007 -0.00005 -0.98887 D3 1.15279 -0.00007 -0.00001 -0.00007 -0.00008 1.15271 D4 -1.02868 0.00008 -0.00000 -0.00004 -0.00005 -1.02873 D5 1.05871 0.00006 0.00001 -0.00005 -0.00004 1.05867 D6 -3.08285 0.00002 -0.00002 -0.00005 -0.00007 -3.08293 D7 1.06809 0.00006 -0.00000 0.00003 0.00003 1.06811 D8 -3.12770 0.00003 0.00001 0.00002 0.00003 -3.12767 D9 -0.98608 -0.00000 -0.00002 0.00002 -0.00000 -0.98608 D10 -3.05157 -0.00005 0.00039 -0.00004 0.00035 -3.05122 D11 1.16136 -0.00007 0.00041 -0.00004 0.00036 1.16172 D12 -0.93120 -0.00011 0.00039 -0.00012 0.00027 -0.93093 D13 1.10399 0.00001 -0.00002 -0.00004 -0.00006 1.10392 D14 -3.12299 0.00001 -0.00004 -0.00011 -0.00015 -3.12314 D15 -1.00193 0.00003 -0.00002 -0.00009 -0.00010 -1.00203 D16 0.93287 -0.00005 0.00002 0.00003 0.00005 0.93292 D17 -1.17213 -0.00008 0.00002 0.00011 0.00013 -1.17199 D18 2.97540 0.00002 0.00004 0.00007 0.00011 2.97551 D19 -1.15094 -0.00002 0.00002 0.00003 0.00005 -1.15089 D20 3.02725 -0.00005 0.00001 0.00012 0.00013 3.02739 D21 0.89159 0.00005 0.00004 0.00007 0.00011 0.89170 D22 2.96224 0.00003 -0.00002 0.00007 0.00005 2.96229 D23 0.85724 -0.00001 -0.00002 0.00016 0.00014 0.85738 D24 -1.27842 0.00009 0.00000 0.00011 0.00011 -1.27831 D25 2.82842 -0.00007 0.00009 0.00024 0.00033 2.82875 D26 0.76447 0.00006 0.00002 0.00023 0.00025 0.76472 D27 -1.37237 -0.00008 0.00012 0.00021 0.00033 -1.37203 D28 2.84687 0.00005 0.00005 0.00020 0.00025 2.84712 D29 0.75487 -0.00009 0.00017 0.00019 0.00036 0.75523 D30 -1.30908 0.00004 0.00010 0.00018 0.00027 -1.30880 D31 -0.86738 0.00001 -0.00000 0.00003 0.00002 -0.86735 D32 1.28889 0.00004 0.00008 0.00007 0.00015 1.28904 D33 -2.95772 -0.00006 0.00006 0.00005 0.00011 -2.95761 D34 1.26431 0.00004 -0.00002 -0.00006 -0.00007 1.26424 D35 -2.86261 0.00007 0.00007 -0.00002 0.00005 -2.86255 D36 -0.82603 -0.00003 0.00005 -0.00003 0.00001 -0.82601 D37 -2.93840 -0.00002 -0.00008 -0.00000 -0.00008 -2.93848 D38 -0.78213 0.00001 0.00001 0.00004 0.00004 -0.78209 D39 1.25445 -0.00009 -0.00002 0.00002 0.00000 1.25445 D40 -1.13054 0.00005 -0.00022 -0.00031 -0.00054 -1.13108 D41 3.02404 -0.00002 -0.00025 -0.00025 -0.00050 3.02354 D42 0.98991 -0.00003 -0.00019 -0.00028 -0.00047 0.98944 D43 -1.35198 0.00005 0.00001 -0.00014 -0.00014 -1.35212 D44 0.86723 -0.00003 -0.00003 -0.00008 -0.00011 0.86712 D45 2.81823 0.00001 -0.00008 -0.00008 -0.00016 2.81807 D46 2.78698 -0.00005 -0.00003 -0.00020 -0.00023 2.78676 D47 -1.27699 -0.00013 -0.00007 -0.00014 -0.00020 -1.27719 D48 0.67401 -0.00009 -0.00012 -0.00014 -0.00025 0.67375 D49 0.73168 0.00014 -0.00006 -0.00018 -0.00024 0.73144 D50 2.95089 0.00006 -0.00009 -0.00012 -0.00021 2.95068 D51 -1.38130 0.00010 -0.00014 -0.00012 -0.00026 -1.38156 D52 -0.88239 0.00026 -0.00006 -0.00011 -0.00018 -0.88257 D53 1.28882 0.00032 -0.00003 -0.00008 -0.00011 1.28871 D54 -2.92565 0.00023 -0.00002 -0.00009 -0.00011 -2.92576 D55 2.76985 -0.00009 0.00068 0.00020 0.00088 2.77073 D56 -1.37975 -0.00002 0.00065 0.00017 0.00081 -1.37894 D57 0.71279 0.00001 0.00068 0.00021 0.00089 0.71368 D58 0.57066 -0.00004 0.00073 0.00009 0.00082 0.57147 D59 2.70423 0.00004 0.00069 0.00006 0.00075 2.70499 D60 -1.48641 0.00007 0.00073 0.00011 0.00083 -1.48558 D61 -1.42212 -0.00004 0.00073 0.00017 0.00090 -1.42122 D62 0.71146 0.00003 0.00069 0.00014 0.00083 0.71229 D63 2.80401 0.00006 0.00072 0.00019 0.00091 2.80492 D64 -1.00620 -0.00002 0.00002 0.00009 0.00011 -1.00609 D65 1.23111 0.00008 -0.00002 0.00017 0.00016 1.23127 D66 -2.99775 0.00001 0.00005 0.00008 0.00013 -2.99762 D67 1.06549 0.00011 -0.00001 0.00015 0.00014 1.06563 D68 -1.05335 0.00003 0.00007 0.00012 0.00019 -1.05316 D69 -3.09315 0.00012 0.00008 0.00013 0.00021 -3.09294 D70 2.58087 0.00010 0.00046 -0.00001 0.00044 2.58131 D71 0.41169 -0.00002 0.00057 -0.00001 0.00056 0.41225 D72 -1.49537 0.00022 0.00050 0.00007 0.00057 -1.49480 D73 2.16703 0.00003 -0.00149 0.00017 -0.00132 2.16571 D74 -0.00760 0.00002 -0.00140 0.00014 -0.00125 -0.00886 D75 -2.22416 0.00015 -0.00141 0.00012 -0.00129 -2.22545 D76 0.45934 -0.00012 -0.00169 -0.00032 -0.00201 0.45733 D77 2.65690 -0.00003 -0.00174 -0.00026 -0.00200 2.65490 D78 -1.42402 -0.00009 -0.00183 -0.00029 -0.00212 -1.42614 Item Value Threshold Converged? Maximum Force 0.000641 0.002500 YES RMS Force 0.000107 0.001667 YES Maximum Displacement 0.003733 0.010000 YES RMS Displacement 0.000880 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5307 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3929 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4338 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5475 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4698 -DE/DX = 0.0001 ! ! R7 R(2,18) 1.1046 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5472 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4266 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5443 -DE/DX = 0.0 ! ! R12 R(4,10) 1.4121 -DE/DX = -0.0001 ! ! R13 R(4,20) 1.0966 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5446 -DE/DX = -0.0001 ! ! R15 R(5,11) 1.4448 -DE/DX = 0.0001 ! ! R16 R(5,21) 1.0929 -DE/DX = 0.0 ! ! R17 R(6,12) 1.4387 -DE/DX = 0.0 ! ! R18 R(6,22) 1.0949 -DE/DX = 0.0 ! ! R19 R(6,23) 1.089 -DE/DX = 0.0 ! ! R20 R(7,24) 0.9714 -DE/DX = -0.0001 ! ! R21 R(8,25) 1.0176 -DE/DX = 0.0001 ! ! R22 R(8,26) 1.0187 -DE/DX = 0.0001 ! ! R23 R(9,27) 0.9702 -DE/DX = 0.0 ! ! R24 R(10,28) 0.9847 -DE/DX = 0.0 ! ! R25 R(12,13) 1.6206 -DE/DX = -0.0006 ! ! R26 R(13,14) 1.4727 -DE/DX = 0.0002 ! ! R27 R(13,15) 1.6309 -DE/DX = -0.0003 ! ! R28 R(13,16) 1.6013 -DE/DX = -0.0004 ! ! R29 R(15,29) 0.9713 -DE/DX = 0.0 ! ! R30 R(16,30) 0.9888 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.4461 -DE/DX = -0.0001 ! ! A2 A(2,1,11) 109.6954 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.0433 -DE/DX = 0.0 ! ! A4 A(7,1,11) 107.6504 -DE/DX = 0.0001 ! ! A5 A(7,1,17) 111.7782 -DE/DX = 0.0 ! ! A6 A(11,1,17) 109.1808 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0411 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.172 -DE/DX = 0.0 ! ! A9 A(1,2,18) 106.8046 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.5036 -DE/DX = 0.0 ! ! A11 A(3,2,18) 109.0417 -DE/DX = 0.0 ! ! A12 A(8,2,18) 113.1797 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.7733 -DE/DX = 0.0001 ! ! A14 A(2,3,9) 111.063 -DE/DX = 0.0 ! ! A15 A(2,3,19) 109.2067 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.4682 -DE/DX = 0.0 ! ! A17 A(4,3,19) 106.5327 -DE/DX = 0.0 ! ! A18 A(9,3,19) 110.7013 -DE/DX = -0.0001 ! ! A19 A(3,4,5) 112.2582 -DE/DX = 0.0 ! ! A20 A(3,4,10) 109.5667 -DE/DX = 0.0001 ! ! A21 A(3,4,20) 108.0026 -DE/DX = 0.0001 ! ! A22 A(5,4,10) 110.7951 -DE/DX = 0.0 ! ! A23 A(5,4,20) 108.6585 -DE/DX = 0.0 ! ! A24 A(10,4,20) 107.3954 -DE/DX = -0.0001 ! ! A25 A(4,5,6) 114.0954 -DE/DX = 0.0002 ! ! A26 A(4,5,11) 110.0206 -DE/DX = -0.0001 ! ! A27 A(4,5,21) 107.0672 -DE/DX = 0.0 ! ! A28 A(6,5,11) 112.2232 -DE/DX = -0.0001 ! ! A29 A(6,5,21) 109.2978 -DE/DX = -0.0001 ! ! A30 A(11,5,21) 103.4646 -DE/DX = 0.0001 ! ! A31 A(5,6,12) 113.0487 -DE/DX = 0.0 ! ! A32 A(5,6,22) 108.4717 -DE/DX = 0.0 ! ! A33 A(5,6,23) 111.5636 -DE/DX = 0.0001 ! ! A34 A(12,6,22) 109.9751 -DE/DX = 0.0 ! ! A35 A(12,6,23) 104.8346 -DE/DX = -0.0001 ! ! A36 A(22,6,23) 108.8557 -DE/DX = 0.0 ! ! A37 A(1,7,24) 108.5449 -DE/DX = 0.0 ! ! A38 A(2,8,25) 110.4053 -DE/DX = -0.0001 ! ! A39 A(2,8,26) 109.2165 -DE/DX = -0.0001 ! ! A40 A(25,8,26) 107.7111 -DE/DX = 0.0 ! ! A41 A(3,9,27) 108.4478 -DE/DX = 0.0 ! ! A42 A(4,10,28) 105.3201 -DE/DX = -0.0001 ! ! A43 A(1,11,5) 115.0063 -DE/DX = 0.0001 ! ! A44 A(6,12,13) 125.1825 -DE/DX = 0.0003 ! ! A45 A(12,13,14) 114.4141 -DE/DX = -0.0001 ! ! A46 A(12,13,15) 103.1205 -DE/DX = 0.0 ! ! A47 A(12,13,16) 103.7986 -DE/DX = 0.0002 ! ! A48 A(14,13,15) 113.9363 -DE/DX = 0.0001 ! ! A49 A(14,13,16) 115.2637 -DE/DX = 0.0 ! ! A50 A(15,13,16) 104.9473 -DE/DX = -0.0003 ! ! A51 A(13,15,29) 108.7236 -DE/DX = 0.0 ! ! A52 A(13,16,30) 110.9234 -DE/DX = 0.0001 ! ! D1 D(7,1,2,3) -176.2548 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -56.6556 -DE/DX = 0.0 ! ! D3 D(7,1,2,18) 66.05 -DE/DX = -0.0001 ! ! D4 D(11,1,2,3) -58.9393 -DE/DX = 0.0001 ! ! D5 D(11,1,2,8) 60.6598 -DE/DX = 0.0001 ! ! D6 D(11,1,2,18) -176.6345 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 61.1969 -DE/DX = 0.0001 ! ! D8 D(17,1,2,8) -179.204 -DE/DX = 0.0 ! ! D9 D(17,1,2,18) -56.4983 -DE/DX = 0.0 ! ! D10 D(2,1,7,24) -174.8419 -DE/DX = -0.0001 ! ! D11 D(11,1,7,24) 66.5409 -DE/DX = -0.0001 ! ! D12 D(17,1,7,24) -53.3537 -DE/DX = -0.0001 ! ! D13 D(2,1,11,5) 63.2538 -DE/DX = 0.0 ! ! D14 D(7,1,11,5) -178.9341 -DE/DX = 0.0 ! ! D15 D(17,1,11,5) -57.4063 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 53.4495 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -67.1579 -DE/DX = -0.0001 ! ! D18 D(1,2,3,19) 170.4779 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -65.944 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) 173.4487 -DE/DX = -0.0001 ! ! D21 D(8,2,3,19) 51.0845 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) 169.7236 -DE/DX = 0.0 ! ! D23 D(18,2,3,9) 49.1163 -DE/DX = 0.0 ! ! D24 D(18,2,3,19) -73.2479 -DE/DX = 0.0001 ! ! D25 D(1,2,8,25) 162.0563 -DE/DX = -0.0001 ! ! D26 D(1,2,8,26) 43.8009 -DE/DX = 0.0001 ! ! D27 D(3,2,8,25) -78.6309 -DE/DX = -0.0001 ! ! D28 D(3,2,8,26) 163.1137 -DE/DX = 0.0 ! ! D29 D(18,2,8,25) 43.2507 -DE/DX = -0.0001 ! ! D30 D(18,2,8,26) -75.0047 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -49.6971 -DE/DX = 0.0 ! ! D32 D(2,3,4,10) 73.8479 -DE/DX = 0.0 ! ! D33 D(2,3,4,20) -169.4647 -DE/DX = -0.0001 ! ! D34 D(9,3,4,5) 72.4397 -DE/DX = 0.0 ! ! D35 D(9,3,4,10) -164.0153 -DE/DX = 0.0001 ! ! D36 D(9,3,4,20) -47.3279 -DE/DX = 0.0 ! ! D37 D(19,3,4,5) -168.3578 -DE/DX = 0.0 ! ! D38 D(19,3,4,10) -44.8128 -DE/DX = 0.0 ! ! D39 D(19,3,4,20) 71.8746 -DE/DX = -0.0001 ! ! D40 D(2,3,9,27) -64.7754 -DE/DX = 0.0001 ! ! D41 D(4,3,9,27) 173.2647 -DE/DX = 0.0 ! ! D42 D(19,3,9,27) 56.7179 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -77.4627 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 49.6888 -DE/DX = 0.0 ! ! D45 D(3,4,5,21) 161.4727 -DE/DX = 0.0 ! ! D46 D(10,4,5,6) 159.6824 -DE/DX = -0.0001 ! ! D47 D(10,4,5,11) -73.1662 -DE/DX = -0.0001 ! ! D48 D(10,4,5,21) 38.6177 -DE/DX = -0.0001 ! ! D49 D(20,4,5,6) 41.922 -DE/DX = 0.0001 ! ! D50 D(20,4,5,11) 169.0735 -DE/DX = 0.0001 ! ! D51 D(20,4,5,21) -79.1426 -DE/DX = 0.0001 ! ! D52 D(3,4,10,28) -50.5575 -DE/DX = 0.0003 ! ! D53 D(5,4,10,28) 73.844 -DE/DX = 0.0003 ! ! D54 D(20,4,10,28) -167.6272 -DE/DX = 0.0002 ! ! D55 D(4,5,6,12) 158.7009 -DE/DX = -0.0001 ! ! D56 D(4,5,6,22) -79.0541 -DE/DX = 0.0 ! ! D57 D(4,5,6,23) 40.8399 -DE/DX = 0.0 ! ! D58 D(11,5,6,12) 32.6961 -DE/DX = 0.0 ! ! D59 D(11,5,6,22) 154.9412 -DE/DX = 0.0 ! ! D60 D(11,5,6,23) -85.1648 -DE/DX = 0.0001 ! ! D61 D(21,5,6,12) -81.4813 -DE/DX = 0.0 ! ! D62 D(21,5,6,22) 40.7638 -DE/DX = 0.0 ! ! D63 D(21,5,6,23) 160.6578 -DE/DX = 0.0001 ! ! D64 D(4,5,11,1) -57.6513 -DE/DX = 0.0 ! ! D65 D(6,5,11,1) 70.5376 -DE/DX = 0.0001 ! ! D66 D(21,5,11,1) -171.7582 -DE/DX = 0.0 ! ! D67 D(5,6,12,13) 61.0478 -DE/DX = 0.0001 ! ! D68 D(22,6,12,13) -60.3525 -DE/DX = 0.0 ! ! D69 D(23,6,12,13) -177.2245 -DE/DX = 0.0001 ! ! D70 D(6,12,13,14) 147.8728 -DE/DX = 0.0001 ! ! D71 D(6,12,13,15) 23.588 -DE/DX = 0.0 ! ! D72 D(6,12,13,16) -85.6783 -DE/DX = 0.0002 ! ! D73 D(12,13,15,29) 124.1618 -DE/DX = 0.0 ! ! D74 D(14,13,15,29) -0.4357 -DE/DX = 0.0 ! ! D75 D(16,13,15,29) -127.4347 -DE/DX = 0.0002 ! ! D76 D(12,13,16,30) 26.3182 -DE/DX = -0.0001 ! ! D77 D(14,13,16,30) 152.2293 -DE/DX = 0.0 ! ! D78 D(15,13,16,30) -81.5903 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530744 0.000000 3 C 2.506681 1.547468 0.000000 4 C 2.903550 2.546947 1.547228 0.000000 5 C 2.427898 2.940899 2.566894 1.544315 0.000000 6 C 3.072226 3.811064 3.284038 2.591969 1.544585 7 O 1.392857 2.373284 3.724925 4.167809 3.610670 8 N 2.445645 1.469785 2.464477 3.011728 3.515335 9 O 2.986964 2.452888 1.426601 2.414029 3.063378 10 O 3.625011 3.064690 2.418941 1.412078 2.434602 11 O 1.433803 2.424529 2.875567 2.449529 1.444819 12 O 3.290562 4.466991 4.361282 3.836121 2.489069 13 P 4.227005 5.535819 5.594593 4.812110 3.288677 14 O 5.388632 6.778980 6.886357 6.208242 4.708846 15 O 5.000035 6.043093 5.791714 4.640318 3.270383 16 O 3.665470 5.040009 5.472418 4.776728 3.278104 17 H 1.097358 2.167669 2.750583 3.246551 2.666661 18 H 2.130947 1.104577 2.174876 3.491477 3.907732 19 H 3.455110 2.173404 1.099705 2.138136 3.476247 20 H 3.838688 3.475199 2.155240 1.096554 2.161223 21 H 3.296444 3.821094 3.462231 2.137763 1.092896 22 H 4.114247 4.711382 3.936396 2.978283 2.157814 23 H 3.055499 3.587447 2.941120 2.735860 2.192703 24 H 1.935059 3.224921 4.432175 4.702620 3.849226 25 H 3.322689 2.058831 2.823168 3.592292 4.370478 26 H 2.516741 2.045376 3.335962 3.801589 3.970976 27 H 3.381251 2.653794 1.962768 3.260126 3.950433 28 H 3.205805 2.584581 2.462950 1.923146 2.674705 29 H 5.922749 6.990183 6.695228 5.532762 4.206592 30 H 2.791668 4.102555 4.596462 3.965808 2.552803 6 7 8 9 10 6 C 0.000000 7 O 4.277593 0.000000 8 N 4.759629 2.771175 0.000000 9 O 3.068822 4.262019 3.723385 0.000000 10 O 3.792622 4.621193 2.814156 3.629584 0.000000 11 O 2.482203 2.281865 2.854170 3.538984 3.000099 12 O 1.438657 4.152427 5.415243 4.098199 4.920175 13 P 2.717160 4.764219 6.193388 5.581372 5.593775 14 O 3.899285 5.767902 7.520937 6.693576 7.054613 15 O 2.904038 5.735357 6.527304 5.916548 5.222482 16 O 3.397448 3.825187 5.408222 5.789175 5.276685 17 H 2.711315 2.068431 3.400280 2.664024 4.276739 18 H 4.526127 2.641477 2.158338 2.627163 4.076967 19 H 4.275828 4.525243 2.636308 2.086552 2.516898 20 H 2.695704 5.167634 4.031707 2.544021 2.030330 21 H 2.167003 4.283026 4.075889 4.079385 2.505759 22 H 1.094890 5.328860 5.562515 3.689715 4.067683 23 H 1.088958 4.333593 4.777244 2.293038 4.110881 24 H 4.294610 0.971447 3.683631 4.808382 5.237895 25 H 5.576864 3.590823 1.017620 4.057909 3.265991 26 H 5.192080 2.300062 1.018676 4.475609 3.595224 27 H 3.950051 4.480219 3.943621 0.970206 4.337266 28 H 4.147320 3.981642 1.970954 3.829329 0.984748 29 H 3.676953 6.628014 7.498440 6.730090 6.117356 30 H 3.011494 3.032507 4.421147 5.049693 4.423051 11 12 13 14 15 11 O 0.000000 12 O 2.758001 0.000000 13 P 3.340155 1.620631 0.000000 14 O 4.694024 2.601562 1.472664 0.000000 15 O 3.812611 2.546836 1.630932 2.603384 0.000000 16 O 2.714973 2.535457 1.601303 2.597265 2.563462 17 H 2.072164 2.784941 3.999593 4.996437 4.939110 18 H 3.351811 5.074789 6.254414 7.378486 6.923170 19 H 3.816373 5.430208 6.632090 7.951798 6.702918 20 H 3.376800 4.106918 5.145038 6.474680 4.761042 21 H 2.004312 2.916838 3.203401 4.663297 2.734567 22 H 3.365610 2.084397 3.001330 4.082925 2.651288 23 H 2.965232 2.014393 3.560489 4.561708 3.939328 24 H 2.505604 3.844529 4.254889 5.096039 5.413108 25 H 3.845606 6.324929 7.178750 8.506020 7.472529 26 H 2.969537 5.604722 6.213456 7.471132 6.696156 27 H 4.215757 4.840354 6.355339 7.397805 6.814140 28 H 2.727394 5.090011 5.709256 7.163816 5.546247 29 H 4.771330 3.210442 2.149528 2.575723 0.971330 30 H 1.765484 2.490846 2.161695 3.387518 2.924293 16 17 18 19 20 16 O 0.000000 17 H 3.797205 0.000000 18 H 5.796115 2.435856 0.000000 19 H 6.468586 3.786773 2.587429 0.000000 20 H 5.406666 3.961558 4.288462 2.520082 0.000000 21 H 3.136529 3.654170 4.857553 4.222456 2.583050 22 H 3.955714 3.796314 5.466323 4.794285 2.713350 23 H 4.226413 2.428912 4.085638 3.921488 2.743778 24 H 3.262129 2.283422 3.492956 5.327102 5.647394 25 H 6.425387 4.173900 2.373748 2.602863 4.492313 26 H 5.213171 3.550794 2.543192 3.626847 4.871717 27 H 6.499011 3.018622 2.417622 2.317449 3.429077 28 H 5.134816 4.047574 3.604299 2.582501 2.817595 29 H 3.243406 5.789295 7.846976 7.600542 5.551230 30 H 0.988840 3.105435 4.906462 5.564780 4.711635 21 22 23 24 25 21 H 0.000000 22 H 2.365219 0.000000 23 H 3.062443 1.776310 0.000000 24 H 4.435565 5.338712 4.443888 0.000000 25 H 4.936574 6.336615 5.482604 4.543704 0.000000 26 H 4.460176 6.068676 5.285791 3.183331 1.644375 27 H 4.987169 4.612392 3.091894 5.083461 4.099886 28 H 2.836504 4.624148 4.445408 4.671528 2.488267 29 H 3.660241 3.265707 4.647116 6.239825 8.441884 30 H 2.544389 3.719335 3.783105 2.654140 5.438257 26 27 28 29 30 26 H 0.000000 27 H 4.659824 0.000000 28 H 2.677027 4.416013 0.000000 29 H 7.659390 7.625575 6.484546 0.000000 30 H 4.256594 5.744876 4.207128 3.772351 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174246 1.228747 0.494351 2 6 0 2.614595 0.719855 0.396365 3 6 0 2.616858 -0.820626 0.543232 4 6 0 1.643395 -1.469817 -0.469110 5 6 0 0.247537 -0.809611 -0.444263 6 6 0 -0.633534 -1.242285 0.748318 7 8 0 1.176991 2.604313 0.275578 8 7 0 3.168736 1.088674 -0.914043 9 8 0 2.227101 -1.210801 1.858922 10 8 0 2.201668 -1.413379 -1.764914 11 8 0 0.377905 0.626471 -0.534676 12 8 0 -1.685167 -0.305157 1.040878 13 15 0 -2.874932 0.111215 0.022280 14 8 0 -4.152541 0.435865 0.678830 15 8 0 -2.957214 -1.163525 -0.991724 16 8 0 -2.235278 1.292083 -0.849823 17 1 0 0.750877 0.973136 1.473950 18 1 0 3.168284 1.163394 1.243001 19 1 0 3.619040 -1.205330 0.304518 20 1 0 1.535518 -2.528471 -0.204449 21 1 0 -0.251452 -1.079154 -1.378488 22 1 0 -1.060177 -2.225729 0.525610 23 1 0 -0.055925 -1.309546 1.669010 24 1 0 0.277220 2.941637 0.418172 25 1 0 4.184688 1.032646 -0.898145 26 1 0 2.914781 2.052071 -1.126349 27 1 0 2.897302 -0.893337 2.484500 28 1 0 2.472144 -0.474942 -1.891041 29 1 0 -3.865079 -1.508815 -0.985482 30 1 0 -1.250702 1.208958 -0.888632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8728818 0.3083616 0.2834170 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.23522 -19.18893 -19.18737 -19.18229 -19.17894 Alpha occ. eigenvalues -- -19.17809 -19.16592 -19.13532 -19.10048 -14.35134 Alpha occ. eigenvalues -- -10.31216 -10.26228 -10.25622 -10.25397 -10.25138 Alpha occ. eigenvalues -- -10.24665 -6.68031 -4.84479 -4.84394 -4.84197 Alpha occ. eigenvalues -- -1.10195 -1.08719 -1.05332 -1.03940 -1.02758 Alpha occ. eigenvalues -- -1.02077 -1.01302 -0.95203 -0.91755 -0.79110 Alpha occ. eigenvalues -- -0.77521 -0.71725 -0.66659 -0.65703 -0.61336 Alpha occ. eigenvalues -- -0.57776 -0.57240 -0.56078 -0.54548 -0.54013 Alpha occ. eigenvalues -- -0.52813 -0.50191 -0.49883 -0.48802 -0.47269 Alpha occ. eigenvalues -- -0.45964 -0.45419 -0.44535 -0.44282 -0.42406 Alpha occ. eigenvalues -- -0.41340 -0.40586 -0.38563 -0.38111 -0.37687 Alpha occ. eigenvalues -- -0.36649 -0.35402 -0.34596 -0.34006 -0.32814 Alpha occ. eigenvalues -- -0.32679 -0.31331 -0.30777 -0.29558 -0.28812 Alpha occ. eigenvalues -- -0.28367 -0.26678 -0.25996 Alpha virt. eigenvalues -- 0.03366 0.03611 0.05440 0.07003 0.08163 Alpha virt. eigenvalues -- 0.09708 0.10631 0.11610 0.12723 0.13138 Alpha virt. eigenvalues -- 0.14011 0.14664 0.15110 0.15322 0.16091 Alpha virt. eigenvalues -- 0.17285 0.17438 0.18483 0.18728 0.19471 Alpha virt. eigenvalues -- 0.20350 0.21966 0.22907 0.23938 0.24407 Alpha virt. eigenvalues -- 0.26371 0.27813 0.28495 0.29871 0.31049 Alpha virt. eigenvalues -- 0.34176 0.34605 0.37421 0.43782 0.48995 Alpha virt. eigenvalues -- 0.52368 0.53192 0.53576 0.55090 0.56952 Alpha virt. eigenvalues -- 0.58066 0.58554 0.60972 0.61909 0.62227 Alpha virt. eigenvalues -- 0.64211 0.64850 0.65603 0.67460 0.67490 Alpha virt. eigenvalues -- 0.69678 0.72486 0.75035 0.76407 0.76930 Alpha virt. eigenvalues -- 0.78319 0.78845 0.80022 0.81627 0.81882 Alpha virt. eigenvalues -- 0.82401 0.84061 0.85433 0.86949 0.88073 Alpha virt. eigenvalues -- 0.88256 0.88552 0.89534 0.90395 0.91016 Alpha virt. eigenvalues -- 0.92674 0.94338 0.95048 0.97462 0.98683 Alpha virt. eigenvalues -- 0.99430 0.99917 1.00977 1.01644 1.03134 Alpha virt. eigenvalues -- 1.04478 1.05570 1.06391 1.07988 1.08087 Alpha virt. eigenvalues -- 1.08381 1.09632 1.12723 1.15011 1.15590 Alpha virt. eigenvalues -- 1.16853 1.18200 1.19445 1.21897 1.24038 Alpha virt. eigenvalues -- 1.25573 1.26013 1.27444 1.28398 1.34233 Alpha virt. eigenvalues -- 1.35418 1.37666 1.39478 1.41332 1.44281 Alpha virt. eigenvalues -- 1.45368 1.48075 1.51397 1.53012 1.53286 Alpha virt. eigenvalues -- 1.55851 1.57232 1.59040 1.61669 1.63183 Alpha virt. eigenvalues -- 1.64681 1.67622 1.69186 1.70221 1.72050 Alpha virt. eigenvalues -- 1.72196 1.73035 1.75322 1.76508 1.77083 Alpha virt. eigenvalues -- 1.78110 1.79356 1.81638 1.82827 1.83519 Alpha virt. eigenvalues -- 1.84281 1.85049 1.85953 1.87623 1.88187 Alpha virt. eigenvalues -- 1.91917 1.94958 1.96427 1.98019 1.98250 Alpha virt. eigenvalues -- 2.01006 2.02349 2.02842 2.05089 2.06000 Alpha virt. eigenvalues -- 2.08042 2.09734 2.10881 2.11952 2.13883 Alpha virt. eigenvalues -- 2.15152 2.18477 2.21234 2.21376 2.24518 Alpha virt. eigenvalues -- 2.26809 2.28619 2.31456 2.34522 2.36772 Alpha virt. eigenvalues -- 2.38569 2.40112 2.42110 2.42860 2.44581 Alpha virt. eigenvalues -- 2.45496 2.47610 2.48860 2.50050 2.53374 Alpha virt. eigenvalues -- 2.55378 2.58742 2.59431 2.66681 2.67970 Alpha virt. eigenvalues -- 2.70335 2.71684 2.73219 2.74844 2.78458 Alpha virt. eigenvalues -- 2.82593 2.83050 2.87919 2.92438 2.94854 Alpha virt. eigenvalues -- 2.96152 2.99366 3.05524 3.50779 3.71613 Alpha virt. eigenvalues -- 3.76254 3.82429 3.84883 3.85978 3.88074 Alpha virt. eigenvalues -- 3.99544 4.07154 4.20129 4.32080 4.36860 Alpha virt. eigenvalues -- 4.43332 4.63119 4.74535 4.76166 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.362584 2 C -0.028634 3 C 0.090710 4 C 0.124599 5 C 0.049016 6 C -0.063025 7 O -0.630061 8 N -0.761938 9 O -0.629361 10 O -0.651155 11 O -0.539936 12 O -0.550170 13 P 1.186699 14 O -0.534183 15 O -0.683381 16 O -0.683797 17 H 0.153387 18 H 0.126613 19 H 0.140287 20 H 0.151918 21 H 0.191203 22 H 0.167166 23 H 0.197949 24 H 0.419932 25 H 0.317689 26 H 0.342740 27 H 0.400889 28 H 0.430835 29 H 0.441642 30 H 0.459784 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.515972 2 C 0.097979 3 C 0.230996 4 C 0.276516 5 C 0.240219 6 C 0.302090 7 O -0.210129 8 N -0.101509 9 O -0.228472 10 O -0.220320 11 O -0.539936 12 O -0.550170 13 P 1.186699 14 O -0.534183 15 O -0.241740 16 O -0.224012 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4037.9251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5956 Y= -0.2696 Z= 1.4743 Tot= 6.7637 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H14N1O8P1\MILO\26-Sep-2006\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\D_glucosamine_6_phosphate_3645\\0 ,1\C,0.3001026835,-0.5744172573,1.647130768\C,1.7603841609,-0.38451300 95,2.0650913787\C,2.6514604229,-0.3825510943,0.7999283596\C,2.14410835 02,0.6576042328,-0.2270013168\C,0.6281882753,0.5272725438,-0.491403301 2\C,0.2491526331,-0.6442927249,-1.423877554\O,-0.4986793163,-0.4888426 962,2.7849688191\N,1.8989502011,0.9005377383,2.7648856871\O,2.65994972 44,-1.6658388525,0.176799504\O,2.4651611504,1.9582653342,0.2192836477\ O,-0.0904179885,0.4831826027,0.7612595801\O,-1.1215505486,-1.057182866 ,-1.2809471654\P,-2.4133120212,-0.1197209032,-1.5619509976\O,-3.590917 477,-0.8427285828,-2.0711116285\O,-1.8354682554,1.0091214696,-2.587499 7001\O,-2.6323577336,0.6538140534,-0.1770925163\H,0.1776070593,-1.5372 681218,1.1351658917\H,2.0282664807,-1.2527301125,2.6932065747\H,3.6713 364071,-0.0778062915,1.0762142774\H,2.6800333792,0.49274796,-1.1693590 167\H,0.2989438595,1.4675683462,-0.940694415\H,0.4425620994,-0.3411167 503,-2.458025342\H,0.8334803031,-1.5363873826,-1.2035180326\H,-1.41546 84503,-0.6903091844,2.5347330816\H,2.7632000781,0.9208014831,3.3017400 816\H,1.1254820106,1.0115244077,3.4184367188\H,3.0773048062,-2.2984875 993,0.7824981502\H,2.141785653,2.001755243,1.1484047006\H,-2.380932186 3,1.0086550323,-3.3912108019\H,-1.7827081866,0.7301625081,0.3229789572 \\Version=IA64L-G03RevC.02\State=1-A\HF=-1235.0015837\RMSD=4.550e-09\R MSF=1.966e-04\Dipole=2.2293961,-0.4885051,1.3683385\PG=C01 [X(C6H14N1O 8P1)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 1 hours 6 minutes 44.3 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 17:25:42 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-1158.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 8994. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------------------ D_glucosamine_6_phosphate_3645 ------------------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.3001026835,-0.5744172573,1.647130768 C,0,1.7603841609,-0.3845130095,2.0650913787 C,0,2.6514604229,-0.3825510943,0.7999283596 C,0,2.1441083502,0.6576042328,-0.2270013168 C,0,0.6281882753,0.5272725438,-0.4914033012 C,0,0.2491526331,-0.6442927249,-1.423877554 O,0,-0.4986793163,-0.4888426962,2.7849688191 N,0,1.8989502011,0.9005377383,2.7648856871 O,0,2.6599497244,-1.6658388525,0.176799504 O,0,2.4651611504,1.9582653342,0.2192836477 O,0,-0.0904179885,0.4831826027,0.7612595801 O,0,-1.1215505486,-1.057182866,-1.2809471654 P,0,-2.4133120212,-0.1197209032,-1.5619509976 O,0,-3.590917477,-0.8427285828,-2.0711116285 O,0,-1.8354682554,1.0091214696,-2.5874997001 O,0,-2.6323577336,0.6538140534,-0.1770925163 H,0,0.1776070593,-1.5372681218,1.1351658917 H,0,2.0282664807,-1.2527301125,2.6932065747 H,0,3.6713364071,-0.0778062915,1.0762142774 H,0,2.6800333792,0.49274796,-1.1693590167 H,0,0.2989438595,1.4675683462,-0.940694415 H,0,0.4425620994,-0.3411167503,-2.458025342 H,0,0.8334803031,-1.5363873826,-1.2035180326 H,0,-1.4154684503,-0.6903091844,2.5347330816 H,0,2.7632000781,0.9208014831,3.3017400816 H,0,1.1254820106,1.0115244077,3.4184367188 H,0,3.0773048062,-2.2984875993,0.7824981502 H,0,2.141785653,2.001755243,1.1484047006 H,0,-2.3809321863,1.0086550323,-3.3912108019 H,0,-1.7827081866,0.7301625081,0.3229789572 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530744 0.000000 3 C 2.506681 1.547468 0.000000 4 C 2.903550 2.546947 1.547228 0.000000 5 C 2.427898 2.940899 2.566894 1.544315 0.000000 6 C 3.072226 3.811064 3.284038 2.591969 1.544585 7 O 1.392857 2.373284 3.724925 4.167809 3.610670 8 N 2.445645 1.469785 2.464477 3.011728 3.515335 9 O 2.986964 2.452888 1.426601 2.414029 3.063378 10 O 3.625011 3.064690 2.418941 1.412078 2.434602 11 O 1.433803 2.424529 2.875567 2.449529 1.444819 12 O 3.290562 4.466991 4.361282 3.836121 2.489069 13 P 4.227005 5.535819 5.594593 4.812110 3.288677 14 O 5.388632 6.778980 6.886357 6.208242 4.708846 15 O 5.000035 6.043093 5.791714 4.640318 3.270383 16 O 3.665470 5.040009 5.472418 4.776728 3.278104 17 H 1.097358 2.167669 2.750583 3.246551 2.666661 18 H 2.130947 1.104577 2.174876 3.491477 3.907732 19 H 3.455110 2.173404 1.099705 2.138136 3.476247 20 H 3.838688 3.475199 2.155240 1.096554 2.161223 21 H 3.296444 3.821094 3.462231 2.137763 1.092896 22 H 4.114247 4.711382 3.936396 2.978283 2.157814 23 H 3.055499 3.587447 2.941120 2.735860 2.192703 24 H 1.935059 3.224921 4.432175 4.702620 3.849226 25 H 3.322689 2.058831 2.823168 3.592292 4.370478 26 H 2.516741 2.045376 3.335962 3.801589 3.970976 27 H 3.381251 2.653794 1.962768 3.260126 3.950433 28 H 3.205805 2.584581 2.462950 1.923146 2.674705 29 H 5.922749 6.990183 6.695228 5.532762 4.206592 30 H 2.791668 4.102555 4.596462 3.965808 2.552803 6 7 8 9 10 6 C 0.000000 7 O 4.277593 0.000000 8 N 4.759629 2.771175 0.000000 9 O 3.068822 4.262019 3.723385 0.000000 10 O 3.792622 4.621193 2.814156 3.629584 0.000000 11 O 2.482203 2.281865 2.854170 3.538984 3.000099 12 O 1.438657 4.152427 5.415243 4.098199 4.920175 13 P 2.717160 4.764219 6.193388 5.581372 5.593775 14 O 3.899285 5.767902 7.520937 6.693576 7.054613 15 O 2.904038 5.735357 6.527304 5.916548 5.222482 16 O 3.397448 3.825187 5.408222 5.789175 5.276685 17 H 2.711315 2.068431 3.400280 2.664024 4.276739 18 H 4.526127 2.641477 2.158338 2.627163 4.076967 19 H 4.275828 4.525243 2.636308 2.086552 2.516898 20 H 2.695704 5.167634 4.031707 2.544021 2.030330 21 H 2.167003 4.283026 4.075889 4.079385 2.505759 22 H 1.094890 5.328860 5.562515 3.689715 4.067683 23 H 1.088958 4.333593 4.777244 2.293038 4.110881 24 H 4.294610 0.971447 3.683631 4.808382 5.237895 25 H 5.576864 3.590823 1.017620 4.057909 3.265991 26 H 5.192080 2.300062 1.018676 4.475609 3.595224 27 H 3.950051 4.480219 3.943621 0.970206 4.337266 28 H 4.147320 3.981642 1.970954 3.829329 0.984748 29 H 3.676953 6.628014 7.498440 6.730090 6.117356 30 H 3.011494 3.032507 4.421147 5.049693 4.423051 11 12 13 14 15 11 O 0.000000 12 O 2.758001 0.000000 13 P 3.340155 1.620631 0.000000 14 O 4.694024 2.601562 1.472664 0.000000 15 O 3.812611 2.546836 1.630932 2.603384 0.000000 16 O 2.714973 2.535457 1.601303 2.597265 2.563462 17 H 2.072164 2.784941 3.999593 4.996437 4.939110 18 H 3.351811 5.074789 6.254414 7.378486 6.923170 19 H 3.816373 5.430208 6.632090 7.951798 6.702918 20 H 3.376800 4.106918 5.145038 6.474680 4.761042 21 H 2.004312 2.916838 3.203401 4.663297 2.734567 22 H 3.365610 2.084397 3.001330 4.082925 2.651288 23 H 2.965232 2.014393 3.560489 4.561708 3.939328 24 H 2.505604 3.844529 4.254889 5.096039 5.413108 25 H 3.845606 6.324929 7.178750 8.506020 7.472529 26 H 2.969537 5.604722 6.213456 7.471132 6.696156 27 H 4.215757 4.840354 6.355339 7.397805 6.814140 28 H 2.727394 5.090011 5.709256 7.163816 5.546247 29 H 4.771330 3.210442 2.149528 2.575723 0.971330 30 H 1.765484 2.490846 2.161695 3.387518 2.924293 16 17 18 19 20 16 O 0.000000 17 H 3.797205 0.000000 18 H 5.796115 2.435856 0.000000 19 H 6.468586 3.786773 2.587429 0.000000 20 H 5.406666 3.961558 4.288462 2.520082 0.000000 21 H 3.136529 3.654170 4.857553 4.222456 2.583050 22 H 3.955714 3.796314 5.466323 4.794285 2.713350 23 H 4.226413 2.428912 4.085638 3.921488 2.743778 24 H 3.262129 2.283422 3.492956 5.327102 5.647394 25 H 6.425387 4.173900 2.373748 2.602863 4.492313 26 H 5.213171 3.550794 2.543192 3.626847 4.871717 27 H 6.499011 3.018622 2.417622 2.317449 3.429077 28 H 5.134816 4.047574 3.604299 2.582501 2.817595 29 H 3.243406 5.789295 7.846976 7.600542 5.551230 30 H 0.988840 3.105435 4.906462 5.564780 4.711635 21 22 23 24 25 21 H 0.000000 22 H 2.365219 0.000000 23 H 3.062443 1.776310 0.000000 24 H 4.435565 5.338712 4.443888 0.000000 25 H 4.936574 6.336615 5.482604 4.543704 0.000000 26 H 4.460176 6.068676 5.285791 3.183331 1.644375 27 H 4.987169 4.612392 3.091894 5.083461 4.099886 28 H 2.836504 4.624148 4.445408 4.671528 2.488267 29 H 3.660241 3.265707 4.647116 6.239825 8.441884 30 H 2.544389 3.719335 3.783105 2.654140 5.438257 26 27 28 29 30 26 H 0.000000 27 H 4.659824 0.000000 28 H 2.677027 4.416013 0.000000 29 H 7.659390 7.625575 6.484546 0.000000 30 H 4.256594 5.744876 4.207128 3.772351 0.000000 Framework group C1[X(C6H14NO8P)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174246 1.228747 0.494351 2 6 0 2.614595 0.719855 0.396365 3 6 0 2.616858 -0.820626 0.543232 4 6 0 1.643395 -1.469817 -0.469110 5 6 0 0.247537 -0.809611 -0.444263 6 6 0 -0.633534 -1.242285 0.748318 7 8 0 1.176991 2.604313 0.275578 8 7 0 3.168736 1.088674 -0.914043 9 8 0 2.227101 -1.210801 1.858922 10 8 0 2.201668 -1.413379 -1.764914 11 8 0 0.377905 0.626471 -0.534676 12 8 0 -1.685167 -0.305157 1.040878 13 15 0 -2.874932 0.111215 0.022280 14 8 0 -4.152541 0.435865 0.678830 15 8 0 -2.957214 -1.163525 -0.991724 16 8 0 -2.235278 1.292083 -0.849823 17 1 0 0.750877 0.973136 1.473950 18 1 0 3.168284 1.163394 1.243001 19 1 0 3.619040 -1.205330 0.304518 20 1 0 1.535518 -2.528471 -0.204449 21 1 0 -0.251452 -1.079154 -1.378488 22 1 0 -1.060177 -2.225729 0.525610 23 1 0 -0.055925 -1.309546 1.669010 24 1 0 0.277220 2.941637 0.418172 25 1 0 4.184688 1.032646 -0.898145 26 1 0 2.914781 2.052071 -1.126349 27 1 0 2.897302 -0.893337 2.484500 28 1 0 2.472144 -0.474942 -1.891041 29 1 0 -3.865079 -1.508815 -0.985482 30 1 0 -1.250702 1.208958 -0.888632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8728818 0.3083616 0.2834170 224 basis functions, 342 primitive gaussians, 224 cartesian basis functions 68 alpha electrons 68 beta electrons nuclear repulsion energy 1504.7707774967 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -1227.53735172 A.U. after 12 cycles Convg = 0.3086D-08 -V/T = 2.0088 S**2 = 0.0000 NROrb= 224 NOA= 68 NOB= 68 NVA= 156 NVB= 156 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 123.3524 Anisotropy = 28.9227 XX= 117.0009 YX= 7.4754 ZX= 16.2702 XY= 6.4951 YY= 136.7199 ZY= 8.3109 XZ= 13.2805 YZ= 0.5260 ZZ= 116.3365 Eigenvalues: 101.7988 125.6244 142.6342 2 C Isotropic = 154.5311 Anisotropy = 22.7540 XX= 142.6439 YX= 2.8925 ZX= -4.4525 XY= 7.2952 YY= 154.6151 ZY= -10.6322 XZ= -7.4692 YZ= 2.1065 ZZ= 166.3344 Eigenvalues: 140.0628 153.8301 169.7005 3 C Isotropic = 138.6634 Anisotropy = 46.1578 XX= 131.3562 YX= 3.0707 ZX= -19.4764 XY= 1.5210 YY= 121.6659 ZY= 0.3862 XZ= -10.6624 YZ= -8.3632 ZZ= 162.9682 Eigenvalues: 121.1317 125.4233 169.4353 4 C Isotropic = 146.2060 Anisotropy = 50.3159 XX= 138.1584 YX= 2.4102 ZX= -11.9915 XY= 2.9238 YY= 126.5361 ZY= -6.7654 XZ= -16.2093 YZ= -6.3245 ZZ= 173.9235 Eigenvalues: 125.5821 133.2859 179.7499 5 C Isotropic = 132.6609 Anisotropy = 32.4468 XX= 131.7941 YX= -5.1759 ZX= -7.1315 XY= -3.5523 YY= 152.8240 ZY= 8.4332 XZ= -9.8710 YZ= -2.0477 ZZ= 113.3647 Eigenvalues: 109.9962 133.6945 154.2921 6 C Isotropic = 148.3545 Anisotropy = 66.7055 XX= 166.4069 YX= -32.1299 ZX= -12.3311 XY= -29.0504 YY= 153.2897 ZY= -1.5691 XZ= -16.1377 YZ= -0.0297 ZZ= 125.3669 Eigenvalues: 116.3651 135.8736 192.8248 7 O Isotropic = 286.1338 Anisotropy = 49.1796 XX= 294.8935 YX= -11.6350 ZX= 34.0411 XY= -1.3184 YY= 293.8610 ZY= 13.9066 XZ= 34.2272 YZ= -4.0327 ZZ= 269.6468 Eigenvalues: 244.6531 294.8280 318.9202 8 N Isotropic = 250.7207 Anisotropy = 22.9530 XX= 258.4661 YX= -13.3120 ZX= -5.1206 XY= -12.4148 YY= 242.5671 ZY= -5.3102 XZ= -10.0580 YZ= -13.7947 ZZ= 251.1288 Eigenvalues: 228.8563 257.2830 266.0227 9 O Isotropic = 308.2009 Anisotropy = 96.8861 XX= 303.7793 YX= 21.4968 ZX= 60.9347 XY= 23.1353 YY= 293.2406 ZY= 25.1293 XZ= 32.1569 YZ= 7.9936 ZZ= 327.5827 Eigenvalues: 264.9814 286.8296 372.7916 10 O Isotropic = 292.0685 Anisotropy = 50.2448 XX= 296.1635 YX= 3.1523 ZX= 21.3541 XY= 3.4545 YY= 273.4984 ZY= 21.9353 XZ= 3.3976 YZ= 28.7263 ZZ= 306.5435 Eigenvalues: 259.5157 291.1247 325.5650 11 O Isotropic = 295.2460 Anisotropy = 48.5218 XX= 274.8026 YX= 13.8192 ZX= 25.4847 XY= -13.8307 YY= 309.8389 ZY= -23.1506 XZ= 37.8084 YZ= 0.0379 ZZ= 301.0964 Eigenvalues: 252.9412 305.2030 327.5938 12 O Isotropic = 276.1279 Anisotropy = 90.9313 XX= 292.8692 YX= 6.2992 ZX= 27.2847 XY= 37.7474 YY= 230.2816 ZY= -14.7073 XZ= 46.6112 YZ= -34.8075 ZZ= 305.2330 Eigenvalues: 209.4641 282.1708 336.7488 13 P Isotropic = 439.1124 Anisotropy = 227.9182 XX= 523.3819 YX= -21.7865 ZX= -93.6348 XY= -50.7638 YY= 371.0231 ZY= 11.0714 XZ= -105.7982 YZ= 12.4513 ZZ= 422.9323 Eigenvalues: 354.1026 372.1767 591.0579 14 O Isotropic = 211.9121 Anisotropy = 76.5161 XX= 246.1772 YX= -15.3367 ZX= -31.3516 XY= -13.0090 YY= 185.6097 ZY= 16.8835 XZ= -20.9591 YZ= 7.6499 ZZ= 203.9493 Eigenvalues: 179.4402 193.3733 262.9228 15 O Isotropic = 263.5736 Anisotropy = 99.4476 XX= 238.5977 YX= -3.2482 ZX= -13.5044 XY= 19.4094 YY= 287.0466 ZY= 52.5893 XZ= -11.4453 YZ= 52.7067 ZZ= 265.0765 Eigenvalues: 213.5531 247.2957 329.8720 16 O Isotropic = 255.7251 Anisotropy = 87.6899 XX= 240.1368 YX= 25.4526 ZX= -18.9044 XY= 17.6623 YY= 270.0006 ZY= -42.5883 XZ= -8.8670 YZ= -40.2696 ZZ= 257.0380 Eigenvalues: 220.5812 232.4090 314.1851 17 H Isotropic = 26.5706 Anisotropy = 3.0770 XX= 25.4319 YX= 1.0983 ZX= -0.0004 XY= 1.0695 YY= 26.0581 ZY= -0.2937 XZ= -2.1926 YZ= 0.5878 ZZ= 28.2220 Eigenvalues: 24.3677 26.7222 28.6220 18 H Isotropic = 29.3758 Anisotropy = 9.0626 XX= 28.6882 YX= 2.7001 ZX= 2.9337 XY= 2.7367 YY= 26.7434 ZY= 1.6531 XZ= 3.7211 YZ= 1.3704 ZZ= 32.6957 Eigenvalues: 24.7482 27.9616 35.4175 19 H Isotropic = 28.1699 Anisotropy = 7.0780 XX= 31.3372 YX= -3.3287 ZX= -1.0135 XY= -3.0588 YY= 25.9747 ZY= -1.7139 XZ= -1.4148 YZ= -0.7488 ZZ= 27.1979 Eigenvalues: 23.7157 27.9055 32.8886 20 H Isotropic = 28.5632 Anisotropy = 7.4324 XX= 26.0093 YX= 0.7993 ZX= -1.9841 XY= -0.9947 YY= 33.3640 ZY= -0.1894 XZ= -1.2752 YZ= -1.8991 ZZ= 26.3162 Eigenvalues: 24.4573 27.7141 33.5181 21 H Isotropic = 27.3082 Anisotropy = 7.7843 XX= 29.3709 YX= 2.0454 ZX= 1.6199 XY= 2.3898 YY= 26.3428 ZY= 4.6570 XZ= 1.5590 YZ= 3.1096 ZZ= 26.2110 Eigenvalues: 22.3638 27.0631 32.4977 22 H Isotropic = 28.0626 Anisotropy = 7.2332 XX= 28.8895 YX= -0.8545 ZX= -0.7280 XY= 1.3777 YY= 32.7871 ZY= -0.8038 XZ= -0.4488 YZ= -0.9397 ZZ= 22.5113 Eigenvalues: 22.3888 28.9143 32.8848 23 H Isotropic = 26.8586 Anisotropy = 9.4951 XX= 31.7424 YX= -1.3281 ZX= 2.7392 XY= -2.1637 YY= 21.8713 ZY= -4.4390 XZ= 1.1000 YZ= -2.5679 ZZ= 26.9623 Eigenvalues: 20.0436 27.3437 33.1887 24 H Isotropic = 30.3573 Anisotropy = 18.0809 XX= 37.0661 YX= -6.8908 ZX= -2.0593 XY= -6.5209 YY= 33.2527 ZY= 1.6870 XZ= -0.6391 YZ= 2.9007 ZZ= 20.7530 Eigenvalues: 20.3435 28.3171 42.4112 25 H Isotropic = 32.0112 Anisotropy = 17.3698 XX= 43.0493 YX= 0.2520 ZX= -2.2726 XY= 0.7921 YY= 26.4374 ZY= -2.4077 XZ= -3.5518 YZ= -1.6048 ZZ= 26.5470 Eigenvalues: 24.3264 28.1162 43.5911 26 H Isotropic = 30.1421 Anisotropy = 14.2249 XX= 28.3925 YX= -1.9981 ZX= -4.0629 XY= -2.3495 YY= 37.0067 ZY= -5.8009 XZ= -2.4354 YZ= -6.4151 ZZ= 25.0271 Eigenvalues: 20.5721 30.2289 39.6254 27 H Isotropic = 32.3781 Anisotropy = 20.7861 XX= 32.6083 YX= 2.9769 ZX= 9.2474 XY= 3.6666 YY= 25.3076 ZY= 0.9206 XZ= 9.6316 YZ= 0.6819 ZZ= 39.2185 Eigenvalues: 23.1740 27.7249 46.2355 28 H Isotropic = 26.9233 Anisotropy = 19.5720 XX= 19.7655 YX= 7.9007 ZX= -4.8731 XY= 7.9944 YY= 36.8293 ZY= 0.8739 XZ= -2.6783 YZ= 1.1119 ZZ= 24.1752 Eigenvalues: 14.9980 25.8007 39.9714 29 H Isotropic = 29.3168 Anisotropy = 19.7026 XX= 36.4189 YX= 8.4595 ZX= 3.0288 XY= 8.4238 YY= 28.2409 ZY= 2.9669 XZ= 2.4152 YZ= 2.5336 ZZ= 23.2906 Eigenvalues: 21.8585 23.6400 42.4518 30 H Isotropic = 25.0734 Anisotropy = 27.9809 XX= 43.6496 YX= -0.7961 ZX= 0.7083 XY= -1.5999 YY= 17.8809 ZY= -3.3249 XZ= 0.5751 YZ= -3.9281 ZZ= 13.6898 Eigenvalues: 11.5969 19.8960 43.7273 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.90644 -19.16503 -19.14994 -19.14310 -19.14115 Alpha occ. eigenvalues -- -19.13746 -19.11834 -19.09164 -19.04927 -14.33311 Alpha occ. eigenvalues -- -10.30411 -10.25227 -10.24580 -10.24189 -10.23953 Alpha occ. eigenvalues -- -10.23701 -6.69971 -4.83257 -4.83183 -4.83103 Alpha occ. eigenvalues -- -1.13664 -1.11013 -1.08151 -1.06875 -1.04927 Alpha occ. eigenvalues -- -1.03874 -1.03566 -0.96894 -0.94584 -0.81627 Alpha occ. eigenvalues -- -0.80062 -0.73734 -0.68487 -0.67786 -0.61851 Alpha occ. eigenvalues -- -0.59215 -0.58649 -0.57366 -0.55488 -0.55008 Alpha occ. eigenvalues -- -0.53780 -0.51396 -0.51034 -0.50047 -0.48353 Alpha occ. eigenvalues -- -0.46873 -0.46250 -0.45241 -0.43585 -0.43134 Alpha occ. eigenvalues -- -0.41927 -0.40095 -0.38285 -0.37470 -0.37177 Alpha occ. eigenvalues -- -0.35943 -0.35132 -0.33904 -0.33656 -0.32866 Alpha occ. eigenvalues -- -0.32472 -0.30923 -0.30605 -0.29515 -0.28114 Alpha occ. eigenvalues -- -0.27493 -0.26371 -0.25516 Alpha virt. eigenvalues -- 0.06484 0.06918 0.09173 0.10851 0.11375 Alpha virt. eigenvalues -- 0.12669 0.14038 0.14765 0.15747 0.16572 Alpha virt. eigenvalues -- 0.17598 0.17967 0.18644 0.18845 0.19526 Alpha virt. eigenvalues -- 0.20361 0.20666 0.22072 0.22322 0.22694 Alpha virt. eigenvalues -- 0.23344 0.25753 0.26606 0.27108 0.28466 Alpha virt. eigenvalues -- 0.30753 0.31790 0.32097 0.33428 0.35371 Alpha virt. eigenvalues -- 0.47520 0.50174 0.51659 0.58250 0.65696 Alpha virt. eigenvalues -- 0.66201 0.68217 0.70617 0.71653 0.72353 Alpha virt. eigenvalues -- 0.73951 0.74477 0.75266 0.77195 0.78786 Alpha virt. eigenvalues -- 0.80501 0.84028 0.84889 0.87626 0.89666 Alpha virt. eigenvalues -- 0.90776 0.91924 0.93932 0.96739 0.97406 Alpha virt. eigenvalues -- 0.99822 1.00880 1.02221 1.04440 1.04656 Alpha virt. eigenvalues -- 1.05632 1.06049 1.08007 1.09099 1.09816 Alpha virt. eigenvalues -- 1.10526 1.13066 1.14622 1.15500 1.21367 Alpha virt. eigenvalues -- 1.22502 1.29323 1.32827 1.33549 1.49205 Alpha virt. eigenvalues -- 1.50459 1.51221 1.51975 1.54740 1.55714 Alpha virt. eigenvalues -- 1.56665 1.58515 1.60052 1.60801 1.61976 Alpha virt. eigenvalues -- 1.62723 1.64103 1.64831 1.66966 1.67988 Alpha virt. eigenvalues -- 1.69472 1.71026 1.74143 1.75039 1.76587 Alpha virt. eigenvalues -- 1.79291 1.81236 1.88276 1.88883 1.95817 Alpha virt. eigenvalues -- 1.98092 2.00310 2.01717 2.05813 2.07068 Alpha virt. eigenvalues -- 2.08179 2.08597 2.09786 2.10197 2.11131 Alpha virt. eigenvalues -- 2.13606 2.15495 2.18108 2.19358 2.22536 Alpha virt. eigenvalues -- 2.24017 2.24774 2.27968 2.28314 2.29773 Alpha virt. eigenvalues -- 2.31872 2.34781 2.36827 2.38765 2.44163 Alpha virt. eigenvalues -- 2.45576 2.45929 2.47391 2.53222 2.53833 Alpha virt. eigenvalues -- 2.56745 2.59911 2.62601 2.64666 2.65392 Alpha virt. eigenvalues -- 2.67477 2.68821 2.72526 2.78136 2.78686 Alpha virt. eigenvalues -- 2.78853 2.81730 2.84410 2.87618 2.89934 Alpha virt. eigenvalues -- 2.94690 2.96427 2.99256 3.07819 3.13404 Alpha virt. eigenvalues -- 3.20118 3.27207 3.37935 3.42239 3.52277 Alpha virt. eigenvalues -- 3.58727 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.393017 2 C -0.124923 3 C 0.056702 4 C 0.082889 5 C -0.038715 6 C -0.034722 7 O -0.492410 8 N -0.510430 9 O -0.470092 10 O -0.491728 11 O -0.541995 12 O -0.595893 13 P 1.201384 14 O -0.507552 15 O -0.535304 16 O -0.536017 17 H 0.173768 18 H 0.159507 19 H 0.175190 20 H 0.189296 21 H 0.230822 22 H 0.173298 23 H 0.197399 24 H 0.283583 25 H 0.210930 26 H 0.231553 27 H 0.264727 28 H 0.269119 29 H 0.297788 30 H 0.288807 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.566785 2 C 0.034584 3 C 0.231892 4 C 0.272185 5 C 0.192107 6 C 0.335976 7 O -0.208827 8 N -0.067946 9 O -0.205364 10 O -0.222609 11 O -0.541995 12 O -0.595893 13 P 1.201384 14 O -0.507552 15 O -0.237515 16 O -0.247210 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4034.9879 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7395 Y= -0.2248 Z= 1.6631 Tot= 6.9453 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H14N1O8P1\MILO\26-Sep-2006\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\D_glucosamine_6_ph osphate_3645\\0,1\C,0,0.3001026835,-0.5744172573,1.647130768\C,0,1.760 3841609,-0.3845130095,2.0650913787\C,0,2.6514604229,-0.3825510943,0.79 99283596\C,0,2.1441083502,0.6576042328,-0.2270013168\C,0,0.6281882753, 0.5272725438,-0.4914033012\C,0,0.2491526331,-0.6442927249,-1.423877554 \O,0,-0.4986793163,-0.4888426962,2.7849688191\N,0,1.8989502011,0.90053 77383,2.7648856871\O,0,2.6599497244,-1.6658388525,0.176799504\O,0,2.46 51611504,1.9582653342,0.2192836477\O,0,-0.0904179885,0.4831826027,0.76 12595801\O,0,-1.1215505486,-1.057182866,-1.2809471654\P,0,-2.413312021 2,-0.1197209032,-1.5619509976\O,0,-3.590917477,-0.8427285828,-2.071111 6285\O,0,-1.8354682554,1.0091214696,-2.5874997001\O,0,-2.6323577336,0. 6538140534,-0.1770925163\H,0,0.1776070593,-1.5372681218,1.1351658917\H ,0,2.0282664807,-1.2527301125,2.6932065747\H,0,3.6713364071,-0.0778062 915,1.0762142774\H,0,2.6800333792,0.49274796,-1.1693590167\H,0,0.29894 38595,1.4675683462,-0.940694415\H,0,0.4425620994,-0.3411167503,-2.4580 25342\H,0,0.8334803031,-1.5363873826,-1.2035180326\H,0,-1.4154684503,- 0.6903091844,2.5347330816\H,0,2.7632000781,0.9208014831,3.3017400816\H ,0,1.1254820106,1.0115244077,3.4184367188\H,0,3.0773048062,-2.29848759 93,0.7824981502\H,0,2.141785653,2.001755243,1.1484047006\H,0,-2.380932 1863,1.0086550323,-3.3912108019\H,0,-1.7827081866,0.7301625081,0.32297 89572\\Version=IA64L-G03RevC.02\State=1-A\HF=-1227.5373517\RMSD=3.086e -09\Dipole=2.2716325,-0.5623582,1.4106782\PG=C01 [X(C6H14N1O8P1)]\\@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 1 minutes 8.3 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 17:26:52 2006.