Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-26796.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26797. 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 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------- L_lysine_3349 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 3.1949 -1.4746 0.2203 C 1.7252 -1.5021 0.1649 C 1.3263 -2.2703 -1.0049 O 1.5511 -3.47 -1.0619 C 1.1795 -0.0478 0.2699 C -0.3667 0.0502 0.3686 C -0.924 1.4938 0.3306 C -2.4692 1.533 0.3069 N -2.9688 2.9095 0.2913 O 0.7482 -1.7739 -1.9677 H 3.5182 -2.4423 0.2881 H 3.46 -1.0164 1.0952 H 1.3869 -2.0388 1.0563 H 1.601 0.4263 1.162 H 1.5326 0.5283 -0.5905 H -0.6929 -0.4382 1.2911 H -0.8241 -0.4952 -0.4587 H -0.5508 2.0005 -0.5641 H -0.5586 2.0433 1.2022 H -2.8478 1.0271 -0.5847 H -2.877 1.0306 1.1866 H -3.9866 2.853 0.2168 H -2.6309 3.3377 -0.5732 H 0.4735 -2.2639 -2.6452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.471 estimate D2E/DX2 ! ! R2 R(1,11) 1.0225 estimate D2E/DX2 ! ! R3 R(1,12) 1.0226 estimate D2E/DX2 ! ! R4 R(2,3) 1.4552 estimate D2E/DX2 ! ! R5 R(2,5) 1.5569 estimate D2E/DX2 ! ! R6 R(2,13) 1.0941 estimate D2E/DX2 ! ! R7 R(3,4) 1.2219 estimate D2E/DX2 ! ! R8 R(3,10) 1.2278 estimate D2E/DX2 ! ! R9 R(5,6) 1.5524 estimate D2E/DX2 ! ! R10 R(5,14) 1.0947 estimate D2E/DX2 ! ! R11 R(5,15) 1.094 estimate D2E/DX2 ! ! R12 R(6,7) 1.5479 estimate D2E/DX2 ! ! R13 R(6,16) 1.0936 estimate D2E/DX2 ! ! R14 R(6,17) 1.0914 estimate D2E/DX2 ! ! R15 R(7,8) 1.5459 estimate D2E/DX2 ! ! R16 R(7,18) 1.0939 estimate D2E/DX2 ! ! R17 R(7,19) 1.0932 estimate D2E/DX2 ! ! R18 R(8,9) 1.4644 estimate D2E/DX2 ! ! R19 R(8,20) 1.0928 estimate D2E/DX2 ! ! R20 R(8,21) 1.0921 estimate D2E/DX2 ! ! R21 R(9,22) 1.0221 estimate D2E/DX2 ! ! R22 R(9,23) 1.0222 estimate D2E/DX2 ! ! R23 R(10,24) 0.8801 estimate D2E/DX2 ! ! A1 A(2,1,11) 107.4998 estimate D2E/DX2 ! ! A2 A(2,1,12) 107.4345 estimate D2E/DX2 ! ! A3 A(11,1,12) 106.5802 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.3014 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.281 estimate D2E/DX2 ! ! A6 A(1,2,13) 106.7031 estimate D2E/DX2 ! ! A7 A(3,2,5) 116.8239 estimate D2E/DX2 ! ! A8 A(3,2,13) 108.1327 estimate D2E/DX2 ! ! A9 A(5,2,13) 107.1511 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.3555 estimate D2E/DX2 ! ! A11 A(2,3,10) 123.0917 estimate D2E/DX2 ! ! A12 A(4,3,10) 116.55 estimate D2E/DX2 ! ! A13 A(2,5,6) 114.3532 estimate D2E/DX2 ! ! A14 A(2,5,14) 108.9396 estimate D2E/DX2 ! ! A15 A(2,5,15) 109.01 estimate D2E/DX2 ! ! A16 A(6,5,14) 107.7191 estimate D2E/DX2 ! ! A17 A(6,5,15) 109.7684 estimate D2E/DX2 ! ! A18 A(14,5,15) 106.7734 estimate D2E/DX2 ! ! A19 A(5,6,7) 114.5759 estimate D2E/DX2 ! ! A20 A(5,6,16) 108.8155 estimate D2E/DX2 ! ! A21 A(5,6,17) 109.7355 estimate D2E/DX2 ! ! A22 A(7,6,16) 109.2581 estimate D2E/DX2 ! ! A23 A(7,6,17) 107.2511 estimate D2E/DX2 ! ! A24 A(16,6,17) 106.9325 estimate D2E/DX2 ! ! A25 A(6,7,8) 112.5756 estimate D2E/DX2 ! ! A26 A(6,7,18) 109.2235 estimate D2E/DX2 ! ! A27 A(6,7,19) 109.1995 estimate D2E/DX2 ! ! A28 A(8,7,18) 108.4661 estimate D2E/DX2 ! ! A29 A(8,7,19) 109.4855 estimate D2E/DX2 ! ! A30 A(18,7,19) 107.7729 estimate D2E/DX2 ! ! A31 A(7,8,9) 111.4077 estimate D2E/DX2 ! ! A32 A(7,8,20) 110.3079 estimate D2E/DX2 ! ! A33 A(7,8,21) 110.4412 estimate D2E/DX2 ! ! A34 A(9,8,20) 107.954 estimate D2E/DX2 ! ! A35 A(9,8,21) 108.2769 estimate D2E/DX2 ! ! A36 A(20,8,21) 108.3538 estimate D2E/DX2 ! ! A37 A(8,9,22) 106.7706 estimate D2E/DX2 ! ! A38 A(8,9,23) 106.8568 estimate D2E/DX2 ! ! A39 A(22,9,23) 106.8991 estimate D2E/DX2 ! ! A40 A(3,10,24) 121.702 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -59.9048 estimate D2E/DX2 ! ! D2 D(11,1,2,5) 171.8348 estimate D2E/DX2 ! ! D3 D(11,1,2,13) 56.2941 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -174.2749 estimate D2E/DX2 ! ! D5 D(12,1,2,5) 57.4647 estimate D2E/DX2 ! ! D6 D(12,1,2,13) -58.076 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 66.8265 estimate D2E/DX2 ! ! D8 D(1,2,3,10) -113.796 estimate D2E/DX2 ! ! D9 D(5,2,3,4) -169.3267 estimate D2E/DX2 ! ! D10 D(5,2,3,10) 10.0508 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -48.4419 estimate D2E/DX2 ! ! D12 D(13,2,3,10) 130.9357 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -174.0963 estimate D2E/DX2 ! ! D14 D(1,2,5,14) -53.531 estimate D2E/DX2 ! ! D15 D(1,2,5,15) 62.632 estimate D2E/DX2 ! ! D16 D(3,2,5,6) 62.5587 estimate D2E/DX2 ! ! D17 D(3,2,5,14) -176.8761 estimate D2E/DX2 ! ! D18 D(3,2,5,15) -60.7131 estimate D2E/DX2 ! ! D19 D(13,2,5,6) -58.8428 estimate D2E/DX2 ! ! D20 D(13,2,5,14) 61.7225 estimate D2E/DX2 ! ! D21 D(13,2,5,15) 177.8855 estimate D2E/DX2 ! ! D22 D(2,3,10,24) -176.3766 estimate D2E/DX2 ! ! D23 D(4,3,10,24) 3.023 estimate D2E/DX2 ! ! D24 D(2,5,6,7) -174.1802 estimate D2E/DX2 ! ! D25 D(2,5,6,16) 63.2057 estimate D2E/DX2 ! ! D26 D(2,5,6,17) -53.4818 estimate D2E/DX2 ! ! D27 D(14,5,6,7) 64.579 estimate D2E/DX2 ! ! D28 D(14,5,6,16) -58.035 estimate D2E/DX2 ! ! D29 D(14,5,6,17) -174.7226 estimate D2E/DX2 ! ! D30 D(15,5,6,7) -51.3184 estimate D2E/DX2 ! ! D31 D(15,5,6,16) -173.9325 estimate D2E/DX2 ! ! D32 D(15,5,6,17) 69.3799 estimate D2E/DX2 ! ! D33 D(5,6,7,8) 174.978 estimate D2E/DX2 ! ! D34 D(5,6,7,18) 54.43 estimate D2E/DX2 ! ! D35 D(5,6,7,19) -63.1984 estimate D2E/DX2 ! ! D36 D(16,6,7,8) -62.6476 estimate D2E/DX2 ! ! D37 D(16,6,7,18) 176.8044 estimate D2E/DX2 ! ! D38 D(16,6,7,19) 59.176 estimate D2E/DX2 ! ! D39 D(17,6,7,8) 52.9171 estimate D2E/DX2 ! ! D40 D(17,6,7,18) -67.6309 estimate D2E/DX2 ! ! D41 D(17,6,7,19) 174.7407 estimate D2E/DX2 ! ! D42 D(6,7,8,9) 179.1529 estimate D2E/DX2 ! ! D43 D(6,7,8,20) -60.9709 estimate D2E/DX2 ! ! D44 D(6,7,8,21) 58.7811 estimate D2E/DX2 ! ! D45 D(18,7,8,9) -59.8648 estimate D2E/DX2 ! ! D46 D(18,7,8,20) 60.0113 estimate D2E/DX2 ! ! D47 D(18,7,8,21) 179.7633 estimate D2E/DX2 ! ! D48 D(19,7,8,9) 57.4916 estimate D2E/DX2 ! ! D49 D(19,7,8,20) 177.3678 estimate D2E/DX2 ! ! D50 D(19,7,8,21) -62.8802 estimate D2E/DX2 ! ! D51 D(7,8,9,22) 176.5224 estimate D2E/DX2 ! ! D52 D(7,8,9,23) 62.4092 estimate D2E/DX2 ! ! D53 D(20,8,9,22) 55.2637 estimate D2E/DX2 ! ! D54 D(20,8,9,23) -58.8496 estimate D2E/DX2 ! ! D55 D(21,8,9,22) -61.8403 estimate D2E/DX2 ! ! D56 D(21,8,9,23) -175.9536 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 129 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471001 0.000000 3 C 2.371902 1.455227 0.000000 4 O 2.885782 2.325506 1.221910 0.000000 5 C 2.469829 1.556856 2.566354 3.690966 0.000000 6 C 3.877113 2.612886 3.183940 4.256301 1.552443 7 C 5.078277 4.002641 4.584306 5.718784 2.608626 8 C 6.413672 5.179284 5.530979 6.562502 3.976595 9 N 7.564164 6.442967 6.852616 7.934650 5.094553 10 O 3.295947 2.361437 1.227842 2.083717 2.858723 11 H 1.022528 2.028301 2.550658 2.597720 3.347160 12 H 1.022583 2.027534 3.245822 3.783799 2.611510 13 H 2.070285 1.094115 2.075045 2.561653 2.150702 14 H 2.653439 2.174479 3.470240 4.486577 1.094658 15 H 2.726215 2.174913 2.836626 4.026036 1.094011 16 H 4.163619 2.871832 3.564460 4.445667 2.168212 17 H 4.191972 2.810988 2.841397 3.854200 2.178403 18 H 5.169320 4.240262 4.685888 5.881510 2.808029 19 H 5.237224 4.342994 5.199162 6.322457 2.874522 20 H 6.589442 5.279307 5.335965 6.308879 4.254985 21 H 6.639106 5.351512 5.776361 6.702180 4.296333 22 H 8.384633 7.182914 7.481154 8.501854 5.925036 23 H 7.597883 6.553172 6.877170 8.004544 5.166389 24 H 4.029901 3.169188 1.848754 2.263347 3.729255 6 7 8 9 10 6 C 0.000000 7 C 1.547904 0.000000 8 C 2.573521 1.545879 0.000000 9 N 3.866846 2.487360 1.464444 0.000000 10 O 3.166803 4.330854 5.144031 6.391667 0.000000 11 H 4.616436 5.935304 7.186955 8.409693 3.634321 12 H 4.038467 5.109322 6.502020 7.575514 4.160411 13 H 2.812822 4.283242 5.309318 6.636492 3.102045 14 H 2.154711 2.864683 4.303778 5.273279 3.919588 15 H 2.180778 2.795621 4.222458 5.168200 2.795011 16 H 1.093594 2.169929 2.830110 4.169702 3.805344 17 H 1.091376 2.142217 2.721414 4.093192 2.526714 18 H 2.169676 1.093852 2.158114 2.721160 4.231263 19 H 2.168908 1.093231 2.170797 2.718291 5.130985 20 H 2.831779 2.180961 1.092805 2.079771 4.763350 21 H 2.816365 2.182086 1.092053 2.083328 5.563893 22 H 4.580656 3.352595 2.013212 1.022086 6.971268 23 H 4.101371 2.670268 2.014365 1.022200 6.284218 24 H 3.891527 4.992865 5.638336 6.872884 0.880095 11 12 13 14 15 11 H 0.000000 12 H 1.639509 0.000000 13 H 2.301170 2.311830 0.000000 14 H 3.559245 2.354087 2.476637 0.000000 15 H 3.679539 2.990410 3.053388 1.756798 0.000000 16 H 4.770303 4.197531 2.634885 2.454792 3.070406 17 H 4.817103 4.586913 3.092967 3.058912 2.572734 18 H 6.084528 5.285970 4.764066 3.176125 2.551201 19 H 6.129966 5.051966 4.524356 2.698180 3.143583 20 H 7.302361 6.840051 5.479535 4.817026 4.408712 21 H 7.332593 6.660040 5.255382 4.518658 4.780686 22 H 9.185168 8.437754 7.314983 6.164702 6.042974 23 H 8.483022 7.670776 6.906862 5.421821 5.022724 24 H 4.231581 4.946315 3.819172 4.796166 3.624895 16 17 18 19 20 16 H 0.000000 17 H 1.755637 0.000000 18 H 3.067445 2.512831 0.000000 19 H 2.486721 3.045170 1.766836 0.000000 20 H 3.210814 2.535475 2.494823 3.076705 0.000000 21 H 2.634120 3.041295 3.068691 2.529977 1.771544 22 H 4.778554 4.654906 3.625091 3.657569 2.296340 23 H 4.635610 4.238957 2.472853 3.020256 2.320787 24 H 4.493120 3.097232 4.854408 5.866830 5.109538 21 22 23 24 21 H 0.000000 22 H 2.343686 0.000000 23 H 2.912073 1.642241 0.000000 24 H 6.063190 7.366560 6.731152 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.741356 1.553274 -0.308085 2 6 0 1.749467 0.634002 0.270655 3 6 0 2.187610 -0.730171 0.016202 4 8 0 3.197647 -1.164014 0.549747 5 6 0 0.330256 1.022481 -0.237995 6 6 0 -0.825997 0.217249 0.413741 7 6 0 -2.224522 0.497608 -0.187538 8 6 0 -3.320495 -0.415566 0.408027 9 7 0 -4.635017 -0.115491 -0.163448 10 8 0 1.579372 -1.503662 -0.718206 11 1 0 3.637690 1.364160 0.146209 12 1 0 2.472616 2.502635 -0.039443 13 1 0 1.761017 0.799221 1.352162 14 1 0 0.156250 2.083014 -0.029984 15 1 0 0.296606 0.904304 -1.325083 16 1 0 -0.844709 0.431898 1.485899 17 1 0 -0.636238 -0.852184 0.306944 18 1 0 -2.190226 0.337602 -1.269080 19 1 0 -2.487553 1.544310 -0.013229 20 1 0 -3.094390 -1.464378 0.200443 21 1 0 -3.379600 -0.284269 1.490546 22 1 0 -5.290165 -0.793000 0.232055 23 1 0 -4.574350 -0.310573 -1.165024 24 1 0 1.834615 -2.339440 -0.822570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8145309 0.4833166 0.4357966 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 550.6967990150 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) 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) The electronic state of the initial guess is 1-A. PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -496.972415453 A.U. after 13 cycles Convg = 0.8066D-08 -V/T = 2.0080 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20039 -19.10859 -14.31788 -14.30850 -10.30827 Alpha occ. eigenvalues -- -10.22490 -10.20404 -10.18841 -10.18396 -10.18129 Alpha occ. eigenvalues -- -1.16527 -1.00167 -0.89416 -0.87918 -0.79064 Alpha occ. eigenvalues -- -0.74902 -0.70601 -0.65353 -0.61260 -0.58458 Alpha occ. eigenvalues -- -0.51730 -0.49257 -0.48706 -0.47822 -0.46754 Alpha occ. eigenvalues -- -0.45069 -0.43688 -0.43280 -0.40883 -0.39751 Alpha occ. eigenvalues -- -0.38140 -0.36403 -0.35635 -0.33321 -0.32980 Alpha occ. eigenvalues -- -0.32370 -0.30232 -0.25583 -0.24005 -0.23060 Alpha virt. eigenvalues -- 0.01346 0.07770 0.07944 0.09337 0.10425 Alpha virt. eigenvalues -- 0.12088 0.13582 0.14815 0.15224 0.15943 Alpha virt. eigenvalues -- 0.18093 0.18935 0.19480 0.19761 0.20362 Alpha virt. eigenvalues -- 0.21371 0.21926 0.23467 0.25371 0.28271 Alpha virt. eigenvalues -- 0.29757 0.30588 0.35294 0.40709 0.49761 Alpha virt. eigenvalues -- 0.52120 0.53879 0.55487 0.56419 0.58094 Alpha virt. eigenvalues -- 0.60485 0.61804 0.63352 0.64164 0.66029 Alpha virt. eigenvalues -- 0.66667 0.69271 0.72361 0.72894 0.74260 Alpha virt. eigenvalues -- 0.74526 0.76186 0.78517 0.80513 0.82553 Alpha virt. eigenvalues -- 0.83249 0.83573 0.85443 0.86488 0.88871 Alpha virt. eigenvalues -- 0.89609 0.90525 0.91890 0.92840 0.93469 Alpha virt. eigenvalues -- 0.94280 0.94462 0.96065 0.96324 0.97354 Alpha virt. eigenvalues -- 0.97828 1.02009 1.03668 1.05012 1.06636 Alpha virt. eigenvalues -- 1.07914 1.10794 1.14572 1.18560 1.22643 Alpha virt. eigenvalues -- 1.30775 1.33086 1.36793 1.41468 1.42618 Alpha virt. eigenvalues -- 1.44713 1.47122 1.48895 1.57863 1.59579 Alpha virt. eigenvalues -- 1.64933 1.68414 1.70787 1.72231 1.74857 Alpha virt. eigenvalues -- 1.79078 1.80307 1.84224 1.85880 1.87633 Alpha virt. eigenvalues -- 1.90308 1.92065 1.93005 1.94039 1.94326 Alpha virt. eigenvalues -- 1.97527 1.97842 2.00923 2.04786 2.05322 Alpha virt. eigenvalues -- 2.08879 2.11344 2.13186 2.16977 2.19535 Alpha virt. eigenvalues -- 2.22594 2.25778 2.29275 2.32711 2.35285 Alpha virt. eigenvalues -- 2.39026 2.40558 2.42931 2.43499 2.47741 Alpha virt. eigenvalues -- 2.55211 2.55805 2.60904 2.62172 2.67400 Alpha virt. eigenvalues -- 2.67783 2.76872 2.81554 2.83262 2.88868 Alpha virt. eigenvalues -- 2.97318 3.06230 3.20629 3.78133 3.79332 Alpha virt. eigenvalues -- 3.94785 4.14391 4.22323 4.30070 4.32370 Alpha virt. eigenvalues -- 4.43262 4.53238 4.65282 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.722095 2 C -0.056800 3 C 0.568968 4 O -0.514457 5 C -0.262867 6 C -0.272922 7 C -0.252590 8 C -0.139490 9 N -0.709488 10 O -0.477579 11 H 0.313288 12 H 0.298343 13 H 0.151082 14 H 0.129113 15 H 0.154067 16 H 0.131296 17 H 0.139787 18 H 0.127009 19 H 0.147796 20 H 0.112211 21 H 0.140056 22 H 0.292507 23 H 0.288497 24 H 0.414266 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.110464 2 C 0.094282 3 C 0.568968 4 O -0.514457 5 C 0.020314 6 C -0.001839 7 C 0.022214 8 C 0.112777 9 N -0.128483 10 O -0.063313 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2529.4206 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5986 Y= -1.0590 Z= -0.1141 Tot= 1.9209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.137242174 RMS 0.018494564 Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00753 Eigenvalues --- 0.00839 0.01358 0.01977 0.03268 0.03278 Eigenvalues --- 0.03477 0.03969 0.04192 0.04267 0.04709 Eigenvalues --- 0.04715 0.04774 0.04851 0.05033 0.05148 Eigenvalues --- 0.05331 0.07065 0.08211 0.08538 0.08569 Eigenvalues --- 0.09307 0.12129 0.12369 0.12387 0.12703 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17792 0.18961 0.21954 0.21955 0.21964 Eigenvalues --- 0.21978 0.24999 0.25000 0.27076 0.27444 Eigenvalues --- 0.27830 0.28004 0.34280 0.34341 0.34353 Eigenvalues --- 0.34371 0.34401 0.34442 0.34490 0.34577 Eigenvalues --- 0.34654 0.35621 0.36414 0.37568 0.43929 Eigenvalues --- 0.43937 0.43989 0.44007 0.76932 0.91991 Eigenvalues --- 0.945421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=9.986D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.484D-01. Angle between NR and scaled steps= 56.32 degrees. Angle between quadratic step and forces= 28.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03464326 RMS(Int)= 0.00115195 Iteration 2 RMS(Cart)= 0.00175907 RMS(Int)= 0.00008882 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00008877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77979 0.00885 0.00000 0.01754 0.01754 2.79733 R2 1.93230 -0.00227 0.00000 -0.00387 -0.00387 1.92843 R3 1.93240 -0.00312 0.00000 -0.00530 -0.00530 1.92710 R4 2.74998 0.03774 0.00000 0.07201 0.07201 2.82199 R5 2.94203 -0.00968 0.00000 -0.02309 -0.02309 2.91894 R6 2.06758 0.00558 0.00000 0.01134 0.01134 2.07892 R7 2.30908 0.02501 0.00000 0.02286 0.02286 2.33194 R8 2.32029 0.13724 0.00000 0.12846 0.12846 2.44875 R9 2.93369 -0.00820 0.00000 -0.01939 -0.01939 2.91430 R10 2.06860 0.00224 0.00000 0.00457 0.00457 2.07317 R11 2.06738 0.00187 0.00000 0.00380 0.00380 2.07118 R12 2.92512 -0.00615 0.00000 -0.01442 -0.01442 2.91070 R13 2.06659 0.00365 0.00000 0.00741 0.00741 2.07400 R14 2.06240 0.00368 0.00000 0.00744 0.00744 2.06984 R15 2.92129 -0.00980 0.00000 -0.02287 -0.02287 2.89842 R16 2.06708 0.00365 0.00000 0.00742 0.00742 2.07450 R17 2.06591 0.00255 0.00000 0.00517 0.00517 2.07108 R18 2.76740 0.01146 0.00000 0.02236 0.02236 2.78976 R19 2.06510 0.00792 0.00000 0.01606 0.01606 2.08116 R20 2.06368 0.00310 0.00000 0.00627 0.00627 2.06995 R21 1.93146 -0.00222 0.00000 -0.00378 -0.00378 1.92768 R22 1.93168 -0.00167 0.00000 -0.00285 -0.00285 1.92883 R23 1.66314 0.11654 0.00000 0.12699 0.12699 1.79012 A1 1.87623 0.00120 0.00000 0.00437 0.00435 1.88058 A2 1.87509 0.00223 0.00000 0.00769 0.00768 1.88277 A3 1.86018 -0.00063 0.00000 -0.00095 -0.00099 1.85919 A4 1.89022 -0.00533 0.00000 -0.01912 -0.01908 1.87114 A5 1.90731 -0.00002 0.00000 0.00004 -0.00006 1.90725 A6 1.86232 0.00737 0.00000 0.03364 0.03355 1.89587 A7 2.03896 0.00267 0.00000 0.00393 0.00387 2.04284 A8 1.88727 -0.00378 0.00000 -0.01739 -0.01723 1.87004 A9 1.87014 -0.00023 0.00000 0.00256 0.00240 1.87254 A10 2.10060 -0.00830 0.00000 -0.02080 -0.02082 2.07978 A11 2.14836 -0.03708 0.00000 -0.09305 -0.09307 2.05529 A12 2.03418 0.04540 0.00000 0.11396 0.11394 2.14812 A13 1.99584 -0.00043 0.00000 -0.00118 -0.00117 1.99467 A14 1.90135 -0.00240 0.00000 -0.01041 -0.01041 1.89094 A15 1.90258 -0.00007 0.00000 -0.00060 -0.00061 1.90198 A16 1.88005 0.00195 0.00000 0.00725 0.00723 1.88728 A17 1.91582 0.00100 0.00000 0.00496 0.00496 1.92078 A18 1.86355 -0.00005 0.00000 -0.00004 -0.00008 1.86346 A19 1.99973 -0.00729 0.00000 -0.01996 -0.01994 1.97979 A20 1.89919 0.00281 0.00000 0.00707 0.00704 1.90623 A21 1.91525 0.00073 0.00000 0.00093 0.00101 1.91626 A22 1.90691 0.00109 0.00000 0.00127 0.00125 1.90816 A23 1.87189 0.00451 0.00000 0.01518 0.01518 1.88706 A24 1.86632 -0.00156 0.00000 -0.00361 -0.00365 1.86268 A25 1.96482 -0.00106 0.00000 -0.00240 -0.00239 1.96242 A26 1.90631 -0.00038 0.00000 -0.00112 -0.00112 1.90519 A27 1.90589 0.00298 0.00000 0.01121 0.01121 1.91710 A28 1.89309 0.00148 0.00000 0.00479 0.00479 1.89788 A29 1.91088 -0.00199 0.00000 -0.00816 -0.00815 1.90274 A30 1.88099 -0.00105 0.00000 -0.00453 -0.00453 1.87646 A31 1.94443 -0.00537 0.00000 -0.01344 -0.01341 1.93103 A32 1.92524 -0.00469 0.00000 -0.01800 -0.01794 1.90729 A33 1.92756 0.00081 0.00000 -0.00293 -0.00303 1.92454 A34 1.88415 0.01121 0.00000 0.04450 0.04450 1.92865 A35 1.88979 0.00026 0.00000 -0.00122 -0.00135 1.88843 A36 1.89113 -0.00185 0.00000 -0.00754 -0.00782 1.88331 A37 1.86350 0.00773 0.00000 0.02547 0.02531 1.88881 A38 1.86500 0.00629 0.00000 0.02080 0.02064 1.88565 A39 1.86574 -0.00498 0.00000 -0.01516 -0.01552 1.85022 A40 2.12410 -0.03503 0.00000 -0.11357 -0.11357 2.01053 D1 -1.04554 0.00185 0.00000 0.00646 0.00660 -1.03894 D2 2.99908 0.00224 0.00000 0.01494 0.01501 3.01409 D3 0.98252 -0.00139 0.00000 -0.00594 -0.00611 0.97640 D4 -3.04167 0.00091 0.00000 0.00167 0.00179 -3.03988 D5 1.00295 0.00130 0.00000 0.01016 0.01020 1.01315 D6 -1.01362 -0.00234 0.00000 -0.01073 -0.01092 -1.02454 D7 1.16634 0.00082 0.00000 0.00341 0.00358 1.16992 D8 -1.98611 0.00313 0.00000 0.01693 0.01686 -1.96925 D9 -2.95531 -0.00166 0.00000 -0.00952 -0.00937 -2.96468 D10 0.17542 0.00065 0.00000 0.00401 0.00391 0.17933 D11 -0.84547 -0.00310 0.00000 -0.01712 -0.01708 -0.86255 D12 2.28526 -0.00079 0.00000 -0.00360 -0.00379 2.28147 D13 -3.03855 -0.00391 0.00000 -0.01643 -0.01644 -3.05499 D14 -0.93429 -0.00343 0.00000 -0.01549 -0.01549 -0.94979 D15 1.09313 -0.00486 0.00000 -0.02162 -0.02162 1.07151 D16 1.09185 0.00130 0.00000 0.00637 0.00639 1.09825 D17 -3.08707 0.00177 0.00000 0.00731 0.00733 -3.07974 D18 -1.05964 0.00035 0.00000 0.00118 0.00121 -1.05843 D19 -1.02700 0.00461 0.00000 0.02445 0.02443 -1.00257 D20 1.07726 0.00509 0.00000 0.02539 0.02537 1.10263 D21 3.10469 0.00366 0.00000 0.01926 0.01924 3.12393 D22 -3.07835 -0.00263 0.00000 -0.01500 -0.01534 -3.09369 D23 0.05276 -0.00069 0.00000 -0.00268 -0.00234 0.05042 D24 -3.04002 -0.00202 0.00000 -0.01010 -0.01012 -3.05014 D25 1.10315 -0.00049 0.00000 -0.00321 -0.00321 1.09994 D26 -0.93343 -0.00065 0.00000 -0.00345 -0.00344 -0.93688 D27 1.12712 -0.00010 0.00000 -0.00130 -0.00131 1.12581 D28 -1.01290 0.00143 0.00000 0.00558 0.00560 -1.00730 D29 -3.04948 0.00128 0.00000 0.00535 0.00537 -3.04411 D30 -0.89568 -0.00165 0.00000 -0.00791 -0.00793 -0.90361 D31 -3.03570 -0.00012 0.00000 -0.00102 -0.00102 -3.03672 D32 1.21091 -0.00028 0.00000 -0.00126 -0.00125 1.20965 D33 3.05394 0.00090 0.00000 0.00481 0.00477 3.05871 D34 0.94998 -0.00001 0.00000 0.00109 0.00105 0.95104 D35 -1.10302 -0.00025 0.00000 0.00074 0.00070 -1.10232 D36 -1.09341 0.00027 0.00000 0.00096 0.00097 -1.09244 D37 3.08582 -0.00064 0.00000 -0.00275 -0.00275 3.08307 D38 1.03282 -0.00087 0.00000 -0.00310 -0.00311 1.02971 D39 0.92358 0.00141 0.00000 0.00550 0.00554 0.92912 D40 -1.18038 0.00050 0.00000 0.00178 0.00182 -1.17856 D41 3.04980 0.00027 0.00000 0.00143 0.00146 3.05127 D42 3.12681 -0.00276 0.00000 -0.01358 -0.01357 3.11324 D43 -1.06414 0.00471 0.00000 0.02161 0.02157 -1.04257 D44 1.02592 -0.00008 0.00000 -0.00118 -0.00116 1.02477 D45 -1.04484 -0.00291 0.00000 -0.01325 -0.01323 -1.05807 D46 1.04740 0.00456 0.00000 0.02195 0.02191 1.06931 D47 3.13746 -0.00023 0.00000 -0.00084 -0.00082 3.13664 D48 1.00342 -0.00444 0.00000 -0.02050 -0.02049 0.98293 D49 3.09565 0.00303 0.00000 0.01469 0.01465 3.11030 D50 -1.09747 -0.00176 0.00000 -0.00810 -0.00808 -1.10555 D51 3.08090 0.00073 0.00000 0.00702 0.00707 3.08797 D52 1.08925 -0.00011 0.00000 0.00279 0.00264 1.09188 D53 0.96453 0.00250 0.00000 0.00845 0.00866 0.97319 D54 -1.02712 0.00166 0.00000 0.00421 0.00422 -1.02290 D55 -1.07932 -0.00147 0.00000 -0.00589 -0.00585 -1.08517 D56 -3.07097 -0.00231 0.00000 -0.01012 -0.01028 -3.08125 Item Value Threshold Converged? Maximum Force 0.137242 0.002500 NO RMS Force 0.018495 0.001667 NO Maximum Displacement 0.154123 0.010000 NO RMS Displacement 0.034442 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.480282 0.000000 3 C 2.393589 1.493335 0.000000 4 O 2.895768 2.355581 1.234008 0.000000 5 C 2.467162 1.544638 2.591071 3.714253 0.000000 6 C 3.867596 2.593017 3.195453 4.277321 1.542184 7 C 5.043353 3.965685 4.584450 5.732265 2.576835 8 C 6.378302 5.142203 5.528708 6.582340 3.938559 9 N 7.518056 6.403079 6.856068 7.961478 5.051751 10 O 3.316298 2.389930 1.295821 2.224275 2.817571 11 H 1.020482 2.038047 2.561321 2.593512 3.343308 12 H 1.019777 2.039081 3.275226 3.794353 2.622027 13 H 2.107532 1.100117 2.099740 2.577572 2.146195 14 H 2.645991 2.157794 3.495339 4.502849 1.097075 15 H 2.711206 2.165211 2.854515 4.048100 1.096022 16 H 4.167805 2.859676 3.583218 4.468582 2.167295 17 H 4.183371 2.796393 2.842264 3.875074 2.173028 18 H 5.122194 4.200054 4.678832 5.891011 2.773527 19 H 5.205241 4.309384 5.208162 6.337581 2.850645 20 H 6.537813 5.225183 5.305830 6.306985 4.201683 21 H 6.609033 5.314827 5.776032 6.720957 4.259672 22 H 8.362460 7.168840 7.512076 8.562505 5.900838 23 H 7.565236 6.532947 6.901012 8.054079 5.141642 24 H 4.080836 3.236983 1.903057 2.379638 3.758519 6 7 8 9 10 6 C 0.000000 7 C 1.540275 0.000000 8 C 2.555067 1.533776 0.000000 9 N 3.853305 2.475507 1.476279 0.000000 10 O 3.110782 4.241190 5.059220 6.304883 0.000000 11 H 4.608121 5.903635 7.158028 8.371543 3.679192 12 H 4.045331 5.086944 6.478470 7.535073 4.176232 13 H 2.787388 4.245900 5.267283 6.594137 3.139237 14 H 2.152914 2.836657 4.266851 5.222752 3.885296 15 H 2.176857 2.767696 4.186072 5.125015 2.723138 16 H 1.097513 2.167044 2.815258 4.157998 3.782179 17 H 1.095313 2.149788 2.722091 4.105747 2.465271 18 H 2.165049 1.097778 2.153950 2.715356 4.118102 19 H 2.172453 1.095969 2.156201 2.684929 5.053453 20 H 2.791499 2.163516 1.101304 2.128665 4.654179 21 H 2.796246 2.171699 1.095371 2.095075 5.498562 22 H 4.586129 3.351544 2.040032 1.020086 6.916538 23 H 4.108521 2.676030 2.038252 1.020694 6.209791 24 H 3.907789 4.982637 5.624972 6.862000 0.947292 11 12 13 14 15 11 H 0.000000 12 H 1.635018 0.000000 13 H 2.342624 2.361568 0.000000 14 H 3.551316 2.359575 2.472831 0.000000 15 H 3.662322 2.983963 3.052622 1.760298 0.000000 16 H 4.777008 4.220268 2.610409 2.458925 3.074306 17 H 4.808178 4.594169 3.066891 3.061181 2.571253 18 H 6.039505 5.248947 4.728042 3.145866 2.512568 19 H 6.101465 5.031017 4.493650 2.671771 3.123076 20 H 7.255170 6.802217 5.416996 4.770589 4.358526 21 H 7.310059 6.643026 5.209985 4.481633 4.748494 22 H 9.174574 8.418922 7.297855 6.129043 6.015132 23 H 8.457925 7.639672 6.885045 5.385781 4.995528 24 H 4.289903 5.000528 3.887345 4.829650 3.630098 16 17 18 19 20 16 H 0.000000 17 H 1.759568 0.000000 18 H 3.068719 2.521266 0.000000 19 H 2.492717 3.059366 1.769286 0.000000 20 H 3.174682 2.504590 2.487026 3.064384 0.000000 21 H 2.611490 3.039210 3.067145 2.515693 1.776086 22 H 4.786853 4.690427 3.625630 3.630302 2.373787 23 H 4.643336 4.275098 2.483241 2.997771 2.388970 24 H 4.530188 3.101608 4.822944 5.868858 5.063103 21 22 23 24 21 H 0.000000 22 H 2.376693 0.000000 23 H 2.932030 1.629946 0.000000 24 H 6.065061 7.384068 6.733225 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.718434 1.560385 -0.336119 2 6 0 1.731178 0.644093 0.277861 3 6 0 2.207581 -0.749274 0.029634 4 8 0 3.243386 -1.137078 0.576894 5 6 0 0.317248 1.003774 -0.229426 6 6 0 -0.818235 0.196176 0.431478 7 6 0 -2.204775 0.477690 -0.177376 8 6 0 -3.297806 -0.420140 0.415629 9 7 0 -4.614011 -0.091168 -0.166420 10 8 0 1.503514 -1.495886 -0.761575 11 1 0 3.621931 1.384820 0.104622 12 1 0 2.455826 2.514363 -0.089324 13 1 0 1.737202 0.799719 1.366897 14 1 0 0.139588 2.068017 -0.030937 15 1 0 0.285637 0.875455 -1.317451 16 1 0 -0.841437 0.418282 1.506032 17 1 0 -0.615335 -0.875895 0.335535 18 1 0 -2.162385 0.312351 -1.261804 19 1 0 -2.476728 1.526750 -0.014087 20 1 0 -3.044732 -1.474982 0.225543 21 1 0 -3.358258 -0.278467 1.500116 22 1 0 -5.302240 -0.741242 0.213475 23 1 0 -4.572313 -0.279321 -1.168755 24 1 0 1.815938 -2.384582 -0.861438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8000829 0.4856649 0.4390134 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 548.2286076918 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.005166191 A.U. after 12 cycles Convg = 0.4376D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.039587893 RMS 0.005750096 Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.84D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00753 Eigenvalues --- 0.00839 0.01358 0.02053 0.03280 0.03360 Eigenvalues --- 0.03479 0.03968 0.04276 0.04332 0.04719 Eigenvalues --- 0.04725 0.04767 0.04782 0.04807 0.05117 Eigenvalues --- 0.05429 0.07060 0.08201 0.08392 0.08528 Eigenvalues --- 0.09153 0.12120 0.12260 0.12363 0.12634 Eigenvalues --- 0.15345 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.17620 0.18825 0.21896 0.21940 0.21943 Eigenvalues --- 0.21973 0.24575 0.26999 0.27384 0.27770 Eigenvalues --- 0.27913 0.29051 0.34275 0.34334 0.34356 Eigenvalues --- 0.34371 0.34398 0.34441 0.34493 0.34579 Eigenvalues --- 0.34666 0.35691 0.36504 0.36987 0.43931 Eigenvalues --- 0.43937 0.43989 0.44008 0.70043 0.84967 Eigenvalues --- 1.010131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.37878 -0.37878 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.10252579 RMS(Int)= 0.00270245 Iteration 2 RMS(Cart)= 0.00555795 RMS(Int)= 0.00006202 Iteration 3 RMS(Cart)= 0.00001341 RMS(Int)= 0.00006157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79733 0.00095 0.00245 -0.00142 0.00103 2.79836 R2 1.92843 -0.00068 -0.00054 -0.00022 -0.00076 1.92767 R3 1.92710 -0.00067 -0.00074 0.00000 -0.00074 1.92636 R4 2.82199 0.01637 0.01008 0.01101 0.02109 2.84309 R5 2.91894 -0.00425 -0.00323 -0.00392 -0.00715 2.91179 R6 2.07892 0.00213 0.00159 0.00134 0.00293 2.08185 R7 2.33194 -0.02000 0.00320 -0.01357 -0.01037 2.32157 R8 2.44875 0.03959 0.01798 0.00616 0.02414 2.47289 R9 2.91430 -0.00281 -0.00271 -0.00181 -0.00452 2.90979 R10 2.07317 0.00105 0.00064 0.00083 0.00147 2.07464 R11 2.07118 0.00036 0.00053 -0.00008 0.00045 2.07163 R12 2.91070 -0.00224 -0.00202 -0.00158 -0.00359 2.90710 R13 2.07400 0.00140 0.00104 0.00088 0.00192 2.07592 R14 2.06984 0.00065 0.00104 -0.00024 0.00080 2.07065 R15 2.89842 -0.00269 -0.00320 -0.00090 -0.00410 2.89431 R16 2.07450 0.00129 0.00104 0.00072 0.00176 2.07626 R17 2.07108 0.00091 0.00072 0.00052 0.00124 2.07232 R18 2.78976 0.00007 0.00313 -0.00342 -0.00029 2.78947 R19 2.08116 0.00259 0.00225 0.00125 0.00350 2.08466 R20 2.06995 0.00087 0.00088 0.00028 0.00116 2.07111 R21 1.92768 -0.00050 -0.00053 -0.00002 -0.00055 1.92713 R22 1.92883 -0.00047 -0.00040 -0.00013 -0.00052 1.92831 R23 1.79012 0.02617 0.01777 0.00119 0.01897 1.80909 A1 1.88058 0.00080 0.00061 0.00237 0.00297 1.88355 A2 1.88277 0.00077 0.00108 0.00151 0.00258 1.88534 A3 1.85919 -0.00016 -0.00014 0.00162 0.00147 1.86066 A4 1.87114 -0.00472 -0.00267 -0.01560 -0.01823 1.85291 A5 1.90725 0.00046 -0.00001 0.00126 0.00108 1.90833 A6 1.89587 0.00478 0.00470 0.02373 0.02826 1.92412 A7 2.04284 0.00256 0.00054 -0.00066 -0.00017 2.04266 A8 1.87004 -0.00270 -0.00241 -0.01449 -0.01672 1.85332 A9 1.87254 -0.00001 0.00034 0.00814 0.00826 1.88080 A10 2.07978 0.00923 -0.00291 0.02261 0.01953 2.09931 A11 2.05529 -0.00945 -0.01303 -0.00222 -0.01541 2.03988 A12 2.14812 0.00021 0.01595 -0.02046 -0.00467 2.14345 A13 1.99467 0.00179 -0.00016 0.00510 0.00491 1.99958 A14 1.89094 -0.00219 -0.00146 -0.00997 -0.01142 1.87952 A15 1.90198 -0.00057 -0.00008 0.00181 0.00167 1.90364 A16 1.88728 0.00036 0.00101 -0.00188 -0.00086 1.88642 A17 1.92078 0.00031 0.00069 0.00612 0.00678 1.92756 A18 1.86346 0.00017 -0.00001 -0.00196 -0.00199 1.86148 A19 1.97979 -0.00290 -0.00279 -0.00290 -0.00570 1.97409 A20 1.90623 0.00109 0.00099 -0.00142 -0.00047 1.90576 A21 1.91626 0.00022 0.00014 0.00159 0.00175 1.91801 A22 1.90816 0.00015 0.00017 -0.00315 -0.00299 1.90517 A23 1.88706 0.00221 0.00212 0.00662 0.00875 1.89581 A24 1.86268 -0.00066 -0.00051 -0.00057 -0.00108 1.86160 A25 1.96242 0.00083 -0.00033 0.00397 0.00363 1.96605 A26 1.90519 -0.00055 -0.00016 -0.00039 -0.00055 1.90463 A27 1.91710 0.00116 0.00157 0.00323 0.00480 1.92190 A28 1.89788 0.00047 0.00067 0.00148 0.00215 1.90003 A29 1.90274 -0.00133 -0.00114 -0.00278 -0.00393 1.89881 A30 1.87646 -0.00064 -0.00063 -0.00598 -0.00662 1.86984 A31 1.93103 -0.00148 -0.00188 0.00106 -0.00089 1.93014 A32 1.90729 -0.00188 -0.00251 0.00102 -0.00160 1.90569 A33 1.92454 0.00008 -0.00042 -0.00635 -0.00684 1.91770 A34 1.92865 0.00532 0.00623 0.01867 0.02489 1.95354 A35 1.88843 -0.00077 -0.00019 -0.00755 -0.00777 1.88067 A36 1.88331 -0.00121 -0.00110 -0.00712 -0.00824 1.87506 A37 1.88881 0.00327 0.00354 0.00524 0.00875 1.89756 A38 1.88565 0.00188 0.00289 0.00186 0.00472 1.89036 A39 1.85022 -0.00180 -0.00217 -0.00068 -0.00293 1.84729 A40 2.01053 -0.02247 -0.01590 -0.04542 -0.06132 1.94921 D1 -1.03894 0.00177 0.00092 0.01518 0.01623 -1.02271 D2 3.01409 0.00148 0.00210 0.02581 0.02798 3.04207 D3 0.97640 -0.00144 -0.00086 0.00206 0.00101 0.97742 D4 -3.03988 0.00116 0.00025 0.01135 0.01172 -3.02816 D5 1.01315 0.00088 0.00143 0.02198 0.02347 1.03662 D6 -1.02454 -0.00205 -0.00153 -0.00177 -0.00350 -1.02803 D7 1.16992 0.00026 0.00050 -0.00278 -0.00228 1.16764 D8 -1.96925 0.00206 0.00236 0.02750 0.02994 -1.93931 D9 -2.96468 -0.00116 -0.00131 -0.01423 -0.01555 -2.98023 D10 0.17933 0.00064 0.00055 0.01605 0.01667 0.19600 D11 -0.86255 -0.00158 -0.00239 -0.01528 -0.01779 -0.88033 D12 2.28147 0.00022 -0.00053 0.01500 0.01443 2.29590 D13 -3.05499 -0.00225 -0.00230 0.10893 0.10662 -2.94837 D14 -0.94979 -0.00220 -0.00217 0.10267 0.10048 -0.84931 D15 1.07151 -0.00349 -0.00303 0.09590 0.09286 1.16438 D16 1.09825 0.00182 0.00089 0.12928 0.13020 1.22844 D17 -3.07974 0.00187 0.00103 0.12302 0.12406 -2.95568 D18 -1.05843 0.00058 0.00017 0.11625 0.11644 -0.94199 D19 -1.00257 0.00366 0.00342 0.14228 0.14570 -0.85687 D20 1.10263 0.00371 0.00355 0.13602 0.13957 1.24220 D21 3.12393 0.00242 0.00269 0.12926 0.13195 -3.02730 D22 -3.09369 -0.00258 -0.00215 -0.03143 -0.03346 -3.12715 D23 0.05042 -0.00072 -0.00033 0.00006 -0.00039 0.05003 D24 -3.05014 -0.00169 -0.00142 -0.06063 -0.06206 -3.11220 D25 1.09994 -0.00070 -0.00045 -0.05355 -0.05402 1.04592 D26 -0.93688 -0.00066 -0.00048 -0.05295 -0.05345 -0.99032 D27 1.12581 -0.00033 -0.00018 -0.04988 -0.05006 1.07575 D28 -1.00730 0.00067 0.00078 -0.04280 -0.04202 -1.04932 D29 -3.04411 0.00071 0.00075 -0.04220 -0.04145 -3.08556 D30 -0.90361 -0.00090 -0.00111 -0.04980 -0.05090 -0.95451 D31 -3.03672 0.00009 -0.00014 -0.04272 -0.04285 -3.07957 D32 1.20965 0.00013 -0.00018 -0.04212 -0.04228 1.16737 D33 3.05871 0.00069 0.00067 0.03469 0.03534 3.09405 D34 0.95104 -0.00006 0.00015 0.03050 0.03064 0.98167 D35 -1.10232 0.00037 0.00010 0.03611 0.03620 -1.06613 D36 -1.09244 0.00021 0.00014 0.02856 0.02870 -1.06374 D37 3.08307 -0.00054 -0.00038 0.02437 0.02399 3.10706 D38 1.02971 -0.00011 -0.00043 0.02998 0.02956 1.05927 D39 0.92912 0.00072 0.00078 0.02984 0.03061 0.95973 D40 -1.17856 -0.00003 0.00025 0.02565 0.02591 -1.15265 D41 3.05127 0.00040 0.00020 0.03126 0.03147 3.08274 D42 3.11324 -0.00178 -0.00190 -0.00963 -0.01152 3.10172 D43 -1.04257 0.00266 0.00302 0.01505 0.01804 -1.02453 D44 1.02477 0.00008 -0.00016 0.00318 0.00302 1.02779 D45 -1.05807 -0.00162 -0.00185 -0.00655 -0.00838 -1.06645 D46 1.06931 0.00282 0.00307 0.01813 0.02117 1.09048 D47 3.13664 0.00024 -0.00011 0.00626 0.00615 -3.14039 D48 0.98293 -0.00286 -0.00287 -0.01441 -0.01726 0.96567 D49 3.11030 0.00158 0.00205 0.01027 0.01230 3.12260 D50 -1.10555 -0.00100 -0.00113 -0.00160 -0.00272 -1.10827 D51 3.08797 0.00090 0.00099 0.01651 0.01755 3.10552 D52 1.09188 0.00039 0.00037 0.01369 0.01407 1.10595 D53 0.97319 0.00071 0.00121 0.00208 0.00326 0.97645 D54 -1.02290 0.00020 0.00059 -0.00074 -0.00022 -1.02312 D55 -1.08517 -0.00039 -0.00082 0.00455 0.00377 -1.08139 D56 -3.08125 -0.00090 -0.00144 0.00174 0.00029 -3.08096 Item Value Threshold Converged? Maximum Force 0.039588 0.002500 NO RMS Force 0.005750 0.001667 NO Maximum Displacement 0.506960 0.010000 NO RMS Displacement 0.103268 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.480827 0.000000 3 C 2.386797 1.504497 0.000000 4 O 2.897738 2.374193 1.228522 0.000000 5 C 2.465426 1.540855 2.597156 3.722976 0.000000 6 C 3.858847 2.591924 3.271797 4.342092 1.539792 7 C 5.027656 3.959982 4.658408 5.796261 2.568420 8 C 6.368001 5.145481 5.650007 6.694144 3.933077 9 N 7.498786 6.400118 6.967464 8.065109 5.041232 10 O 3.297436 2.399161 1.308598 2.227990 2.814900 11 H 1.020077 2.040330 2.543268 2.586460 3.343214 12 H 1.019386 2.041092 3.273792 3.798631 2.634061 13 H 2.129672 1.101665 2.097928 2.593331 2.150251 14 H 2.590009 2.146509 3.491382 4.509653 1.097852 15 H 2.755110 2.163296 2.812013 4.010717 1.096261 16 H 4.112234 2.835939 3.655745 4.533525 2.165603 17 H 4.221164 2.821516 2.960574 3.975487 2.172519 18 H 5.157103 4.217784 4.748413 5.950971 2.777226 19 H 5.134863 4.276265 5.247612 6.371348 2.829375 20 H 6.569176 5.247246 5.452914 6.442243 4.203680 21 H 6.554556 5.295692 5.893834 6.832258 4.241721 22 H 8.354133 7.177753 7.653875 8.698560 5.897979 23 H 7.593467 6.557965 7.023658 8.168520 5.150831 24 H 4.039187 3.235216 1.885354 2.332849 3.767770 6 7 8 9 10 6 C 0.000000 7 C 1.538373 0.000000 8 C 2.554775 1.531605 0.000000 9 N 3.851173 2.472822 1.476126 0.000000 10 O 3.246021 4.375657 5.282547 6.509685 0.000000 11 H 4.601345 5.889925 7.150326 8.354848 3.653654 12 H 4.013307 5.043336 6.418457 7.465256 4.166603 13 H 2.733789 4.194015 5.195159 6.523748 3.145663 14 H 2.150747 2.803559 4.232029 5.171891 3.864258 15 H 2.179860 2.785611 4.207707 5.149816 2.624972 16 H 1.098528 2.163923 2.800626 4.142963 3.929358 17 H 1.095739 2.154943 2.744547 4.126152 2.673319 18 H 2.163661 1.098710 2.154327 2.718535 4.218890 19 H 2.174771 1.096627 2.151883 2.671003 5.140412 20 H 2.783364 2.161808 1.103155 2.147604 4.921402 21 H 2.792606 2.165275 1.095986 2.089687 5.733710 22 H 4.590794 3.352848 2.045801 1.019795 7.169725 23 H 4.117508 2.683749 2.041226 1.020416 6.408040 24 H 4.076404 5.171617 5.932702 7.158185 0.957328 11 12 13 14 15 11 H 0.000000 12 H 1.635275 0.000000 13 H 2.371278 2.390426 0.000000 14 H 3.516457 2.319409 2.524438 0.000000 15 H 3.690478 3.066297 3.054474 1.759813 0.000000 16 H 4.725431 4.128996 2.531621 2.472239 3.078074 17 H 4.845460 4.603525 3.008807 3.062015 2.560306 18 H 6.072039 5.270683 4.700926 3.121414 2.543394 19 H 6.037616 4.933082 4.445696 2.619935 3.130179 20 H 7.286595 6.782565 5.339376 4.746856 4.386662 21 H 7.259666 6.526421 5.114659 4.436920 4.756919 22 H 9.169561 8.349075 7.225720 6.082817 6.048150 23 H 8.487446 7.627154 6.842517 5.353187 5.040424 24 H 4.227649 4.971277 3.879367 4.819029 3.547688 16 17 18 19 20 16 H 0.000000 17 H 1.760019 0.000000 18 H 3.067580 2.516976 0.000000 19 H 2.504282 3.066844 1.766265 0.000000 20 H 3.141989 2.517866 2.495053 3.062230 0.000000 21 H 2.590391 3.067187 3.064587 2.506307 1.772733 22 H 4.772378 4.725143 3.634644 3.616520 2.404448 23 H 4.639857 4.299795 2.497573 2.993028 2.414868 24 H 4.713946 3.349359 4.974245 6.005295 5.428264 21 22 23 24 21 H 0.000000 22 H 2.375730 0.000000 23 H 2.930418 1.627690 0.000000 24 H 6.388635 7.744213 7.018826 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.646422 1.616082 -0.302899 2 6 0 1.687895 0.649549 0.280103 3 6 0 2.281283 -0.714935 0.057425 4 8 0 3.314621 -1.042907 0.635276 5 6 0 0.285167 0.906993 -0.303258 6 6 0 -0.853000 0.154674 0.410570 7 6 0 -2.232141 0.403346 -0.224034 8 6 0 -3.346190 -0.401337 0.452126 9 7 0 -4.654667 -0.088040 -0.155066 10 8 0 1.668843 -1.494088 -0.797131 11 1 0 3.543434 1.490363 0.166272 12 1 0 2.326189 2.555979 -0.072266 13 1 0 1.627653 0.783810 1.371895 14 1 0 0.083770 1.983377 -0.225055 15 1 0 0.292092 0.665519 -1.372571 16 1 0 -0.881359 0.459488 1.465581 17 1 0 -0.652070 -0.922433 0.400035 18 1 0 -2.193189 0.131609 -1.287898 19 1 0 -2.484669 1.469226 -0.171873 20 1 0 -3.108181 -1.476483 0.386056 21 1 0 -3.400501 -0.141803 1.515553 22 1 0 -5.368834 -0.662920 0.291545 23 1 0 -4.632766 -0.380418 -1.132453 24 1 0 2.100354 -2.345381 -0.871808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8376764 0.4727827 0.4314931 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 546.1454911392 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.009938094 A.U. after 12 cycles Convg = 0.9669D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.029804652 RMS 0.004051195 Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.34D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00225 0.00230 0.00230 0.00334 0.00749 Eigenvalues --- 0.00838 0.01367 0.02187 0.03305 0.03421 Eigenvalues --- 0.03445 0.03910 0.04332 0.04360 0.04649 Eigenvalues --- 0.04720 0.04732 0.04737 0.04748 0.04804 Eigenvalues --- 0.05455 0.07087 0.08252 0.08328 0.08594 Eigenvalues --- 0.09118 0.12113 0.12181 0.12324 0.12665 Eigenvalues --- 0.13572 0.16000 0.16000 0.16012 0.16023 Eigenvalues --- 0.18567 0.18784 0.21774 0.21922 0.21940 Eigenvalues --- 0.22835 0.23585 0.26914 0.27367 0.27797 Eigenvalues --- 0.27979 0.29015 0.34160 0.34293 0.34359 Eigenvalues --- 0.34370 0.34398 0.34440 0.34469 0.34571 Eigenvalues --- 0.34665 0.35654 0.36007 0.37259 0.43932 Eigenvalues --- 0.43937 0.43992 0.44008 0.62532 0.83718 Eigenvalues --- 1.014651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.57901 -0.27712 -0.30190 Cosine: 0.948 > 0.840 Length: 0.788 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.08290790 RMS(Int)= 0.00314914 Iteration 2 RMS(Cart)= 0.00750946 RMS(Int)= 0.00041508 Iteration 3 RMS(Cart)= 0.00002518 RMS(Int)= 0.00041491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041491 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79836 -0.00056 0.00589 -0.00813 -0.00224 2.79612 R2 1.92767 -0.00037 -0.00161 -0.00002 -0.00163 1.92603 R3 1.92636 -0.00032 -0.00203 0.00058 -0.00145 1.92491 R4 2.84309 0.01017 0.03395 0.01537 0.04933 2.89242 R5 2.91179 -0.00370 -0.01111 -0.01134 -0.02245 2.88934 R6 2.08185 0.00159 0.00512 0.00289 0.00801 2.08986 R7 2.32157 -0.01525 0.00090 -0.02884 -0.02794 2.29363 R8 2.47289 0.02980 0.05276 0.01342 0.06618 2.53907 R9 2.90979 -0.00284 -0.00847 -0.00805 -0.01652 2.89326 R10 2.07464 0.00078 0.00223 0.00174 0.00397 2.07861 R11 2.07163 -0.00022 0.00141 -0.00226 -0.00085 2.07078 R12 2.90710 -0.00171 -0.00643 -0.00365 -0.01008 2.89702 R13 2.07592 0.00081 0.00335 0.00089 0.00424 2.08016 R14 2.07065 0.00152 0.00271 0.00401 0.00673 2.07737 R15 2.89431 -0.00133 -0.00928 0.00147 -0.00781 2.88650 R16 2.07626 0.00091 0.00326 0.00132 0.00458 2.08084 R17 2.07232 0.00049 0.00228 0.00030 0.00258 2.07490 R18 2.78947 -0.00143 0.00659 -0.01306 -0.00648 2.78300 R19 2.08466 0.00152 0.00687 0.00096 0.00784 2.09250 R20 2.07111 0.00078 0.00257 0.00120 0.00377 2.07488 R21 1.92713 -0.00030 -0.00146 0.00017 -0.00129 1.92585 R22 1.92831 -0.00015 -0.00116 0.00042 -0.00075 1.92756 R23 1.80909 0.01674 0.04932 -0.00270 0.04662 1.85571 A1 1.88355 0.00076 0.00304 0.00708 0.01004 1.89359 A2 1.88534 0.00086 0.00381 0.00650 0.01024 1.89558 A3 1.86066 -0.00026 0.00055 0.00321 0.00360 1.86425 A4 1.85291 -0.00164 -0.01631 -0.01657 -0.03261 1.82030 A5 1.90833 0.00145 0.00061 0.01267 0.01137 1.91970 A6 1.92412 0.00220 0.02649 0.03951 0.06458 1.98870 A7 2.04266 -0.00147 0.00107 -0.03017 -0.02932 2.01334 A8 1.85332 -0.00119 -0.01488 -0.02487 -0.03859 1.81472 A9 1.88080 0.00080 0.00551 0.02263 0.02585 1.90665 A10 2.09931 0.00657 0.00502 0.04568 0.05034 2.14965 A11 2.03988 -0.00777 -0.03702 -0.00943 -0.04681 1.99307 A12 2.14345 0.00120 0.03169 -0.03432 -0.00298 2.14047 A13 1.99958 -0.00182 0.00249 -0.01269 -0.01021 1.98937 A14 1.87952 -0.00035 -0.00976 0.00311 -0.00659 1.87294 A15 1.90364 0.00074 0.00078 -0.00035 0.00036 1.90400 A16 1.88642 0.00164 0.00168 0.01938 0.02105 1.90748 A17 1.92756 0.00030 0.00542 -0.00623 -0.00088 1.92667 A18 1.86148 -0.00045 -0.00118 -0.00209 -0.00335 1.85813 A19 1.97409 -0.00164 -0.00932 -0.00224 -0.01155 1.96253 A20 1.90576 0.00064 0.00185 -0.00033 0.00145 1.90721 A21 1.91801 -0.00023 0.00132 -0.00572 -0.00429 1.91372 A22 1.90517 0.00025 -0.00135 0.00124 -0.00018 1.90499 A23 1.89581 0.00149 0.00965 0.00981 0.01946 1.91527 A24 1.86160 -0.00044 -0.00172 -0.00275 -0.00452 1.85709 A25 1.96605 0.00082 0.00138 0.00938 0.01071 1.97676 A26 1.90463 -0.00033 -0.00066 0.00121 0.00047 1.90510 A27 1.92190 0.00043 0.00616 0.00011 0.00631 1.92821 A28 1.90003 0.00021 0.00269 0.00369 0.00631 1.90634 A29 1.89881 -0.00080 -0.00474 -0.00426 -0.00904 1.88977 A30 1.86984 -0.00038 -0.00520 -0.01114 -0.01632 1.85352 A31 1.93014 -0.00103 -0.00456 0.00186 -0.00305 1.92709 A32 1.90569 -0.00093 -0.00634 0.00399 -0.00293 1.90276 A33 1.91770 -0.00003 -0.00487 -0.00917 -0.01435 1.90335 A34 1.95354 0.00301 0.02785 0.02239 0.05021 2.00375 A35 1.88067 -0.00020 -0.00491 -0.00764 -0.01267 1.86800 A36 1.87506 -0.00083 -0.00713 -0.01250 -0.01976 1.85530 A37 1.89756 0.00191 0.01271 0.00690 0.01940 1.91696 A38 1.89036 0.00150 0.00896 0.00563 0.01439 1.90476 A39 1.84729 -0.00115 -0.00638 0.00078 -0.00604 1.84125 A40 1.94921 -0.01417 -0.06979 -0.07317 -0.14296 1.80625 D1 -1.02271 0.00026 0.01139 0.03149 0.04345 -0.97926 D2 3.04207 0.00223 0.02073 0.07163 0.09310 3.13517 D3 0.97742 -0.00095 -0.00126 0.01268 0.01025 0.98767 D4 -3.02816 -0.00026 0.00733 0.02085 0.02865 -2.99951 D5 1.03662 0.00171 0.01667 0.06099 0.07831 1.11493 D6 -1.02803 -0.00147 -0.00532 0.00204 -0.00455 -1.03258 D7 1.16764 0.00040 -0.00024 0.01490 0.01483 1.18247 D8 -1.93931 0.00005 0.02243 -0.04487 -0.02278 -1.96209 D9 -2.98023 0.00003 -0.01183 -0.00171 -0.01316 -2.99339 D10 0.19600 -0.00033 0.01083 -0.06148 -0.05077 0.14523 D11 -0.88033 -0.00077 -0.01545 -0.01059 -0.02584 -0.90617 D12 2.29590 -0.00112 0.00721 -0.07036 -0.06345 2.23245 D13 -2.94837 -0.00248 0.05677 -0.20507 -0.14849 -3.09686 D14 -0.84931 -0.00180 0.05350 -0.18630 -0.13297 -0.98228 D15 1.16438 -0.00213 0.04724 -0.18728 -0.14022 1.02416 D16 1.22844 -0.00042 0.07731 -0.17175 -0.09447 1.13398 D17 -2.95568 0.00026 0.07405 -0.15298 -0.07895 -3.03463 D18 -0.94199 -0.00007 0.06779 -0.15397 -0.08620 -1.02819 D19 -0.85687 0.00147 0.09174 -0.13697 -0.04504 -0.90191 D20 1.24220 0.00215 0.08847 -0.11820 -0.02952 1.21267 D21 -3.02730 0.00182 0.08221 -0.11918 -0.03677 -3.06407 D22 -3.12715 -0.00107 -0.02401 -0.00476 -0.02954 3.12650 D23 0.05003 -0.00154 -0.00093 -0.06791 -0.06808 -0.01805 D24 -3.11220 -0.00056 -0.03899 -0.05354 -0.09258 3.07840 D25 1.04592 -0.00023 -0.03225 -0.05338 -0.08566 0.96026 D26 -0.99032 0.00005 -0.03199 -0.04661 -0.07862 -1.06894 D27 1.07575 -0.00013 -0.02938 -0.06326 -0.09261 0.98313 D28 -1.04932 0.00020 -0.02264 -0.06309 -0.08569 -1.13501 D29 -3.08556 0.00048 -0.02238 -0.05632 -0.07865 3.11898 D30 -0.95451 -0.00071 -0.03187 -0.06852 -0.10039 -1.05490 D31 -3.07957 -0.00038 -0.02512 -0.06835 -0.09347 3.11014 D32 1.16737 -0.00009 -0.02486 -0.06158 -0.08643 1.08094 D33 3.09405 0.00029 0.02190 0.05541 0.07724 -3.11189 D34 0.98167 -0.00028 0.01806 0.04375 0.06174 1.04341 D35 -1.06613 0.00013 0.02117 0.05647 0.07761 -0.98851 D36 -1.06374 0.00018 0.01691 0.05437 0.07127 -0.99247 D37 3.10706 -0.00039 0.01306 0.04271 0.05576 -3.12036 D38 1.05927 0.00002 0.01618 0.05543 0.07164 1.13090 D39 0.95973 0.00061 0.01940 0.05717 0.07660 1.03633 D40 -1.15265 0.00005 0.01555 0.04551 0.06110 -1.09155 D41 3.08274 0.00045 0.01866 0.05823 0.07697 -3.12348 D42 3.10172 -0.00101 -0.01076 -0.00604 -0.01674 3.08498 D43 -1.02453 0.00146 0.01696 0.02613 0.04291 -0.98162 D44 1.02779 -0.00011 0.00140 0.00799 0.00939 1.03717 D45 -1.06645 -0.00076 -0.00885 0.00417 -0.00456 -1.07101 D46 1.09048 0.00171 0.01888 0.03633 0.05509 1.14557 D47 -3.14039 0.00014 0.00332 0.01820 0.02157 -3.11882 D48 0.96567 -0.00154 -0.01618 -0.00942 -0.02547 0.94020 D49 3.12260 0.00093 0.01154 0.02275 0.03418 -3.12641 D50 -1.10827 -0.00064 -0.00402 0.00462 0.00066 -1.10761 D51 3.10552 0.00066 0.01230 0.03367 0.04626 -3.13140 D52 1.10595 0.00023 0.00894 0.02622 0.03522 1.14117 D53 0.97645 0.00049 0.00450 0.01168 0.01603 0.99248 D54 -1.02312 0.00006 0.00115 0.00424 0.00499 -1.01813 D55 -1.08139 -0.00011 0.00042 0.01885 0.01950 -1.06189 D56 -3.08096 -0.00053 -0.00294 0.01141 0.00846 -3.07251 Item Value Threshold Converged? Maximum Force 0.029805 0.002500 NO RMS Force 0.004051 0.001667 NO Maximum Displacement 0.349876 0.010000 NO RMS Displacement 0.083240 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479641 0.000000 3 C 2.377076 1.530600 0.000000 4 O 2.922027 2.418365 1.213734 0.000000 5 C 2.464536 1.528975 2.585510 3.719805 0.000000 6 C 3.851875 2.566095 3.179718 4.262113 1.531049 7 C 5.008325 3.925005 4.605224 5.739722 2.546874 8 C 6.355033 5.120045 5.598061 6.635362 3.917172 9 N 7.466290 6.358120 6.928297 8.015425 5.009216 10 O 3.299128 2.415308 1.343618 2.244464 2.746966 11 H 1.019213 2.045704 2.508299 2.596014 3.344412 12 H 1.018620 2.046662 3.275743 3.825794 2.681777 13 H 2.177285 1.105906 2.093656 2.626569 2.162255 14 H 2.644743 2.132732 3.494722 4.531418 1.099952 15 H 2.690050 2.152804 2.823527 4.007958 1.095810 16 H 4.127535 2.774254 3.487750 4.380507 2.160669 17 H 4.189311 2.827205 2.865679 3.892544 2.164350 18 H 5.150517 4.228927 4.763850 5.954383 2.783459 19 H 5.095264 4.196461 5.168829 6.293107 2.778151 20 H 6.564899 5.248663 5.417088 6.392067 4.204032 21 H 6.521298 5.228928 5.789917 6.725802 4.199586 22 H 8.337061 7.154566 7.636304 8.670057 5.880830 23 H 7.603994 6.574667 7.054190 8.184568 5.165288 24 H 3.985600 3.219801 1.839900 2.228421 3.721158 6 7 8 9 10 6 C 0.000000 7 C 1.533039 0.000000 8 C 2.555942 1.527470 0.000000 9 N 3.843770 2.463997 1.472698 0.000000 10 O 3.024420 4.220529 5.116963 6.381312 0.000000 11 H 4.597937 5.874193 7.143861 8.328982 3.643262 12 H 4.092376 5.091209 6.474652 7.487200 4.178053 13 H 2.750380 4.172030 5.178185 6.477986 3.128066 14 H 2.160253 2.757424 4.180108 5.084489 3.820322 15 H 2.171174 2.804901 4.235936 5.176659 2.610482 16 H 1.100772 2.160772 2.773412 4.115865 3.642845 17 H 1.099299 2.167236 2.801451 4.170811 2.381783 18 H 2.161124 1.101134 2.157158 2.718181 4.146483 19 H 2.175679 1.097991 2.142575 2.643013 4.985281 20 H 2.767628 2.159104 1.107301 2.182501 4.761235 21 H 2.789341 2.152616 1.097981 2.078813 5.520397 22 H 4.598689 3.352815 2.055698 1.019115 7.063394 23 H 4.136088 2.702511 2.047946 1.020021 6.354969 24 H 3.898413 5.078164 5.830560 7.108493 0.981998 11 12 13 14 15 11 H 0.000000 12 H 1.636156 0.000000 13 H 2.439359 2.455913 0.000000 14 H 3.576723 2.425740 2.521124 0.000000 15 H 3.621804 3.032496 3.064208 1.758939 0.000000 16 H 4.742695 4.259065 2.499791 2.518812 3.073978 17 H 4.818030 4.657220 3.088384 3.069975 2.517120 18 H 6.066312 5.311127 4.723135 3.090603 2.591775 19 H 6.004474 4.957486 4.369802 2.533707 3.125426 20 H 7.284265 6.846037 5.349879 4.715704 4.431940 21 H 7.236097 6.571006 5.052342 4.362630 4.758137 22 H 9.161286 8.383263 7.194722 6.001289 6.093414 23 H 8.502193 7.681777 6.854576 5.309382 5.115178 24 H 4.133360 4.933660 3.823289 4.789016 3.564109 16 17 18 19 20 16 H 0.000000 17 H 1.761702 0.000000 18 H 3.068044 2.508555 0.000000 19 H 2.533519 3.081197 1.758595 0.000000 20 H 3.068129 2.557827 2.519043 3.057834 0.000000 21 H 2.554194 3.140870 3.061274 2.484179 1.764704 22 H 4.744681 4.804724 3.650432 3.585186 2.467436 23 H 4.637601 4.352381 2.526226 2.992847 2.466223 24 H 4.436207 3.114512 4.978031 5.903851 5.332654 21 22 23 24 21 H 0.000000 22 H 2.370688 0.000000 23 H 2.929214 1.623114 0.000000 24 H 6.222474 7.719434 7.055256 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.658234 1.617983 -0.277753 2 6 0 1.679229 0.686470 0.324881 3 6 0 2.266320 -0.702069 0.060263 4 8 0 3.285443 -1.102834 0.583642 5 6 0 0.290653 0.933624 -0.265488 6 6 0 -0.808528 0.057472 0.341365 7 6 0 -2.198046 0.395096 -0.211315 8 6 0 -3.314532 -0.440291 0.412186 9 7 0 -4.625660 -0.013112 -0.104827 10 8 0 1.553459 -1.446146 -0.801994 11 1 0 3.572415 1.438033 0.135390 12 1 0 2.401395 2.569861 -0.021727 13 1 0 1.622411 0.746703 1.427683 14 1 0 0.046502 1.992593 -0.095582 15 1 0 0.333160 0.795133 -1.351680 16 1 0 -0.813721 0.186198 1.434572 17 1 0 -0.582067 -1.001911 0.154601 18 1 0 -2.199143 0.245325 -1.302215 19 1 0 -2.429246 1.455902 -0.047539 20 1 0 -3.085559 -1.513983 0.267714 21 1 0 -3.325916 -0.270850 1.496953 22 1 0 -5.364278 -0.569247 0.323837 23 1 0 -4.674473 -0.218145 -1.102836 24 1 0 2.068702 -2.279689 -0.865638 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8720991 0.4823557 0.4382366 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 548.3039617170 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.012881495 A.U. after 12 cycles Convg = 0.8944D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008030408 RMS 0.001815784 Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.20D-01 RLast= 5.43D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00228 0.00230 0.00231 0.00373 0.00753 Eigenvalues --- 0.00837 0.01382 0.02297 0.03352 0.03420 Eigenvalues --- 0.03521 0.03911 0.04262 0.04543 0.04604 Eigenvalues --- 0.04694 0.04713 0.04739 0.04741 0.05139 Eigenvalues --- 0.05534 0.07206 0.08256 0.08388 0.08495 Eigenvalues --- 0.09070 0.12136 0.12259 0.12405 0.12740 Eigenvalues --- 0.15271 0.16000 0.16001 0.16019 0.16342 Eigenvalues --- 0.18128 0.18289 0.21783 0.21879 0.21937 Eigenvalues --- 0.22784 0.25022 0.26960 0.27371 0.27810 Eigenvalues --- 0.28010 0.29854 0.33874 0.34290 0.34359 Eigenvalues --- 0.34369 0.34394 0.34438 0.34463 0.34568 Eigenvalues --- 0.34802 0.35251 0.35839 0.37294 0.43934 Eigenvalues --- 0.43947 0.43993 0.44010 0.60626 0.83318 Eigenvalues --- 1.013111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.894 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.72636 0.27364 Cosine: 0.894 > 0.500 Length: 1.118 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.10706012 RMS(Int)= 0.00288782 Iteration 2 RMS(Cart)= 0.00471105 RMS(Int)= 0.00008832 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00008824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008824 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79612 -0.00279 0.00061 -0.00808 -0.00746 2.78865 R2 1.92603 0.00029 0.00045 0.00003 0.00048 1.92651 R3 1.92491 0.00069 0.00040 0.00079 0.00119 1.92610 R4 2.89242 0.00246 -0.01350 0.02010 0.00660 2.89901 R5 2.88934 0.00311 0.00614 -0.00085 0.00529 2.89464 R6 2.08986 -0.00033 -0.00219 0.00224 0.00004 2.08990 R7 2.29363 -0.00129 0.00765 -0.01110 -0.00345 2.29017 R8 2.53907 0.00781 -0.01811 0.02965 0.01154 2.55061 R9 2.89326 0.00314 0.00452 0.00086 0.00539 2.89865 R10 2.07861 -0.00004 -0.00109 0.00135 0.00027 2.07888 R11 2.07078 -0.00009 0.00023 -0.00117 -0.00093 2.06985 R12 2.89702 0.00055 0.00276 -0.00238 0.00038 2.89740 R13 2.08016 0.00012 -0.00116 0.00149 0.00033 2.08049 R14 2.07737 -0.00284 -0.00184 -0.00203 -0.00387 2.07350 R15 2.88650 0.00132 0.00214 0.00156 0.00370 2.89020 R16 2.08084 -0.00009 -0.00125 0.00142 0.00017 2.08101 R17 2.07490 -0.00012 -0.00071 0.00043 -0.00028 2.07462 R18 2.78300 -0.00262 0.00177 -0.00936 -0.00759 2.77541 R19 2.09250 -0.00059 -0.00214 0.00109 -0.00105 2.09144 R20 2.07488 0.00018 -0.00103 0.00194 0.00091 2.07579 R21 1.92585 0.00014 0.00035 -0.00017 0.00018 1.92603 R22 1.92756 0.00026 0.00020 0.00038 0.00058 1.92814 R23 1.85571 -0.00322 -0.01276 0.01173 -0.00103 1.85468 A1 1.89359 0.00018 -0.00275 0.00523 0.00249 1.89608 A2 1.89558 0.00105 -0.00280 0.00974 0.00695 1.90253 A3 1.86425 -0.00056 -0.00098 -0.00119 -0.00215 1.86210 A4 1.82030 -0.00153 0.00892 -0.00659 0.00225 1.82254 A5 1.91970 -0.00024 -0.00311 0.00559 0.00283 1.92253 A6 1.98870 -0.00093 -0.01767 -0.00306 -0.02043 1.96827 A7 2.01334 0.00373 0.00802 0.00412 0.01215 2.02549 A8 1.81472 0.00060 0.01056 0.00033 0.01067 1.82540 A9 1.90665 -0.00147 -0.00707 -0.00091 -0.00757 1.89908 A10 2.14965 -0.00273 -0.01377 0.00898 -0.00503 2.14462 A11 1.99307 0.00700 0.01281 0.00097 0.01355 2.00661 A12 2.14047 -0.00427 0.00082 -0.00985 -0.00926 2.13121 A13 1.98937 0.00535 0.00279 0.00825 0.01101 2.00037 A14 1.87294 -0.00114 0.00180 -0.00544 -0.00362 1.86932 A15 1.90400 -0.00238 -0.00010 -0.00124 -0.00144 1.90256 A16 1.90748 -0.00308 -0.00576 -0.00703 -0.01275 1.89472 A17 1.92667 0.00007 0.00024 0.00778 0.00798 1.93465 A18 1.85813 0.00088 0.00092 -0.00350 -0.00256 1.85557 A19 1.96253 0.00070 0.00316 -0.00102 0.00214 1.96467 A20 1.90721 -0.00007 -0.00040 0.00254 0.00214 1.90936 A21 1.91372 0.00010 0.00117 -0.00297 -0.00181 1.91191 A22 1.90499 -0.00036 0.00005 0.00033 0.00038 1.90537 A23 1.91527 -0.00064 -0.00533 0.00172 -0.00361 1.91167 A24 1.85709 0.00024 0.00124 -0.00055 0.00070 1.85778 A25 1.97676 0.00021 -0.00293 0.00474 0.00183 1.97859 A26 1.90510 -0.00001 -0.00013 0.00022 0.00012 1.90522 A27 1.92821 -0.00020 -0.00173 -0.00013 -0.00187 1.92634 A28 1.90634 -0.00022 -0.00173 0.00077 -0.00094 1.90540 A29 1.88977 0.00012 0.00247 -0.00145 0.00103 1.89080 A30 1.85352 0.00010 0.00447 -0.00477 -0.00031 1.85321 A31 1.92709 0.00067 0.00083 0.00058 0.00146 1.92856 A32 1.90276 0.00060 0.00080 0.00046 0.00137 1.90413 A33 1.90335 -0.00032 0.00393 -0.00159 0.00236 1.90571 A34 2.00375 -0.00165 -0.01374 0.00035 -0.01337 1.99038 A35 1.86800 0.00055 0.00347 0.00501 0.00848 1.87648 A36 1.85530 0.00016 0.00541 -0.00507 0.00035 1.85565 A37 1.91696 -0.00068 -0.00531 0.00356 -0.00172 1.91524 A38 1.90476 0.00021 -0.00394 0.00765 0.00374 1.90850 A39 1.84125 0.00036 0.00165 0.00123 0.00294 1.84419 A40 1.80625 0.00803 0.03912 -0.00924 0.02988 1.83613 D1 -0.97926 0.00124 -0.01189 0.01477 0.00278 -0.97648 D2 3.13517 -0.00217 -0.02548 0.01076 -0.01486 3.12032 D3 0.98767 0.00061 -0.00280 0.00988 0.00731 0.99498 D4 -2.99951 0.00124 -0.00784 0.00818 0.00025 -2.99926 D5 1.11493 -0.00216 -0.02143 0.00417 -0.01740 1.09753 D6 -1.03258 0.00062 0.00124 0.00329 0.00477 -1.02781 D7 1.18247 -0.00160 -0.00406 -0.02464 -0.02873 1.15374 D8 -1.96209 0.00079 0.00623 0.00859 0.01490 -1.94719 D9 -2.99339 -0.00082 0.00360 -0.01991 -0.01641 -3.00980 D10 0.14523 0.00157 0.01389 0.01333 0.02723 0.17246 D11 -0.90617 -0.00015 0.00707 -0.01852 -0.01148 -0.91765 D12 2.23245 0.00223 0.01736 0.01471 0.03216 2.26461 D13 -3.09686 0.00293 0.04063 0.13240 0.17309 -2.92377 D14 -0.98228 0.00162 0.03639 0.12488 0.16132 -0.82096 D15 1.02416 0.00085 0.03837 0.11728 0.15571 1.17987 D16 1.13398 0.00263 0.02585 0.13412 0.15996 1.29393 D17 -3.03463 0.00131 0.02160 0.12660 0.14819 -2.88644 D18 -1.02819 0.00054 0.02359 0.11900 0.14258 -0.88561 D19 -0.90191 0.00055 0.01232 0.13176 0.14404 -0.75786 D20 1.21267 -0.00076 0.00808 0.12424 0.13227 1.34495 D21 -3.06407 -0.00153 0.01006 0.11664 0.12666 -2.93741 D22 3.12650 -0.00147 0.00808 -0.04100 -0.03275 3.09375 D23 -0.01805 0.00090 0.01863 -0.00793 0.01052 -0.00753 D24 3.07840 -0.00026 0.02533 -0.02998 -0.00468 3.07372 D25 0.96026 -0.00022 0.02344 -0.03149 -0.00808 0.95217 D26 -1.06894 -0.00053 0.02151 -0.03060 -0.00912 -1.07807 D27 0.98313 -0.00014 0.02534 -0.02345 0.00189 0.98503 D28 -1.13501 -0.00010 0.02345 -0.02496 -0.00151 -1.13652 D29 3.11898 -0.00041 0.02152 -0.02407 -0.00255 3.11642 D30 -1.05490 0.00058 0.02747 -0.01953 0.00798 -1.04692 D31 3.11014 0.00063 0.02558 -0.02104 0.00458 3.11472 D32 1.08094 0.00032 0.02365 -0.02015 0.00354 1.08448 D33 -3.11189 -0.00017 -0.02114 -0.00068 -0.02181 -3.13369 D34 1.04341 -0.00001 -0.01689 -0.00504 -0.02193 1.02148 D35 -0.98851 -0.00001 -0.02124 0.00068 -0.02056 -1.00907 D36 -0.99247 -0.00004 -0.01950 0.00209 -0.01740 -1.00988 D37 -3.12036 0.00011 -0.01526 -0.00227 -0.01753 -3.13789 D38 1.13090 0.00011 -0.01960 0.00346 -0.01615 1.11475 D39 1.03633 -0.00032 -0.02096 0.00259 -0.01838 1.01796 D40 -1.09155 -0.00016 -0.01672 -0.00177 -0.01850 -1.11005 D41 -3.12348 -0.00016 -0.02106 0.00395 -0.01712 -3.14060 D42 3.08498 0.00073 0.00458 0.01949 0.02407 3.10905 D43 -0.98162 -0.00048 -0.01174 0.02068 0.00897 -0.97265 D44 1.03717 -0.00013 -0.00257 0.01401 0.01145 1.04862 D45 -1.07101 0.00069 0.00125 0.02355 0.02478 -1.04623 D46 1.14557 -0.00052 -0.01507 0.02474 0.00968 1.15525 D47 -3.11882 -0.00017 -0.00590 0.01807 0.01216 -3.10666 D48 0.94020 0.00076 0.00697 0.01752 0.02447 0.96467 D49 -3.12641 -0.00045 -0.00935 0.01871 0.00938 -3.11703 D50 -1.10761 -0.00010 -0.00018 0.01205 0.01185 -1.09576 D51 -3.13140 0.00008 -0.01266 0.01922 0.00650 -3.12490 D52 1.14117 -0.00009 -0.00964 0.01149 0.00182 1.14299 D53 0.99248 -0.00001 -0.00439 0.01788 0.01352 1.00601 D54 -1.01813 -0.00018 -0.00136 0.01015 0.00885 -1.00928 D55 -1.06189 0.00038 -0.00534 0.02059 0.01523 -1.04666 D56 -3.07251 0.00022 -0.00231 0.01286 0.01055 -3.06195 Item Value Threshold Converged? Maximum Force 0.008030 0.002500 NO RMS Force 0.001816 0.001667 NO Maximum Displacement 0.476450 0.010000 NO RMS Displacement 0.107249 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475691 0.000000 3 C 2.378850 1.534092 0.000000 4 O 2.907120 2.416743 1.211908 0.000000 5 C 2.466079 1.531776 2.600740 3.730040 0.000000 6 C 3.848849 2.579985 3.299088 4.369106 1.533899 7 C 5.000779 3.936665 4.698993 5.829254 2.551230 8 C 6.348515 5.137718 5.731910 6.771788 3.924191 9 N 7.454994 6.372112 7.034489 8.126532 5.014315 10 O 3.306554 2.433805 1.349724 2.242631 2.789771 11 H 1.019467 2.044149 2.510281 2.578874 3.347222 12 H 1.019249 2.048474 3.281127 3.815629 2.680903 13 H 2.159681 1.105929 2.105024 2.638347 2.159119 14 H 2.574203 2.132543 3.493656 4.527742 1.100094 15 H 2.764713 2.153834 2.780438 3.969099 1.095316 16 H 4.075066 2.789165 3.643936 4.529919 2.164877 17 H 4.237024 2.844715 3.017676 4.029821 2.164001 18 H 5.173744 4.232812 4.818756 6.006846 2.777918 19 H 5.053945 4.208728 5.245998 6.366195 2.789783 20 H 6.581563 5.261167 5.558909 6.538658 4.203534 21 H 6.497703 5.260587 5.958951 6.901089 4.219273 22 H 8.324041 7.168853 7.759210 8.801414 5.885207 23 H 7.610020 6.579478 7.129298 8.262704 5.163616 24 H 3.996425 3.247466 1.865413 2.252682 3.765255 6 7 8 9 10 6 C 0.000000 7 C 1.533239 0.000000 8 C 2.559283 1.529427 0.000000 9 N 3.843971 2.463602 1.468682 0.000000 10 O 3.257069 4.412526 5.380611 6.592877 0.000000 11 H 4.599157 5.870550 7.142123 8.322015 3.646626 12 H 4.035135 5.035529 6.401184 7.419972 4.192106 13 H 2.703092 4.145034 5.140854 6.454778 3.161228 14 H 2.153427 2.751843 4.182132 5.090215 3.833166 15 H 2.179082 2.813021 4.241889 5.175550 2.540501 16 H 1.100946 2.161358 2.784915 4.128453 3.918727 17 H 1.097249 2.163244 2.792651 4.154393 2.701557 18 H 2.161452 1.101222 2.158246 2.706820 4.272094 19 H 2.174391 1.097843 2.144942 2.655702 5.138922 20 H 2.768590 2.161417 1.106744 2.169393 5.053722 21 H 2.800616 2.156428 1.098463 2.081989 5.827459 22 H 4.598096 3.352016 2.051035 1.019210 7.306026 23 H 4.132984 2.705762 2.047214 1.020330 6.518694 24 H 4.144948 5.289620 6.138574 7.358217 0.981455 11 12 13 14 15 11 H 0.000000 12 H 1.635557 0.000000 13 H 2.423075 2.439575 0.000000 14 H 3.523505 2.357099 2.569231 0.000000 15 H 3.681516 3.132712 3.054846 1.756977 0.000000 16 H 4.698883 4.127360 2.458353 2.513133 3.080986 17 H 4.867168 4.646483 3.004752 3.062746 2.524926 18 H 6.090052 5.306795 4.688911 3.073008 2.590438 19 H 5.969216 4.870393 4.373395 2.536051 3.142303 20 H 7.304660 6.794334 5.283929 4.711142 4.431043 21 H 7.219308 6.464306 5.033471 4.377673 4.775130 22 H 9.152782 8.304688 7.163236 6.006328 6.092089 23 H 8.509921 7.647010 6.819737 5.310393 5.107308 24 H 4.143310 4.949954 3.873178 4.802744 3.492293 16 17 18 19 20 16 H 0.000000 17 H 1.760662 0.000000 18 H 3.068759 2.511832 0.000000 19 H 2.526313 3.076643 1.758343 0.000000 20 H 3.078914 2.546942 2.524726 3.059827 0.000000 21 H 2.575282 3.138286 3.063829 2.484400 1.764876 22 H 4.756559 4.787254 3.643278 3.593310 2.455267 23 H 4.646083 4.331910 2.518112 3.014354 2.451311 24 H 4.747056 3.452417 5.113689 6.073005 5.682939 21 22 23 24 21 H 0.000000 22 H 2.367712 0.000000 23 H 2.933050 1.625249 0.000000 24 H 6.585392 8.012927 7.247204 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.586858 1.658656 -0.282508 2 6 0 1.647806 0.677048 0.293938 3 6 0 2.336946 -0.677912 0.087521 4 8 0 3.368509 -0.983124 0.645592 5 6 0 0.264186 0.832293 -0.344681 6 6 0 -0.860771 0.080065 0.377447 7 6 0 -2.237737 0.343533 -0.243337 8 6 0 -3.374917 -0.389460 0.469888 9 7 0 -4.666336 -0.058786 -0.146488 10 8 0 1.734903 -1.493470 -0.803639 11 1 0 3.492697 1.548876 0.172152 12 1 0 2.260824 2.598910 -0.062294 13 1 0 1.547091 0.774060 1.390991 14 1 0 0.025270 1.906126 -0.342051 15 1 0 0.321073 0.532280 -1.396571 16 1 0 -0.878803 0.378560 1.437002 17 1 0 -0.651275 -0.996883 0.361680 18 1 0 -2.220670 0.041365 -1.302153 19 1 0 -2.461153 1.418374 -0.235484 20 1 0 -3.149964 -1.472882 0.491645 21 1 0 -3.414949 -0.061398 1.517453 22 1 0 -5.416701 -0.540481 0.347184 23 1 0 -4.687934 -0.419970 -1.100507 24 1 0 2.310475 -2.286685 -0.856363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8766746 0.4671801 0.4282823 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 545.0187362006 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.013716568 A.U. after 13 cycles Convg = 0.9336D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004168979 RMS 0.000679273 Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.43D-01 RLast= 4.66D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00231 0.00431 0.00753 Eigenvalues --- 0.00833 0.01388 0.02373 0.03346 0.03417 Eigenvalues --- 0.03637 0.03905 0.04280 0.04513 0.04552 Eigenvalues --- 0.04609 0.04699 0.04708 0.04737 0.05253 Eigenvalues --- 0.05506 0.07223 0.08275 0.08406 0.08612 Eigenvalues --- 0.09093 0.12164 0.12277 0.12544 0.12741 Eigenvalues --- 0.15655 0.16001 0.16002 0.16018 0.16310 Eigenvalues --- 0.18267 0.18814 0.21847 0.21885 0.21931 Eigenvalues --- 0.23029 0.25087 0.27031 0.27407 0.27819 Eigenvalues --- 0.28046 0.30867 0.33928 0.34289 0.34359 Eigenvalues --- 0.34371 0.34401 0.34429 0.34452 0.34573 Eigenvalues --- 0.34738 0.35372 0.36200 0.37559 0.43933 Eigenvalues --- 0.43952 0.44001 0.44023 0.59423 0.80885 Eigenvalues --- 1.015001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.88159 0.12085 -0.22161 0.23431 -0.01515 Cosine: 0.776 > 0.670 Length: 1.377 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.04196654 RMS(Int)= 0.00039883 Iteration 2 RMS(Cart)= 0.00080292 RMS(Int)= 0.00005553 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00005553 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78865 -0.00092 0.00092 -0.00285 -0.00194 2.78672 R2 1.92651 -0.00012 0.00005 -0.00026 -0.00021 1.92630 R3 1.92610 -0.00018 -0.00006 -0.00025 -0.00031 1.92579 R4 2.89901 -0.00249 -0.00419 -0.00142 -0.00561 2.89340 R5 2.89464 0.00016 0.00054 0.00186 0.00240 2.89703 R6 2.08990 -0.00021 -0.00046 -0.00038 -0.00084 2.08907 R7 2.29017 0.00145 0.00296 -0.00093 0.00202 2.29220 R8 2.55061 0.00169 -0.00455 0.00445 -0.00010 2.55051 R9 2.89865 -0.00010 0.00002 0.00156 0.00158 2.90023 R10 2.07888 -0.00014 -0.00027 -0.00021 -0.00048 2.07840 R11 2.06985 -0.00010 0.00007 0.00001 0.00008 2.06992 R12 2.89740 0.00014 0.00050 0.00040 0.00090 2.89830 R13 2.08049 -0.00038 -0.00034 -0.00058 -0.00091 2.07957 R14 2.07350 0.00058 0.00041 -0.00040 0.00001 2.07351 R15 2.89020 0.00020 0.00010 0.00053 0.00063 2.89083 R16 2.08101 -0.00025 -0.00028 -0.00048 -0.00076 2.08025 R17 2.07462 -0.00005 -0.00015 0.00006 -0.00010 2.07453 R18 2.77541 -0.00033 0.00128 -0.00147 -0.00018 2.77522 R19 2.09144 -0.00011 -0.00038 0.00003 -0.00035 2.09109 R20 2.07579 -0.00023 -0.00026 -0.00049 -0.00075 2.07504 R21 1.92603 -0.00010 0.00004 -0.00021 -0.00018 1.92585 R22 1.92814 -0.00028 0.00000 -0.00060 -0.00060 1.92754 R23 1.85468 -0.00417 -0.00200 -0.00388 -0.00588 1.84881 A1 1.89608 0.00004 -0.00086 0.00079 -0.00005 1.89603 A2 1.90253 -0.00034 -0.00125 -0.00072 -0.00195 1.90058 A3 1.86210 0.00018 -0.00007 0.00126 0.00121 1.86331 A4 1.82254 0.00130 0.00336 0.00084 0.00417 1.82671 A5 1.92253 0.00006 -0.00054 -0.00059 -0.00093 1.92160 A6 1.96827 -0.00032 -0.00311 0.00265 -0.00028 1.96800 A7 2.02549 -0.00174 -0.00141 -0.00112 -0.00250 2.02299 A8 1.82540 0.00005 0.00204 -0.00269 -0.00080 1.82460 A9 1.89908 0.00061 -0.00081 0.00096 0.00039 1.89947 A10 2.14462 -0.00019 -0.00388 0.00139 -0.00240 2.14221 A11 2.00661 -0.00157 0.00025 -0.00189 -0.00157 2.00504 A12 2.13121 0.00179 0.00384 0.00022 0.00413 2.13534 A13 2.00037 -0.00148 -0.00242 0.00156 -0.00086 1.99952 A14 1.86932 0.00046 0.00276 -0.00068 0.00207 1.87138 A15 1.90256 0.00069 -0.00020 -0.00065 -0.00082 1.90174 A16 1.89472 0.00088 0.00186 0.00114 0.00299 1.89772 A17 1.93465 -0.00022 -0.00236 -0.00149 -0.00383 1.93082 A18 1.85557 -0.00023 0.00073 0.00007 0.00081 1.85638 A19 1.96467 0.00045 0.00067 0.00120 0.00187 1.96654 A20 1.90936 -0.00025 -0.00004 -0.00104 -0.00107 1.90828 A21 1.91191 -0.00012 -0.00016 0.00061 0.00044 1.91235 A22 1.90537 0.00007 0.00063 -0.00014 0.00050 1.90586 A23 1.91167 -0.00024 -0.00121 -0.00078 -0.00200 1.90967 A24 1.85778 0.00007 0.00009 0.00009 0.00017 1.85796 A25 1.97859 -0.00014 -0.00102 -0.00034 -0.00136 1.97723 A26 1.90522 0.00015 0.00009 0.00004 0.00014 1.90536 A27 1.92634 -0.00009 -0.00065 0.00093 0.00028 1.92662 A28 1.90540 -0.00013 -0.00027 -0.00169 -0.00196 1.90344 A29 1.89080 0.00018 0.00059 0.00073 0.00134 1.89214 A30 1.85321 0.00006 0.00138 0.00036 0.00174 1.85495 A31 1.92856 0.00020 -0.00019 0.00119 0.00106 1.92961 A32 1.90413 -0.00003 -0.00009 -0.00021 -0.00019 1.90394 A33 1.90571 -0.00006 0.00114 -0.00147 -0.00030 1.90541 A34 1.99038 -0.00016 -0.00307 0.00219 -0.00087 1.98951 A35 1.87648 -0.00005 0.00065 -0.00125 -0.00060 1.87588 A36 1.85565 0.00009 0.00160 -0.00069 0.00089 1.85655 A37 1.91524 0.00000 -0.00128 0.00162 0.00035 1.91560 A38 1.90850 -0.00030 -0.00113 -0.00062 -0.00174 1.90676 A39 1.84419 0.00022 0.00004 0.00190 0.00198 1.84618 A40 1.83613 0.00144 0.00783 0.00347 0.01130 1.84743 D1 -0.97648 -0.00060 -0.00368 0.00057 -0.00320 -0.97968 D2 3.12032 0.00064 -0.00392 0.00174 -0.00227 3.11804 D3 0.99498 0.00004 -0.00116 -0.00091 -0.00191 0.99307 D4 -2.99926 -0.00066 -0.00250 -0.00097 -0.00355 -3.00281 D5 1.09753 0.00059 -0.00274 0.00019 -0.00262 1.09491 D6 -1.02781 -0.00001 0.00002 -0.00245 -0.00225 -1.03006 D7 1.15374 0.00015 0.00399 -0.01523 -0.01120 1.14254 D8 -1.94719 -0.00066 -0.00813 -0.00764 -0.01583 -1.96302 D9 -3.00980 0.00013 0.00518 -0.01604 -0.01084 -3.02064 D10 0.17246 -0.00068 -0.00694 -0.00845 -0.01547 0.15699 D11 -0.91765 -0.00008 0.00493 -0.01740 -0.01237 -0.93001 D12 2.26461 -0.00089 -0.00718 -0.00981 -0.01700 2.24761 D13 -2.92377 -0.00064 -0.04447 0.00036 -0.04409 -2.96786 D14 -0.82096 -0.00012 -0.04168 0.00230 -0.03936 -0.86032 D15 1.17987 0.00019 -0.03946 0.00170 -0.03775 1.14213 D16 1.29393 -0.00119 -0.04761 0.00048 -0.04713 1.24680 D17 -2.88644 -0.00068 -0.04482 0.00242 -0.04240 -2.92884 D18 -0.88561 -0.00036 -0.04259 0.00182 -0.04078 -0.92639 D19 -0.75786 -0.00059 -0.04873 0.00394 -0.04480 -0.80266 D20 1.34495 -0.00008 -0.04594 0.00588 -0.04006 1.30488 D21 -2.93741 0.00024 -0.04371 0.00528 -0.03845 -2.97585 D22 3.09375 0.00047 0.01091 -0.00518 0.00557 3.09931 D23 -0.00753 -0.00028 -0.00136 0.00232 0.00112 -0.00640 D24 3.07372 0.00041 0.01378 0.01906 0.03284 3.10657 D25 0.95217 0.00020 0.01254 0.01917 0.03172 0.98390 D26 -1.07807 0.00032 0.01255 0.01932 0.03188 -1.04619 D27 0.98503 0.00014 0.01050 0.01810 0.02860 1.01363 D28 -1.13652 -0.00007 0.00926 0.01822 0.02748 -1.10904 D29 3.11642 0.00006 0.00928 0.01836 0.02763 -3.13913 D30 -1.04692 0.00002 0.00984 0.01818 0.02802 -1.01890 D31 3.11472 -0.00019 0.00861 0.01830 0.02690 -3.14157 D32 1.08448 -0.00007 0.00862 0.01844 0.02705 1.11153 D33 -3.13369 -0.00012 -0.00490 -0.01003 -0.01492 3.13457 D34 1.02148 0.00004 -0.00395 -0.00765 -0.01159 1.00989 D35 -1.00907 -0.00006 -0.00530 -0.00863 -0.01393 -1.02300 D36 -1.00988 -0.00009 -0.00404 -0.01065 -0.01469 -1.02457 D37 -3.13789 0.00007 -0.00309 -0.00828 -0.01136 3.13394 D38 1.11475 -0.00003 -0.00444 -0.00926 -0.01371 1.10104 D39 1.01796 -0.00010 -0.00426 -0.01107 -0.01533 1.00263 D40 -1.11005 0.00006 -0.00331 -0.00869 -0.01200 -1.12205 D41 -3.14060 -0.00005 -0.00466 -0.00967 -0.01434 3.12824 D42 3.10905 -0.00002 -0.00057 -0.00671 -0.00729 3.10176 D43 -0.97265 -0.00010 -0.00458 -0.00323 -0.00779 -0.98045 D44 1.04862 -0.00004 -0.00201 -0.00499 -0.00700 1.04162 D45 -1.04623 -0.00002 -0.00131 -0.00812 -0.00944 -1.05567 D46 1.15525 -0.00010 -0.00532 -0.00464 -0.00995 1.14530 D47 -3.10666 -0.00004 -0.00275 -0.00640 -0.00915 -3.11581 D48 0.96467 0.00007 0.00051 -0.00820 -0.00770 0.95697 D49 -3.11703 -0.00001 -0.00350 -0.00472 -0.00821 -3.12524 D50 -1.09576 0.00005 -0.00093 -0.00648 -0.00741 -1.10317 D51 -3.12490 0.00010 -0.00440 0.01050 0.00606 -3.11884 D52 1.14299 0.00001 -0.00317 0.00766 0.00446 1.14746 D53 1.00601 0.00010 -0.00215 0.00824 0.00614 1.01215 D54 -1.00928 0.00001 -0.00092 0.00539 0.00454 -1.00474 D55 -1.04666 0.00011 -0.00267 0.00864 0.00594 -1.04073 D56 -3.06195 0.00002 -0.00145 0.00580 0.00434 -3.05761 Item Value Threshold Converged? Maximum Force 0.004169 0.002500 NO RMS Force 0.000679 0.001667 YES Maximum Displacement 0.203872 0.010000 NO RMS Displacement 0.041977 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474666 0.000000 3 C 2.379510 1.531124 0.000000 4 O 2.902250 2.413404 1.212979 0.000000 5 C 2.465494 1.533044 2.597269 3.728020 0.000000 6 C 3.852889 2.581047 3.269103 4.348641 1.534736 7 C 5.010134 3.940352 4.666369 5.804732 2.553911 8 C 6.358364 5.139367 5.682850 6.731959 3.925928 9 N 7.469255 6.376569 6.990597 8.090102 5.018266 10 O 3.313894 2.429987 1.349672 2.246054 2.780605 11 H 1.019354 2.043128 2.513875 2.575697 3.346943 12 H 1.019086 2.046096 3.280039 3.811558 2.677015 13 H 2.158241 1.105486 2.101532 2.637314 2.160186 14 H 2.592132 2.135022 3.495427 4.528570 1.099839 15 H 2.745518 2.154371 2.792673 3.977962 1.095357 16 H 4.098881 2.802172 3.624601 4.523141 2.164462 17 H 4.219753 2.831660 2.966369 3.987579 2.165065 18 H 5.160678 4.224315 4.779985 5.972602 2.775634 19 H 5.088821 4.227321 5.232756 6.361055 2.799166 20 H 6.573335 5.253404 5.495527 6.483621 4.201869 21 H 6.523262 5.268587 5.912196 6.865412 4.222065 22 H 8.337584 7.171783 7.708872 8.758500 5.888223 23 H 7.612142 6.579327 7.084336 8.222824 5.167366 24 H 4.008189 3.246495 1.870841 2.267407 3.754275 6 7 8 9 10 6 C 0.000000 7 C 1.533714 0.000000 8 C 2.558816 1.529760 0.000000 9 N 3.844313 2.464704 1.468585 0.000000 10 O 3.191329 4.338005 5.273683 6.494941 0.000000 11 H 4.602793 5.879224 7.151076 8.335314 3.657724 12 H 4.050172 5.061094 6.435494 7.458803 4.194869 13 H 2.720996 4.166559 5.168455 6.481963 3.151725 14 H 2.156194 2.770372 4.200634 5.113957 3.834882 15 H 2.177087 2.800322 4.228236 5.162248 2.564532 16 H 1.100462 2.161780 2.790893 4.130252 3.859751 17 H 1.097255 2.162201 2.783287 4.149721 2.606719 18 H 2.161671 1.100818 2.156795 2.710623 4.200066 19 H 2.174971 1.097792 2.146191 2.654884 5.089000 20 H 2.770897 2.161427 1.106559 2.168566 4.925865 21 H 2.796190 2.156204 1.098066 2.081169 5.719438 22 H 4.597730 3.352927 2.051124 1.019117 7.196608 23 H 4.135814 2.707567 2.045695 1.020012 6.424792 24 H 4.073876 5.201609 6.008775 7.234470 0.978346 11 12 13 14 15 11 H 0.000000 12 H 1.636070 0.000000 13 H 2.420912 2.437254 0.000000 14 H 3.536295 2.369157 2.555230 0.000000 15 H 3.667650 3.102972 3.057709 1.757338 0.000000 16 H 4.724421 4.163653 2.489649 2.504462 3.078859 17 H 4.847533 4.641963 3.013468 3.065062 2.532944 18 H 6.075918 5.306494 4.698754 3.090152 2.571429 19 H 6.003708 4.921367 4.401319 2.563822 3.133539 20 H 7.294802 6.811268 5.309066 4.724553 4.415423 21 H 7.244826 6.518093 5.066528 4.395438 4.763999 22 H 9.165264 8.345617 7.191441 6.028211 6.078938 23 H 8.510330 7.670836 6.842777 5.334954 5.093630 24 H 4.162635 4.957539 3.868493 4.803274 3.510021 16 17 18 19 20 16 H 0.000000 17 H 1.760392 0.000000 18 H 3.068647 2.515096 0.000000 19 H 2.521924 3.076022 1.759125 0.000000 20 H 3.093793 2.539555 2.518989 3.060526 0.000000 21 H 2.577608 3.119849 3.062292 2.488235 1.765002 22 H 4.758814 4.780434 3.647101 3.591954 2.456642 23 H 4.649990 4.333026 2.523311 3.013337 2.447276 24 H 4.683606 3.349503 5.026007 6.011795 5.526360 21 22 23 24 21 H 0.000000 22 H 2.364966 0.000000 23 H 2.931091 1.626143 0.000000 24 H 6.455364 7.873585 7.125823 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.623016 1.634723 -0.290881 2 6 0 1.667622 0.678762 0.299037 3 6 0 2.307687 -0.694630 0.078919 4 8 0 3.345676 -1.027505 0.610982 5 6 0 0.277261 0.876128 -0.315914 6 6 0 -0.847139 0.104441 0.388101 7 6 0 -2.224774 0.371081 -0.231013 8 6 0 -3.355054 -0.399086 0.454171 9 7 0 -4.650241 -0.059193 -0.148908 10 8 0 1.651807 -1.494393 -0.788155 11 1 0 3.532622 1.499500 0.148908 12 1 0 2.324652 2.582269 -0.063565 13 1 0 1.588976 0.775512 1.397469 14 1 0 0.050378 1.951318 -0.269682 15 1 0 0.317842 0.614739 -1.378852 16 1 0 -0.868846 0.382550 1.452620 17 1 0 -0.633097 -0.971136 0.352194 18 1 0 -2.200260 0.100133 -1.297683 19 1 0 -2.461187 1.442367 -0.190955 20 1 0 -3.119733 -1.480165 0.435097 21 1 0 -3.398178 -0.110332 1.512713 22 1 0 -5.395943 -0.562022 0.330353 23 1 0 -4.668830 -0.389226 -1.113873 24 1 0 2.188710 -2.309210 -0.858643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8661254 0.4723699 0.4313024 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 545.8604348158 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.013903360 A.U. after 11 cycles Convg = 0.9176D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001585747 RMS 0.000249712 Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 1.66D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00239 0.00443 0.00754 Eigenvalues --- 0.00812 0.01198 0.02257 0.03362 0.03400 Eigenvalues --- 0.03559 0.03904 0.04269 0.04500 0.04558 Eigenvalues --- 0.04612 0.04689 0.04714 0.04741 0.05235 Eigenvalues --- 0.05506 0.07185 0.08291 0.08389 0.08602 Eigenvalues --- 0.09105 0.12186 0.12285 0.12555 0.12745 Eigenvalues --- 0.15904 0.15996 0.16017 0.16077 0.16730 Eigenvalues --- 0.18279 0.18502 0.21814 0.21888 0.22028 Eigenvalues --- 0.22876 0.24864 0.27185 0.27576 0.27813 Eigenvalues --- 0.27969 0.29861 0.33727 0.34284 0.34351 Eigenvalues --- 0.34373 0.34395 0.34446 0.34449 0.34573 Eigenvalues --- 0.34728 0.35137 0.35562 0.36838 0.43932 Eigenvalues --- 0.43943 0.43983 0.44007 0.58680 0.73022 Eigenvalues --- 1.021511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.02301 0.02399 0.01610 -0.19439 0.12981 DIIS coeff's: 0.00148 Cosine: 0.717 > 0.500 Length: 1.194 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00912945 RMS(Int)= 0.00005674 Iteration 2 RMS(Cart)= 0.00007186 RMS(Int)= 0.00002247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78672 -0.00038 -0.00070 -0.00120 -0.00190 2.78481 R2 1.92630 -0.00004 0.00002 -0.00017 -0.00015 1.92615 R3 1.92579 -0.00006 0.00006 -0.00022 -0.00016 1.92563 R4 2.89340 -0.00070 0.00042 -0.00179 -0.00137 2.89204 R5 2.89703 -0.00034 -0.00014 -0.00027 -0.00041 2.89662 R6 2.08907 0.00014 0.00009 0.00029 0.00037 2.08944 R7 2.29220 -0.00047 -0.00055 -0.00013 -0.00068 2.29152 R8 2.55051 0.00120 0.00136 0.00199 0.00334 2.55385 R9 2.90023 -0.00032 -0.00013 -0.00024 -0.00037 2.89986 R10 2.07840 -0.00003 0.00005 -0.00016 -0.00011 2.07829 R11 2.06992 0.00001 -0.00016 0.00024 0.00008 2.07001 R12 2.89830 -0.00009 -0.00010 -0.00012 -0.00023 2.89807 R13 2.07957 -0.00004 -0.00000 -0.00016 -0.00016 2.07942 R14 2.07351 0.00016 0.00013 -0.00018 -0.00005 2.07346 R15 2.89083 0.00006 0.00027 0.00008 0.00035 2.89118 R16 2.08025 -0.00001 0.00004 -0.00014 -0.00010 2.08015 R17 2.07453 -0.00006 -0.00002 -0.00011 -0.00013 2.07439 R18 2.77522 -0.00016 -0.00077 -0.00012 -0.00088 2.77434 R19 2.09109 -0.00003 -0.00005 0.00001 -0.00003 2.09106 R20 2.07504 0.00004 0.00010 -0.00005 0.00006 2.07510 R21 1.92585 -0.00009 0.00000 -0.00026 -0.00026 1.92559 R22 1.92754 -0.00004 0.00004 -0.00025 -0.00021 1.92733 R23 1.84881 -0.00159 0.00008 -0.00255 -0.00247 1.84634 A1 1.89603 0.00005 0.00035 0.00043 0.00078 1.89682 A2 1.90058 0.00005 0.00058 0.00016 0.00073 1.90131 A3 1.86331 0.00001 -0.00004 0.00081 0.00077 1.86408 A4 1.82671 0.00033 0.00057 0.00130 0.00185 1.82857 A5 1.92160 0.00006 0.00069 -0.00089 -0.00013 1.92146 A6 1.96800 -0.00009 -0.00065 0.00042 -0.00017 1.96783 A7 2.02299 -0.00049 -0.00132 0.00011 -0.00119 2.02180 A8 1.82460 0.00011 0.00027 0.00066 0.00086 1.82546 A9 1.89947 0.00007 0.00020 -0.00139 -0.00111 1.89835 A10 2.14221 0.00018 0.00035 0.00020 0.00056 2.14277 A11 2.00504 -0.00043 -0.00019 -0.00094 -0.00113 2.00391 A12 2.13534 0.00026 -0.00008 0.00102 0.00093 2.13627 A13 1.99952 -0.00061 -0.00079 -0.00042 -0.00120 1.99831 A14 1.87138 0.00020 0.00098 -0.00066 0.00032 1.87171 A15 1.90174 0.00020 -0.00028 0.00016 -0.00011 1.90163 A16 1.89772 0.00021 0.00090 -0.00078 0.00012 1.89784 A17 1.93082 0.00011 -0.00067 0.00087 0.00021 1.93103 A18 1.85638 -0.00007 -0.00005 0.00086 0.00082 1.85720 A19 1.96654 -0.00004 0.00019 -0.00033 -0.00014 1.96640 A20 1.90828 -0.00000 0.00022 -0.00062 -0.00039 1.90789 A21 1.91235 -0.00004 -0.00058 0.00041 -0.00017 1.91218 A22 1.90586 0.00001 0.00041 -0.00060 -0.00019 1.90567 A23 1.90967 0.00005 -0.00016 0.00036 0.00020 1.90987 A24 1.85796 0.00002 -0.00010 0.00085 0.00075 1.85870 A25 1.97723 -0.00012 0.00026 -0.00103 -0.00077 1.97646 A26 1.90536 0.00001 0.00011 -0.00003 0.00009 1.90545 A27 1.92662 0.00005 -0.00033 0.00071 0.00038 1.92700 A28 1.90344 0.00007 0.00002 0.00019 0.00022 1.90366 A29 1.89214 -0.00001 0.00004 -0.00043 -0.00039 1.89175 A30 1.85495 0.00000 -0.00013 0.00069 0.00056 1.85551 A31 1.92961 -0.00001 0.00004 0.00012 0.00019 1.92980 A32 1.90394 -0.00005 0.00011 -0.00129 -0.00113 1.90281 A33 1.90541 0.00003 0.00010 0.00034 0.00046 1.90587 A34 1.98951 -0.00002 -0.00081 0.00030 -0.00051 1.98900 A35 1.87588 0.00004 0.00061 0.00038 0.00099 1.87687 A36 1.85655 0.00001 -0.00012 0.00020 0.00009 1.85664 A37 1.91560 -0.00006 -0.00003 0.00026 0.00023 1.91583 A38 1.90676 0.00014 0.00039 0.00079 0.00119 1.90795 A39 1.84618 -0.00000 0.00021 0.00059 0.00082 1.84699 A40 1.84743 -0.00022 0.00086 -0.00035 0.00051 1.84794 D1 -0.97968 -0.00016 0.00066 0.00150 0.00211 -0.97756 D2 3.11804 0.00019 0.00143 0.00106 0.00246 3.12051 D3 0.99307 0.00012 0.00082 0.00320 0.00410 0.99717 D4 -3.00281 -0.00022 0.00020 0.00022 0.00037 -3.00244 D5 1.09491 0.00013 0.00097 -0.00022 0.00072 1.09563 D6 -1.03006 0.00006 0.00036 0.00192 0.00236 -1.02770 D7 1.14254 0.00005 -0.00038 -0.00889 -0.00926 1.13328 D8 -1.96302 -0.00040 -0.00506 -0.01739 -0.02249 -1.98551 D9 -3.02064 0.00008 0.00020 -0.00901 -0.00880 -3.02944 D10 0.15699 -0.00038 -0.00447 -0.01751 -0.02202 0.13496 D11 -0.93001 -0.00004 -0.00009 -0.01023 -0.01027 -0.94028 D12 2.24761 -0.00050 -0.00477 -0.01873 -0.02350 2.22412 D13 -2.96786 -0.00008 -0.01622 0.01167 -0.00455 -2.97241 D14 -0.86032 -0.00005 -0.01488 0.00996 -0.00492 -0.86525 D15 1.14213 0.00007 -0.01456 0.01070 -0.00386 1.13827 D16 1.24680 -0.00023 -0.01663 0.01058 -0.00605 1.24075 D17 -2.92884 -0.00020 -0.01529 0.00886 -0.00643 -2.93527 D18 -0.92639 -0.00008 -0.01497 0.00961 -0.00537 -0.93176 D19 -0.80266 -0.00010 -0.01627 0.01068 -0.00559 -0.80825 D20 1.30488 -0.00007 -0.01493 0.00896 -0.00597 1.29892 D21 -2.97585 0.00005 -0.01460 0.00970 -0.00490 -2.98075 D22 3.09931 0.00025 0.00114 0.00554 0.00661 3.10592 D23 -0.00640 -0.00020 -0.00372 -0.00291 -0.00656 -0.01296 D24 3.10657 0.00003 0.00286 -0.00221 0.00065 3.10721 D25 0.98390 0.00004 0.00204 -0.00079 0.00126 0.98516 D26 -1.04619 0.00004 0.00237 -0.00169 0.00068 -1.04550 D27 1.01363 0.00002 0.00148 -0.00054 0.00093 1.01456 D28 -1.10904 0.00003 0.00066 0.00089 0.00155 -1.10750 D29 -3.13913 0.00003 0.00099 -0.00001 0.00097 -3.13816 D30 -1.01890 -0.00008 0.00138 -0.00162 -0.00024 -1.01914 D31 -3.14157 -0.00007 0.00056 -0.00019 0.00037 -3.14120 D32 1.11153 -0.00007 0.00089 -0.00109 -0.00021 1.11132 D33 3.13457 0.00003 -0.00114 0.00432 0.00318 3.13776 D34 1.00989 0.00001 -0.00143 0.00479 0.00336 1.01326 D35 -1.02300 -0.00003 -0.00114 0.00356 0.00241 -1.02059 D36 -1.02457 0.00001 -0.00043 0.00289 0.00246 -1.02211 D37 3.13394 -0.00001 -0.00071 0.00335 0.00264 3.13657 D38 1.10104 -0.00005 -0.00043 0.00212 0.00169 1.10273 D39 1.00263 0.00008 -0.00041 0.00376 0.00336 1.00599 D40 -1.12205 0.00005 -0.00070 0.00423 0.00354 -1.11851 D41 3.12824 0.00002 -0.00041 0.00300 0.00259 3.13083 D42 3.10176 0.00004 0.00144 -0.00043 0.00101 3.10277 D43 -0.98045 -0.00003 0.00055 -0.00089 -0.00033 -0.98077 D44 1.04162 -0.00002 0.00057 -0.00117 -0.00060 1.04102 D45 -1.05567 0.00003 0.00178 -0.00102 0.00076 -1.05492 D46 1.14530 -0.00004 0.00089 -0.00147 -0.00058 1.14473 D47 -3.11581 -0.00003 0.00092 -0.00176 -0.00085 -3.11666 D48 0.95697 0.00006 0.00166 -0.00033 0.00132 0.95829 D49 -3.12524 -0.00000 0.00077 -0.00079 -0.00001 -3.12525 D50 -1.10317 -0.00000 0.00080 -0.00107 -0.00028 -1.10345 D51 -3.11884 0.00000 0.00105 0.00510 0.00613 -3.11271 D52 1.14746 -0.00004 0.00056 0.00380 0.00435 1.15180 D53 1.01215 0.00010 0.00135 0.00649 0.00786 1.02001 D54 -1.00474 0.00006 0.00086 0.00519 0.00608 -0.99867 D55 -1.04073 0.00006 0.00160 0.00581 0.00739 -1.03333 D56 -3.05761 0.00002 0.00111 0.00451 0.00561 -3.05201 Item Value Threshold Converged? Maximum Force 0.001586 0.002500 YES RMS Force 0.000250 0.001667 YES Maximum Displacement 0.057868 0.010000 NO RMS Displacement 0.009128 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.473661 0.000000 3 C 2.379843 1.530400 0.000000 4 O 2.899161 2.412802 1.212618 0.000000 5 C 2.464383 1.532826 2.595501 3.726760 0.000000 6 C 3.851328 2.579699 3.262519 4.345582 1.534538 7 C 5.009100 3.939199 4.660529 5.801436 2.553529 8 C 6.356616 5.137422 5.675533 6.728104 3.925346 9 N 7.468264 6.374932 6.983615 8.085900 5.017808 10 O 3.325789 2.429938 1.351441 2.247891 2.775481 11 H 1.019274 2.042729 2.514317 2.572323 3.346255 12 H 1.019002 2.045656 3.280217 3.809285 2.676744 13 H 2.157393 1.105683 2.101716 2.641199 2.159314 14 H 2.593595 2.135033 3.494630 4.527835 1.099782 15 H 2.742653 2.154128 2.792829 3.976185 1.095400 16 H 4.098223 2.800713 3.617292 4.520749 2.163937 17 H 4.216225 2.829609 2.957718 3.983054 2.164746 18 H 5.160554 4.224356 4.775649 5.969237 2.776825 19 H 5.088556 4.226224 5.227686 6.358331 2.798018 20 H 6.570201 5.250647 5.486906 6.478503 4.200954 21 H 6.520888 5.265696 5.903753 6.861393 4.220581 22 H 8.335725 7.169506 7.701978 8.754721 5.887420 23 H 7.614930 6.581088 7.080241 8.220346 5.170819 24 H 4.019196 3.245660 1.871778 2.270103 3.748158 6 7 8 9 10 6 C 0.000000 7 C 1.533594 0.000000 8 C 2.558219 1.529946 0.000000 9 N 3.843616 2.464640 1.468120 0.000000 10 O 3.166660 4.316049 5.244953 6.468883 0.000000 11 H 4.601607 5.878429 7.149469 8.334373 3.669738 12 H 4.051059 5.062475 6.436277 7.460530 4.204219 13 H 2.720462 4.165332 5.166270 6.479752 3.145038 14 H 2.156069 2.770479 4.199641 5.113798 3.833415 15 H 2.177098 2.800229 4.229017 5.162832 2.569810 16 H 1.100380 2.161473 2.788774 4.128601 3.832414 17 H 1.097228 2.162221 2.784109 4.149523 2.572488 18 H 2.161594 1.100766 2.157079 2.710524 4.183653 19 H 2.175089 1.097722 2.146012 2.655186 5.071281 20 H 2.769254 2.160738 1.106542 2.167791 4.892978 21 H 2.795600 2.156725 1.098096 2.081521 5.688004 22 H 4.596763 3.352797 2.050769 1.018980 7.169492 23 H 4.137398 2.710391 2.046026 1.019899 6.403528 24 H 4.048993 5.177628 5.976779 7.204388 0.977039 11 12 13 14 15 11 H 0.000000 12 H 1.636407 0.000000 13 H 2.421968 2.436052 0.000000 14 H 3.537894 2.371194 2.552014 0.000000 15 H 3.664891 3.100174 3.057397 1.757863 0.000000 16 H 4.724538 4.165852 2.488453 2.503384 3.078577 17 H 4.844078 4.641049 3.014187 3.064818 2.532729 18 H 6.075517 5.308596 4.698758 3.092924 2.573017 19 H 6.004011 4.923499 4.399414 2.563128 3.131970 20 H 7.291499 6.810699 5.306789 4.723304 4.416277 21 H 7.242882 6.518378 5.063124 4.392891 4.763859 22 H 9.163406 8.345865 7.187941 6.026435 6.080395 23 H 8.512629 7.676571 6.843763 5.339912 5.098378 24 H 4.174924 4.966325 3.862411 4.800658 3.512358 16 17 18 19 20 16 H 0.000000 17 H 1.760795 0.000000 18 H 3.068394 2.513830 0.000000 19 H 2.522533 3.076155 1.759397 0.000000 20 H 3.090459 2.539297 2.518115 3.059793 0.000000 21 H 2.575285 3.121284 3.062766 2.488545 1.765069 22 H 4.755387 4.781499 3.648424 3.590531 2.458536 23 H 4.650313 4.333474 2.526563 3.017545 2.445309 24 H 4.655645 3.315451 5.006705 5.992146 5.489315 21 22 23 24 21 H 0.000000 22 H 2.362840 0.000000 23 H 2.931605 1.626446 0.000000 24 H 6.420846 7.842254 7.099716 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.627081 1.634008 -0.288379 2 6 0 1.670687 0.678894 0.298767 3 6 0 2.304782 -0.695804 0.074596 4 8 0 3.346383 -1.031275 0.597060 5 6 0 0.280556 0.881463 -0.314468 6 6 0 -0.842779 0.104525 0.385027 7 6 0 -2.220804 0.374704 -0.231382 8 6 0 -3.350280 -0.397782 0.452929 9 7 0 -4.645971 -0.056471 -0.147125 10 8 0 1.628330 -1.500825 -0.774373 11 1 0 3.537525 1.494341 0.148090 12 1 0 2.331985 2.581637 -0.057550 13 1 0 1.591994 0.773501 1.397582 14 1 0 0.053735 1.956223 -0.260038 15 1 0 0.320857 0.627233 -1.379195 16 1 0 -0.863946 0.376147 1.451146 17 1 0 -0.628010 -0.970603 0.341643 18 1 0 -2.197904 0.107777 -1.299049 19 1 0 -2.456968 1.445774 -0.186337 20 1 0 -3.114456 -1.478625 0.428424 21 1 0 -3.391440 -0.113811 1.512873 22 1 0 -5.391522 -0.556300 0.335210 23 1 0 -4.668509 -0.386761 -1.111798 24 1 0 2.158213 -2.318495 -0.846784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8685000 0.4737341 0.4319438 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 546.1379110815 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.013935154 A.U. after 10 cycles Convg = 0.6079D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000411644 RMS 0.000084537 Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 5.06D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00230 0.00240 0.00425 0.00545 Eigenvalues --- 0.00767 0.00907 0.02902 0.03368 0.03415 Eigenvalues --- 0.03735 0.03957 0.04364 0.04475 0.04542 Eigenvalues --- 0.04621 0.04712 0.04741 0.04798 0.05193 Eigenvalues --- 0.05504 0.07226 0.08287 0.08380 0.08585 Eigenvalues --- 0.09105 0.12181 0.12286 0.12519 0.12742 Eigenvalues --- 0.15875 0.16000 0.16020 0.16060 0.16712 Eigenvalues --- 0.18285 0.19181 0.21816 0.21891 0.22044 Eigenvalues --- 0.22966 0.24993 0.27179 0.27561 0.27802 Eigenvalues --- 0.28043 0.31730 0.33767 0.34264 0.34336 Eigenvalues --- 0.34376 0.34396 0.34444 0.34479 0.34574 Eigenvalues --- 0.34925 0.35005 0.36014 0.36931 0.43930 Eigenvalues --- 0.43936 0.43980 0.44009 0.59187 0.70938 Eigenvalues --- 1.022641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.12628 0.09712 -0.15686 -0.02789 -0.05314 DIIS coeff's: 0.00751 0.00698 Cosine: 0.970 > 0.500 Length: 0.903 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00821570 RMS(Int)= 0.00006787 Iteration 2 RMS(Cart)= 0.00008039 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78481 0.00009 -0.00139 -0.00014 -0.00153 2.78328 R2 1.92615 -0.00000 -0.00006 -0.00007 -0.00013 1.92602 R3 1.92563 -0.00005 -0.00002 -0.00019 -0.00021 1.92542 R4 2.89204 -0.00020 0.00011 -0.00132 -0.00121 2.89082 R5 2.89662 0.00007 0.00023 0.00013 0.00036 2.89698 R6 2.08944 0.00012 0.00005 0.00052 0.00057 2.09001 R7 2.29152 -0.00029 -0.00095 0.00003 -0.00092 2.29060 R8 2.55385 -0.00003 0.00248 0.00097 0.00345 2.55730 R9 2.89986 -0.00005 0.00023 -0.00037 -0.00014 2.89972 R10 2.07829 -0.00001 -0.00000 -0.00008 -0.00008 2.07820 R11 2.07001 -0.00001 -0.00010 0.00007 -0.00003 2.06997 R12 2.89807 0.00002 -0.00004 0.00001 -0.00003 2.89804 R13 2.07942 0.00004 -0.00012 0.00008 -0.00003 2.07938 R14 2.07346 -0.00002 -0.00007 -0.00008 -0.00014 2.07332 R15 2.89118 0.00003 0.00035 0.00015 0.00050 2.89168 R16 2.08015 0.00000 -0.00007 -0.00003 -0.00010 2.08005 R17 2.07439 -0.00001 -0.00001 -0.00008 -0.00009 2.07430 R18 2.77434 0.00005 -0.00106 0.00017 -0.00089 2.77346 R19 2.09106 0.00002 -0.00001 0.00007 0.00006 2.09112 R20 2.07510 -0.00001 -0.00001 -0.00000 -0.00001 2.07509 R21 1.92559 -0.00001 -0.00008 -0.00013 -0.00020 1.92539 R22 1.92733 -0.00001 -0.00012 -0.00010 -0.00022 1.92711 R23 1.84634 -0.00041 -0.00105 -0.00119 -0.00225 1.84409 A1 1.89682 0.00004 0.00057 0.00054 0.00111 1.89792 A2 1.90131 0.00005 0.00042 0.00071 0.00113 1.90244 A3 1.86408 -0.00001 0.00035 0.00048 0.00082 1.86490 A4 1.82857 -0.00004 0.00045 0.00125 0.00170 1.83027 A5 1.92146 0.00001 0.00039 0.00013 0.00051 1.92197 A6 1.96783 0.00003 0.00041 -0.00054 -0.00014 1.96769 A7 2.02180 0.00010 -0.00106 0.00078 -0.00027 2.02152 A8 1.82546 -0.00004 -0.00049 0.00006 -0.00043 1.82503 A9 1.89835 -0.00006 0.00030 -0.00162 -0.00133 1.89702 A10 2.14277 0.00015 0.00101 -0.00010 0.00090 2.14367 A11 2.00391 0.00015 -0.00053 0.00003 -0.00050 2.00341 A12 2.13627 -0.00031 -0.00042 -0.00002 -0.00044 2.13583 A13 1.99831 -0.00004 -0.00007 -0.00065 -0.00072 1.99760 A14 1.87171 0.00002 0.00025 0.00002 0.00027 1.87198 A15 1.90163 0.00003 -0.00030 0.00060 0.00030 1.90192 A16 1.89784 -0.00003 0.00061 -0.00081 -0.00020 1.89764 A17 1.93103 0.00002 -0.00047 0.00062 0.00015 1.93119 A18 1.85720 -0.00001 0.00001 0.00025 0.00026 1.85746 A19 1.96640 -0.00003 0.00032 -0.00031 0.00001 1.96641 A20 1.90789 -0.00000 -0.00013 -0.00036 -0.00049 1.90740 A21 1.91218 0.00001 -0.00024 0.00012 -0.00013 1.91206 A22 1.90567 0.00001 0.00014 -0.00020 -0.00006 1.90562 A23 1.90987 0.00002 -0.00014 0.00028 0.00014 1.91001 A24 1.85870 0.00000 0.00005 0.00050 0.00055 1.85925 A25 1.97646 -0.00001 0.00010 -0.00053 -0.00044 1.97602 A26 1.90545 0.00000 0.00008 0.00010 0.00018 1.90563 A27 1.92700 0.00000 0.00008 0.00010 0.00019 1.92719 A28 1.90366 0.00001 -0.00029 0.00025 -0.00005 1.90361 A29 1.89175 0.00000 0.00008 -0.00021 -0.00013 1.89162 A30 1.85551 -0.00000 -0.00007 0.00035 0.00028 1.85579 A31 1.92980 0.00002 0.00035 0.00004 0.00039 1.93019 A32 1.90281 -0.00001 -0.00006 -0.00051 -0.00057 1.90223 A33 1.90587 0.00000 -0.00029 0.00036 0.00008 1.90595 A34 1.98900 0.00000 0.00012 -0.00036 -0.00024 1.98876 A35 1.87687 -0.00003 0.00019 0.00020 0.00039 1.87726 A36 1.85664 0.00001 -0.00036 0.00033 -0.00003 1.85661 A37 1.91583 -0.00000 0.00044 -0.00007 0.00037 1.91620 A38 1.90795 0.00003 0.00036 0.00063 0.00098 1.90894 A39 1.84699 -0.00002 0.00066 0.00002 0.00068 1.84767 A40 1.84794 -0.00030 0.00073 -0.00105 -0.00032 1.84762 D1 -0.97756 0.00010 0.00114 0.00568 0.00682 -0.97074 D2 3.12051 -0.00001 0.00190 0.00387 0.00577 3.12628 D3 0.99717 0.00004 0.00100 0.00622 0.00722 1.00439 D4 -3.00244 0.00007 0.00020 0.00443 0.00462 -2.99782 D5 1.09563 -0.00004 0.00096 0.00261 0.00357 1.09920 D6 -1.02770 0.00001 0.00006 0.00496 0.00502 -1.02269 D7 1.13328 -0.00027 -0.00500 -0.02093 -0.02593 1.10735 D8 -1.98551 -0.00009 -0.00682 -0.01705 -0.02388 -2.00938 D9 -3.02944 -0.00022 -0.00484 -0.01937 -0.02421 -3.05365 D10 0.13496 -0.00004 -0.00666 -0.01550 -0.02216 0.11280 D11 -0.94028 -0.00026 -0.00544 -0.02090 -0.02634 -0.96662 D12 2.22412 -0.00009 -0.00726 -0.01703 -0.02428 2.19983 D13 -2.97241 0.00004 -0.00608 0.00550 -0.00058 -2.97299 D14 -0.86525 0.00000 -0.00517 0.00408 -0.00109 -0.86634 D15 1.13827 0.00001 -0.00517 0.00468 -0.00050 1.13777 D16 1.24075 0.00001 -0.00623 0.00324 -0.00300 1.23775 D17 -2.93527 -0.00003 -0.00532 0.00182 -0.00350 -2.93877 D18 -0.93176 -0.00001 -0.00533 0.00242 -0.00291 -0.93467 D19 -0.80825 0.00004 -0.00515 0.00383 -0.00132 -0.80956 D20 1.29892 0.00000 -0.00424 0.00241 -0.00182 1.29709 D21 -2.98075 0.00002 -0.00425 0.00301 -0.00123 -2.98199 D22 3.10592 -0.00003 -0.00065 0.00042 -0.00023 3.10569 D23 -0.01296 0.00014 -0.00249 0.00428 0.00179 -0.01117 D24 3.10721 -0.00003 0.00450 -0.00456 -0.00006 3.10715 D25 0.98516 -0.00002 0.00420 -0.00386 0.00035 0.98550 D26 -1.04550 -0.00002 0.00436 -0.00432 0.00004 -1.04547 D27 1.01456 -0.00002 0.00379 -0.00359 0.00020 1.01476 D28 -1.10750 -0.00000 0.00349 -0.00288 0.00061 -1.10689 D29 -3.13816 -0.00001 0.00365 -0.00335 0.00030 -3.13786 D30 -1.01914 -0.00000 0.00367 -0.00376 -0.00009 -1.01923 D31 -3.14120 0.00001 0.00338 -0.00305 0.00032 -3.14088 D32 1.11132 0.00001 0.00353 -0.00352 0.00001 1.11134 D33 3.13776 0.00002 -0.00194 0.00473 0.00279 3.14054 D34 1.01326 0.00001 -0.00169 0.00470 0.00301 1.01627 D35 -1.02059 0.00001 -0.00171 0.00416 0.00245 -1.01813 D36 -1.02211 -0.00000 -0.00180 0.00393 0.00213 -1.01998 D37 3.13657 -0.00001 -0.00155 0.00390 0.00236 3.13893 D38 1.10273 -0.00001 -0.00156 0.00336 0.00180 1.10453 D39 1.00599 0.00002 -0.00174 0.00459 0.00284 1.00883 D40 -1.11851 0.00001 -0.00149 0.00456 0.00306 -1.11545 D41 3.13083 0.00001 -0.00151 0.00401 0.00251 3.13333 D42 3.10277 -0.00001 -0.00028 0.00172 0.00143 3.10420 D43 -0.98077 0.00000 0.00006 0.00092 0.00098 -0.97979 D44 1.04102 0.00001 -0.00055 0.00123 0.00068 1.04170 D45 -1.05492 -0.00001 -0.00033 0.00166 0.00134 -1.05358 D46 1.14473 0.00001 0.00002 0.00087 0.00089 1.14562 D47 -3.11666 0.00001 -0.00059 0.00117 0.00058 -3.11608 D48 0.95829 -0.00001 -0.00052 0.00209 0.00158 0.95987 D49 -3.12525 0.00001 -0.00017 0.00130 0.00113 -3.12412 D50 -1.10345 0.00001 -0.00078 0.00161 0.00082 -1.10263 D51 -3.11271 0.00002 0.00405 0.00366 0.00771 -3.10500 D52 1.15180 0.00002 0.00281 0.00332 0.00612 1.15793 D53 1.02001 0.00001 0.00378 0.00457 0.00834 1.02835 D54 -0.99867 0.00001 0.00254 0.00423 0.00676 -0.99191 D55 -1.03333 0.00002 0.00401 0.00425 0.00826 -1.02507 D56 -3.05201 0.00002 0.00277 0.00390 0.00668 -3.04533 Item Value Threshold Converged? Maximum Force 0.000412 0.002500 YES RMS Force 0.000085 0.001667 YES Maximum Displacement 0.044624 0.010000 NO RMS Displacement 0.008217 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472849 0.000000 3 C 2.380251 1.529757 0.000000 4 O 2.888805 2.412390 1.212132 0.000000 5 C 2.464320 1.533018 2.594898 3.727043 0.000000 6 C 3.850636 2.579205 3.259549 4.351243 1.534464 7 C 5.009068 3.938941 4.658230 5.805768 2.553462 8 C 6.356017 5.136752 5.672841 6.735774 3.925286 9 N 7.468403 6.374511 6.980890 8.091792 5.017908 10 O 3.338708 2.430495 1.353267 2.248825 2.772949 11 H 1.019206 2.042735 2.512868 2.558343 3.346648 12 H 1.018890 2.045641 3.280360 3.800311 2.679206 13 H 2.156815 1.105986 2.101046 2.649633 2.158716 14 H 2.594584 2.135372 3.494423 4.527279 1.099738 15 H 2.742846 2.154503 2.793757 3.972659 1.095382 16 H 4.096892 2.799700 3.613387 4.529382 2.163499 17 H 4.214796 2.828756 2.953911 3.989973 2.164533 18 H 5.162463 4.225402 4.774665 5.971277 2.778269 19 H 5.088079 4.225559 5.225230 6.361312 2.797023 20 H 6.569060 5.249327 5.483491 6.486413 4.200715 21 H 6.519090 5.264388 5.900615 6.871293 4.219810 22 H 8.334932 7.168531 7.699975 8.762989 5.887199 23 H 7.620072 6.584456 7.080298 8.226504 5.175349 24 H 4.028330 3.244876 1.872287 2.270617 3.744730 6 7 8 9 10 6 C 0.000000 7 C 1.533576 0.000000 8 C 2.558059 1.530212 0.000000 9 N 3.843369 2.464812 1.467651 0.000000 10 O 3.148237 4.300748 5.224160 6.450343 0.000000 11 H 4.601583 5.878876 7.149381 8.334906 3.679909 12 H 4.052872 5.065573 6.438163 7.463864 4.215536 13 H 2.719111 4.163803 5.163702 6.477503 3.137630 14 H 2.155827 2.770312 4.198725 5.113725 3.833712 15 H 2.177129 2.800328 4.230044 5.163631 2.576942 16 H 1.100362 2.161403 2.787449 4.127837 3.810779 17 H 1.097154 2.162255 2.785144 4.149500 2.546244 18 H 2.161672 1.100713 2.157238 2.710211 4.173675 19 H 2.175173 1.097674 2.146115 2.656136 5.059047 20 H 2.768062 2.160567 1.106572 2.167234 4.868920 21 H 2.795733 2.157010 1.098088 2.081395 5.665039 22 H 4.596314 3.352911 2.050529 1.018873 7.150806 23 H 4.139681 2.714134 2.046205 1.019782 6.389452 24 H 4.033254 5.163385 5.957718 7.186463 0.975850 11 12 13 14 15 11 H 0.000000 12 H 1.636761 0.000000 13 H 2.424627 2.434503 0.000000 14 H 3.540256 2.375156 2.550719 0.000000 15 H 3.664025 3.103107 3.057307 1.757984 0.000000 16 H 4.725002 4.166364 2.486205 2.502467 3.078310 17 H 4.842437 4.641878 3.013281 3.064492 2.532641 18 H 6.076811 5.314206 4.698532 3.095116 2.574804 19 H 6.004836 4.926373 4.397672 2.561975 3.130431 20 H 7.290110 6.811819 5.303383 4.722301 4.417847 21 H 7.242444 6.518337 5.059845 4.390518 4.764109 22 H 9.163026 8.347117 7.184122 6.024597 6.082271 23 H 8.517139 7.685817 6.844920 5.345665 5.103948 24 H 4.181795 4.974207 3.856238 4.799450 3.515643 16 17 18 19 20 16 H 0.000000 17 H 1.761082 0.000000 18 H 3.068386 2.512843 0.000000 19 H 2.523273 3.076211 1.759503 0.000000 20 H 3.087454 2.539339 2.518165 3.059600 0.000000 21 H 2.574176 3.123496 3.062919 2.488394 1.765070 22 H 4.752692 4.783074 3.649946 3.589370 2.460982 23 H 4.651641 4.334015 2.530427 3.023501 2.443194 24 H 4.636977 3.293821 4.996297 5.980240 5.467219 21 22 23 24 21 H 0.000000 22 H 2.359988 0.000000 23 H 2.931609 1.626683 0.000000 24 H 6.400236 7.824929 7.084947 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.629439 1.633219 -0.286338 2 6 0 1.672114 0.678648 0.298133 3 6 0 2.303346 -0.696778 0.074736 4 8 0 3.356148 -1.025981 0.577226 5 6 0 0.282213 0.883181 -0.315453 6 6 0 -0.841052 0.104907 0.382507 7 6 0 -2.219103 0.376405 -0.233218 8 6 0 -3.348836 -0.394857 0.452643 9 7 0 -4.644406 -0.054636 -0.147146 10 8 0 1.609905 -1.511428 -0.754008 11 1 0 3.541072 1.488964 0.145978 12 1 0 2.337989 2.580956 -0.051843 13 1 0 1.591682 0.772598 1.397182 14 1 0 0.055384 1.957765 -0.258516 15 1 0 0.322598 0.631175 -1.380687 16 1 0 -0.861976 0.374992 1.449003 17 1 0 -0.626189 -0.970036 0.336927 18 1 0 -2.197393 0.108814 -1.300688 19 1 0 -2.454310 1.447643 -0.188311 20 1 0 -3.112957 -1.475740 0.429077 21 1 0 -3.389290 -0.109840 1.512325 22 1 0 -5.390590 -0.547825 0.340784 23 1 0 -4.670536 -0.391230 -1.109422 24 1 0 2.138765 -2.328084 -0.829261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8779243 0.4742640 0.4319065 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 546.2847933556 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.013953628 A.U. after 10 cycles Convg = 0.5442D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001202870 RMS 0.000180141 Step number 8 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 6.53D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00198 0.00230 0.00235 0.00254 0.00549 Eigenvalues --- 0.00797 0.00873 0.03067 0.03373 0.03408 Eigenvalues --- 0.03608 0.03936 0.04374 0.04517 0.04528 Eigenvalues --- 0.04643 0.04713 0.04738 0.04791 0.05296 Eigenvalues --- 0.05506 0.07219 0.08292 0.08376 0.08587 Eigenvalues --- 0.09106 0.12180 0.12283 0.12546 0.12750 Eigenvalues --- 0.15894 0.16002 0.16024 0.16075 0.16766 Eigenvalues --- 0.18357 0.19525 0.21844 0.21891 0.22034 Eigenvalues --- 0.23099 0.25703 0.27185 0.27523 0.27822 Eigenvalues --- 0.28183 0.31806 0.34071 0.34263 0.34338 Eigenvalues --- 0.34378 0.34398 0.34444 0.34481 0.34584 Eigenvalues --- 0.34875 0.35582 0.36072 0.38917 0.43932 Eigenvalues --- 0.43938 0.44002 0.44045 0.62326 0.94808 Eigenvalues --- 1.021081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.29157 0.22317 -0.47739 -0.00285 -0.03673 DIIS coeff's: 0.03703 -0.04000 0.00520 Cosine: 0.922 > 0.500 Length: 0.977 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01279524 RMS(Int)= 0.00016145 Iteration 2 RMS(Cart)= 0.00023903 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78328 0.00026 -0.00181 -0.00009 -0.00190 2.78138 R2 1.92602 -0.00001 -0.00011 -0.00010 -0.00021 1.92581 R3 1.92542 -0.00003 -0.00011 -0.00021 -0.00032 1.92511 R4 2.89082 0.00019 -0.00079 -0.00066 -0.00145 2.88938 R5 2.89698 0.00017 0.00009 0.00096 0.00105 2.89803 R6 2.09001 0.00013 0.00035 0.00060 0.00095 2.09096 R7 2.29060 0.00020 -0.00108 0.00024 -0.00084 2.28975 R8 2.55730 -0.00120 0.00315 0.00058 0.00373 2.56103 R9 2.89972 0.00013 -0.00001 0.00032 0.00031 2.90003 R10 2.07820 -0.00000 -0.00007 -0.00007 -0.00014 2.07807 R11 2.06997 0.00002 0.00000 -0.00005 -0.00005 2.06992 R12 2.89804 0.00005 -0.00011 0.00023 0.00012 2.89816 R13 2.07938 0.00008 -0.00009 0.00013 0.00004 2.07942 R14 2.07332 -0.00013 -0.00023 -0.00015 -0.00038 2.07294 R15 2.89168 -0.00006 0.00047 0.00011 0.00058 2.89226 R16 2.08005 0.00002 -0.00009 -0.00005 -0.00014 2.07991 R17 2.07430 0.00002 -0.00010 0.00002 -0.00007 2.07423 R18 2.77346 0.00026 -0.00109 0.00026 -0.00083 2.77262 R19 2.09112 0.00003 -0.00003 0.00010 0.00007 2.09119 R20 2.07509 -0.00002 0.00003 -0.00012 -0.00009 2.07500 R21 1.92539 0.00004 -0.00019 0.00001 -0.00018 1.92521 R22 1.92711 0.00003 -0.00018 -0.00007 -0.00025 1.92686 R23 1.84409 0.00067 -0.00229 -0.00020 -0.00248 1.84161 A1 1.89792 -0.00007 0.00087 0.00010 0.00096 1.89889 A2 1.90244 -0.00005 0.00090 0.00006 0.00096 1.90340 A3 1.86490 0.00005 0.00066 0.00072 0.00137 1.86627 A4 1.83027 -0.00036 0.00122 -0.00002 0.00120 1.83147 A5 1.92197 -0.00003 0.00016 0.00054 0.00066 1.92263 A6 1.96769 0.00012 -0.00018 -0.00026 -0.00046 1.96723 A7 2.02152 0.00051 -0.00033 0.00148 0.00115 2.02267 A8 1.82503 -0.00004 0.00025 -0.00050 -0.00023 1.82480 A9 1.89702 -0.00018 -0.00099 -0.00123 -0.00226 1.89476 A10 2.14367 0.00000 0.00096 -0.00009 0.00085 2.14452 A11 2.00341 0.00048 -0.00027 0.00084 0.00055 2.00396 A12 2.13583 -0.00049 -0.00056 -0.00068 -0.00127 2.13456 A13 1.99760 0.00040 -0.00028 0.00057 0.00028 1.99788 A14 1.87198 -0.00014 -0.00013 -0.00018 -0.00031 1.87167 A15 1.90192 -0.00013 0.00001 0.00053 0.00053 1.90246 A16 1.89764 -0.00018 -0.00044 -0.00044 -0.00088 1.89677 A17 1.93119 -0.00002 0.00050 -0.00003 0.00047 1.93166 A18 1.85746 0.00005 0.00038 -0.00054 -0.00017 1.85729 A19 1.96641 -0.00007 0.00001 0.00006 0.00007 1.96648 A20 1.90740 0.00002 -0.00037 -0.00027 -0.00064 1.90676 A21 1.91206 0.00006 -0.00011 0.00033 0.00022 1.91228 A22 1.90562 -0.00000 -0.00019 0.00007 -0.00012 1.90549 A23 1.91001 0.00001 0.00013 -0.00011 0.00002 1.91003 A24 1.85925 -0.00002 0.00057 -0.00010 0.00047 1.85972 A25 1.97602 0.00003 -0.00040 0.00002 -0.00038 1.97564 A26 1.90563 -0.00001 0.00009 0.00013 0.00022 1.90585 A27 1.92719 -0.00000 0.00029 -0.00011 0.00018 1.92737 A28 1.90361 -0.00001 0.00003 -0.00031 -0.00029 1.90333 A29 1.89162 -0.00001 -0.00023 0.00031 0.00008 1.89171 A30 1.85579 -0.00001 0.00026 -0.00005 0.00021 1.85600 A31 1.93019 -0.00001 0.00035 0.00020 0.00053 1.93073 A32 1.90223 0.00002 -0.00067 0.00036 -0.00032 1.90191 A33 1.90595 0.00001 0.00014 -0.00021 -0.00008 1.90587 A34 1.98876 0.00003 -0.00030 0.00003 -0.00027 1.98848 A35 1.87726 -0.00004 0.00066 -0.00052 0.00014 1.87740 A36 1.85661 -0.00000 -0.00012 0.00010 -0.00001 1.85660 A37 1.91620 0.00001 0.00031 0.00006 0.00037 1.91656 A38 1.90894 -0.00003 0.00099 -0.00010 0.00089 1.90983 A39 1.84767 -0.00003 0.00079 -0.00009 0.00069 1.84837 A40 1.84762 -0.00030 0.00040 -0.00048 -0.00008 1.84754 D1 -0.97074 0.00023 0.00349 0.01015 0.01365 -0.95710 D2 3.12628 -0.00014 0.00304 0.00804 0.01110 3.13738 D3 1.00439 0.00003 0.00444 0.00942 0.01384 1.01823 D4 -2.99782 0.00024 0.00175 0.00920 0.01096 -2.98686 D5 1.09920 -0.00014 0.00130 0.00710 0.00841 1.10762 D6 -1.02269 0.00004 0.00270 0.00848 0.01115 -1.01153 D7 1.10735 -0.00013 -0.01387 -0.02276 -0.03663 1.07072 D8 -2.00938 -0.00013 -0.01761 -0.02589 -0.04349 -2.05288 D9 -3.05365 -0.00012 -0.01302 -0.02119 -0.03421 -3.08786 D10 0.11280 -0.00012 -0.01676 -0.02432 -0.04107 0.07173 D11 -0.96662 -0.00009 -0.01430 -0.02223 -0.03654 -1.00316 D12 2.19983 -0.00009 -0.01804 -0.02536 -0.04340 2.15643 D13 -2.97299 0.00011 0.00594 0.00834 0.01428 -2.95871 D14 -0.86634 0.00003 0.00512 0.00801 0.01313 -0.85321 D15 1.13777 -0.00005 0.00549 0.00755 0.01303 1.15080 D16 1.23775 0.00025 0.00448 0.00695 0.01143 1.24918 D17 -2.93877 0.00017 0.00365 0.00662 0.01027 -2.92850 D18 -0.93467 0.00009 0.00402 0.00616 0.01018 -0.92449 D19 -0.80956 0.00012 0.00508 0.00754 0.01263 -0.79694 D20 1.29709 0.00004 0.00426 0.00722 0.01147 1.30857 D21 -2.98199 -0.00004 0.00463 0.00675 0.01138 -2.97061 D22 3.10569 0.00008 0.00139 0.00434 0.00575 3.11143 D23 -0.01117 0.00007 -0.00230 0.00121 -0.00111 -0.01228 D24 3.10715 -0.00008 -0.00052 0.00053 0.00001 3.10716 D25 0.98550 -0.00005 -0.00002 0.00059 0.00057 0.98607 D26 -1.04547 -0.00007 -0.00043 0.00067 0.00024 -1.04523 D27 1.01476 -0.00003 0.00014 0.00070 0.00085 1.01561 D28 -1.10689 0.00000 0.00065 0.00076 0.00141 -1.10547 D29 -3.13786 -0.00002 0.00024 0.00085 0.00108 -3.13677 D30 -1.01923 0.00003 -0.00033 0.00164 0.00131 -1.01792 D31 -3.14088 0.00007 0.00017 0.00170 0.00187 -3.13901 D32 1.11134 0.00004 -0.00024 0.00178 0.00154 1.11288 D33 3.14054 0.00002 0.00218 -0.00058 0.00160 -3.14105 D34 1.01627 0.00001 0.00234 -0.00029 0.00206 1.01833 D35 -1.01813 0.00003 0.00181 -0.00024 0.00157 -1.01656 D36 -1.01998 -0.00000 0.00157 -0.00083 0.00074 -1.01924 D37 3.13893 -0.00001 0.00174 -0.00054 0.00120 3.14013 D38 1.10453 0.00001 0.00121 -0.00049 0.00072 1.10525 D39 1.00883 -0.00002 0.00221 -0.00097 0.00125 1.01007 D40 -1.11545 -0.00003 0.00238 -0.00067 0.00171 -1.11374 D41 3.13333 -0.00001 0.00185 -0.00063 0.00122 3.13456 D42 3.10420 -0.00003 0.00120 0.00070 0.00190 3.10610 D43 -0.97979 0.00002 0.00056 0.00114 0.00169 -0.97810 D44 1.04170 0.00003 0.00011 0.00135 0.00146 1.04316 D45 -1.05358 -0.00002 0.00107 0.00065 0.00172 -1.05186 D46 1.14562 0.00002 0.00042 0.00109 0.00151 1.14713 D47 -3.11608 0.00003 -0.00002 0.00130 0.00128 -3.11480 D48 0.95987 -0.00004 0.00126 0.00060 0.00186 0.96173 D49 -3.12412 0.00000 0.00062 0.00104 0.00165 -3.12246 D50 -1.10263 0.00001 0.00017 0.00125 0.00142 -1.10120 D51 -3.10500 -0.00000 0.00632 0.00375 0.01008 -3.09493 D52 1.15793 0.00004 0.00465 0.00387 0.00853 1.16645 D53 1.02835 -0.00004 0.00721 0.00309 0.01029 1.03864 D54 -0.99191 0.00000 0.00553 0.00322 0.00874 -0.98317 D55 -1.02507 -0.00003 0.00708 0.00329 0.01037 -1.01470 D56 -3.04533 0.00001 0.00540 0.00342 0.00882 -3.03651 Item Value Threshold Converged? Maximum Force 0.001203 0.002500 YES RMS Force 0.000180 0.001667 YES Maximum Displacement 0.083490 0.010000 NO RMS Displacement 0.012797 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471844 0.000000 3 C 2.379949 1.528992 0.000000 4 O 2.873060 2.411866 1.211686 0.000000 5 C 2.464531 1.533572 2.595652 3.728471 0.000000 6 C 3.849550 2.580046 3.267469 4.369479 1.534631 7 C 5.008443 3.939827 4.664386 5.820243 2.553713 8 C 6.354657 5.137570 5.682372 6.759337 3.925604 9 N 7.467731 6.375540 6.988450 8.111160 5.018524 10 O 3.360657 2.431882 1.355240 2.249415 2.773103 11 H 1.019095 2.042439 2.507315 2.534577 3.347230 12 H 1.018722 2.045295 3.279368 3.785105 2.683969 13 H 2.156000 1.106491 2.100564 2.661837 2.157892 14 H 2.589376 2.135567 3.493615 4.525529 1.099665 15 H 2.750003 2.155360 2.791326 3.964647 1.095354 16 H 4.090687 2.800188 3.623782 4.555880 2.163189 17 H 4.217346 2.829576 2.964452 4.013372 2.164694 18 H 5.166855 4.227062 4.778586 5.978858 2.779602 19 H 5.084051 4.226090 5.229501 6.372254 2.796711 20 H 6.569363 5.249237 5.493452 6.512038 4.200553 21 H 6.514350 5.265223 5.912377 6.901003 4.219844 22 H 8.332937 7.168979 7.710139 8.787614 5.887372 23 H 7.627437 6.589694 7.088961 8.243570 5.181164 24 H 4.045593 3.244691 1.872993 2.270685 3.743759 6 7 8 9 10 6 C 0.000000 7 C 1.533641 0.000000 8 C 2.558049 1.530518 0.000000 9 N 3.843372 2.465160 1.467209 0.000000 10 O 3.138509 4.293311 5.212969 6.440315 0.000000 11 H 4.601717 5.879243 7.149286 8.335334 3.694107 12 H 4.050732 5.066419 6.435138 7.463747 4.235309 13 H 2.713142 4.159693 5.157056 6.472590 3.124300 14 H 2.155267 2.770147 4.198064 5.114248 3.835610 15 H 2.177595 2.800419 4.230993 5.164231 2.584873 16 H 1.100382 2.161384 2.786861 4.127786 3.798754 17 H 1.096953 2.162177 2.785478 4.148947 2.531844 18 H 2.161837 1.100639 2.157241 2.709707 4.169839 19 H 2.175333 1.097636 2.146416 2.657611 5.053530 20 H 2.766940 2.160626 1.106611 2.166687 4.855149 21 H 2.796216 2.157187 1.098042 2.081081 5.652836 22 H 4.596004 3.353107 2.050319 1.018777 7.141931 23 H 4.142791 2.719113 2.046333 1.019651 6.383003 24 H 4.028147 5.158995 5.952023 7.180350 0.974536 11 12 13 14 15 11 H 0.000000 12 H 1.637367 0.000000 13 H 2.429096 2.430347 0.000000 14 H 3.539196 2.376303 2.554153 0.000000 15 H 3.667071 3.118700 3.056546 1.757793 0.000000 16 H 4.722930 4.154718 2.480240 2.500749 3.078324 17 H 4.843907 4.642220 3.003679 3.064022 2.533835 18 H 6.079693 5.323490 4.695103 3.096960 2.576160 19 H 6.003750 4.924690 4.396685 2.561265 3.129026 20 H 7.290073 6.809732 5.293103 4.721264 4.419349 21 H 7.240898 6.508849 5.053655 4.388674 4.764671 22 H 9.162289 8.343049 7.176590 6.022928 6.084146 23 H 8.523579 7.696607 6.843364 5.353160 5.110195 24 H 4.191651 4.989409 3.844637 4.799313 3.518557 16 17 18 19 20 16 H 0.000000 17 H 1.761246 0.000000 18 H 3.068437 2.512308 0.000000 19 H 2.523641 3.076154 1.759549 0.000000 20 H 3.085233 2.538592 2.518504 3.059691 0.000000 21 H 2.574102 3.125047 3.062837 2.488082 1.765058 22 H 4.750358 4.784256 3.651769 3.588074 2.464104 23 H 4.654088 4.334378 2.535381 3.031575 2.440351 24 H 4.630965 3.287075 4.993283 5.976407 5.460206 21 22 23 24 21 H 0.000000 22 H 2.356174 0.000000 23 H 2.931319 1.626928 0.000000 24 H 6.394753 7.821672 7.080439 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.626428 1.637054 -0.282386 2 6 0 1.671788 0.676963 0.294862 3 6 0 2.309465 -0.694824 0.072633 4 8 0 3.378452 -1.008155 0.549363 5 6 0 0.282239 0.877382 -0.322250 6 6 0 -0.843009 0.106946 0.381551 7 6 0 -2.220049 0.374425 -0.238346 8 6 0 -3.351692 -0.387728 0.455189 9 7 0 -4.646016 -0.054410 -0.150058 10 8 0 1.596595 -1.531890 -0.719714 11 1 0 3.539966 1.488608 0.144190 12 1 0 2.335509 2.582539 -0.039034 13 1 0 1.585541 0.768683 1.394166 14 1 0 0.056354 1.952529 -0.274305 15 1 0 0.323166 0.616795 -1.385369 16 1 0 -0.864745 0.387795 1.445267 17 1 0 -0.629595 -0.968476 0.346532 18 1 0 -2.198247 0.095024 -1.302708 19 1 0 -2.453462 1.446443 -0.205190 20 1 0 -3.116417 -1.468989 0.444773 21 1 0 -3.393231 -0.090114 1.511312 22 1 0 -5.394042 -0.533572 0.348707 23 1 0 -4.675091 -0.409447 -1.105459 24 1 0 2.128578 -2.344955 -0.794806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8933586 0.4737694 0.4308944 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 546.2298711237 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.013982480 A.U. after 11 cycles Convg = 0.6012D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002503672 RMS 0.000328913 Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 1.10D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00063 0.00230 0.00231 0.00244 0.00526 Eigenvalues --- 0.00808 0.00881 0.03312 0.03375 0.03428 Eigenvalues --- 0.03753 0.03997 0.04371 0.04508 0.04541 Eigenvalues --- 0.04697 0.04717 0.04743 0.04827 0.05346 Eigenvalues --- 0.05509 0.07239 0.08291 0.08373 0.08602 Eigenvalues --- 0.09112 0.12182 0.12294 0.12591 0.12758 Eigenvalues --- 0.15882 0.16024 0.16052 0.16094 0.16864 Eigenvalues --- 0.18468 0.19245 0.21884 0.21893 0.22048 Eigenvalues --- 0.23080 0.25428 0.27247 0.27554 0.27825 Eigenvalues --- 0.28204 0.30911 0.34128 0.34281 0.34349 Eigenvalues --- 0.34383 0.34398 0.34443 0.34471 0.34606 Eigenvalues --- 0.34859 0.35738 0.36086 0.38959 0.43936 Eigenvalues --- 0.43950 0.44013 0.44061 0.62419 1.01407 Eigenvalues --- 1.574301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.66759 -0.04417 -0.19771 -0.49665 0.09097 DIIS coeff's: -0.03376 0.04486 -0.03513 0.00400 Cosine: 0.935 > 0.410 Length: 0.992 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02913245 RMS(Int)= 0.00082119 Iteration 2 RMS(Cart)= 0.00120935 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78138 0.00055 -0.00305 -0.00041 -0.00346 2.77792 R2 1.92581 -0.00000 -0.00025 -0.00017 -0.00042 1.92539 R3 1.92511 0.00001 -0.00035 -0.00024 -0.00059 1.92452 R4 2.88938 0.00049 -0.00208 -0.00075 -0.00283 2.88655 R5 2.89803 0.00009 0.00086 0.00119 0.00205 2.90008 R6 2.09096 0.00008 0.00115 0.00091 0.00206 2.09302 R7 2.28975 0.00068 -0.00167 0.00028 -0.00139 2.28837 R8 2.56103 -0.00250 0.00563 0.00075 0.00638 2.56742 R9 2.90003 0.00010 0.00012 0.00044 0.00056 2.90059 R10 2.07807 -0.00000 -0.00018 -0.00015 -0.00033 2.07774 R11 2.06992 0.00006 -0.00003 0.00000 -0.00003 2.06989 R12 2.89816 0.00002 -0.00001 0.00021 0.00021 2.89837 R13 2.07942 0.00009 -0.00002 0.00014 0.00012 2.07954 R14 2.07294 -0.00010 -0.00054 -0.00025 -0.00079 2.07215 R15 2.89226 -0.00018 0.00095 0.00005 0.00100 2.89326 R16 2.07991 0.00005 -0.00018 -0.00004 -0.00022 2.07969 R17 2.07423 0.00004 -0.00018 0.00002 -0.00016 2.07407 R18 2.77262 0.00047 -0.00163 0.00028 -0.00136 2.77127 R19 2.09119 0.00002 0.00001 0.00005 0.00006 2.09125 R20 2.07500 0.00000 -0.00001 -0.00011 -0.00012 2.07488 R21 1.92521 0.00008 -0.00033 0.00002 -0.00031 1.92490 R22 1.92686 0.00009 -0.00033 -0.00005 -0.00039 1.92647 R23 1.84161 0.00185 -0.00427 -0.00020 -0.00447 1.83713 A1 1.89889 -0.00018 0.00166 -0.00036 0.00130 1.90018 A2 1.90340 -0.00005 0.00184 0.00029 0.00213 1.90552 A3 1.86627 0.00007 0.00162 0.00114 0.00275 1.86902 A4 1.83147 -0.00031 0.00236 0.00071 0.00305 1.83452 A5 1.92263 -0.00012 0.00070 0.00036 0.00103 1.92366 A6 1.96723 0.00016 -0.00100 -0.00023 -0.00125 1.96598 A7 2.02267 0.00052 0.00089 0.00179 0.00267 2.02534 A8 1.82480 -0.00012 0.00029 -0.00100 -0.00069 1.82411 A9 1.89476 -0.00011 -0.00310 -0.00160 -0.00472 1.89005 A10 2.14452 -0.00007 0.00143 -0.00003 0.00136 2.14588 A11 2.00396 0.00043 0.00049 0.00118 0.00163 2.00559 A12 2.13456 -0.00036 -0.00177 -0.00106 -0.00287 2.13169 A13 1.99788 0.00051 -0.00019 0.00126 0.00107 1.99895 A14 1.87167 -0.00022 -0.00034 -0.00073 -0.00107 1.87059 A15 1.90246 -0.00015 0.00057 0.00063 0.00119 1.90365 A16 1.89677 -0.00016 -0.00147 -0.00040 -0.00187 1.89490 A17 1.93166 -0.00007 0.00113 -0.00007 0.00106 1.93272 A18 1.85729 0.00005 0.00027 -0.00088 -0.00061 1.85668 A19 1.96648 -0.00013 -0.00004 -0.00005 -0.00009 1.96639 A20 1.90676 0.00005 -0.00084 -0.00037 -0.00121 1.90555 A21 1.91228 0.00008 0.00004 0.00060 0.00064 1.91292 A22 1.90549 0.00001 -0.00032 0.00000 -0.00032 1.90517 A23 1.91003 0.00004 0.00020 0.00000 0.00020 1.91024 A24 1.85972 -0.00005 0.00102 -0.00019 0.00083 1.86055 A25 1.97564 0.00005 -0.00075 -0.00001 -0.00075 1.97489 A26 1.90585 -0.00003 0.00027 0.00013 0.00040 1.90624 A27 1.92737 0.00001 0.00036 -0.00002 0.00034 1.92770 A28 1.90333 0.00001 -0.00005 -0.00027 -0.00032 1.90301 A29 1.89171 -0.00002 -0.00023 0.00028 0.00005 1.89176 A30 1.85600 -0.00002 0.00046 -0.00012 0.00034 1.85634 A31 1.93073 -0.00008 0.00070 0.00016 0.00085 1.93157 A32 1.90191 0.00003 -0.00095 0.00031 -0.00065 1.90126 A33 1.90587 0.00003 0.00026 -0.00009 0.00017 1.90604 A34 1.98848 0.00008 -0.00085 -0.00012 -0.00097 1.98751 A35 1.87740 -0.00004 0.00091 -0.00035 0.00055 1.87795 A36 1.85660 -0.00002 0.00000 0.00007 0.00008 1.85668 A37 1.91656 0.00001 0.00042 -0.00008 0.00034 1.91690 A38 1.90983 -0.00006 0.00178 -0.00006 0.00172 1.91155 A39 1.84837 -0.00004 0.00121 -0.00006 0.00114 1.84951 A40 1.84754 -0.00039 0.00027 -0.00029 -0.00002 1.84752 D1 -0.95710 0.00023 0.01443 0.01741 0.03185 -0.92525 D2 3.13738 -0.00013 0.01145 0.01456 0.02602 -3.11978 D3 1.01823 -0.00001 0.01568 0.01652 0.03219 1.05041 D4 -2.98686 0.00028 0.01058 0.01609 0.02667 -2.96019 D5 1.10762 -0.00009 0.00760 0.01324 0.02084 1.12846 D6 -1.01153 0.00004 0.01183 0.01519 0.02701 -0.98453 D7 1.07072 -0.00016 -0.04463 -0.04030 -0.08494 0.98578 D8 -2.05288 -0.00004 -0.05090 -0.04529 -0.09619 -2.14907 D9 -3.08786 -0.00022 -0.04150 -0.03822 -0.07972 3.11561 D10 0.07173 -0.00011 -0.04777 -0.04321 -0.09097 -0.01924 D11 -1.00316 -0.00015 -0.04467 -0.03990 -0.08458 -1.08774 D12 2.15643 -0.00003 -0.05093 -0.04489 -0.09583 2.06060 D13 -2.95871 0.00010 0.01925 0.01533 0.03458 -2.92413 D14 -0.85321 0.00006 0.01703 0.01510 0.03212 -0.82108 D15 1.15080 -0.00007 0.01745 0.01400 0.03145 1.18225 D16 1.24918 0.00024 0.01506 0.01290 0.02795 1.27713 D17 -2.92850 0.00020 0.01283 0.01267 0.02550 -2.90300 D18 -0.92449 0.00007 0.01325 0.01157 0.02482 -0.89967 D19 -0.79694 0.00014 0.01635 0.01420 0.03056 -0.76638 D20 1.30857 0.00010 0.01412 0.01398 0.02810 1.33667 D21 -2.97061 -0.00003 0.01454 0.01288 0.02743 -2.94318 D22 3.11143 0.00005 0.00488 0.00708 0.01196 3.12339 D23 -0.01228 0.00017 -0.00135 0.00211 0.00076 -0.01151 D24 3.10716 -0.00010 -0.00280 0.00093 -0.00187 3.10529 D25 0.98607 -0.00006 -0.00177 0.00122 -0.00055 0.98552 D26 -1.04523 -0.00008 -0.00254 0.00133 -0.00121 -1.04644 D27 1.01561 -0.00003 -0.00118 0.00133 0.00014 1.01576 D28 -1.10547 0.00001 -0.00015 0.00162 0.00146 -1.10401 D29 -3.13677 -0.00001 -0.00092 0.00172 0.00080 -3.13597 D30 -1.01792 0.00004 -0.00129 0.00267 0.00138 -1.01654 D31 -3.13901 0.00008 -0.00026 0.00296 0.00270 -3.13631 D32 1.11288 0.00006 -0.00102 0.00306 0.00204 1.11492 D33 -3.14105 0.00002 0.00480 -0.00158 0.00322 -3.13783 D34 1.01833 -0.00000 0.00517 -0.00133 0.00384 1.02217 D35 -1.01656 0.00003 0.00424 -0.00124 0.00300 -1.01356 D36 -1.01924 0.00001 0.00348 -0.00209 0.00139 -1.01785 D37 3.14013 -0.00001 0.00384 -0.00183 0.00201 -3.14104 D38 1.10525 0.00002 0.00292 -0.00174 0.00117 1.10642 D39 1.01007 -0.00002 0.00463 -0.00231 0.00232 1.01239 D40 -1.11374 -0.00005 0.00500 -0.00206 0.00294 -1.11080 D41 3.13456 -0.00001 0.00407 -0.00197 0.00210 3.13666 D42 3.10610 -0.00004 0.00351 0.00056 0.00408 3.11017 D43 -0.97810 0.00003 0.00222 0.00075 0.00297 -0.97513 D44 1.04316 0.00004 0.00184 0.00096 0.00279 1.04595 D45 -1.05186 -0.00003 0.00332 0.00053 0.00385 -1.04801 D46 1.14713 0.00003 0.00203 0.00071 0.00274 1.14987 D47 -3.11480 0.00004 0.00165 0.00092 0.00257 -3.11223 D48 0.96173 -0.00006 0.00372 0.00040 0.00412 0.96585 D49 -3.12246 0.00000 0.00243 0.00058 0.00301 -3.11946 D50 -1.10120 0.00001 0.00205 0.00079 0.00283 -1.09837 D51 -3.09493 -0.00005 0.01373 0.00476 0.01849 -3.07644 D52 1.16645 0.00003 0.01102 0.00491 0.01593 1.18239 D53 1.03864 -0.00008 0.01510 0.00431 0.01940 1.05804 D54 -0.98317 -0.00000 0.01240 0.00446 0.01685 -0.96631 D55 -1.01470 -0.00008 0.01498 0.00453 0.01951 -0.99519 D56 -3.03651 0.00000 0.01228 0.00468 0.01696 -3.01955 Item Value Threshold Converged? Maximum Force 0.002504 0.002500 NO RMS Force 0.000329 0.001667 YES Maximum Displacement 0.193360 0.010000 NO RMS Displacement 0.029191 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470013 0.000000 3 C 2.380097 1.527494 0.000000 4 O 2.838218 2.410766 1.210952 0.000000 5 C 2.464827 1.534656 2.597467 3.730183 0.000000 6 C 3.846638 2.582094 3.286979 4.410924 1.534926 7 C 5.005845 3.941632 4.680042 5.852718 2.553976 8 C 6.350419 5.139441 5.706244 6.813474 3.925987 9 N 7.464544 6.377635 7.007870 8.155458 5.019398 10 O 3.407236 2.434625 1.358618 2.250019 2.777557 11 H 1.018872 2.041562 2.494718 2.481565 3.347854 12 H 1.018412 2.044924 3.277573 3.751195 2.695388 13 H 2.154364 1.107579 2.099509 2.690714 2.156120 14 H 2.576038 2.135577 3.491343 4.519057 1.099493 15 H 2.766814 2.157178 2.785337 3.944023 1.095337 16 H 4.075449 2.800988 3.648116 4.615390 2.162599 17 H 4.224033 2.832602 2.991429 4.068796 2.165108 18 H 5.175798 4.230645 4.789524 5.996064 2.781834 19 H 5.072795 4.226450 5.239941 6.395172 2.795837 20 H 6.570081 5.250069 5.519611 6.572992 4.200131 21 H 6.502300 5.267075 5.940771 6.968486 4.219983 22 H 8.326784 7.169873 7.735010 8.843774 5.887212 23 H 7.640678 6.599760 7.110136 8.282284 5.191684 24 H 4.082462 3.244491 1.874208 2.270200 3.745472 6 7 8 9 10 6 C 0.000000 7 C 1.533750 0.000000 8 C 2.557945 1.531045 0.000000 9 N 3.843330 2.465739 1.466492 0.000000 10 O 3.124960 4.286923 5.198996 6.429578 0.000000 11 H 4.601634 5.878935 7.148282 8.334918 3.721144 12 H 4.044951 5.066654 6.426090 7.460792 4.277047 13 H 2.699658 4.150025 5.141928 6.461100 3.092400 14 H 2.154014 2.768716 4.195809 5.113979 3.842837 15 H 2.178607 2.800976 4.233054 5.165581 2.606456 16 H 1.100444 2.161289 2.785604 4.127743 3.777916 17 H 1.096533 2.162110 2.786141 4.147883 2.509818 18 H 2.162139 1.100523 2.157385 2.708550 4.172444 19 H 2.175610 1.097552 2.146854 2.660415 5.050068 20 H 2.764770 2.160628 1.106643 2.165414 4.836340 21 H 2.797339 2.157726 1.097979 2.080821 5.635215 22 H 4.595177 3.353185 2.049794 1.018613 7.132593 23 H 4.148421 2.728397 2.046735 1.019447 6.379951 24 H 4.025093 5.159941 5.951715 7.179971 0.972169 11 12 13 14 15 11 H 0.000000 12 H 1.638605 0.000000 13 H 2.439131 2.420616 0.000000 14 H 3.535043 2.379089 2.562725 0.000000 15 H 3.673604 3.155797 3.054587 1.757240 0.000000 16 H 4.717284 4.126396 2.466652 2.497761 3.078467 17 H 4.848421 4.642957 2.982542 3.063055 2.536069 18 H 6.085192 5.343055 4.686852 3.098922 2.579025 19 H 5.998998 4.918573 4.393546 2.558629 3.126929 20 H 7.290673 6.803724 5.270786 4.718477 4.422301 21 H 7.236469 6.484987 5.039670 4.384776 4.766229 22 H 9.159514 8.331350 7.159855 6.018451 6.087579 23 H 8.535113 7.716263 6.837885 5.365743 5.122086 24 H 4.209416 5.021471 3.817462 4.801850 3.528547 16 17 18 19 20 16 H 0.000000 17 H 1.761502 0.000000 18 H 3.068510 2.511513 0.000000 19 H 2.524181 3.076072 1.759614 0.000000 20 H 3.081028 2.537288 2.519197 3.059697 0.000000 21 H 2.574097 3.128172 3.062965 2.487573 1.765085 22 H 4.745904 4.786216 3.654757 3.585494 2.469465 23 H 4.658534 4.334862 2.544546 3.046872 2.434659 24 H 4.624126 3.282717 4.998371 5.977051 5.458481 21 22 23 24 21 H 0.000000 22 H 2.349149 0.000000 23 H 2.931003 1.627335 0.000000 24 H 6.393415 7.826596 7.083863 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.616266 1.647829 -0.270283 2 6 0 1.669483 0.672222 0.288943 3 6 0 2.324285 -0.689971 0.067802 4 8 0 3.427952 -0.965427 0.483072 5 6 0 0.281034 0.861919 -0.336671 6 6 0 -0.848834 0.109091 0.379322 7 6 0 -2.223364 0.368751 -0.249673 8 6 0 -3.359672 -0.372952 0.459397 9 7 0 -4.650963 -0.053396 -0.157896 10 8 0 1.577050 -1.575777 -0.641304 11 1 0 3.534211 1.490410 0.142873 12 1 0 2.325359 2.586813 -0.004114 13 1 0 1.569726 0.756975 1.388759 14 1 0 0.056922 1.937987 -0.309533 15 1 0 0.323954 0.581927 -1.394748 16 1 0 -0.872342 0.412917 1.436731 17 1 0 -0.639192 -0.967146 0.367173 18 1 0 -2.201153 0.064696 -1.307127 19 1 0 -2.452274 1.442134 -0.241367 20 1 0 -3.126803 -1.454682 0.476414 21 1 0 -3.403632 -0.049160 1.507626 22 1 0 -5.402922 -0.503774 0.361036 23 1 0 -4.685299 -0.445350 -1.098356 24 1 0 2.118723 -2.379504 -0.716976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9279164 0.4722865 0.4284049 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 546.0361399674 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.014036266 A.U. after 12 cycles Convg = 0.5696D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004707720 RMS 0.000617640 Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 2.49D-01 DXMaxT set to 7.48D-01 Eigenvalues --- 0.00027 0.00230 0.00231 0.00245 0.00525 Eigenvalues --- 0.00806 0.00897 0.03326 0.03380 0.03431 Eigenvalues --- 0.03706 0.03959 0.04369 0.04484 0.04515 Eigenvalues --- 0.04686 0.04718 0.04742 0.04804 0.05442 Eigenvalues --- 0.05520 0.07214 0.08287 0.08365 0.08617 Eigenvalues --- 0.09119 0.12182 0.12290 0.12642 0.12768 Eigenvalues --- 0.15921 0.16023 0.16053 0.16133 0.16814 Eigenvalues --- 0.18547 0.19268 0.21894 0.21911 0.22026 Eigenvalues --- 0.23185 0.25224 0.27225 0.27504 0.27819 Eigenvalues --- 0.28175 0.30841 0.34152 0.34288 0.34351 Eigenvalues --- 0.34387 0.34399 0.34442 0.34467 0.34609 Eigenvalues --- 0.34883 0.35842 0.35980 0.38519 0.43936 Eigenvalues --- 0.43952 0.44013 0.44048 0.62549 1.00749 Eigenvalues --- 1.918981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.583 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: -0.79734 5.67474 -3.79821 -0.80622 0.72702 Cosine: 0.857 > 0.670 Length: 0.686 GDIIS step was calculated using 5 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01626331 RMS(Int)= 0.00017039 Iteration 2 RMS(Cart)= 0.00026324 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77792 0.00096 0.00012 -0.00063 -0.00051 2.77741 R2 1.92539 0.00001 0.00004 -0.00024 -0.00020 1.92519 R3 1.92452 0.00006 -0.00007 -0.00012 -0.00019 1.92433 R4 2.88655 0.00095 0.00037 -0.00095 -0.00057 2.88597 R5 2.90008 0.00000 0.00070 -0.00044 0.00027 2.90035 R6 2.09302 -0.00001 -0.00022 0.00132 0.00109 2.09411 R7 2.28837 0.00156 -0.00036 -0.00005 -0.00040 2.28796 R8 2.56742 -0.00471 0.00083 0.00064 0.00147 2.56889 R9 2.90059 0.00002 0.00047 -0.00040 0.00007 2.90066 R10 2.07774 -0.00000 0.00012 -0.00022 -0.00010 2.07764 R11 2.06989 0.00012 -0.00020 0.00018 -0.00002 2.06986 R12 2.89837 -0.00001 0.00027 -0.00033 -0.00006 2.89831 R13 2.07954 0.00009 0.00004 0.00015 0.00019 2.07973 R14 2.07215 0.00002 -0.00002 -0.00029 -0.00031 2.07184 R15 2.89326 -0.00038 0.00023 -0.00018 0.00005 2.89331 R16 2.07969 0.00010 -0.00008 0.00012 0.00004 2.07972 R17 2.07407 0.00009 0.00009 -0.00015 -0.00006 2.07401 R18 2.77127 0.00084 -0.00023 0.00017 -0.00006 2.77121 R19 2.09125 0.00003 0.00021 -0.00021 0.00000 2.09125 R20 2.07488 0.00001 -0.00017 0.00023 0.00006 2.07494 R21 1.92490 0.00015 0.00002 -0.00008 -0.00006 1.92484 R22 1.92647 0.00015 -0.00013 0.00015 0.00002 1.92649 R23 1.83713 0.00398 0.00002 -0.00085 -0.00083 1.83631 A1 1.90018 -0.00031 0.00093 -0.00147 -0.00055 1.89963 A2 1.90552 -0.00013 -0.00056 0.00159 0.00102 1.90655 A3 1.86902 0.00011 -0.00014 0.00123 0.00108 1.87010 A4 1.83452 -0.00011 -0.00204 0.00210 0.00003 1.83455 A5 1.92366 -0.00025 0.00085 -0.00066 0.00016 1.92382 A6 1.96598 0.00022 0.00056 -0.00105 -0.00049 1.96550 A7 2.02534 0.00033 0.00050 0.00228 0.00277 2.02811 A8 1.82411 -0.00024 -0.00032 -0.00003 -0.00033 1.82378 A9 1.89005 0.00007 0.00043 -0.00253 -0.00210 1.88795 A10 2.14588 0.00000 0.00050 -0.00077 -0.00028 2.14560 A11 2.00559 -0.00007 0.00000 0.00245 0.00243 2.00802 A12 2.13169 0.00006 -0.00047 -0.00165 -0.00214 2.12955 A13 1.99895 0.00063 0.00000 0.00077 0.00077 1.99972 A14 1.87059 -0.00033 0.00051 -0.00179 -0.00127 1.86932 A15 1.90365 -0.00016 0.00002 0.00103 0.00105 1.90470 A16 1.89490 -0.00006 -0.00016 -0.00097 -0.00113 1.89377 A17 1.93272 -0.00018 -0.00022 0.00118 0.00095 1.93367 A18 1.85668 0.00005 -0.00013 -0.00044 -0.00057 1.85611 A19 1.96639 -0.00021 0.00052 -0.00104 -0.00051 1.96588 A20 1.90555 0.00009 -0.00005 -0.00035 -0.00039 1.90516 A21 1.91292 0.00010 -0.00016 0.00086 0.00070 1.91361 A22 1.90517 0.00003 0.00023 -0.00058 -0.00035 1.90482 A23 1.91024 0.00008 -0.00042 0.00086 0.00044 1.91067 A24 1.86055 -0.00010 -0.00016 0.00031 0.00015 1.86070 A25 1.97489 0.00012 0.00041 -0.00066 -0.00025 1.97464 A26 1.90624 -0.00006 0.00009 0.00004 0.00013 1.90637 A27 1.92770 0.00000 -0.00016 0.00027 0.00011 1.92782 A28 1.90301 0.00000 -0.00070 0.00110 0.00040 1.90342 A29 1.89176 -0.00004 0.00051 -0.00075 -0.00024 1.89151 A30 1.85634 -0.00002 -0.00019 0.00005 -0.00014 1.85620 A31 1.93157 -0.00018 0.00043 -0.00050 -0.00007 1.93150 A32 1.90126 0.00004 0.00070 -0.00097 -0.00027 1.90099 A33 1.90604 0.00006 -0.00092 0.00129 0.00037 1.90641 A34 1.98751 0.00018 0.00103 -0.00143 -0.00040 1.98712 A35 1.87795 -0.00005 -0.00115 0.00154 0.00039 1.87834 A36 1.85668 -0.00005 -0.00025 0.00027 0.00003 1.85670 A37 1.91690 0.00005 0.00067 -0.00103 -0.00036 1.91654 A38 1.91155 -0.00016 -0.00042 0.00123 0.00081 1.91236 A39 1.84951 -0.00006 0.00010 -0.00012 -0.00002 1.84949 A40 1.84752 -0.00062 -0.00069 -0.00098 -0.00167 1.84585 D1 -0.92525 0.00017 -0.00533 0.02135 0.01602 -0.90922 D2 -3.11978 -0.00001 -0.00508 0.01760 0.01252 -3.10726 D3 1.05041 -0.00007 -0.00660 0.02202 0.01542 1.06584 D4 -2.96019 0.00028 -0.00534 0.01981 0.01447 -2.94571 D5 1.12846 0.00010 -0.00508 0.01606 0.01097 1.13943 D6 -0.98453 0.00004 -0.00660 0.02048 0.01387 -0.97065 D7 0.98578 -0.00010 0.01531 -0.05469 -0.03938 0.94640 D8 -2.14907 0.00002 0.01870 -0.06035 -0.04166 -2.19073 D9 3.11561 -0.00030 0.01511 -0.05255 -0.03742 3.07819 D10 -0.01924 -0.00018 0.01850 -0.05820 -0.03970 -0.05894 D11 -1.08774 -0.00019 0.01572 -0.05443 -0.03870 -1.12643 D12 2.06060 -0.00008 0.01911 -0.06008 -0.04098 2.01962 D13 -2.92413 -0.00000 -0.00352 0.02539 0.02188 -2.90225 D14 -0.82108 0.00008 -0.00334 0.02337 0.02003 -0.80105 D15 1.18225 -0.00011 -0.00322 0.02244 0.01922 1.20147 D16 1.27713 0.00011 -0.00176 0.02156 0.01979 1.29692 D17 -2.90300 0.00020 -0.00159 0.01954 0.01794 -2.88506 D18 -0.89967 0.00001 -0.00147 0.01860 0.01713 -0.88254 D19 -0.76638 0.00016 -0.00200 0.02199 0.01999 -0.74639 D20 1.33667 0.00024 -0.00183 0.01997 0.01814 1.35481 D21 -2.94318 0.00005 -0.00171 0.01903 0.01733 -2.92585 D22 3.12339 0.00010 -0.00404 0.00893 0.00486 3.12825 D23 -0.01151 0.00022 -0.00075 0.00332 0.00259 -0.00892 D24 3.10529 -0.00009 0.00292 -0.00863 -0.00571 3.09958 D25 0.98552 -0.00006 0.00231 -0.00696 -0.00465 0.98088 D26 -1.04644 -0.00005 0.00262 -0.00762 -0.00500 -1.05144 D27 1.01576 -0.00004 0.00237 -0.00615 -0.00378 1.01198 D28 -1.10401 -0.00000 0.00177 -0.00448 -0.00271 -1.10672 D29 -3.13597 0.00000 0.00207 -0.00514 -0.00307 -3.13904 D30 -1.01654 0.00004 0.00275 -0.00571 -0.00295 -1.01949 D31 -3.13631 0.00007 0.00215 -0.00404 -0.00189 -3.13820 D32 1.11492 0.00008 0.00245 -0.00470 -0.00225 1.11267 D33 -3.13783 0.00001 -0.00169 0.00462 0.00293 -3.13490 D34 1.02217 -0.00003 -0.00113 0.00363 0.00249 1.02466 D35 -1.01356 0.00004 -0.00086 0.00338 0.00252 -1.01104 D36 -1.01785 0.00002 -0.00124 0.00308 0.00185 -1.01600 D37 -3.14104 -0.00002 -0.00068 0.00209 0.00141 -3.13963 D38 1.10642 0.00004 -0.00041 0.00185 0.00144 1.10786 D39 1.01239 -0.00004 -0.00154 0.00362 0.00208 1.01446 D40 -1.11080 -0.00008 -0.00098 0.00262 0.00164 -1.10916 D41 3.13666 -0.00001 -0.00071 0.00238 0.00167 3.13832 D42 3.11017 -0.00008 -0.00058 0.00219 0.00161 3.11178 D43 -0.97513 0.00006 0.00154 -0.00068 0.00086 -0.97427 D44 1.04595 0.00005 0.00113 -0.00019 0.00094 1.04690 D45 -1.04801 -0.00007 -0.00070 0.00259 0.00189 -1.04612 D46 1.14987 0.00006 0.00143 -0.00028 0.00114 1.15102 D47 -3.11223 0.00006 0.00101 0.00021 0.00123 -3.11100 D48 0.96585 -0.00012 -0.00102 0.00283 0.00180 0.96765 D49 -3.11946 0.00001 0.00110 -0.00004 0.00106 -3.11840 D50 -1.09837 0.00001 0.00069 0.00045 0.00114 -1.09723 D51 -3.07644 -0.00011 0.00200 0.00399 0.00600 -3.07044 D52 1.18239 0.00003 0.00175 0.00401 0.00576 1.18815 D53 1.05804 -0.00016 -0.00002 0.00672 0.00670 1.06474 D54 -0.96631 -0.00002 -0.00028 0.00674 0.00646 -0.95985 D55 -0.99519 -0.00017 0.00044 0.00621 0.00664 -0.98855 D56 -3.01955 -0.00003 0.00018 0.00623 0.00641 -3.01314 Item Value Threshold Converged? Maximum Force 0.004708 0.002500 NO RMS Force 0.000618 0.001667 YES Maximum Displacement 0.101063 0.010000 NO RMS Displacement 0.016337 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469742 0.000000 3 C 2.379667 1.527191 0.000000 4 O 2.820962 2.410130 1.210738 0.000000 5 C 2.464858 1.534797 2.599575 3.730875 0.000000 6 C 3.844536 2.582880 3.301471 4.433890 1.534964 7 C 5.002676 3.941759 4.693245 5.871971 2.553546 8 C 6.346349 5.139841 5.725388 6.845342 3.925594 9 N 7.460078 6.377706 7.024716 8.182513 5.018884 10 O 3.426431 2.436881 1.359396 2.249202 2.785335 11 H 1.018769 2.040864 2.486579 2.454156 3.347411 12 H 1.018310 2.045317 3.276283 3.733834 2.701280 13 H 2.154237 1.108158 2.099405 2.704017 2.155099 14 H 2.566782 2.134700 3.490094 4.513848 1.099438 15 H 2.776981 2.158063 2.782473 3.933834 1.095324 16 H 4.065084 2.799617 3.662937 4.644227 2.162416 17 H 4.229793 2.836287 3.013242 4.103184 2.165529 18 H 5.180416 4.232955 4.801620 6.010075 2.782526 19 H 5.062267 4.223880 5.247761 6.406193 2.794249 20 H 6.571293 5.252009 5.542658 6.611988 4.200120 21 H 6.492591 5.266347 5.960678 7.004613 4.219388 22 H 8.320952 7.169509 7.754775 8.877008 5.886268 23 H 7.644821 6.603856 7.128371 8.308083 5.195059 24 H 4.096160 3.244852 1.873437 2.267030 3.752022 6 7 8 9 10 6 C 0.000000 7 C 1.533719 0.000000 8 C 2.557728 1.531072 0.000000 9 N 3.843139 2.465674 1.466461 0.000000 10 O 3.133901 4.301533 5.214129 6.446146 0.000000 11 H 4.600582 5.876748 7.145809 8.331888 3.728499 12 H 4.039944 5.062566 6.416356 7.452790 4.295029 13 H 2.691346 4.142783 5.131580 6.452184 3.078881 14 H 2.153170 2.765438 4.192173 5.110089 3.850207 15 H 2.179317 2.802567 4.235161 5.167480 2.618474 16 H 1.100543 2.161076 2.784220 4.127126 3.781434 17 H 1.096369 2.162281 2.787101 4.148110 2.519605 18 H 2.162222 1.100543 2.157719 2.707977 4.191215 19 H 2.175642 1.097520 2.146673 2.660910 5.062560 20 H 2.763877 2.160453 1.106644 2.165114 4.852017 21 H 2.797840 2.158046 1.098012 2.081106 5.647428 22 H 4.594565 3.352796 2.049500 1.018584 7.150330 23 H 4.150347 2.731633 2.047270 1.019456 6.400015 24 H 4.039879 5.180642 5.977710 7.206669 0.971732 11 12 13 14 15 11 H 0.000000 12 H 1.639090 0.000000 13 H 2.443727 2.416391 0.000000 14 H 3.530158 2.378872 2.568088 0.000000 15 H 3.677835 3.176815 3.053328 1.756809 0.000000 16 H 4.710874 4.108053 2.456714 2.497570 3.078841 17 H 4.853223 4.643890 2.972285 3.062652 2.536558 18 H 6.088264 5.350711 4.681506 3.096725 2.581956 19 H 5.991265 4.908391 4.388210 2.553803 3.127220 20 H 7.292237 6.798179 5.258605 4.715547 4.424930 21 H 7.230159 6.466085 5.028869 4.380956 4.767885 22 H 9.155477 8.319084 7.148618 6.013175 6.090043 23 H 8.538863 7.719819 6.832011 5.366686 5.128216 24 H 4.210547 5.033719 3.805283 4.806815 3.536252 16 17 18 19 20 16 H 0.000000 17 H 1.761551 0.000000 18 H 3.068475 2.511264 0.000000 19 H 2.524527 3.076164 1.759509 0.000000 20 H 3.078420 2.537682 2.519795 3.059414 0.000000 21 H 2.573323 3.130423 3.063419 2.487264 1.765129 22 H 4.743469 4.787443 3.655521 3.584055 2.471100 23 H 4.659633 4.335495 2.547833 3.052135 2.432851 24 H 4.634893 3.302534 5.021830 5.993482 5.487970 21 22 23 24 21 H 0.000000 22 H 2.346799 0.000000 23 H 2.931331 1.627309 0.000000 24 H 6.417084 7.856851 7.113132 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.604470 1.656544 -0.263048 2 6 0 1.664416 0.669176 0.286086 3 6 0 2.335920 -0.684811 0.066733 4 8 0 3.454740 -0.935405 0.455747 5 6 0 0.277443 0.848122 -0.346279 6 6 0 -0.854543 0.105388 0.376957 7 6 0 -2.227737 0.361746 -0.256222 8 6 0 -3.366918 -0.366503 0.462178 9 7 0 -4.656545 -0.052276 -0.161226 10 8 0 1.585928 -1.596897 -0.606740 11 1 0 3.524068 1.498108 0.145762 12 1 0 2.309565 2.590946 0.014224 13 1 0 1.555809 0.749974 1.385945 14 1 0 0.052661 1.924261 -0.333553 15 1 0 0.323166 0.555182 -1.400713 16 1 0 -0.878451 0.421631 1.430814 17 1 0 -0.647540 -0.971261 0.377440 18 1 0 -2.206067 0.044108 -1.309707 19 1 0 -2.452986 1.435888 -0.261922 20 1 0 -3.137192 -1.448564 0.494262 21 1 0 -3.411037 -0.028219 1.505848 22 1 0 -5.410561 -0.488428 0.366736 23 1 0 -4.693788 -0.462013 -1.093974 24 1 0 2.140045 -2.391786 -0.680016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9456375 0.4706213 0.4266552 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 545.7748336057 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.014072731 A.U. after 11 cycles Convg = 0.7141D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005198834 RMS 0.000690568 Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.20D-01 DXMaxT set to 7.48D-01 Eigenvalues --- 0.00022 0.00230 0.00231 0.00246 0.00522 Eigenvalues --- 0.00793 0.00895 0.03335 0.03382 0.03437 Eigenvalues --- 0.03799 0.03930 0.04370 0.04474 0.04491 Eigenvalues --- 0.04688 0.04712 0.04741 0.04778 0.05491 Eigenvalues --- 0.05677 0.07210 0.08281 0.08363 0.08619 Eigenvalues --- 0.09118 0.12179 0.12293 0.12675 0.12774 Eigenvalues --- 0.15946 0.16015 0.16026 0.16260 0.16694 Eigenvalues --- 0.18591 0.20004 0.21858 0.21899 0.22123 Eigenvalues --- 0.22952 0.25494 0.27217 0.27598 0.27898 Eigenvalues --- 0.28153 0.31183 0.34218 0.34313 0.34346 Eigenvalues --- 0.34389 0.34396 0.34431 0.34467 0.34613 Eigenvalues --- 0.34803 0.35732 0.36546 0.38912 0.43935 Eigenvalues --- 0.43954 0.44010 0.44042 0.62710 0.98928 Eigenvalues --- 1.782711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 1.62200 -1.25583 0.63382 Cosine: 0.968 > 0.840 Length: 0.903 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01955552 RMS(Int)= 0.00030087 Iteration 2 RMS(Cart)= 0.00045255 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77741 0.00092 0.00187 -0.00186 0.00001 2.77742 R2 1.92519 0.00004 0.00014 -0.00025 -0.00010 1.92509 R3 1.92433 0.00007 0.00025 -0.00040 -0.00014 1.92418 R4 2.88597 0.00079 0.00144 -0.00152 -0.00008 2.88589 R5 2.90035 0.00005 -0.00113 0.00230 0.00117 2.90151 R6 2.09411 -0.00013 -0.00062 0.00176 0.00114 2.09525 R7 2.28796 0.00204 0.00063 -0.00052 0.00011 2.28807 R8 2.56889 -0.00520 -0.00313 0.00264 -0.00049 2.56839 R9 2.90066 -0.00004 -0.00031 0.00050 0.00019 2.90085 R10 2.07764 -0.00002 0.00014 -0.00032 -0.00017 2.07746 R11 2.06986 0.00015 0.00001 0.00024 0.00024 2.07010 R12 2.89831 0.00003 -0.00017 0.00039 0.00022 2.89853 R13 2.07973 0.00004 0.00004 0.00030 0.00034 2.08006 R14 2.07184 0.00018 0.00031 -0.00066 -0.00035 2.07148 R15 2.89331 -0.00036 -0.00060 0.00060 -0.00000 2.89331 R16 2.07972 0.00007 0.00016 -0.00007 0.00009 2.07982 R17 2.07401 0.00011 0.00006 -0.00000 0.00006 2.07407 R18 2.77121 0.00086 0.00082 -0.00024 0.00058 2.77179 R19 2.09125 0.00004 -0.00004 0.00010 0.00006 2.09132 R20 2.07494 -0.00004 0.00011 -0.00015 -0.00003 2.07491 R21 1.92484 0.00017 0.00016 -0.00004 0.00012 1.92497 R22 1.92649 0.00010 0.00026 -0.00019 0.00006 1.92655 R23 1.83631 0.00437 0.00232 -0.00135 0.00097 1.83727 A1 1.89963 -0.00023 -0.00117 0.00094 -0.00022 1.89941 A2 1.90655 -0.00023 -0.00071 0.00130 0.00060 1.90714 A3 1.87010 0.00012 -0.00107 0.00223 0.00116 1.87126 A4 1.83455 0.00036 -0.00192 0.00385 0.00194 1.83649 A5 1.92382 -0.00021 -0.00055 0.00116 0.00061 1.92443 A6 1.96550 0.00013 0.00049 -0.00034 0.00015 1.96565 A7 2.02811 -0.00036 0.00003 0.00077 0.00081 2.02892 A8 1.82378 -0.00024 0.00023 -0.00180 -0.00157 1.82221 A9 1.88795 0.00031 0.00169 -0.00363 -0.00194 1.88601 A10 2.14560 0.00034 -0.00104 0.00300 0.00197 2.14757 A11 2.00802 -0.00102 0.00048 -0.00053 -0.00004 2.00798 A12 2.12955 0.00068 0.00049 -0.00242 -0.00192 2.12763 A13 1.99972 0.00044 -0.00020 0.00260 0.00240 2.00212 A14 1.86932 -0.00027 -0.00011 -0.00143 -0.00154 1.86778 A15 1.90470 -0.00008 -0.00010 0.00054 0.00043 1.90513 A16 1.89377 0.00012 0.00048 -0.00155 -0.00106 1.89271 A17 1.93367 -0.00025 -0.00008 0.00073 0.00065 1.93432 A18 1.85611 0.00002 0.00003 -0.00128 -0.00125 1.85486 A19 1.96588 -0.00009 -0.00026 0.00003 -0.00023 1.96565 A20 1.90516 0.00006 0.00053 -0.00075 -0.00023 1.90493 A21 1.91361 0.00003 0.00003 0.00031 0.00034 1.91396 A22 1.90482 0.00003 -0.00002 -0.00016 -0.00017 1.90465 A23 1.91067 0.00005 0.00014 0.00038 0.00052 1.91119 A24 1.86070 -0.00009 -0.00043 0.00019 -0.00024 1.86046 A25 1.97464 0.00018 0.00032 0.00012 0.00044 1.97507 A26 1.90637 -0.00005 -0.00017 0.00018 0.00001 1.90638 A27 1.92782 -0.00005 -0.00014 0.00015 0.00001 1.92783 A28 1.90342 -0.00006 0.00045 -0.00052 -0.00007 1.90335 A29 1.89151 -0.00003 -0.00018 0.00024 0.00006 1.89157 A30 1.85620 -0.00001 -0.00030 -0.00020 -0.00051 1.85569 A31 1.93150 -0.00012 -0.00058 0.00081 0.00022 1.93173 A32 1.90099 0.00004 0.00025 0.00035 0.00059 1.90159 A33 1.90641 0.00003 0.00013 -0.00029 -0.00016 1.90624 A34 1.98712 0.00019 0.00037 -0.00019 0.00017 1.98729 A35 1.87834 -0.00009 -0.00011 -0.00062 -0.00073 1.87761 A36 1.85670 -0.00005 -0.00003 -0.00012 -0.00015 1.85655 A37 1.91654 0.00013 -0.00044 0.00035 -0.00009 1.91645 A38 1.91236 -0.00029 -0.00059 0.00040 -0.00019 1.91216 A39 1.84949 -0.00004 -0.00073 0.00010 -0.00063 1.84886 A40 1.84585 -0.00047 -0.00102 -0.00141 -0.00244 1.84341 D1 -0.90922 -0.00006 -0.01022 0.03267 0.02245 -0.88678 D2 -3.10726 0.00026 -0.00871 0.02853 0.01983 -3.08744 D3 1.06584 -0.00008 -0.01081 0.03258 0.02177 1.08761 D4 -2.94571 0.00004 -0.00790 0.02875 0.02085 -2.92486 D5 1.13943 0.00037 -0.00638 0.02461 0.01823 1.15767 D6 -0.97065 0.00003 -0.00849 0.02866 0.02017 -0.95048 D7 0.94640 -0.00001 0.02934 -0.08030 -0.05096 0.89544 D8 -2.19073 -0.00007 0.03505 -0.09135 -0.05629 -2.24702 D9 3.07819 -0.00022 0.02725 -0.07545 -0.04821 3.02998 D10 -0.05894 -0.00029 0.03296 -0.08650 -0.05354 -0.11248 D11 -1.12643 -0.00020 0.02954 -0.08082 -0.05129 -1.17772 D12 2.01962 -0.00027 0.03525 -0.09187 -0.05661 1.96301 D13 -2.90225 -0.00014 -0.00831 0.03454 0.02623 -2.87602 D14 -0.80105 0.00009 -0.00790 0.03320 0.02529 -0.77576 D15 1.20147 -0.00007 -0.00798 0.03122 0.02324 1.22471 D16 1.29692 -0.00021 -0.00541 0.02805 0.02264 1.31956 D17 -2.88506 0.00002 -0.00500 0.02670 0.02170 -2.86336 D18 -0.88254 -0.00014 -0.00508 0.02472 0.01964 -0.86290 D19 -0.74639 0.00009 -0.00693 0.03247 0.02554 -0.72085 D20 1.35481 0.00032 -0.00653 0.03112 0.02460 1.37941 D21 -2.92585 0.00016 -0.00660 0.02914 0.02254 -2.90331 D22 3.12825 0.00019 -0.00456 0.01316 0.00861 3.13687 D23 -0.00892 0.00013 0.00113 0.00222 0.00334 -0.00558 D24 3.09958 0.00001 -0.00236 -0.00479 -0.00716 3.09242 D25 0.98088 -0.00002 -0.00254 -0.00409 -0.00663 0.97425 D26 -1.05144 0.00004 -0.00234 -0.00406 -0.00640 -1.05784 D27 1.01198 -0.00002 -0.00244 -0.00354 -0.00598 1.00600 D28 -1.10672 -0.00004 -0.00262 -0.00284 -0.00545 -1.11218 D29 -3.13904 0.00001 -0.00242 -0.00281 -0.00522 3.13892 D30 -1.01949 0.00003 -0.00271 -0.00149 -0.00421 -1.02370 D31 -3.13820 0.00001 -0.00289 -0.00079 -0.00368 3.14131 D32 1.11267 0.00006 -0.00269 -0.00076 -0.00345 1.10922 D33 -3.13490 -0.00003 -0.00022 0.00144 0.00122 -3.13367 D34 1.02466 -0.00004 -0.00088 0.00189 0.00101 1.02567 D35 -1.01104 0.00002 -0.00033 0.00195 0.00161 -1.00942 D36 -1.01600 0.00000 0.00027 0.00040 0.00067 -1.01533 D37 -3.13963 -0.00001 -0.00040 0.00085 0.00045 -3.13918 D38 1.10786 0.00006 0.00015 0.00090 0.00106 1.10891 D39 1.01446 -0.00006 -0.00018 0.00074 0.00057 1.01503 D40 -1.10916 -0.00006 -0.00084 0.00120 0.00035 -1.10881 D41 3.13832 0.00000 -0.00029 0.00125 0.00096 3.13928 D42 3.11178 -0.00011 -0.00158 0.00346 0.00188 3.11366 D43 -0.97427 0.00007 -0.00135 0.00402 0.00268 -0.97160 D44 1.04690 0.00006 -0.00118 0.00392 0.00273 1.04963 D45 -1.04612 -0.00010 -0.00127 0.00340 0.00213 -1.04398 D46 1.15102 0.00008 -0.00103 0.00396 0.00293 1.15395 D47 -3.11100 0.00007 -0.00087 0.00385 0.00299 -3.10801 D48 0.96765 -0.00015 -0.00149 0.00301 0.00153 0.96918 D49 -3.11840 0.00003 -0.00125 0.00358 0.00233 -3.11607 D50 -1.09723 0.00001 -0.00108 0.00347 0.00238 -1.09485 D51 -3.07044 -0.00010 -0.00799 0.01031 0.00232 -3.06812 D52 1.18815 0.00004 -0.00652 0.00976 0.00324 1.19139 D53 1.06474 -0.00020 -0.00813 0.00937 0.00124 1.06599 D54 -0.95985 -0.00006 -0.00666 0.00882 0.00216 -0.95769 D55 -0.98855 -0.00019 -0.00823 0.01005 0.00181 -0.98673 D56 -3.01314 -0.00005 -0.00676 0.00949 0.00273 -3.01041 Item Value Threshold Converged? Maximum Force 0.005199 0.002500 NO RMS Force 0.000691 0.001667 YES Maximum Displacement 0.124800 0.010000 NO RMS Displacement 0.019642 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469749 0.000000 3 C 2.381401 1.527149 0.000000 4 O 2.804233 2.411407 1.210795 0.000000 5 C 2.465902 1.535414 2.600715 3.731089 0.000000 6 C 3.843403 2.585474 3.317854 4.461550 1.535064 7 C 4.999959 3.943478 4.707990 5.894289 2.553531 8 C 6.343250 5.142683 5.747280 6.883122 3.925872 9 N 7.456352 6.380182 7.044094 8.214290 5.019312 10 O 3.450476 2.436598 1.359136 2.247827 2.789310 11 H 1.018715 2.040675 2.478561 2.425704 3.347852 12 H 1.018233 2.045680 3.275923 3.716285 2.711275 13 H 2.154818 1.108760 2.098571 2.723233 2.154623 14 H 2.556401 2.134004 3.487648 4.507887 1.099345 15 H 2.789707 2.159016 2.776673 3.918304 1.095452 16 H 4.054466 2.799708 3.679912 4.680360 2.162470 17 H 4.237998 2.842355 3.038133 4.143680 2.165729 18 H 5.185689 4.236407 4.814622 6.024613 2.782930 19 H 5.051034 4.222393 5.256482 6.419359 2.793477 20 H 6.574469 5.256744 5.569156 6.657816 4.200785 21 H 6.484011 5.268879 5.984647 7.049634 4.220129 22 H 8.316515 7.172186 7.777285 8.916078 5.886649 23 H 7.647558 6.608060 7.147014 8.335369 5.196792 24 H 4.115794 3.243953 1.871923 2.262686 3.755470 6 7 8 9 10 6 C 0.000000 7 C 1.533836 0.000000 8 C 2.558193 1.531071 0.000000 9 N 3.843921 2.466116 1.466769 0.000000 10 O 3.136316 4.312046 5.223431 6.458651 0.000000 11 H 4.601691 5.875992 7.145949 8.331024 3.737852 12 H 4.036149 5.060548 6.408015 7.446869 4.315928 13 H 2.683690 4.136647 5.123157 6.445554 3.055672 14 H 2.152399 2.761661 4.189026 5.106521 3.854216 15 H 2.179970 2.804961 4.237511 5.170145 2.629649 16 H 1.100722 2.161183 2.784411 4.128293 3.776113 17 H 1.096181 2.162624 2.788313 4.149054 2.521960 18 H 2.162367 1.100591 2.157706 2.707392 4.208781 19 H 2.175776 1.097551 2.146740 2.662076 5.071471 20 H 2.763797 2.160918 1.106677 2.165530 4.861857 21 H 2.799465 2.157913 1.097994 2.080823 5.653045 22 H 4.595279 3.353103 2.049759 1.018648 7.162279 23 H 4.151457 2.733508 2.047434 1.019488 6.416059 24 H 4.049442 5.197526 5.998075 7.229098 0.972243 11 12 13 14 15 11 H 0.000000 12 H 1.639685 0.000000 13 H 2.451718 2.410580 0.000000 14 H 3.525817 2.382788 2.576522 0.000000 15 H 3.681988 3.205454 3.051779 1.756013 0.000000 16 H 4.707019 4.087922 2.447772 2.498722 3.079393 17 H 4.860885 4.646580 2.961688 3.062090 2.536168 18 H 6.091735 5.361766 4.676596 3.092338 2.584947 19 H 5.984390 4.899819 4.384455 2.548889 3.129376 20 H 7.296874 6.794358 5.247626 4.713108 4.427652 21 H 7.227788 6.447496 5.021282 4.378700 4.770418 22 H 9.154605 8.309340 7.140630 6.009453 6.092890 23 H 8.541901 7.723883 6.826070 5.364623 5.132341 24 H 4.214667 5.049915 3.785561 4.809086 3.542077 16 17 18 19 20 16 H 0.000000 17 H 1.761385 0.000000 18 H 3.068675 2.511609 0.000000 19 H 2.525002 3.076391 1.759239 0.000000 20 H 3.077009 2.538564 2.521440 3.059790 0.000000 21 H 2.574807 3.133499 3.063293 2.486261 1.765042 22 H 4.744009 4.788940 3.655621 3.584402 2.471927 23 H 4.660911 4.335741 2.548999 3.055799 2.432450 24 H 4.638694 3.316191 5.043583 6.006703 5.511539 21 22 23 24 21 H 0.000000 22 H 2.345740 0.000000 23 H 2.930967 1.627000 0.000000 24 H 6.434915 7.880848 7.137982 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.592391 1.668086 -0.252066 2 6 0 1.660981 0.665528 0.284140 3 6 0 2.349101 -0.679783 0.063203 4 8 0 3.485990 -0.905304 0.413416 5 6 0 0.274745 0.832223 -0.354654 6 6 0 -0.860442 0.100930 0.375401 7 6 0 -2.232152 0.355348 -0.262045 8 6 0 -3.375291 -0.359678 0.463318 9 7 0 -4.662959 -0.049419 -0.166811 10 8 0 1.589701 -1.619109 -0.559875 11 1 0 3.515673 1.505493 0.146547 12 1 0 2.295114 2.595643 0.044688 13 1 0 1.543449 0.737851 1.384279 14 1 0 0.049517 1.908242 -0.358368 15 1 0 0.323720 0.525189 -1.405057 16 1 0 -0.884409 0.429025 1.425815 17 1 0 -0.657009 -0.976131 0.388363 18 1 0 -2.210763 0.025537 -1.311839 19 1 0 -2.452961 1.430294 -0.280860 20 1 0 -3.149440 -1.442013 0.511028 21 1 0 -3.420892 -0.006936 1.502108 22 1 0 -5.419549 -0.474449 0.366636 23 1 0 -4.700766 -0.473843 -1.092981 24 1 0 2.155116 -2.406671 -0.632729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9674222 0.4688654 0.4246239 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 545.4910860683 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.014150887 A.U. after 12 cycles Convg = 0.3772D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004861007 RMS 0.000658358 Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 1.58D-01 DXMaxT set to 7.48D-01 Eigenvalues --- 0.00004 0.00229 0.00231 0.00251 0.00579 Eigenvalues --- 0.00735 0.00851 0.03350 0.03388 0.03436 Eigenvalues --- 0.03855 0.03945 0.04384 0.04420 0.04484 Eigenvalues --- 0.04681 0.04717 0.04756 0.04784 0.05494 Eigenvalues --- 0.05763 0.07205 0.08279 0.08366 0.08625 Eigenvalues --- 0.09130 0.12186 0.12296 0.12719 0.12816 Eigenvalues --- 0.15962 0.16012 0.16027 0.16319 0.16870 Eigenvalues --- 0.18560 0.20833 0.21591 0.21929 0.22119 Eigenvalues --- 0.22803 0.25951 0.27222 0.27669 0.27897 Eigenvalues --- 0.28039 0.33964 0.34166 0.34278 0.34345 Eigenvalues --- 0.34375 0.34410 0.34447 0.34513 0.34588 Eigenvalues --- 0.35160 0.35562 0.36269 0.43654 0.43940 Eigenvalues --- 0.43953 0.44022 0.46854 0.64081 0.82764 Eigenvalues --- 1.186361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.917 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 4.63435 -3.63435 Cosine: 0.917 > 0.500 Length: 1.884 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 0.748) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.08151429 RMS(Int)= 0.01394630 Iteration 2 RMS(Cart)= 0.02001330 RMS(Int)= 0.00047711 Iteration 3 RMS(Cart)= 0.00068293 RMS(Int)= 0.00002877 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002877 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77742 0.00047 0.00004 -0.00164 -0.00160 2.77582 R2 1.92509 0.00002 -0.00030 -0.00025 -0.00055 1.92454 R3 1.92418 0.00005 -0.00043 -0.00035 -0.00078 1.92340 R4 2.88589 0.00058 -0.00024 -0.00009 -0.00033 2.88556 R5 2.90151 -0.00002 0.00347 0.00212 0.00559 2.90710 R6 2.09525 -0.00022 0.00339 0.00179 0.00518 2.10043 R7 2.28807 0.00213 0.00032 0.00075 0.00107 2.28914 R8 2.56839 -0.00486 -0.00147 -0.00289 -0.00435 2.56404 R9 2.90085 -0.00017 0.00056 -0.00027 0.00029 2.90114 R10 2.07746 -0.00002 -0.00052 -0.00030 -0.00082 2.07664 R11 2.07010 0.00011 0.00072 0.00035 0.00107 2.07118 R12 2.89853 -0.00007 0.00066 -0.00030 0.00036 2.89889 R13 2.08006 -0.00005 0.00101 0.00035 0.00136 2.08142 R14 2.07148 0.00031 -0.00106 -0.00047 -0.00152 2.06996 R15 2.89331 -0.00041 -0.00000 -0.00082 -0.00082 2.89248 R16 2.07982 0.00006 0.00027 0.00023 0.00050 2.08031 R17 2.07407 0.00009 0.00018 0.00004 0.00022 2.07429 R18 2.77179 0.00070 0.00173 0.00115 0.00288 2.77467 R19 2.09132 -0.00000 0.00019 -0.00012 0.00007 2.09139 R20 2.07491 -0.00002 -0.00010 0.00011 0.00002 2.07492 R21 1.92497 0.00014 0.00036 0.00017 0.00053 1.92550 R22 1.92655 0.00010 0.00018 0.00029 0.00047 1.92703 R23 1.83727 0.00393 0.00288 0.00200 0.00488 1.84215 A1 1.89941 -0.00025 -0.00066 -0.00167 -0.00233 1.89707 A2 1.90714 -0.00025 0.00178 0.00050 0.00228 1.90942 A3 1.87126 0.00014 0.00345 0.00210 0.00555 1.87681 A4 1.83649 0.00064 0.00577 0.00409 0.00983 1.84632 A5 1.92443 -0.00026 0.00183 -0.00073 0.00104 1.92547 A6 1.96565 0.00007 0.00046 0.00054 0.00101 1.96666 A7 2.02892 -0.00068 0.00240 0.00154 0.00389 2.03280 A8 1.82221 -0.00024 -0.00467 -0.00295 -0.00762 1.81459 A9 1.88601 0.00047 -0.00578 -0.00240 -0.00819 1.87782 A10 2.14757 0.00022 0.00587 0.00221 0.00797 2.15554 A11 2.00798 -0.00137 -0.00013 -0.00027 -0.00051 2.00747 A12 2.12763 0.00115 -0.00572 -0.00195 -0.00778 2.11986 A13 2.00212 0.00007 0.00716 0.00365 0.01077 2.01289 A14 1.86778 -0.00017 -0.00459 -0.00287 -0.00744 1.86034 A15 1.90513 0.00007 0.00128 0.00097 0.00217 1.90730 A16 1.89271 0.00032 -0.00317 -0.00058 -0.00371 1.88900 A17 1.93432 -0.00026 0.00194 0.00042 0.00228 1.93660 A18 1.85486 -0.00004 -0.00373 -0.00217 -0.00590 1.84896 A19 1.96565 -0.00008 -0.00068 -0.00114 -0.00183 1.96382 A20 1.90493 0.00003 -0.00067 -0.00063 -0.00130 1.90363 A21 1.91396 0.00004 0.00103 0.00165 0.00268 1.91664 A22 1.90465 0.00006 -0.00052 -0.00033 -0.00085 1.90379 A23 1.91119 0.00003 0.00155 0.00087 0.00242 1.91361 A24 1.86046 -0.00009 -0.00072 -0.00041 -0.00113 1.85933 A25 1.97507 0.00009 0.00130 -0.00019 0.00110 1.97618 A26 1.90638 -0.00002 0.00002 0.00008 0.00010 1.90648 A27 1.92783 -0.00003 0.00003 0.00023 0.00026 1.92809 A28 1.90335 -0.00004 -0.00020 0.00043 0.00023 1.90358 A29 1.89157 -0.00000 0.00018 -0.00008 0.00009 1.89166 A30 1.85569 -0.00001 -0.00151 -0.00048 -0.00199 1.85370 A31 1.93173 -0.00020 0.00067 -0.00082 -0.00015 1.93157 A32 1.90159 0.00004 0.00177 0.00025 0.00201 1.90360 A33 1.90624 0.00005 -0.00049 0.00043 -0.00006 1.90619 A34 1.98729 0.00019 0.00051 0.00007 0.00058 1.98787 A35 1.87761 -0.00003 -0.00217 0.00001 -0.00216 1.87545 A36 1.85655 -0.00005 -0.00045 0.00012 -0.00033 1.85622 A37 1.91645 0.00008 -0.00027 -0.00111 -0.00138 1.91507 A38 1.91216 -0.00028 -0.00057 -0.00032 -0.00089 1.91127 A39 1.84886 0.00000 -0.00187 -0.00085 -0.00273 1.84614 A40 1.84341 -0.00011 -0.00726 -0.00152 -0.00878 1.83464 D1 -0.88678 -0.00018 0.06689 0.04254 0.10943 -0.77735 D2 -3.08744 0.00039 0.05907 0.03841 0.09747 -2.98997 D3 1.08761 -0.00007 0.06486 0.04163 0.10650 1.19411 D4 -2.92486 -0.00008 0.06213 0.04068 0.10282 -2.82204 D5 1.15767 0.00050 0.05432 0.03656 0.09086 1.24853 D6 -0.95048 0.00004 0.06011 0.03978 0.09990 -0.85058 D7 0.89544 0.00005 -0.15185 -0.09435 -0.24619 0.64925 D8 -2.24702 -0.00012 -0.16772 -0.10421 -0.27199 -2.51901 D9 3.02998 -0.00023 -0.14364 -0.09121 -0.23480 2.79517 D10 -0.11248 -0.00040 -0.15951 -0.10108 -0.26061 -0.37309 D11 -1.17772 -0.00020 -0.15281 -0.09543 -0.24819 -1.42592 D12 1.96301 -0.00037 -0.16869 -0.10529 -0.27400 1.68901 D13 -2.87602 -0.00025 0.07817 0.03757 0.11575 -2.76027 D14 -0.77576 0.00008 0.07536 0.03707 0.11242 -0.66334 D15 1.22471 -0.00002 0.06924 0.03351 0.10274 1.32745 D16 1.31956 -0.00042 0.06746 0.03166 0.09913 1.41869 D17 -2.86336 -0.00009 0.06465 0.03115 0.09580 -2.76757 D18 -0.86290 -0.00018 0.05853 0.02760 0.08612 -0.77678 D19 -0.72085 -0.00003 0.07609 0.03619 0.11230 -0.60855 D20 1.37941 0.00030 0.07329 0.03569 0.10897 1.48837 D21 -2.90331 0.00021 0.06716 0.03213 0.09929 -2.80402 D22 3.13687 0.00023 0.02566 0.01685 0.04240 -3.10392 D23 -0.00558 0.00006 0.00996 0.00712 0.01718 0.01160 D24 3.09242 0.00008 -0.02133 -0.00397 -0.02532 3.06711 D25 0.97425 0.00003 -0.01975 -0.00236 -0.02213 0.95212 D26 -1.05784 0.00009 -0.01908 -0.00245 -0.02154 -1.07938 D27 1.00600 0.00002 -0.01782 -0.00224 -0.02006 0.98594 D28 -1.11218 -0.00003 -0.01624 -0.00063 -0.01687 -1.12904 D29 3.13892 0.00003 -0.01557 -0.00072 -0.01628 3.12264 D30 -1.02370 0.00002 -0.01253 0.00048 -0.01203 -1.03573 D31 3.14131 -0.00003 -0.01096 0.00210 -0.00885 3.13246 D32 1.10922 0.00003 -0.01028 0.00201 -0.00826 1.10096 D33 -3.13367 -0.00003 0.00365 0.00141 0.00506 -3.12862 D34 1.02567 -0.00003 0.00301 0.00093 0.00394 1.02961 D35 -1.00942 0.00001 0.00481 0.00133 0.00614 -1.00328 D36 -1.01533 -0.00000 0.00198 -0.00037 0.00161 -1.01372 D37 -3.13918 0.00000 0.00134 -0.00085 0.00050 -3.13868 D38 1.10891 0.00004 0.00314 -0.00045 0.00270 1.11161 D39 1.01503 -0.00005 0.00169 -0.00056 0.00114 1.01617 D40 -1.10881 -0.00005 0.00105 -0.00103 0.00002 -1.10879 D41 3.13928 -0.00001 0.00285 -0.00063 0.00222 3.14150 D42 3.11366 -0.00009 0.00559 -0.00020 0.00539 3.11905 D43 -0.97160 0.00005 0.00797 -0.00050 0.00747 -0.96413 D44 1.04963 0.00003 0.00814 0.00001 0.00816 1.05779 D45 -1.04398 -0.00008 0.00635 0.00008 0.00643 -1.03756 D46 1.15395 0.00005 0.00873 -0.00023 0.00851 1.16245 D47 -3.10801 0.00004 0.00890 0.00029 0.00920 -3.09881 D48 0.96918 -0.00011 0.00455 -0.00030 0.00425 0.97343 D49 -3.11607 0.00002 0.00693 -0.00061 0.00633 -3.10975 D50 -1.09485 0.00001 0.00711 -0.00009 0.00702 -1.08783 D51 -3.06812 -0.00012 0.00693 -0.00301 0.00392 -3.06420 D52 1.19139 -0.00000 0.00966 -0.00116 0.00850 1.19989 D53 1.06599 -0.00016 0.00370 -0.00275 0.00095 1.06694 D54 -0.95769 -0.00004 0.00644 -0.00090 0.00553 -0.95216 D55 -0.98673 -0.00019 0.00540 -0.00295 0.00245 -0.98428 D56 -3.01041 -0.00008 0.00814 -0.00110 0.00703 -3.00338 Item Value Threshold Converged? Maximum Force 0.004861 0.002500 NO RMS Force 0.000658 0.001667 YES Maximum Displacement 0.561372 0.010000 NO RMS Displacement 0.092930 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468901 0.000000 3 C 2.389499 1.526974 0.000000 4 O 2.734772 2.416831 1.211359 0.000000 5 C 2.468561 1.538372 2.606224 3.719618 0.000000 6 C 3.832739 2.596984 3.389613 4.572590 1.535219 7 C 4.981328 3.950275 4.769294 5.973115 2.552263 8 C 6.320823 5.153817 5.839464 7.031383 3.925290 9 N 7.430815 6.389187 7.124316 8.331678 5.018757 10 O 3.547603 2.434160 1.356832 2.241416 2.831880 11 H 1.018423 2.038092 2.440559 2.307943 3.345171 12 H 1.017821 2.046196 3.270828 3.642878 2.758084 13 H 2.156910 1.111502 2.094389 2.817816 2.153040 14 H 2.510121 2.130620 3.474555 4.462701 1.098911 15 H 2.844463 2.163630 2.753677 3.834245 1.096019 16 H 4.003227 2.803067 3.757519 4.835755 2.162177 17 H 4.266343 2.867187 3.146983 4.313794 2.167223 18 H 5.200756 4.248610 4.865957 6.063937 2.783207 19 H 4.997760 4.217045 5.291885 6.456485 2.789325 20 H 6.578489 5.275985 5.682376 6.845024 4.202357 21 H 6.437621 5.278904 6.085535 7.231487 4.221121 22 H 8.287543 7.182203 7.870504 9.066190 5.885928 23 H 7.647131 6.621834 7.222510 8.430335 5.199424 24 H 4.194947 3.239777 1.865786 2.245173 3.790985 6 7 8 9 10 6 C 0.000000 7 C 1.534028 0.000000 8 C 2.558919 1.530636 0.000000 9 N 3.845775 2.466866 1.468294 0.000000 10 O 3.169598 4.386209 5.286940 6.540695 0.000000 11 H 4.603891 5.867376 7.141959 8.320824 3.761123 12 H 4.016349 5.052006 6.367469 7.418891 4.390140 13 H 2.653684 4.114552 5.091319 6.421335 2.932694 14 H 2.149452 2.747394 4.176213 5.091421 3.894839 15 H 2.182177 2.810806 4.243444 5.176138 2.718845 16 H 1.101442 2.161255 2.784293 4.131269 3.765889 17 H 1.095376 2.163966 2.791726 4.152217 2.554562 18 H 2.162804 1.100854 2.157693 2.705156 4.319216 19 H 2.176222 1.097668 2.146512 2.664433 5.138329 20 H 2.763297 2.162055 1.106714 2.167307 4.925508 21 H 2.804024 2.157494 1.098003 2.080554 5.692712 22 H 4.596612 3.353224 2.050366 1.018929 7.237031 23 H 4.153628 2.737770 2.048349 1.019739 6.516834 24 H 4.111686 5.295835 6.108606 7.352624 0.974825 11 12 13 14 15 11 H 0.000000 12 H 1.642466 0.000000 13 H 2.490058 2.381730 0.000000 14 H 3.501427 2.413753 2.614497 0.000000 15 H 3.692771 3.331772 3.043347 1.752229 0.000000 16 H 4.692936 3.995052 2.418632 2.501334 3.081073 17 H 4.890087 4.649382 2.912962 3.060432 2.537313 18 H 6.097065 5.409559 4.655867 3.076354 2.592575 19 H 5.951168 4.869396 4.376352 2.530312 3.133315 20 H 7.312160 6.769645 5.203293 4.703520 4.435996 21 H 7.215306 6.361631 4.994887 4.368969 4.777136 22 H 9.145478 8.263850 7.111540 5.994369 6.099248 23 H 8.543958 7.735767 6.801114 5.353162 5.141843 24 H 4.215681 5.104045 3.683502 4.837395 3.600808 16 17 18 19 20 16 H 0.000000 17 H 1.760579 0.000000 18 H 3.069290 2.513630 0.000000 19 H 2.526120 3.077323 1.758231 0.000000 20 H 3.072793 2.541475 2.526464 3.060634 0.000000 21 H 2.578742 3.142351 3.063181 2.483253 1.764861 22 H 4.745258 4.792741 3.654723 3.584997 2.473166 23 H 4.663760 4.336595 2.550956 3.064693 2.431941 24 H 4.669372 3.397909 5.167545 6.088077 5.635553 21 22 23 24 21 H 0.000000 22 H 2.343353 0.000000 23 H 2.930404 1.625749 0.000000 24 H 6.527474 8.006967 7.275759 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.531523 1.718699 -0.182636 2 6 0 1.645146 0.644704 0.284847 3 6 0 2.404195 -0.657138 0.038471 4 8 0 3.601245 -0.771193 0.184936 5 6 0 0.261805 0.767672 -0.376843 6 6 0 -0.887852 0.078375 0.371525 7 6 0 -2.250786 0.328607 -0.286531 8 6 0 -3.411422 -0.336750 0.457156 9 7 0 -4.688988 -0.036545 -0.201319 10 8 0 1.632680 -1.709881 -0.332327 11 1 0 3.474739 1.533067 0.153622 12 1 0 2.231254 2.604081 0.219729 13 1 0 1.493689 0.662733 1.385834 14 1 0 0.037415 1.841713 -0.437588 15 1 0 0.323261 0.414019 -1.412416 16 1 0 -0.915337 0.448584 1.408523 17 1 0 -0.699542 -0.999101 0.430116 18 1 0 -2.227080 -0.043258 -1.322405 19 1 0 -2.453528 1.405394 -0.352093 20 1 0 -3.202809 -1.418868 0.558730 21 1 0 -3.464454 0.065004 1.477642 22 1 0 -5.456872 -0.423822 0.345112 23 1 0 -4.725757 -0.508558 -1.104491 24 1 0 2.249372 -2.460279 -0.415256 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0458024 0.4616452 0.4164116 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 544.2196969748 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.014411004 A.U. after 14 cycles Convg = 0.7117D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004376448 RMS 0.000850888 Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.95D-01 RLast= 7.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00034 0.00222 0.00231 0.00250 0.00423 Eigenvalues --- 0.00677 0.00838 0.03329 0.03375 0.03442 Eigenvalues --- 0.03714 0.03877 0.04280 0.04412 0.04480 Eigenvalues --- 0.04646 0.04710 0.04720 0.04775 0.05494 Eigenvalues --- 0.05710 0.07215 0.08262 0.08377 0.08698 Eigenvalues --- 0.09129 0.12172 0.12305 0.12744 0.12844 Eigenvalues --- 0.15464 0.16013 0.16064 0.16102 0.16497 Eigenvalues --- 0.18510 0.19848 0.21266 0.21924 0.22120 Eigenvalues --- 0.22454 0.26000 0.26983 0.27721 0.27795 Eigenvalues --- 0.28023 0.29734 0.34054 0.34256 0.34343 Eigenvalues --- 0.34377 0.34406 0.34444 0.34501 0.34564 Eigenvalues --- 0.34643 0.35415 0.36350 0.42478 0.43939 Eigenvalues --- 0.43955 0.44022 0.44673 0.63382 0.83249 Eigenvalues --- 1.165021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.557 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14273 -0.14273 Cosine: 0.986 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01567357 RMS(Int)= 0.00020884 Iteration 2 RMS(Cart)= 0.00026312 RMS(Int)= 0.00000827 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000827 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77582 -0.00091 -0.00023 0.00507 0.00484 2.78066 R2 1.92454 -0.00000 -0.00008 0.00062 0.00054 1.92508 R3 1.92340 0.00001 -0.00011 0.00072 0.00061 1.92401 R4 2.88556 -0.00078 -0.00005 0.00476 0.00471 2.89028 R5 2.90710 -0.00004 0.00080 0.00123 0.00203 2.90913 R6 2.10043 -0.00082 0.00074 -0.00222 -0.00149 2.09895 R7 2.28914 0.00239 0.00015 0.00401 0.00416 2.29330 R8 2.56404 -0.00262 -0.00062 -0.01745 -0.01808 2.54597 R9 2.90114 -0.00064 0.00004 -0.00106 -0.00102 2.90012 R10 2.07664 -0.00012 -0.00012 -0.00012 -0.00024 2.07640 R11 2.07118 0.00009 0.00015 0.00108 0.00124 2.07241 R12 2.89889 -0.00024 0.00005 -0.00015 -0.00010 2.89879 R13 2.08142 -0.00041 0.00019 0.00034 0.00053 2.08195 R14 2.06996 0.00092 -0.00022 0.00099 0.00078 2.07074 R15 2.89248 -0.00030 -0.00012 -0.00244 -0.00256 2.88992 R16 2.08031 -0.00005 0.00007 0.00071 0.00078 2.08110 R17 2.07429 0.00001 0.00003 0.00046 0.00049 2.07478 R18 2.77467 -0.00003 0.00041 0.00444 0.00485 2.77953 R19 2.09139 -0.00011 0.00001 -0.00014 -0.00013 2.09126 R20 2.07492 -0.00001 0.00000 0.00020 0.00020 2.07513 R21 1.92550 0.00001 0.00008 0.00102 0.00109 1.92659 R22 1.92703 -0.00001 0.00007 0.00112 0.00118 1.92821 R23 1.84215 0.00153 0.00070 0.01246 0.01315 1.85531 A1 1.89707 0.00028 -0.00033 -0.00011 -0.00044 1.89663 A2 1.90942 -0.00022 0.00032 -0.00212 -0.00180 1.90762 A3 1.87681 0.00003 0.00079 -0.00144 -0.00065 1.87616 A4 1.84632 0.00242 0.00140 0.00445 0.00583 1.85215 A5 1.92547 -0.00019 0.00015 -0.00158 -0.00143 1.92404 A6 1.96666 -0.00028 0.00014 0.00609 0.00623 1.97290 A7 2.03280 -0.00313 0.00055 -0.01050 -0.00995 2.02285 A8 1.81459 -0.00007 -0.00109 -0.00312 -0.00423 1.81036 A9 1.87782 0.00118 -0.00117 0.00488 0.00368 1.88150 A10 2.15554 0.00095 0.00114 0.00689 0.00800 2.16354 A11 2.00747 -0.00438 -0.00007 -0.01081 -0.01091 1.99656 A12 2.11986 0.00341 -0.00111 0.00422 0.00308 2.12294 A13 2.01289 -0.00153 0.00154 0.00404 0.00557 2.01846 A14 1.86034 0.00020 -0.00106 -0.00246 -0.00354 1.85680 A15 1.90730 0.00078 0.00031 -0.00144 -0.00114 1.90616 A16 1.88900 0.00127 -0.00053 0.00438 0.00386 1.89286 A17 1.93660 -0.00035 0.00033 -0.00272 -0.00240 1.93420 A18 1.84896 -0.00025 -0.00084 -0.00220 -0.00305 1.84591 A19 1.96382 0.00021 -0.00026 -0.00027 -0.00053 1.96329 A20 1.90363 -0.00013 -0.00019 0.00160 0.00141 1.90504 A21 1.91664 -0.00008 0.00038 0.00028 0.00066 1.91730 A22 1.90379 0.00013 -0.00012 0.00068 0.00056 1.90435 A23 1.91361 -0.00011 0.00035 0.00046 0.00080 1.91442 A24 1.85933 -0.00003 -0.00016 -0.00289 -0.00305 1.85629 A25 1.97618 -0.00009 0.00016 0.00229 0.00244 1.97862 A26 1.90648 0.00007 0.00001 -0.00072 -0.00071 1.90578 A27 1.92809 -0.00005 0.00004 -0.00081 -0.00078 1.92731 A28 1.90358 -0.00005 0.00003 0.00034 0.00037 1.90396 A29 1.89166 0.00009 0.00001 0.00032 0.00034 1.89200 A30 1.85370 0.00003 -0.00028 -0.00165 -0.00194 1.85177 A31 1.93157 -0.00023 -0.00002 -0.00180 -0.00183 1.92975 A32 1.90360 -0.00001 0.00029 0.00269 0.00298 1.90658 A33 1.90619 0.00004 -0.00001 -0.00056 -0.00058 1.90561 A34 1.98787 0.00014 0.00008 0.00239 0.00247 1.99034 A35 1.87545 0.00009 -0.00031 -0.00262 -0.00293 1.87252 A36 1.85622 -0.00002 -0.00005 -0.00023 -0.00028 1.85595 A37 1.91507 0.00003 -0.00020 -0.00130 -0.00151 1.91356 A38 1.91127 -0.00033 -0.00013 -0.00487 -0.00501 1.90626 A39 1.84614 0.00015 -0.00039 -0.00382 -0.00423 1.84191 A40 1.83464 0.00126 -0.00125 -0.00214 -0.00340 1.83124 D1 -0.77735 -0.00107 0.01562 0.00055 0.01616 -0.76119 D2 -2.98997 0.00129 0.01391 0.01156 0.02547 -2.96450 D3 1.19411 0.00010 0.01520 0.00235 0.01756 1.21167 D4 -2.82204 -0.00114 0.01468 0.00354 0.01820 -2.80384 D5 1.24853 0.00122 0.01297 0.01454 0.02751 1.27604 D6 -0.85058 0.00003 0.01426 0.00533 0.01960 -0.83098 D7 0.64925 0.00039 -0.03514 0.02640 -0.00874 0.64051 D8 -2.51901 -0.00003 -0.03882 0.03879 -0.00004 -2.51905 D9 2.79517 -0.00004 -0.03351 0.02088 -0.01265 2.78252 D10 -0.37309 -0.00045 -0.03720 0.03326 -0.00395 -0.37704 D11 -1.42592 -0.00033 -0.03542 0.01901 -0.01639 -1.44231 D12 1.68901 -0.00075 -0.03911 0.03140 -0.00769 1.68132 D13 -2.76027 -0.00073 0.01652 -0.00325 0.01328 -2.74699 D14 -0.66334 0.00008 0.01605 0.00303 0.01907 -0.64427 D15 1.32745 0.00026 0.01466 -0.00150 0.01317 1.34061 D16 1.41869 -0.00154 0.01415 -0.00031 0.01383 1.43253 D17 -2.76757 -0.00073 0.01367 0.00597 0.01963 -2.74794 D18 -0.77678 -0.00054 0.01229 0.00144 0.01372 -0.76305 D19 -0.60855 -0.00042 0.01603 0.00645 0.02249 -0.58606 D20 1.48837 0.00039 0.01555 0.01274 0.02829 1.51666 D21 -2.80402 0.00058 0.01417 0.00821 0.02239 -2.78164 D22 -3.10392 0.00010 0.00605 -0.00480 0.00125 -3.10268 D23 0.01160 -0.00035 0.00245 0.00736 0.00982 0.02142 D24 3.06711 0.00037 -0.00361 -0.01113 -0.01474 3.05237 D25 0.95212 0.00016 -0.00316 -0.01292 -0.01608 0.93604 D26 -1.07938 0.00032 -0.00307 -0.01053 -0.01360 -1.09298 D27 0.98594 0.00017 -0.00286 -0.01376 -0.01663 0.96932 D28 -1.12904 -0.00004 -0.00241 -0.01555 -0.01797 -1.14701 D29 3.12264 0.00012 -0.00232 -0.01315 -0.01549 3.10715 D30 -1.03573 -0.00008 -0.00172 -0.01217 -0.01389 -1.04962 D31 3.13246 -0.00028 -0.00126 -0.01396 -0.01522 3.11724 D32 1.10096 -0.00013 -0.00118 -0.01157 -0.01274 1.08822 D33 -3.12862 -0.00009 0.00072 -0.00668 -0.00596 -3.13458 D34 1.02961 -0.00002 0.00056 -0.00814 -0.00758 1.02203 D35 -1.00328 -0.00007 0.00088 -0.00525 -0.00437 -1.00765 D36 -1.01372 -0.00002 0.00023 -0.00436 -0.00413 -1.01786 D37 -3.13868 0.00004 0.00007 -0.00583 -0.00575 3.13875 D38 1.11161 -0.00001 0.00039 -0.00293 -0.00255 1.10907 D39 1.01617 -0.00005 0.00016 -0.00719 -0.00702 1.00915 D40 -1.10879 0.00002 0.00000 -0.00865 -0.00864 -1.11743 D41 3.14150 -0.00004 0.00032 -0.00575 -0.00544 3.13607 D42 3.11905 -0.00004 0.00077 -0.00710 -0.00633 3.11271 D43 -0.96413 -0.00003 0.00107 -0.00338 -0.00231 -0.96644 D44 1.05779 -0.00005 0.00116 -0.00247 -0.00131 1.05648 D45 -1.03756 -0.00005 0.00092 -0.00624 -0.00532 -1.04288 D46 1.16245 -0.00004 0.00121 -0.00251 -0.00130 1.16115 D47 -3.09881 -0.00005 0.00131 -0.00161 -0.00030 -3.09911 D48 0.97343 0.00002 0.00061 -0.00784 -0.00723 0.96620 D49 -3.10975 0.00003 0.00090 -0.00411 -0.00321 -3.11296 D50 -1.08783 0.00001 0.00100 -0.00321 -0.00221 -1.09004 D51 -3.06420 -0.00013 0.00056 -0.04278 -0.04222 -3.10641 D52 1.19989 -0.00014 0.00121 -0.03468 -0.03348 1.16642 D53 1.06694 -0.00003 0.00014 -0.04671 -0.04657 1.02036 D54 -0.95216 -0.00004 0.00079 -0.03861 -0.03783 -0.98999 D55 -0.98428 -0.00015 0.00035 -0.04608 -0.04572 -1.03001 D56 -3.00338 -0.00016 0.00100 -0.03799 -0.03698 -3.04037 Item Value Threshold Converged? Maximum Force 0.004376 0.002500 NO RMS Force 0.000851 0.001667 YES Maximum Displacement 0.073318 0.010000 NO RMS Displacement 0.015728 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471462 0.000000 3 C 2.398795 1.529468 0.000000 4 O 2.751909 2.426062 1.213561 0.000000 5 C 2.470295 1.539444 2.601181 3.719456 0.000000 6 C 3.834794 2.602003 3.395528 4.583803 1.534679 7 C 4.976992 3.952784 4.774810 5.981765 2.551317 8 C 6.319336 5.159213 5.849496 7.046262 3.924536 9 N 7.423590 6.392538 7.134849 8.345632 5.017123 10 O 3.541797 2.420029 1.347267 2.236741 2.805743 11 H 1.018707 2.040247 2.444416 2.320968 3.345365 12 H 1.018144 2.047454 3.275848 3.655009 2.771495 13 H 2.162896 1.110716 2.092644 2.829256 2.156180 14 H 2.500489 2.128762 3.467117 4.460734 1.098783 15 H 2.851552 2.164215 2.739138 3.820176 1.096673 16 H 4.001539 2.803990 3.761160 4.848399 2.162956 17 H 4.278761 2.879922 3.161978 4.332613 2.167539 18 H 5.195506 4.250744 4.871073 6.069045 2.778342 19 H 4.985529 4.214392 5.292609 6.460621 2.789703 20 H 6.587032 5.289445 5.700900 6.868340 4.204480 21 H 6.435833 5.283309 6.094454 7.247831 4.222196 22 H 8.287540 7.189538 7.878633 9.079027 5.886673 23 H 7.618633 6.608404 7.220589 8.430108 5.175738 24 H 4.198918 3.234492 1.860178 2.238315 3.772539 6 7 8 9 10 6 C 0.000000 7 C 1.533974 0.000000 8 C 2.559800 1.529281 0.000000 9 N 3.847325 2.466274 1.470863 0.000000 10 O 3.158522 4.380035 5.287205 6.545352 0.000000 11 H 4.609964 5.866595 7.146745 8.319428 3.752714 12 H 4.020714 5.052500 6.367340 7.413506 4.380962 13 H 2.657630 4.117143 5.097200 6.425610 2.912351 14 H 2.151759 2.742318 4.175174 5.083860 3.866726 15 H 2.180463 2.814090 4.242352 5.177829 2.682359 16 H 1.101722 2.161828 2.788460 4.134267 3.752237 17 H 1.095787 2.164812 2.791225 4.156047 2.555783 18 H 2.162544 1.101268 2.157090 2.706496 4.316521 19 H 2.175806 1.097927 2.145769 2.659950 5.126832 20 H 2.768419 2.163023 1.106646 2.171219 4.936235 21 H 2.804312 2.155959 1.098109 2.080682 5.689395 22 H 4.599615 3.353505 2.052026 1.019508 7.233336 23 H 4.141329 2.717937 2.047619 1.020365 6.515719 24 H 4.105744 5.293407 6.111690 7.360770 0.981785 11 12 13 14 15 11 H 0.000000 12 H 1.642564 0.000000 13 H 2.503119 2.381851 0.000000 14 H 3.495378 2.425232 2.626928 0.000000 15 H 3.689605 3.356261 3.042717 1.750634 0.000000 16 H 4.699541 3.991616 2.420367 2.512462 3.080967 17 H 4.905521 4.660357 2.919548 3.062535 2.531204 18 H 6.092227 5.411555 4.657601 3.060009 2.591393 19 H 5.943183 4.863653 4.375866 2.526205 3.143547 20 H 7.326959 6.777772 5.215954 4.705181 4.432840 21 H 7.222271 6.359074 5.000484 4.375316 4.778069 22 H 9.151927 8.269028 7.123293 5.997406 6.095740 23 H 8.521017 7.709063 6.791293 5.315072 5.119353 24 H 4.215353 5.104056 3.671477 4.816673 3.568503 16 17 18 19 20 16 H 0.000000 17 H 1.759129 0.000000 18 H 3.069787 2.517392 0.000000 19 H 2.525208 3.077892 1.757492 0.000000 20 H 3.081884 2.545325 2.527745 3.061563 0.000000 21 H 2.582475 3.138944 3.062543 2.482862 1.764708 22 H 4.757905 4.789230 3.646955 3.592566 2.460749 23 H 4.655657 4.335219 2.529246 3.033804 2.444941 24 H 4.662144 3.400329 5.166999 6.081803 5.647221 21 22 23 24 21 H 0.000000 22 H 2.358738 0.000000 23 H 2.930507 1.624105 0.000000 24 H 6.528048 8.003977 7.279504 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.520865 1.730599 -0.179778 2 6 0 1.646016 0.644926 0.290491 3 6 0 2.410695 -0.655629 0.039301 4 8 0 3.611742 -0.771713 0.168689 5 6 0 0.261785 0.750362 -0.374847 6 6 0 -0.889758 0.067859 0.375739 7 6 0 -2.251731 0.322681 -0.282418 8 6 0 -3.415484 -0.340732 0.455325 9 7 0 -4.692088 -0.025090 -0.203531 10 8 0 1.635331 -1.695659 -0.324399 11 1 0 3.470744 1.544765 0.137963 12 1 0 2.223530 2.608627 0.241264 13 1 0 1.495426 0.653791 1.390915 14 1 0 0.037292 1.822973 -0.455056 15 1 0 0.327789 0.381903 -1.405659 16 1 0 -0.915270 0.438755 1.412839 17 1 0 -0.705884 -1.010588 0.438110 18 1 0 -2.226778 -0.044954 -1.320211 19 1 0 -2.450947 1.400511 -0.345965 20 1 0 -3.214671 -1.424582 0.553338 21 1 0 -3.468594 0.057251 1.477398 22 1 0 -5.460211 -0.446047 0.318176 23 1 0 -4.713073 -0.465451 -1.123741 24 1 0 2.253486 -2.453354 -0.412066 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0600982 0.4609328 0.4160121 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 544.2427687737 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.014404063 A.U. after 11 cycles Convg = 0.3253D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004583694 RMS 0.000882972 Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.90D-02 RLast= 1.43D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00031 0.00229 0.00232 0.00253 0.00639 Eigenvalues --- 0.00682 0.00836 0.03301 0.03355 0.03436 Eigenvalues --- 0.03849 0.04020 0.04396 0.04447 0.04526 Eigenvalues --- 0.04659 0.04705 0.04753 0.05031 0.05500 Eigenvalues --- 0.05646 0.07150 0.08267 0.08407 0.08808 Eigenvalues --- 0.09126 0.12181 0.12329 0.12744 0.12865 Eigenvalues --- 0.15965 0.16007 0.16023 0.16284 0.17437 Eigenvalues --- 0.18712 0.20604 0.21758 0.21921 0.22115 Eigenvalues --- 0.23486 0.26358 0.27119 0.27661 0.27889 Eigenvalues --- 0.28025 0.33959 0.34207 0.34273 0.34354 Eigenvalues --- 0.34382 0.34424 0.34456 0.34486 0.34606 Eigenvalues --- 0.35002 0.36037 0.37212 0.43819 0.43951 Eigenvalues --- 0.43956 0.44018 0.52194 0.59306 0.65398 Eigenvalues --- 1.059461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.48741 0.28778 0.22480 Cosine: 0.962 > 0.840 Length: 0.975 GDIIS step was calculated using 3 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01351180 RMS(Int)= 0.00008021 Iteration 2 RMS(Cart)= 0.00010916 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78066 -0.00297 -0.00212 -0.00301 -0.00514 2.77552 R2 1.92508 -0.00006 -0.00015 -0.00017 -0.00033 1.92475 R3 1.92401 -0.00022 -0.00014 -0.00042 -0.00055 1.92346 R4 2.89028 -0.00159 -0.00234 -0.00183 -0.00417 2.88610 R5 2.90913 -0.00020 -0.00229 0.00310 0.00080 2.90993 R6 2.09895 -0.00047 -0.00040 0.00057 0.00016 2.09911 R7 2.29330 -0.00022 -0.00237 -0.00001 -0.00238 2.29092 R8 2.54597 0.00458 0.01024 0.00104 0.01128 2.55725 R9 2.90012 -0.00062 0.00046 0.00000 0.00046 2.90058 R10 2.07640 -0.00004 0.00031 -0.00057 -0.00026 2.07614 R11 2.07241 -0.00033 -0.00087 0.00039 -0.00048 2.07193 R12 2.89879 -0.00029 -0.00003 0.00021 0.00018 2.89897 R13 2.08195 -0.00053 -0.00058 -0.00008 -0.00065 2.08130 R14 2.07074 0.00069 -0.00006 -0.00013 -0.00019 2.07055 R15 2.88992 0.00014 0.00150 0.00042 0.00192 2.89184 R16 2.08110 -0.00019 -0.00051 -0.00009 -0.00061 2.08049 R17 2.07478 -0.00013 -0.00030 -0.00003 -0.00033 2.07445 R18 2.77953 -0.00125 -0.00314 -0.00029 -0.00342 2.77610 R19 2.09126 -0.00018 0.00005 -0.00002 0.00004 2.09129 R20 2.07513 0.00001 -0.00011 -0.00011 -0.00022 2.07491 R21 1.92659 -0.00024 -0.00068 -0.00001 -0.00069 1.92590 R22 1.92821 -0.00020 -0.00071 -0.00012 -0.00084 1.92737 R23 1.85531 -0.00439 -0.00784 -0.00079 -0.00863 1.84667 A1 1.89663 0.00001 0.00075 0.00281 0.00356 1.90018 A2 1.90762 0.00001 0.00041 0.00240 0.00280 1.91042 A3 1.87616 0.00001 -0.00091 0.00258 0.00165 1.87780 A4 1.85215 0.00103 -0.00520 0.00564 0.00044 1.85258 A5 1.92404 0.00019 0.00050 0.00077 0.00127 1.92531 A6 1.97290 -0.00047 -0.00342 0.00191 -0.00152 1.97137 A7 2.02285 -0.00169 0.00423 -0.00456 -0.00032 2.02253 A8 1.81036 0.00025 0.00388 -0.00133 0.00258 1.81294 A9 1.88150 0.00062 -0.00005 -0.00243 -0.00245 1.87905 A10 2.16354 -0.00152 -0.00589 0.00357 -0.00231 2.16123 A11 1.99656 -0.00132 0.00571 -0.00504 0.00067 1.99723 A12 2.12294 0.00283 0.00017 0.00135 0.00152 2.12446 A13 2.01846 -0.00223 -0.00528 0.00118 -0.00409 2.01437 A14 1.85680 0.00071 0.00349 -0.00148 0.00201 1.85881 A15 1.90616 0.00090 0.00010 0.00049 0.00061 1.90676 A16 1.89286 0.00105 -0.00114 0.00172 0.00057 1.89343 A17 1.93420 0.00003 0.00072 -0.00136 -0.00063 1.93356 A18 1.84591 -0.00028 0.00289 -0.00070 0.00219 1.84811 A19 1.96329 0.00032 0.00068 0.00040 0.00109 1.96438 A20 1.90504 -0.00018 -0.00043 -0.00063 -0.00107 1.90398 A21 1.91730 -0.00013 -0.00094 0.00034 -0.00060 1.91670 A22 1.90435 0.00006 -0.00009 0.00003 -0.00006 1.90429 A23 1.91442 -0.00019 -0.00096 0.00001 -0.00095 1.91347 A24 1.85629 0.00011 0.00181 -0.00019 0.00162 1.85791 A25 1.97862 -0.00036 -0.00150 -0.00001 -0.00151 1.97711 A26 1.90578 0.00015 0.00034 0.00010 0.00044 1.90622 A27 1.92731 0.00001 0.00034 -0.00000 0.00034 1.92765 A28 1.90396 0.00002 -0.00024 -0.00051 -0.00075 1.90321 A29 1.89200 0.00014 -0.00019 0.00021 0.00002 1.89202 A30 1.85177 0.00006 0.00144 0.00021 0.00165 1.85342 A31 1.92975 -0.00006 0.00097 0.00060 0.00157 1.93132 A32 1.90658 -0.00009 -0.00198 -0.00012 -0.00210 1.90448 A33 1.90561 -0.00001 0.00031 -0.00009 0.00022 1.90583 A34 1.99034 -0.00012 -0.00140 -0.00014 -0.00154 1.98880 A35 1.87252 0.00024 0.00199 -0.00025 0.00174 1.87426 A36 1.85595 0.00005 0.00022 -0.00003 0.00018 1.85613 A37 1.91356 -0.00014 0.00108 0.00050 0.00158 1.91514 A38 1.90626 -0.00006 0.00277 -0.00033 0.00244 1.90870 A39 1.84191 0.00028 0.00278 0.00046 0.00325 1.84515 A40 1.83124 0.00244 0.00371 0.00204 0.00575 1.83699 D1 -0.76119 -0.00059 -0.03288 0.03395 0.00108 -0.76011 D2 -2.96450 0.00069 -0.03497 0.03533 0.00038 -2.96412 D3 1.21167 0.00007 -0.03294 0.03660 0.00366 1.21532 D4 -2.80384 -0.00062 -0.03244 0.02794 -0.00450 -2.80834 D5 1.27604 0.00065 -0.03453 0.02932 -0.00520 1.27083 D6 -0.83098 0.00004 -0.03250 0.03059 -0.00193 -0.83291 D7 0.64051 0.00020 0.05982 -0.08022 -0.02039 0.62011 D8 -2.51905 -0.00068 0.06116 -0.08800 -0.02682 -2.54587 D9 2.78252 0.00013 0.05927 -0.07791 -0.01863 2.76389 D10 -0.37704 -0.00075 0.06061 -0.08568 -0.02505 -0.40209 D11 -1.44231 0.00017 0.06420 -0.08425 -0.02008 -1.46238 D12 1.68132 -0.00072 0.06554 -0.09202 -0.02650 1.65482 D13 -2.74699 -0.00066 -0.03283 0.02803 -0.00480 -2.75180 D14 -0.64427 -0.00020 -0.03505 0.02987 -0.00517 -0.64944 D15 1.34061 0.00027 -0.02984 0.02854 -0.00130 1.33932 D16 1.43253 -0.00097 -0.02938 0.02323 -0.00615 1.42638 D17 -2.74794 -0.00050 -0.03160 0.02508 -0.00651 -2.75445 D18 -0.76305 -0.00004 -0.02639 0.02375 -0.00264 -0.76570 D19 -0.58606 -0.00071 -0.03678 0.02928 -0.00751 -0.59356 D20 1.51666 -0.00025 -0.03900 0.03113 -0.00787 1.50880 D21 -2.78164 0.00022 -0.03379 0.02980 -0.00400 -2.78564 D22 -3.10268 0.00023 -0.01017 0.00718 -0.00296 -3.10564 D23 0.02142 -0.00068 -0.00889 -0.00036 -0.00928 0.01214 D24 3.05237 0.00044 0.01325 -0.00090 0.01235 3.06472 D25 0.93604 0.00028 0.01321 -0.00076 0.01245 0.94850 D26 -1.09298 0.00033 0.01181 -0.00036 0.01145 -1.08153 D27 0.96932 0.00020 0.01303 -0.00103 0.01201 0.98132 D28 -1.14701 0.00005 0.01300 -0.00089 0.01211 -1.13490 D29 3.10715 0.00009 0.01160 -0.00049 0.01111 3.11826 D30 -1.04962 -0.00009 0.00982 -0.00044 0.00938 -1.04024 D31 3.11724 -0.00025 0.00979 -0.00030 0.00949 3.12673 D32 1.08822 -0.00020 0.00839 0.00010 0.00848 1.09670 D33 -3.13458 -0.00007 0.00192 -0.00161 0.00031 -3.13427 D34 1.02203 0.00004 0.00300 -0.00102 0.00198 1.02401 D35 -1.00765 -0.00013 0.00086 -0.00134 -0.00048 -1.00814 D36 -1.01786 -0.00005 0.00176 -0.00213 -0.00037 -1.01823 D37 3.13875 0.00006 0.00284 -0.00154 0.00130 3.14005 D38 1.10907 -0.00011 0.00070 -0.00186 -0.00116 1.10791 D39 1.00915 0.00001 0.00334 -0.00233 0.00101 1.01016 D40 -1.11743 0.00012 0.00443 -0.00175 0.00268 -1.11476 D41 3.13607 -0.00005 0.00229 -0.00207 0.00022 3.13629 D42 3.11271 0.00012 0.00203 -0.00085 0.00119 3.11390 D43 -0.96644 -0.00014 -0.00049 -0.00069 -0.00118 -0.96762 D44 1.05648 -0.00014 -0.00116 -0.00084 -0.00200 1.05447 D45 -1.04288 0.00008 0.00128 -0.00109 0.00019 -1.04269 D46 1.16115 -0.00018 -0.00125 -0.00093 -0.00218 1.15897 D47 -3.09911 -0.00017 -0.00192 -0.00109 -0.00300 -3.10211 D48 0.96620 0.00024 0.00275 -0.00099 0.00176 0.96796 D49 -3.11296 -0.00002 0.00022 -0.00083 -0.00061 -3.11357 D50 -1.09004 -0.00001 -0.00045 -0.00099 -0.00143 -1.09147 D51 -3.10641 -0.00001 0.02076 0.00208 0.02284 -3.08357 D52 1.16642 -0.00023 0.01525 0.00144 0.01669 1.18311 D53 1.02036 0.00024 0.02366 0.00187 0.02553 1.04589 D54 -0.98999 0.00002 0.01815 0.00123 0.01939 -0.97061 D55 -1.03001 0.00009 0.02289 0.00216 0.02504 -1.00497 D56 -3.04037 -0.00013 0.01738 0.00152 0.01890 -3.02147 Item Value Threshold Converged? Maximum Force 0.004584 0.002500 NO RMS Force 0.000883 0.001667 YES Maximum Displacement 0.057097 0.010000 NO RMS Displacement 0.013503 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468744 0.000000 3 C 2.395258 1.527260 0.000000 4 O 2.739940 2.421514 1.212300 0.000000 5 C 2.469535 1.539869 2.599417 3.713382 0.000000 6 C 3.832462 2.599214 3.386991 4.576183 1.534921 7 C 4.980760 3.952506 4.764613 5.970748 2.552524 8 C 6.320821 5.156675 5.835850 7.033782 3.925570 9 N 7.429705 6.391831 7.120869 8.331359 5.019125 10 O 3.551480 2.423532 1.353238 2.241904 2.812285 11 H 1.018535 2.040197 2.443938 2.312248 3.346029 12 H 1.017851 2.046771 3.273874 3.647392 2.770220 13 H 2.159510 1.110803 2.092843 2.834733 2.154759 14 H 2.504753 2.130568 3.467248 4.455960 1.098646 15 H 2.851027 2.164847 2.739273 3.811621 1.096419 16 H 4.000135 2.804133 3.758010 4.849517 2.162125 17 H 4.269168 2.870588 3.145777 4.318195 2.167241 18 H 5.199460 4.249375 4.858042 6.052081 2.780916 19 H 4.996572 4.219522 5.288187 6.455372 2.791568 20 H 6.581101 5.280888 5.680525 6.849073 4.203051 21 H 6.437082 5.281143 6.082530 7.239503 4.221967 22 H 8.289413 7.186501 7.865792 9.066730 5.887502 23 H 7.635474 6.615918 7.211842 8.418874 5.188832 24 H 4.205516 3.235617 1.866003 2.249515 3.772867 6 7 8 9 10 6 C 0.000000 7 C 1.534071 0.000000 8 C 2.559455 1.530297 0.000000 9 N 3.846564 2.466983 1.469050 0.000000 10 O 3.143289 4.362548 5.259085 6.517966 0.000000 11 H 4.608141 5.869691 7.147056 8.323803 3.762950 12 H 4.021192 5.060884 6.374566 7.426463 4.388484 13 H 2.653089 4.115575 5.092719 6.422812 2.905540 14 H 2.152292 2.749597 4.180982 5.093740 3.875709 15 H 2.180029 2.810688 4.240679 5.175754 2.701176 16 H 1.101376 2.161610 2.787543 4.132705 3.737405 17 H 1.095688 2.164132 2.789894 4.153196 2.527718 18 H 2.162716 1.100948 2.157187 2.707087 4.300675 19 H 2.176005 1.097751 2.146543 2.662230 5.116722 20 H 2.766355 2.162375 1.106664 2.168576 4.898842 21 H 2.802911 2.156925 1.097993 2.080320 5.660166 22 H 4.598297 3.354050 2.051244 1.019145 7.207676 23 H 4.148158 2.728172 2.047380 1.019923 6.494152 24 H 4.087609 5.269050 6.076938 7.324065 0.977218 11 12 13 14 15 11 H 0.000000 12 H 1.643180 0.000000 13 H 2.503576 2.380865 0.000000 14 H 3.499805 2.426917 2.623602 0.000000 15 H 3.690300 3.353566 3.042346 1.751774 0.000000 16 H 4.700138 3.992610 2.419057 2.507254 3.079801 17 H 4.895290 4.654211 2.908506 3.062617 2.533336 18 H 6.094310 5.420044 4.654832 3.072099 2.589450 19 H 5.954182 4.879600 4.379872 2.534963 3.138521 20 H 7.319003 6.777755 5.205573 4.708174 4.430464 21 H 7.223160 6.366199 4.996333 4.377585 4.775413 22 H 9.152303 8.275460 7.116144 6.001955 6.096335 23 H 8.534587 7.733255 6.795130 5.339775 5.129292 24 H 4.224991 5.109321 3.667489 4.820018 3.576691 16 17 18 19 20 16 H 0.000000 17 H 1.759840 0.000000 18 H 3.069468 2.515812 0.000000 19 H 2.524818 3.077402 1.758187 0.000000 20 H 3.080335 2.542010 2.525236 3.061102 0.000000 21 H 2.580460 3.136579 3.062670 2.484389 1.764752 22 H 4.751798 4.790064 3.652366 3.588841 2.467570 23 H 4.660309 4.336422 2.541340 3.048692 2.437384 24 H 4.647479 3.371256 5.140953 6.064837 5.602919 21 22 23 24 21 H 0.000000 22 H 2.350573 0.000000 23 H 2.930062 1.625464 0.000000 24 H 6.494457 7.970557 7.245440 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.533373 1.722550 -0.172301 2 6 0 1.650106 0.644409 0.291015 3 6 0 2.402204 -0.660059 0.035606 4 8 0 3.603444 -0.779489 0.147098 5 6 0 0.266466 0.763909 -0.374160 6 6 0 -0.885626 0.079594 0.374423 7 6 0 -2.247331 0.329764 -0.286295 8 6 0 -3.409747 -0.336937 0.452695 9 7 0 -4.686623 -0.029894 -0.205652 10 8 0 1.611724 -1.704744 -0.303552 11 1 0 3.482338 1.529582 0.143361 12 1 0 2.242635 2.603053 0.247470 13 1 0 1.496976 0.652558 1.391182 14 1 0 0.046244 1.837885 -0.445571 15 1 0 0.329324 0.401068 -1.406890 16 1 0 -0.913696 0.452248 1.410459 17 1 0 -0.699425 -0.998323 0.437336 18 1 0 -2.220777 -0.040691 -1.322705 19 1 0 -2.449995 1.406689 -0.351225 20 1 0 -3.203690 -1.419848 0.550428 21 1 0 -3.463501 0.060909 1.474662 22 1 0 -5.454898 -0.434166 0.328177 23 1 0 -4.714613 -0.484877 -1.118039 24 1 0 2.218054 -2.464885 -0.401042 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0542915 0.4624806 0.4168977 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 544.4913916565 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.014567190 A.U. after 11 cycles Convg = 0.4664D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001955477 RMS 0.000469400 Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 8.96D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00028 0.00229 0.00231 0.00249 0.00570 Eigenvalues --- 0.00686 0.00814 0.03272 0.03359 0.03429 Eigenvalues --- 0.03785 0.03928 0.04351 0.04430 0.04494 Eigenvalues --- 0.04680 0.04707 0.04756 0.04798 0.05473 Eigenvalues --- 0.05527 0.07141 0.08271 0.08390 0.08763 Eigenvalues --- 0.09121 0.12185 0.12318 0.12742 0.12782 Eigenvalues --- 0.15979 0.16015 0.16076 0.16319 0.16870 Eigenvalues --- 0.18834 0.19844 0.21734 0.21908 0.22201 Eigenvalues --- 0.23013 0.24897 0.26908 0.27717 0.27900 Eigenvalues --- 0.28064 0.31817 0.34187 0.34241 0.34331 Eigenvalues --- 0.34383 0.34404 0.34437 0.34457 0.34607 Eigenvalues --- 0.34940 0.35411 0.36303 0.37658 0.43835 Eigenvalues --- 0.43956 0.43974 0.44026 0.54710 0.64348 Eigenvalues --- 1.035071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.42423 -1.25056 -0.88533 -0.28834 Cosine: 0.954 > 0.500 Length: 1.579 GDIIS step was calculated using 4 of the last 15 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.05853404 RMS(Int)= 0.00421797 Iteration 2 RMS(Cart)= 0.00565274 RMS(Int)= 0.00003692 Iteration 3 RMS(Cart)= 0.00004242 RMS(Int)= 0.00002606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002606 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77552 -0.00168 -0.00608 -0.00428 -0.01036 2.76517 R2 1.92475 -0.00011 -0.00027 -0.00069 -0.00096 1.92379 R3 1.92346 -0.00012 -0.00072 -0.00058 -0.00130 1.92216 R4 2.88610 -0.00049 -0.00393 0.00125 -0.00268 2.88343 R5 2.90993 -0.00008 0.00499 0.00343 0.00843 2.91836 R6 2.09911 -0.00039 0.00013 0.00072 0.00085 2.09996 R7 2.29092 0.00085 -0.00049 0.00031 -0.00018 2.29073 R8 2.55725 0.00004 0.00410 -0.00154 0.00257 2.55982 R9 2.90058 -0.00056 -0.00000 -0.00094 -0.00095 2.89963 R10 2.07614 -0.00001 -0.00097 -0.00019 -0.00115 2.07499 R11 2.07193 -0.00015 0.00050 0.00001 0.00051 2.07244 R12 2.89897 -0.00030 0.00036 -0.00074 -0.00038 2.89860 R13 2.08130 -0.00032 -0.00048 0.00019 -0.00029 2.08100 R14 2.07055 0.00059 0.00002 -0.00031 -0.00029 2.07026 R15 2.89184 -0.00024 0.00118 -0.00131 -0.00012 2.89172 R16 2.08049 -0.00005 -0.00034 0.00028 -0.00006 2.08043 R17 2.07445 -0.00003 -0.00014 0.00003 -0.00011 2.07434 R18 2.77610 -0.00039 -0.00149 0.00051 -0.00098 2.77512 R19 2.09129 -0.00011 -0.00004 0.00003 -0.00001 2.09129 R20 2.07491 0.00004 -0.00024 0.00029 0.00004 2.07495 R21 1.92590 -0.00011 -0.00019 -0.00015 -0.00034 1.92557 R22 1.92737 -0.00003 -0.00042 0.00018 -0.00024 1.92713 R23 1.84667 -0.00058 -0.00343 0.00106 -0.00237 1.84430 A1 1.90018 -0.00015 0.00624 -0.00153 0.00468 1.90486 A2 1.91042 -0.00015 0.00449 0.00055 0.00500 1.91542 A3 1.87780 0.00012 0.00406 0.00193 0.00592 1.88372 A4 1.85258 0.00120 0.00903 0.00388 0.01290 1.86548 A5 1.92531 -0.00019 0.00143 -0.00302 -0.00154 1.92377 A6 1.97137 -0.00024 0.00329 0.00013 0.00340 1.97477 A7 2.02253 -0.00150 -0.00952 0.00018 -0.00937 2.01316 A8 1.81294 -0.00002 -0.00077 -0.00022 -0.00111 1.81183 A9 1.87905 0.00071 -0.00336 -0.00073 -0.00414 1.87491 A10 2.16123 -0.00026 0.00512 0.00367 0.00869 2.16992 A11 1.99723 -0.00171 -0.00952 -0.00154 -0.01117 1.98606 A12 2.12446 0.00196 0.00425 -0.00238 0.00177 2.12623 A13 2.01437 -0.00142 -0.00023 0.00117 0.00093 2.01530 A14 1.85881 0.00040 -0.00119 -0.00076 -0.00196 1.85685 A15 1.90676 0.00060 0.00063 0.00029 0.00091 1.90767 A16 1.89343 0.00083 0.00407 -0.00021 0.00387 1.89730 A17 1.93356 -0.00007 -0.00311 0.00064 -0.00248 1.93108 A18 1.84811 -0.00022 0.00004 -0.00144 -0.00140 1.84671 A19 1.96438 0.00010 0.00125 -0.00080 0.00044 1.96482 A20 1.90398 -0.00006 -0.00109 0.00034 -0.00076 1.90322 A21 1.91670 -0.00007 0.00008 -0.00018 -0.00010 1.91660 A22 1.90429 0.00008 0.00022 -0.00019 0.00003 1.90432 A23 1.91347 -0.00005 -0.00055 0.00098 0.00043 1.91390 A24 1.85791 0.00001 0.00003 -0.00011 -0.00008 1.85783 A25 1.97711 -0.00025 -0.00041 -0.00126 -0.00167 1.97543 A26 1.90622 0.00009 0.00023 0.00004 0.00027 1.90648 A27 1.92765 0.00004 -0.00001 0.00084 0.00083 1.92848 A28 1.90321 0.00004 -0.00111 0.00054 -0.00056 1.90264 A29 1.89202 0.00009 0.00040 -0.00021 0.00019 1.89222 A30 1.85342 0.00001 0.00098 0.00013 0.00111 1.85453 A31 1.93132 -0.00026 0.00137 -0.00161 -0.00024 1.93108 A32 1.90448 -0.00002 -0.00084 -0.00086 -0.00170 1.90278 A33 1.90583 0.00004 -0.00014 0.00037 0.00023 1.90605 A34 1.98880 0.00007 -0.00056 0.00059 0.00003 1.98884 A35 1.87426 0.00019 0.00013 0.00142 0.00155 1.87582 A36 1.85613 -0.00001 0.00002 0.00021 0.00023 1.85636 A37 1.91514 -0.00012 0.00140 -0.00122 0.00017 1.91532 A38 1.90870 -0.00008 -0.00019 0.00079 0.00059 1.90929 A39 1.84515 0.00015 0.00179 -0.00046 0.00131 1.84647 A40 1.83699 0.00125 0.00625 0.00024 0.00649 1.84349 D1 -0.76011 -0.00054 0.04468 0.02555 0.07023 -0.68988 D2 -2.96412 0.00062 0.04953 0.02462 0.07416 -2.88996 D3 1.21532 0.00002 0.05060 0.02761 0.07826 1.29358 D4 -2.80834 -0.00051 0.03371 0.02379 0.05747 -2.75087 D5 1.27083 0.00066 0.03857 0.02286 0.06140 1.33223 D6 -0.83291 0.00006 0.03963 0.02586 0.06550 -0.76741 D7 0.62011 0.00027 -0.10988 -0.06271 -0.17255 0.44756 D8 -2.54587 -0.00035 -0.12064 -0.07426 -0.19490 -2.74077 D9 2.76389 -0.00004 -0.10738 -0.06352 -0.17092 2.59297 D10 -0.40209 -0.00066 -0.11814 -0.07507 -0.19328 -0.59537 D11 -1.46238 0.00002 -0.11727 -0.06447 -0.18171 -1.64409 D12 1.65482 -0.00060 -0.12803 -0.07603 -0.20406 1.45076 D13 -2.75180 -0.00052 0.03137 0.00314 0.03452 -2.71728 D14 -0.64944 -0.00007 0.03554 0.00306 0.03859 -0.61084 D15 1.33932 0.00017 0.03526 0.00114 0.03639 1.37571 D16 1.42638 -0.00089 0.02515 0.00024 0.02541 1.45179 D17 -2.75445 -0.00044 0.02932 0.00016 0.02948 -2.72497 D18 -0.76570 -0.00020 0.02903 -0.00176 0.02728 -0.73841 D19 -0.59356 -0.00048 0.03413 0.00092 0.03504 -0.55852 D20 1.50880 -0.00003 0.03830 0.00084 0.03912 1.54792 D21 -2.78564 0.00021 0.03801 -0.00108 0.03692 -2.74872 D22 -3.10564 0.00025 0.00547 0.01043 0.01584 -3.08980 D23 0.01214 -0.00039 -0.00507 -0.00076 -0.00577 0.00637 D24 3.06472 0.00032 0.00448 0.00636 0.01084 3.07556 D25 0.94850 0.00020 0.00415 0.00689 0.01104 0.95954 D26 -1.08153 0.00027 0.00470 0.00692 0.01163 -1.06990 D27 0.98132 0.00012 0.00320 0.00672 0.00991 0.99123 D28 -1.13490 0.00000 0.00287 0.00725 0.01011 -1.12479 D29 3.11826 0.00007 0.00342 0.00729 0.01070 3.12896 D30 -1.04024 -0.00005 0.00250 0.00822 0.01072 -1.02952 D31 3.12673 -0.00017 0.00217 0.00875 0.01092 3.13765 D32 1.09670 -0.00010 0.00272 0.00879 0.01151 1.10821 D33 -3.13427 -0.00006 -0.00403 -0.00216 -0.00619 -3.14045 D34 1.02401 -0.00000 -0.00250 -0.00203 -0.00453 1.01948 D35 -1.00814 -0.00010 -0.00381 -0.00270 -0.00651 -1.01464 D36 -1.01823 -0.00002 -0.00444 -0.00239 -0.00683 -1.02506 D37 3.14005 0.00004 -0.00291 -0.00226 -0.00517 3.13487 D38 1.10791 -0.00006 -0.00422 -0.00293 -0.00715 1.10075 D39 1.01016 0.00000 -0.00460 -0.00207 -0.00667 1.00349 D40 -1.11476 0.00006 -0.00307 -0.00194 -0.00501 -1.11977 D41 3.13629 -0.00003 -0.00437 -0.00262 -0.00699 3.12930 D42 3.11390 0.00004 -0.00252 0.00104 -0.00148 3.11243 D43 -0.96762 -0.00006 -0.00288 0.00005 -0.00283 -0.97045 D44 1.05447 -0.00006 -0.00340 0.00003 -0.00337 1.05110 D45 -1.04269 0.00002 -0.00330 0.00064 -0.00267 -1.04535 D46 1.15897 -0.00009 -0.00367 -0.00035 -0.00402 1.15495 D47 -3.10211 -0.00009 -0.00418 -0.00037 -0.00456 -3.10667 D48 0.96796 0.00010 -0.00252 0.00097 -0.00155 0.96641 D49 -3.11357 -0.00000 -0.00288 -0.00002 -0.00290 -3.11647 D50 -1.09147 -0.00000 -0.00340 -0.00004 -0.00344 -1.09491 D51 -3.08357 -0.00009 0.00584 -0.00922 -0.00337 -3.08695 D52 1.18311 -0.00016 0.00305 -0.00843 -0.00538 1.17773 D53 1.04589 0.00008 0.00631 -0.00727 -0.00096 1.04494 D54 -0.97061 0.00002 0.00352 -0.00648 -0.00296 -0.97357 D55 -1.00497 -0.00007 0.00652 -0.00882 -0.00230 -1.00726 D56 -3.02147 -0.00014 0.00373 -0.00803 -0.00430 -3.02577 Item Value Threshold Converged? Maximum Force 0.001955 0.002500 YES RMS Force 0.000469 0.001667 YES Maximum Displacement 0.278995 0.010000 NO RMS Displacement 0.058572 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463264 0.000000 3 C 2.401307 1.525843 0.000000 4 O 2.715798 2.425637 1.212205 0.000000 5 C 2.467473 1.544329 2.594338 3.684317 0.000000 6 C 3.822979 2.603329 3.395774 4.597066 1.534421 7 C 4.974831 3.957293 4.763670 5.961047 2.552318 8 C 6.311005 5.159728 5.838745 7.050445 3.924259 9 N 7.422569 6.395676 7.118880 8.327394 5.018331 10 O 3.595733 2.414714 1.354597 2.244132 2.844517 11 H 1.018027 2.038230 2.430876 2.277005 3.340308 12 H 1.017165 2.044859 3.270487 3.626910 2.799993 13 H 2.157394 1.111252 2.091071 2.906712 2.155830 14 H 2.488941 2.132508 3.457560 4.415727 1.098036 15 H 2.868190 2.169633 2.723126 3.730597 1.096689 16 H 3.980442 2.811459 3.781477 4.917560 2.161012 17 H 4.262763 2.868816 3.154953 4.349103 2.166611 18 H 5.199261 4.250010 4.844656 6.002690 2.779077 19 H 4.992188 4.230296 5.290322 6.443486 2.795137 20 H 6.569760 5.278397 5.680257 6.869297 4.198341 21 H 6.422313 5.285816 6.092841 7.285849 4.221104 22 H 8.280669 7.189964 7.865808 9.076630 5.886444 23 H 7.629369 6.615791 7.201998 8.389739 5.185017 24 H 4.249184 3.231106 1.870707 2.258467 3.791009 6 7 8 9 10 6 C 0.000000 7 C 1.533871 0.000000 8 C 2.557825 1.530232 0.000000 9 N 3.844801 2.466300 1.468533 0.000000 10 O 3.123713 4.367791 5.229319 6.507915 0.000000 11 H 4.608801 5.867574 7.147676 8.322873 3.770296 12 H 4.024162 5.084796 6.383946 7.449020 4.405721 13 H 2.643461 4.113411 5.084834 6.419097 2.800861 14 H 2.154277 2.757196 4.188566 5.103099 3.908478 15 H 2.177997 2.803757 4.232655 5.167214 2.795225 16 H 1.101220 2.161341 2.788552 4.131859 3.683387 17 H 1.095533 2.164155 2.785257 4.149742 2.484788 18 H 2.162712 1.100914 2.156689 2.707165 4.339215 19 H 2.176382 1.097691 2.146586 2.661068 5.132696 20 H 2.764032 2.161056 1.106662 2.168138 4.852674 21 H 2.799630 2.157052 1.098015 2.081036 5.604555 22 H 4.596337 3.353468 2.050774 1.018966 7.180590 23 H 4.145782 2.725323 2.047237 1.019795 6.503299 24 H 4.072779 5.265247 6.046472 7.305569 0.975962 11 12 13 14 15 11 H 0.000000 12 H 1.645768 0.000000 13 H 2.534028 2.363637 0.000000 14 H 3.490225 2.464315 2.639192 0.000000 15 H 3.678356 3.411546 3.039543 1.750576 0.000000 16 H 4.710822 3.968285 2.419805 2.505108 3.077927 17 H 4.891519 4.649204 2.877477 3.063644 2.535050 18 H 6.082276 5.459305 4.646213 3.078385 2.579933 19 H 5.958821 4.914312 4.393242 2.547555 3.134732 20 H 7.313811 6.778604 5.185144 4.711698 4.419266 21 H 7.231127 6.361318 4.992959 4.385657 4.768694 22 H 9.153366 8.291170 7.110734 6.011642 6.087145 23 H 8.525010 7.762249 6.785730 5.345049 5.117260 24 H 4.233439 5.126050 3.591291 4.839780 3.632090 16 17 18 19 20 16 H 0.000000 17 H 1.759538 0.000000 18 H 3.069300 2.518044 0.000000 19 H 2.522538 3.077685 1.758845 0.000000 20 H 3.083862 2.536018 2.521662 3.060246 0.000000 21 H 2.579566 3.127644 3.062495 2.485999 1.764921 22 H 4.752227 4.784733 3.651344 3.588692 2.466853 23 H 4.659178 4.335115 2.538714 3.043655 2.438344 24 H 4.614416 3.341189 5.156417 6.070719 5.558113 21 22 23 24 21 H 0.000000 22 H 2.352364 0.000000 23 H 2.930878 1.626026 0.000000 24 H 6.447662 7.938426 7.239137 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.527123 1.733900 -0.107397 2 6 0 1.655698 0.634161 0.307737 3 6 0 2.403702 -0.661470 0.007693 4 8 0 3.610740 -0.755740 -0.052403 5 6 0 0.270772 0.768325 -0.362286 6 6 0 -0.888298 0.085759 0.376027 7 6 0 -2.244093 0.337824 -0.295570 8 6 0 -3.410582 -0.335633 0.430633 9 7 0 -4.682628 -0.026158 -0.234734 10 8 0 1.595094 -1.738829 -0.135076 11 1 0 3.488672 1.509773 0.140734 12 1 0 2.266374 2.584122 0.386321 13 1 0 1.491762 0.597526 1.406219 14 1 0 0.061415 1.844198 -0.428243 15 1 0 0.332927 0.412030 -1.397621 16 1 0 -0.924051 0.458711 1.411553 17 1 0 -0.703833 -0.992188 0.440797 18 1 0 -2.208377 -0.028072 -1.333288 19 1 0 -2.448623 1.414582 -0.356268 20 1 0 -3.202437 -1.418824 0.520474 21 1 0 -3.471250 0.053729 1.455500 22 1 0 -5.453897 -0.437698 0.288784 23 1 0 -4.701682 -0.470547 -1.152415 24 1 0 2.191674 -2.498776 -0.273189 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0520368 0.4635423 0.4165389 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 544.5893793423 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.014771733 A.U. after 13 cycles Convg = 0.4444D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001282257 RMS 0.000292715 Step number 16 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00070 0.00225 0.00230 0.00238 0.00355 Eigenvalues --- 0.00654 0.00794 0.03020 0.03370 0.03419 Eigenvalues --- 0.03718 0.04002 0.04281 0.04424 0.04479 Eigenvalues --- 0.04558 0.04690 0.04713 0.04757 0.05443 Eigenvalues --- 0.05507 0.07061 0.08271 0.08372 0.08782 Eigenvalues --- 0.09105 0.12183 0.12301 0.12653 0.12750 Eigenvalues --- 0.15508 0.16002 0.16025 0.16312 0.16390 Eigenvalues --- 0.18291 0.18908 0.21731 0.21862 0.22180 Eigenvalues --- 0.22440 0.24213 0.26865 0.27720 0.27897 Eigenvalues --- 0.28045 0.29559 0.34142 0.34249 0.34324 Eigenvalues --- 0.34386 0.34400 0.34440 0.34459 0.34608 Eigenvalues --- 0.34752 0.35328 0.36191 0.37563 0.43821 Eigenvalues --- 0.43955 0.43974 0.44026 0.52980 0.64271 Eigenvalues --- 1.031911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.410 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.91160 1.77720 -0.66223 -1.02656 Cosine: 0.748 > 0.500 Length: 0.625 GDIIS step was calculated using 4 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02961390 RMS(Int)= 0.00032284 Iteration 2 RMS(Cart)= 0.00042390 RMS(Int)= 0.00002231 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76517 -0.00002 -0.00279 -0.00089 -0.00368 2.76149 R2 1.92379 0.00003 0.00009 -0.00028 -0.00020 1.92359 R3 1.92216 0.00001 -0.00019 -0.00017 -0.00037 1.92180 R4 2.88343 -0.00044 -0.00197 0.00194 -0.00003 2.88339 R5 2.91836 -0.00030 0.00269 0.00004 0.00273 2.92109 R6 2.09996 -0.00048 -0.00132 -0.00070 -0.00202 2.09794 R7 2.29073 0.00043 0.00027 0.00007 0.00033 2.29107 R8 2.55982 -0.00057 0.00027 -0.00197 -0.00170 2.55812 R9 2.89963 -0.00027 -0.00019 -0.00069 -0.00088 2.89876 R10 2.07499 0.00005 -0.00058 0.00037 -0.00021 2.07477 R11 2.07244 0.00000 0.00041 -0.00027 0.00014 2.07259 R12 2.89860 -0.00011 0.00024 -0.00068 -0.00044 2.89815 R13 2.08100 -0.00018 -0.00053 0.00001 -0.00053 2.08048 R14 2.07026 0.00041 0.00051 -0.00000 0.00050 2.07076 R15 2.89172 -0.00006 0.00062 -0.00108 -0.00046 2.89126 R16 2.08043 0.00000 -0.00021 0.00027 0.00006 2.08049 R17 2.07434 -0.00001 -0.00005 0.00002 -0.00003 2.07431 R18 2.77512 -0.00016 -0.00071 0.00031 -0.00040 2.77472 R19 2.09129 -0.00007 -0.00007 -0.00005 -0.00013 2.09116 R20 2.07495 0.00001 -0.00017 0.00028 0.00012 2.07506 R21 1.92557 0.00001 -0.00001 -0.00007 -0.00007 1.92549 R22 1.92713 0.00002 -0.00017 0.00024 0.00006 1.92719 R23 1.84430 0.00027 -0.00086 0.00126 0.00039 1.84469 A1 1.90486 0.00023 0.00514 -0.00187 0.00322 1.90808 A2 1.91542 -0.00013 0.00244 -0.00124 0.00116 1.91658 A3 1.88372 -0.00002 0.00159 -0.00043 0.00107 1.88479 A4 1.86548 0.00076 0.00559 -0.00357 0.00197 1.86745 A5 1.92377 -0.00002 0.00081 -0.00353 -0.00266 1.92110 A6 1.97477 -0.00008 0.00352 0.00001 0.00351 1.97828 A7 2.01316 -0.00128 -0.00992 0.00140 -0.00854 2.00462 A8 1.81183 0.00008 0.00011 0.00320 0.00317 1.81500 A9 1.87491 0.00051 -0.00000 0.00291 0.00286 1.87777 A10 2.16992 -0.00001 0.00354 -0.00169 0.00184 2.17176 A11 1.98606 -0.00123 -0.00908 0.00311 -0.00598 1.98008 A12 2.12623 0.00124 0.00557 -0.00128 0.00427 2.13051 A13 2.01530 -0.00062 -0.00127 0.00024 -0.00105 2.01425 A14 1.85685 0.00008 -0.00006 -0.00003 -0.00010 1.85675 A15 1.90767 0.00023 -0.00023 -0.00108 -0.00132 1.90635 A16 1.89730 0.00053 0.00458 -0.00053 0.00406 1.90136 A17 1.93108 -0.00007 -0.00331 0.00154 -0.00177 1.92931 A18 1.84671 -0.00010 0.00070 -0.00025 0.00046 1.84717 A19 1.96482 -0.00004 0.00125 -0.00118 0.00007 1.96488 A20 1.90322 -0.00003 -0.00028 0.00069 0.00041 1.90363 A21 1.91660 0.00002 -0.00032 -0.00008 -0.00040 1.91620 A22 1.90432 0.00010 0.00046 -0.00009 0.00037 1.90469 A23 1.91390 -0.00000 -0.00081 0.00070 -0.00011 1.91379 A24 1.85783 -0.00004 -0.00038 0.00003 -0.00035 1.85748 A25 1.97543 -0.00001 0.00010 -0.00075 -0.00065 1.97478 A26 1.90648 0.00002 -0.00000 -0.00007 -0.00007 1.90641 A27 1.92848 -0.00004 -0.00030 0.00045 0.00016 1.92863 A28 1.90264 -0.00001 -0.00083 0.00082 -0.00001 1.90263 A29 1.89222 0.00003 0.00037 -0.00035 0.00001 1.89223 A30 1.85453 0.00000 0.00071 -0.00005 0.00065 1.85518 A31 1.93108 -0.00011 0.00080 -0.00158 -0.00077 1.93030 A32 1.90278 0.00004 -0.00033 -0.00053 -0.00086 1.90192 A33 1.90605 0.00003 -0.00024 0.00051 0.00026 1.90631 A34 1.98884 0.00001 -0.00007 0.00014 0.00008 1.98891 A35 1.87582 0.00006 -0.00021 0.00132 0.00111 1.87693 A36 1.85636 -0.00001 0.00001 0.00027 0.00028 1.85664 A37 1.91532 -0.00000 0.00111 -0.00102 0.00008 1.91540 A38 1.90929 -0.00013 -0.00107 0.00029 -0.00079 1.90850 A39 1.84647 0.00007 0.00103 -0.00043 0.00059 1.84705 A40 1.84349 0.00024 0.00566 -0.00071 0.00495 1.84843 D1 -0.68988 -0.00051 0.01220 -0.00507 0.00713 -0.68275 D2 -2.88996 0.00059 0.02023 -0.00213 0.01813 -2.87184 D3 1.29358 0.00001 0.01728 -0.00335 0.01398 1.30756 D4 -2.75087 -0.00054 0.00600 -0.00271 0.00324 -2.74763 D5 1.33223 0.00056 0.01402 0.00023 0.01423 1.34646 D6 -0.76741 -0.00003 0.01108 -0.00099 0.01009 -0.75732 D7 0.44756 0.00011 -0.02816 0.00640 -0.02172 0.42584 D8 -2.74077 0.00019 -0.02810 0.00981 -0.01824 -2.75901 D9 2.59297 -0.00020 -0.02934 0.00006 -0.02933 2.56363 D10 -0.59537 -0.00013 -0.02928 0.00347 -0.02586 -0.62122 D11 -1.64409 -0.00019 -0.03467 0.00646 -0.02820 -1.67229 D12 1.45076 -0.00012 -0.03461 0.00987 -0.02473 1.42604 D13 -2.71728 -0.00050 0.00246 -0.03643 -0.03394 -2.75122 D14 -0.61084 -0.00015 0.00744 -0.03697 -0.02951 -0.64035 D15 1.37571 -0.00012 0.00811 -0.03779 -0.02966 1.34605 D16 1.45179 -0.00056 0.00157 -0.02999 -0.02842 1.42336 D17 -2.72497 -0.00022 0.00655 -0.03053 -0.02399 -2.74896 D18 -0.73841 -0.00018 0.00721 -0.03135 -0.02414 -0.76255 D19 -0.55852 -0.00028 0.00732 -0.03672 -0.02941 -0.58793 D20 1.54792 0.00007 0.01230 -0.03726 -0.02498 1.52294 D21 -2.74872 0.00010 0.01297 -0.03808 -0.02513 -2.77384 D22 -3.08980 -0.00015 -0.00513 -0.00374 -0.00886 -3.09865 D23 0.00637 -0.00011 -0.00509 -0.00044 -0.00554 0.00083 D24 3.07556 0.00018 0.00476 0.00819 0.01295 3.08851 D25 0.95954 0.00010 0.00355 0.00860 0.01215 0.97169 D26 -1.06990 0.00015 0.00435 0.00821 0.01257 -1.05733 D27 0.99123 0.00009 0.00233 0.00846 0.01078 1.00201 D28 -1.12479 0.00001 0.00112 0.00887 0.00998 -1.11481 D29 3.12896 0.00006 0.00192 0.00848 0.01039 3.13935 D30 -1.02952 -0.00006 0.00064 0.00821 0.00885 -1.02066 D31 3.13765 -0.00014 -0.00057 0.00862 0.00805 -3.13748 D32 1.10821 -0.00009 0.00023 0.00823 0.00847 1.11668 D33 -3.14045 -0.00001 -0.00505 0.00035 -0.00470 3.13803 D34 1.01948 -0.00001 -0.00404 -0.00015 -0.00419 1.01529 D35 -1.01464 -0.00001 -0.00473 -0.00030 -0.00503 -1.01967 D36 -1.02506 -0.00001 -0.00426 0.00039 -0.00388 -1.02894 D37 3.13487 -0.00001 -0.00326 -0.00011 -0.00337 3.13150 D38 1.10075 -0.00001 -0.00394 -0.00027 -0.00421 1.09655 D39 1.00349 0.00000 -0.00491 0.00076 -0.00415 0.99933 D40 -1.11977 0.00000 -0.00391 0.00026 -0.00364 -1.12341 D41 3.12930 0.00001 -0.00459 0.00011 -0.00448 3.12482 D42 3.11243 -0.00001 -0.00436 -0.00161 -0.00597 3.10646 D43 -0.97045 -0.00005 -0.00412 -0.00291 -0.00703 -0.97748 D44 1.05110 -0.00003 -0.00443 -0.00260 -0.00703 1.04408 D45 -1.04535 0.00001 -0.00490 -0.00161 -0.00651 -1.05186 D46 1.15495 -0.00003 -0.00466 -0.00291 -0.00757 1.14739 D47 -3.10667 -0.00001 -0.00497 -0.00260 -0.00757 -3.11424 D48 0.96641 0.00002 -0.00431 -0.00142 -0.00574 0.96067 D49 -3.11647 -0.00002 -0.00407 -0.00272 -0.00679 -3.12326 D50 -1.09491 0.00001 -0.00438 -0.00241 -0.00680 -1.10171 D51 -3.08695 -0.00007 -0.00447 -0.01290 -0.01736 -3.10431 D52 1.17773 -0.00007 -0.00570 -0.01197 -0.01767 1.16006 D53 1.04494 -0.00003 -0.00461 -0.01108 -0.01568 1.02926 D54 -0.97357 -0.00004 -0.00584 -0.01015 -0.01599 -0.98956 D55 -1.00726 -0.00006 -0.00444 -0.01238 -0.01682 -1.02408 D56 -3.02577 -0.00007 -0.00567 -0.01145 -0.01712 -3.04289 Item Value Threshold Converged? Maximum Force 0.001282 0.002500 YES RMS Force 0.000293 0.001667 YES Maximum Displacement 0.127354 0.010000 NO RMS Displacement 0.029658 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461316 0.000000 3 C 2.401493 1.525826 0.000000 4 O 2.714670 2.426931 1.212381 0.000000 5 C 2.464808 1.545775 2.588511 3.674580 0.000000 6 C 3.826307 2.603300 3.371762 4.575821 1.533956 7 C 4.979494 3.958001 4.738791 5.933795 2.551794 8 C 6.317833 5.159195 5.804875 7.016400 3.923116 9 N 7.428858 6.395218 7.087669 8.292874 5.016761 10 O 3.594994 2.409274 1.353699 2.246138 2.836205 11 H 1.017922 2.038656 2.431757 2.278022 3.337930 12 H 1.016970 2.043785 3.270257 3.627671 2.804378 13 H 2.157267 1.110183 2.092797 2.920269 2.158480 14 H 2.496009 2.133609 3.457632 4.414936 1.097923 15 H 2.850158 2.169988 2.722067 3.712542 1.096765 16 H 3.998040 2.816271 3.762992 4.910836 2.160701 17 H 4.254276 2.862516 3.117431 4.311827 2.166109 18 H 5.190549 4.246044 4.817069 5.963985 2.776701 19 H 5.008931 4.236829 5.276392 6.430001 2.797065 20 H 6.569094 5.275464 5.639350 6.825285 4.196719 21 H 6.437704 5.285852 6.058379 7.257921 4.219341 22 H 8.290361 7.190190 7.829248 9.037776 5.885486 23 H 7.617939 6.606189 7.165185 8.343675 5.174076 24 H 4.253090 3.229955 1.873442 2.266691 3.779670 6 7 8 9 10 6 C 0.000000 7 C 1.533638 0.000000 8 C 2.556877 1.529989 0.000000 9 N 3.843328 2.465263 1.468319 0.000000 10 O 3.074287 4.321398 5.162136 6.449737 0.000000 11 H 4.611995 5.870363 7.152915 8.327050 3.770237 12 H 4.044209 5.109451 6.415464 7.479539 4.401731 13 H 2.654825 4.123927 5.098114 6.430013 2.785586 14 H 2.156788 2.765127 4.196110 5.110370 3.902800 15 H 2.176363 2.797810 4.226040 5.160255 2.814495 16 H 1.100941 2.161203 2.789450 4.129910 3.626519 17 H 1.095800 2.164068 2.782370 4.148740 2.417076 18 H 2.162476 1.100946 2.156489 2.708981 4.305401 19 H 2.176278 1.097676 2.146372 2.657351 5.096813 20 H 2.765244 2.160154 1.106594 2.167951 4.777522 21 H 2.795641 2.157075 1.098077 2.081720 5.526489 22 H 4.595413 3.352942 2.050614 1.018928 7.109871 23 H 4.139604 2.715343 2.046525 1.019827 6.451681 24 H 4.019815 5.207188 5.963325 7.228769 0.976169 11 12 13 14 15 11 H 0.000000 12 H 1.646165 0.000000 13 H 2.541919 2.362489 0.000000 14 H 3.497318 2.474739 2.631164 0.000000 15 H 3.658590 3.399113 3.044033 1.750850 0.000000 16 H 4.732083 4.004055 2.434315 2.504411 3.076735 17 H 4.880688 4.657951 2.888979 3.065401 2.536150 18 H 6.068988 5.468702 4.653465 3.085185 2.571309 19 H 5.975057 4.950018 4.402932 2.558824 3.130685 20 H 7.310259 6.803352 5.201995 4.717884 4.411423 21 H 7.247117 6.403414 5.004578 4.392955 4.762265 22 H 9.160866 8.329093 7.125343 6.021956 6.078281 23 H 8.510421 7.772746 6.790530 5.340088 5.100034 24 H 4.239897 5.127525 3.586140 4.833936 3.639641 16 17 18 19 20 16 H 0.000000 17 H 1.759295 0.000000 18 H 3.069055 2.519231 0.000000 19 H 2.521038 3.077733 1.759289 0.000000 20 H 3.090066 2.534957 2.517700 3.059607 0.000000 21 H 2.577162 3.118855 3.062609 2.488663 1.765101 22 H 4.754668 4.780334 3.648794 3.590156 2.461420 23 H 4.653696 4.334733 2.529936 3.026105 2.442830 24 H 4.559162 3.267348 5.105186 6.026380 5.461909 21 22 23 24 21 H 0.000000 22 H 2.359318 0.000000 23 H 2.931661 1.626382 0.000000 24 H 6.357446 7.845971 7.166705 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.550529 1.720840 -0.103968 2 6 0 1.666589 0.637054 0.319711 3 6 0 2.383273 -0.672400 0.003738 4 8 0 3.585834 -0.788649 -0.097260 5 6 0 0.278919 0.794556 -0.342848 6 6 0 -0.878695 0.093812 0.379584 7 6 0 -2.233866 0.353235 -0.289935 8 6 0 -3.397514 -0.344055 0.417578 9 7 0 -4.670144 -0.020275 -0.239339 10 8 0 1.547079 -1.731270 -0.106147 11 1 0 3.513134 1.477758 0.120686 12 1 0 2.316275 2.573211 0.398841 13 1 0 1.511483 0.599835 1.418375 14 1 0 0.074611 1.872621 -0.381193 15 1 0 0.337557 0.463754 -1.386891 16 1 0 -0.917958 0.445909 1.421964 17 1 0 -0.689910 -0.984701 0.423730 18 1 0 -2.193088 0.011166 -1.335597 19 1 0 -2.445003 1.429807 -0.326095 20 1 0 -3.185167 -1.428511 0.476012 21 1 0 -3.458766 0.015701 1.453240 22 1 0 -5.438863 -0.462097 0.262735 23 1 0 -4.679928 -0.425285 -1.175243 24 1 0 2.117387 -2.506990 -0.267127 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0429292 0.4671884 0.4191385 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 545.3519938111 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.014824907 A.U. after 11 cycles Convg = 0.4578D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001250823 RMS 0.000228299 Step number 17 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.69D-01 RLast= 1.24D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00035 0.00228 0.00231 0.00252 0.00457 Eigenvalues --- 0.00659 0.00792 0.03360 0.03375 0.03466 Eigenvalues --- 0.03743 0.04013 0.04323 0.04428 0.04485 Eigenvalues --- 0.04571 0.04712 0.04715 0.04759 0.05497 Eigenvalues --- 0.05583 0.07073 0.08278 0.08365 0.08771 Eigenvalues --- 0.09113 0.12197 0.12306 0.12735 0.12826 Eigenvalues --- 0.15996 0.16016 0.16113 0.16306 0.17080 Eigenvalues --- 0.18699 0.19576 0.21762 0.21919 0.22230 Eigenvalues --- 0.23270 0.26799 0.27348 0.27737 0.27982 Eigenvalues --- 0.28152 0.32398 0.34186 0.34288 0.34338 Eigenvalues --- 0.34393 0.34402 0.34442 0.34459 0.34611 Eigenvalues --- 0.34803 0.36170 0.36697 0.40566 0.43824 Eigenvalues --- 0.43957 0.43975 0.44027 0.53056 0.64276 Eigenvalues --- 1.035421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.93642 0.26570 -0.24556 0.02225 0.17307 DIIS coeff's: -0.15187 Cosine: 0.876 > 0.500 Length: 1.782 GDIIS step was calculated using 6 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.03077909 RMS(Int)= 0.00095208 Iteration 2 RMS(Cart)= 0.00128107 RMS(Int)= 0.00001382 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00001377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001377 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76149 0.00085 -0.00198 0.00181 -0.00018 2.76131 R2 1.92359 0.00005 -0.00026 0.00013 -0.00014 1.92346 R3 1.92180 0.00009 -0.00035 0.00017 -0.00018 1.92162 R4 2.88339 0.00045 -0.00051 0.00026 -0.00025 2.88314 R5 2.92109 -0.00028 0.00230 -0.00072 0.00158 2.92267 R6 2.09794 -0.00000 0.00111 -0.00050 0.00061 2.09855 R7 2.29107 -0.00023 0.00012 -0.00008 0.00004 2.29111 R8 2.55812 -0.00006 -0.00014 0.00010 -0.00004 2.55808 R9 2.89876 0.00022 -0.00009 0.00054 0.00045 2.89920 R10 2.07477 0.00011 -0.00033 0.00021 -0.00011 2.07466 R11 2.07259 0.00000 0.00025 0.00015 0.00040 2.07299 R12 2.89815 0.00012 0.00000 0.00035 0.00035 2.89850 R13 2.08048 0.00002 0.00020 -0.00013 0.00007 2.08055 R14 2.07076 -0.00023 -0.00033 -0.00032 -0.00065 2.07012 R15 2.89126 0.00010 -0.00015 0.00044 0.00029 2.89155 R16 2.08049 0.00001 0.00007 -0.00001 0.00006 2.08055 R17 2.07431 0.00002 0.00002 0.00003 0.00005 2.07436 R18 2.77472 -0.00000 0.00031 -0.00026 0.00005 2.77477 R19 2.09116 -0.00001 0.00002 -0.00009 -0.00007 2.09109 R20 2.07506 -0.00002 0.00001 -0.00007 -0.00006 2.07500 R21 1.92549 0.00006 0.00002 0.00012 0.00014 1.92563 R22 1.92719 0.00001 0.00003 0.00002 0.00005 1.92724 R23 1.84469 0.00008 0.00033 -0.00012 0.00021 1.84490 A1 1.90808 0.00001 0.00024 0.00174 0.00197 1.91005 A2 1.91658 0.00001 0.00120 0.00053 0.00171 1.91829 A3 1.88479 -0.00002 0.00191 0.00032 0.00220 1.88700 A4 1.86745 -0.00033 0.00383 -0.00043 0.00341 1.87086 A5 1.92110 -0.00030 -0.00001 -0.00241 -0.00239 1.91871 A6 1.97828 0.00012 0.00055 0.00095 0.00149 1.97977 A7 2.00462 0.00063 -0.00054 -0.00092 -0.00146 2.00316 A8 1.81500 -0.00002 -0.00161 0.00192 0.00026 1.81526 A9 1.87777 -0.00005 -0.00223 0.00115 -0.00111 1.87666 A10 2.17176 -0.00065 0.00278 -0.00128 0.00144 2.17320 A11 1.98008 0.00125 -0.00175 0.00153 -0.00027 1.97981 A12 2.13051 -0.00060 -0.00123 -0.00021 -0.00148 2.12903 A13 2.01425 0.00087 0.00195 0.00330 0.00524 2.01949 A14 1.85675 -0.00024 -0.00153 -0.00204 -0.00358 1.85317 A15 1.90635 -0.00045 0.00059 -0.00148 -0.00090 1.90545 A16 1.90136 -0.00038 -0.00015 -0.00089 -0.00103 1.90033 A17 1.92931 0.00000 0.00004 0.00121 0.00123 1.93054 A18 1.84717 0.00013 -0.00124 -0.00052 -0.00176 1.84540 A19 1.96488 -0.00016 -0.00023 -0.00055 -0.00078 1.96411 A20 1.90363 0.00000 -0.00036 -0.00070 -0.00106 1.90257 A21 1.91620 0.00014 0.00042 0.00139 0.00182 1.91802 A22 1.90469 0.00005 -0.00016 -0.00002 -0.00017 1.90451 A23 1.91379 0.00001 0.00049 0.00006 0.00054 1.91433 A24 1.85748 -0.00003 -0.00017 -0.00018 -0.00035 1.85713 A25 1.97478 0.00012 -0.00012 0.00057 0.00045 1.97524 A26 1.90641 -0.00002 0.00007 0.00010 0.00017 1.90658 A27 1.92863 -0.00003 0.00020 -0.00022 -0.00002 1.92862 A28 1.90263 -0.00004 -0.00005 -0.00018 -0.00023 1.90240 A29 1.89223 -0.00003 0.00004 -0.00001 0.00003 1.89226 A30 1.85518 -0.00000 -0.00015 -0.00032 -0.00047 1.85472 A31 1.93030 0.00009 -0.00005 0.00043 0.00038 1.93068 A32 1.90192 0.00004 0.00004 0.00053 0.00057 1.90249 A33 1.90631 -0.00003 0.00002 -0.00013 -0.00010 1.90621 A34 1.98891 -0.00006 0.00010 -0.00040 -0.00029 1.98862 A35 1.87693 -0.00005 -0.00010 -0.00044 -0.00054 1.87639 A36 1.85664 0.00001 -0.00002 -0.00003 -0.00006 1.85659 A37 1.91540 0.00007 -0.00022 0.00046 0.00024 1.91564 A38 1.90850 -0.00008 0.00003 -0.00074 -0.00070 1.90779 A39 1.84705 -0.00001 -0.00024 0.00007 -0.00017 1.84689 A40 1.84843 -0.00041 -0.00051 -0.00115 -0.00167 1.84677 D1 -0.68275 0.00018 0.02997 0.00207 0.03204 -0.65071 D2 -2.87184 -0.00019 0.02808 0.00503 0.03311 -2.83873 D3 1.30756 0.00001 0.03057 0.00464 0.03523 1.34279 D4 -2.74763 0.00018 0.02684 0.00033 0.02715 -2.72048 D5 1.34646 -0.00018 0.02495 0.00328 0.02822 1.37468 D6 -0.75732 0.00002 0.02744 0.00290 0.03034 -0.72698 D7 0.42584 0.00001 -0.06981 -0.01168 -0.08148 0.34437 D8 -2.75901 -0.00003 -0.07838 -0.01055 -0.08893 -2.84794 D9 2.56363 -0.00021 -0.06727 -0.01570 -0.08297 2.48066 D10 -0.62122 -0.00025 -0.07583 -0.01456 -0.09042 -0.71164 D11 -1.67229 0.00004 -0.07141 -0.01353 -0.08491 -1.75721 D12 1.42604 0.00000 -0.07997 -0.01239 -0.09237 1.33367 D13 -2.75122 0.00011 0.02664 -0.00890 0.01774 -2.73348 D14 -0.64035 -0.00000 0.02657 -0.00946 0.01710 -0.62325 D15 1.34605 -0.00019 0.02462 -0.01181 0.01281 1.35886 D16 1.42336 0.00033 0.02197 -0.00587 0.01612 1.43948 D17 -2.74896 0.00022 0.02190 -0.00643 0.01548 -2.73348 D18 -0.76255 0.00003 0.01995 -0.00878 0.01119 -0.75136 D19 -0.58793 0.00003 0.02586 -0.00849 0.01737 -0.57056 D20 1.52294 -0.00008 0.02579 -0.00905 0.01672 1.53966 D21 -2.77384 -0.00026 0.02384 -0.01140 0.01243 -2.76141 D22 -3.09865 0.00003 0.01031 -0.00185 0.00841 -3.09024 D23 0.00083 -0.00001 0.00199 -0.00078 0.00125 0.00209 D24 3.08851 -0.00006 -0.00270 -0.00728 -0.00998 3.07853 D25 0.97169 -0.00002 -0.00210 -0.00641 -0.00851 0.96318 D26 -1.05733 -0.00006 -0.00193 -0.00658 -0.00851 -1.06584 D27 1.00201 -0.00005 -0.00190 -0.00617 -0.00807 0.99394 D28 -1.11481 -0.00001 -0.00130 -0.00530 -0.00660 -1.12142 D29 3.13935 -0.00005 -0.00113 -0.00547 -0.00660 3.13275 D30 -1.02066 0.00002 -0.00034 -0.00571 -0.00604 -1.02670 D31 -3.13748 0.00006 0.00026 -0.00484 -0.00457 3.14113 D32 1.11668 0.00002 0.00043 -0.00500 -0.00457 1.11211 D33 3.13803 0.00005 -0.00007 0.00347 0.00340 3.14143 D34 1.01529 0.00004 0.00003 0.00325 0.00327 1.01856 D35 -1.01967 0.00007 0.00005 0.00370 0.00375 -1.01592 D36 -1.02894 -0.00001 -0.00079 0.00221 0.00142 -1.02751 D37 3.13150 -0.00003 -0.00069 0.00199 0.00129 3.13280 D38 1.09655 0.00000 -0.00066 0.00244 0.00177 1.09832 D39 0.99933 -0.00002 -0.00081 0.00202 0.00121 1.00055 D40 -1.12341 -0.00004 -0.00071 0.00179 0.00108 -1.12233 D41 3.12482 -0.00000 -0.00068 0.00225 0.00156 3.12638 D42 3.10646 -0.00002 0.00098 -0.00230 -0.00132 3.10513 D43 -0.97748 -0.00000 0.00111 -0.00213 -0.00102 -0.97850 D44 1.04408 0.00001 0.00112 -0.00195 -0.00083 1.04325 D45 -1.05186 0.00001 0.00096 -0.00193 -0.00097 -1.05283 D46 1.14739 0.00002 0.00108 -0.00175 -0.00067 1.14672 D47 -3.11424 0.00003 0.00109 -0.00157 -0.00048 -3.11472 D48 0.96067 -0.00003 0.00077 -0.00240 -0.00163 0.95905 D49 -3.12326 -0.00002 0.00090 -0.00223 -0.00133 -3.12459 D50 -1.10171 -0.00001 0.00091 -0.00205 -0.00113 -1.10284 D51 -3.10431 0.00001 0.00092 -0.00294 -0.00202 -3.10633 D52 1.16006 0.00002 0.00131 -0.00286 -0.00155 1.15851 D53 1.02926 -0.00007 0.00083 -0.00368 -0.00285 1.02641 D54 -0.98956 -0.00005 0.00122 -0.00360 -0.00239 -0.99194 D55 -1.02408 -0.00001 0.00086 -0.00311 -0.00225 -1.02633 D56 -3.04289 0.00001 0.00125 -0.00304 -0.00179 -3.04468 Item Value Threshold Converged? Maximum Force 0.001251 0.002500 YES RMS Force 0.000228 0.001667 YES Maximum Displacement 0.150170 0.010000 NO RMS Displacement 0.030993 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461223 0.000000 3 C 2.404337 1.525693 0.000000 4 O 2.704651 2.427737 1.212403 0.000000 5 C 2.463369 1.546612 2.587896 3.656322 0.000000 6 C 3.824849 2.608516 3.385113 4.587081 1.534193 7 C 4.972940 3.961060 4.751324 5.932803 2.551483 8 C 6.312466 5.164652 5.825101 7.034262 3.923425 9 N 7.420340 6.399176 7.106049 8.300858 5.016851 10 O 3.611119 2.408926 1.353678 2.245220 2.868536 11 H 1.017850 2.039875 2.426116 2.264998 3.333976 12 H 1.016876 2.044802 3.268452 3.619710 2.817386 13 H 2.158466 1.110504 2.093111 2.952214 2.158601 14 H 2.484427 2.131556 3.452709 4.388781 1.097863 15 H 2.854158 2.170215 2.716232 3.668945 1.096977 16 H 3.990158 2.818111 3.774565 4.935877 2.160151 17 H 4.263033 2.873938 3.141704 4.339990 2.167388 18 H 5.190173 4.251547 4.830103 5.951337 2.777812 19 H 4.992575 4.234295 5.281117 6.417415 2.794871 20 H 6.572495 5.286311 5.667483 6.856077 4.199218 21 H 6.427437 5.288826 6.076901 7.284233 4.218586 22 H 8.282677 7.195193 7.850466 9.054579 5.885857 23 H 7.612541 6.611009 7.183846 8.344479 5.173824 24 H 4.265188 3.228850 1.872371 2.263642 3.803496 6 7 8 9 10 6 C 0.000000 7 C 1.533821 0.000000 8 C 2.557543 1.530143 0.000000 9 N 3.844068 2.465736 1.468347 0.000000 10 O 3.100159 4.369974 5.203734 6.502999 0.000000 11 H 4.615873 5.866877 7.154800 8.323735 3.767201 12 H 4.047380 5.111619 6.412890 7.476605 4.405021 13 H 2.655761 4.124106 5.099110 6.430316 2.741707 14 H 2.156193 2.760054 4.191583 5.104078 3.931394 15 H 2.177625 2.801151 4.229999 5.165087 2.875198 16 H 1.100979 2.161264 2.789420 4.129753 3.622546 17 H 1.095458 2.164372 2.784008 4.150640 2.445637 18 H 2.162783 1.100978 2.156477 2.709790 4.375903 19 H 2.176447 1.097702 2.146548 2.657236 5.139653 20 H 2.766954 2.160686 1.106556 2.167746 4.821418 21 H 2.795902 2.157109 1.098044 2.081324 5.548281 22 H 4.596344 3.353536 2.050857 1.019002 7.157671 23 H 4.139634 2.714595 2.046081 1.019851 6.518183 24 H 4.046851 5.255166 6.011967 7.288089 0.976281 11 12 13 14 15 11 H 0.000000 12 H 1.647347 0.000000 13 H 2.557722 2.356920 0.000000 14 H 3.486992 2.487267 2.635554 0.000000 15 H 3.648924 3.421225 3.042380 1.749804 0.000000 16 H 4.737039 3.995482 2.433794 2.505398 3.077191 17 H 4.893999 4.666027 2.891951 3.065592 2.537163 18 H 6.065527 5.480348 4.654953 3.080515 2.576388 19 H 5.962610 4.946020 4.401201 2.551257 3.132471 20 H 7.320700 6.806453 5.205925 4.715823 4.416733 21 H 7.248769 6.392520 5.004136 4.388687 4.764905 22 H 9.160401 8.324484 7.126217 6.016465 6.082985 23 H 8.506592 7.775004 6.791047 5.332590 5.104536 24 H 4.231935 5.126775 3.552940 4.854624 3.683302 16 17 18 19 20 16 H 0.000000 17 H 1.758824 0.000000 18 H 3.069251 2.519418 0.000000 19 H 2.521740 3.077873 1.759028 0.000000 20 H 3.090836 2.538093 2.517860 3.060031 0.000000 21 H 2.576744 3.120018 3.062551 2.489174 1.765008 22 H 4.754956 4.782254 3.649117 3.590827 2.460450 23 H 4.653002 4.336256 2.529425 3.024191 2.442808 24 H 4.563748 3.301072 5.171212 6.067225 5.516416 21 22 23 24 21 H 0.000000 22 H 2.359906 0.000000 23 H 2.931115 1.626359 0.000000 24 H 6.389221 7.902958 7.238057 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.532291 1.734426 -0.070274 2 6 0 1.662975 0.630209 0.329935 3 6 0 2.394399 -0.665167 -0.008827 4 8 0 3.590147 -0.751917 -0.189338 5 6 0 0.275216 0.783864 -0.335290 6 6 0 -0.885807 0.077106 0.376235 7 6 0 -2.238635 0.349281 -0.293380 8 6 0 -3.407404 -0.349223 0.404767 9 7 0 -4.677420 -0.011737 -0.250373 10 8 0 1.585141 -1.750060 -0.032262 11 1 0 3.501273 1.489731 0.122642 12 1 0 2.303589 2.567264 0.466487 13 1 0 1.502952 0.569480 1.427169 14 1 0 0.068964 1.861705 -0.367261 15 1 0 0.339833 0.462188 -1.382051 16 1 0 -0.926120 0.418025 1.422324 17 1 0 -0.701048 -1.002149 0.409451 18 1 0 -2.197543 0.017310 -1.342312 19 1 0 -2.444568 1.427168 -0.319835 20 1 0 -3.201518 -1.435410 0.452475 21 1 0 -3.468666 0.000170 1.443935 22 1 0 -5.449194 -0.456340 0.244659 23 1 0 -4.686755 -0.405691 -1.191016 24 1 0 2.167938 -2.512874 -0.209983 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0344412 0.4653270 0.4175831 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 544.8474864287 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.014824151 A.U. after 12 cycles Convg = 0.3669D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000606415 RMS 0.000140755 Step number 18 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.36D-02 RLast= 2.32D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00099 0.00224 0.00233 0.00252 0.00340 Eigenvalues --- 0.00661 0.00792 0.03333 0.03372 0.03484 Eigenvalues --- 0.03728 0.04096 0.04285 0.04389 0.04454 Eigenvalues --- 0.04511 0.04709 0.04710 0.04760 0.05497 Eigenvalues --- 0.05604 0.07060 0.08272 0.08370 0.08789 Eigenvalues --- 0.09118 0.12181 0.12303 0.12744 0.12879 Eigenvalues --- 0.16001 0.16011 0.16107 0.16303 0.17104 Eigenvalues --- 0.18464 0.19520 0.21743 0.21911 0.22237 Eigenvalues --- 0.23274 0.26667 0.27002 0.27823 0.27966 Eigenvalues --- 0.28113 0.32536 0.34156 0.34274 0.34339 Eigenvalues --- 0.34389 0.34410 0.34447 0.34457 0.34606 Eigenvalues --- 0.34800 0.36162 0.36348 0.40941 0.43837 Eigenvalues --- 0.43952 0.43980 0.44027 0.53214 0.64280 Eigenvalues --- 1.035841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.24412 0.29465 -1.05545 -0.28736 0.31273 DIIS coeff's: 0.14935 0.34196 Cosine: 0.858 > 0.500 Length: 3.700 GDIIS step was calculated using 7 of the last 18 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.04336531 RMS(Int)= 0.00156700 Iteration 2 RMS(Cart)= 0.00232411 RMS(Int)= 0.00002811 Iteration 3 RMS(Cart)= 0.00000620 RMS(Int)= 0.00002788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002788 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76131 0.00048 0.00403 0.00081 0.00485 2.76616 R2 1.92346 -0.00006 0.00039 -0.00013 0.00026 1.92372 R3 1.92162 0.00001 0.00060 0.00002 0.00063 1.92224 R4 2.88314 -0.00025 0.00176 0.00004 0.00180 2.88494 R5 2.92267 -0.00021 -0.00434 -0.00019 -0.00452 2.91815 R6 2.09855 -0.00036 -0.00183 -0.00036 -0.00219 2.09636 R7 2.29111 -0.00008 -0.00015 0.00012 -0.00003 2.29108 R8 2.55808 0.00019 -0.00068 0.00019 -0.00049 2.55759 R9 2.89920 -0.00018 0.00011 -0.00014 -0.00003 2.89917 R10 2.07466 0.00005 0.00076 0.00002 0.00078 2.07544 R11 2.07299 0.00003 -0.00048 0.00007 -0.00041 2.07257 R12 2.89850 -0.00001 -0.00013 0.00017 0.00004 2.89854 R13 2.08055 -0.00001 -0.00023 0.00005 -0.00018 2.08037 R14 2.07012 0.00017 0.00040 -0.00001 0.00039 2.07050 R15 2.89155 -0.00003 -0.00008 -0.00004 -0.00013 2.89143 R16 2.08055 0.00001 0.00001 -0.00004 -0.00003 2.08052 R17 2.07436 -0.00000 0.00000 0.00003 0.00003 2.07439 R18 2.77477 0.00000 -0.00023 0.00021 -0.00001 2.77476 R19 2.09109 -0.00000 -0.00005 0.00006 0.00001 2.09109 R20 2.07500 0.00001 0.00007 -0.00005 0.00002 2.07503 R21 1.92563 -0.00001 0.00000 -0.00000 -0.00000 1.92563 R22 1.92724 0.00002 0.00007 -0.00002 0.00005 1.92729 R23 1.84490 -0.00009 0.00021 0.00001 0.00022 1.84512 A1 1.91005 0.00011 -0.00146 -0.00055 -0.00198 1.90807 A2 1.91829 -0.00009 -0.00265 -0.00028 -0.00289 1.91540 A3 1.88700 -0.00001 -0.00348 -0.00003 -0.00343 1.88357 A4 1.87086 0.00026 -0.00814 0.00024 -0.00791 1.86295 A5 1.91871 0.00011 -0.00136 0.00009 -0.00135 1.91736 A6 1.97977 -0.00006 -0.00121 -0.00063 -0.00180 1.97797 A7 2.00316 -0.00061 0.00265 0.00009 0.00274 2.00590 A8 1.81526 0.00015 0.00355 0.00070 0.00442 1.81968 A9 1.87666 0.00014 0.00457 -0.00049 0.00414 1.88079 A10 2.17320 0.00035 -0.00570 0.00017 -0.00545 2.16776 A11 1.97981 -0.00049 0.00536 -0.00001 0.00543 1.98524 A12 2.12903 0.00016 0.00068 -0.00013 0.00063 2.12965 A13 2.01949 -0.00027 -0.00208 0.00043 -0.00164 2.01785 A14 1.85317 0.00011 0.00197 0.00027 0.00226 1.85543 A15 1.90545 0.00004 -0.00148 -0.00031 -0.00178 1.90367 A16 1.90033 0.00013 -0.00082 -0.00069 -0.00153 1.89881 A17 1.93054 0.00006 0.00110 0.00029 0.00141 1.93195 A18 1.84540 -0.00004 0.00164 -0.00005 0.00160 1.84700 A19 1.96411 -0.00008 -0.00027 -0.00012 -0.00038 1.96373 A20 1.90257 0.00004 0.00069 0.00033 0.00102 1.90359 A21 1.91802 -0.00002 -0.00034 -0.00013 -0.00048 1.91754 A22 1.90451 0.00005 0.00015 0.00011 0.00026 1.90477 A23 1.91433 0.00005 -0.00044 -0.00008 -0.00052 1.91382 A24 1.85713 -0.00003 0.00025 -0.00011 0.00014 1.85727 A25 1.97524 0.00001 0.00019 0.00008 0.00027 1.97551 A26 1.90658 0.00000 -0.00013 -0.00004 -0.00016 1.90641 A27 1.92862 -0.00002 -0.00024 0.00001 -0.00022 1.92840 A28 1.90240 0.00000 0.00041 -0.00020 0.00021 1.90261 A29 1.89226 0.00001 -0.00021 0.00005 -0.00017 1.89209 A30 1.85472 -0.00000 -0.00002 0.00009 0.00007 1.85478 A31 1.93068 -0.00005 -0.00037 0.00017 -0.00020 1.93048 A32 1.90249 0.00002 0.00006 0.00005 0.00011 1.90260 A33 1.90621 -0.00001 0.00009 -0.00040 -0.00030 1.90590 A34 1.98862 0.00002 -0.00016 0.00041 0.00025 1.98888 A35 1.87639 0.00003 0.00032 -0.00017 0.00015 1.87654 A36 1.85659 -0.00001 0.00008 -0.00011 -0.00002 1.85656 A37 1.91564 -0.00002 -0.00003 0.00012 0.00009 1.91573 A38 1.90779 0.00005 -0.00007 0.00011 0.00004 1.90784 A39 1.84689 -0.00001 -0.00000 -0.00007 -0.00007 1.84682 A40 1.84677 -0.00017 -0.00075 -0.00010 -0.00085 1.84591 D1 -0.65071 -0.00028 -0.05082 0.00175 -0.04906 -0.69976 D2 -2.83873 0.00023 -0.04778 0.00142 -0.04638 -2.88511 D3 1.34279 0.00002 -0.05185 0.00241 -0.04950 1.29330 D4 -2.72048 -0.00029 -0.04433 0.00229 -0.04198 -2.76246 D5 1.37468 0.00023 -0.04129 0.00196 -0.03930 1.33538 D6 -0.72698 0.00002 -0.04536 0.00296 -0.04242 -0.76940 D7 0.34437 -0.00001 0.11651 -0.00328 0.11318 0.45755 D8 -2.84794 0.00028 0.13180 -0.00244 0.12934 -2.71860 D9 2.48066 -0.00009 0.11027 -0.00292 0.10738 2.58805 D10 -0.71164 0.00020 0.12556 -0.00209 0.12354 -0.58810 D11 -1.75721 -0.00014 0.11980 -0.00302 0.11675 -1.64046 D12 1.33367 0.00015 0.13509 -0.00219 0.13291 1.46658 D13 -2.73348 -0.00021 -0.05310 -0.00170 -0.05481 -2.78828 D14 -0.62325 -0.00013 -0.05403 -0.00210 -0.05612 -0.67937 D15 1.35886 -0.00011 -0.05180 -0.00217 -0.05396 1.30490 D16 1.43948 -0.00020 -0.04322 -0.00214 -0.04539 1.39410 D17 -2.73348 -0.00012 -0.04415 -0.00255 -0.04670 -2.78018 D18 -0.75136 -0.00010 -0.04191 -0.00261 -0.04454 -0.79590 D19 -0.57056 -0.00013 -0.05246 -0.00274 -0.05519 -0.62575 D20 1.53966 -0.00005 -0.05338 -0.00314 -0.05650 1.48316 D21 -2.76141 -0.00003 -0.05115 -0.00320 -0.05434 -2.81575 D22 -3.09024 -0.00031 -0.01695 -0.00188 -0.01877 -3.10901 D23 0.00209 -0.00002 -0.00210 -0.00105 -0.00321 -0.00112 D24 3.07853 0.00007 0.00352 -0.00307 0.00045 3.07898 D25 0.96318 0.00004 0.00303 -0.00336 -0.00034 0.96284 D26 -1.06584 0.00006 0.00253 -0.00334 -0.00082 -1.06666 D27 0.99394 0.00002 0.00293 -0.00319 -0.00025 0.99368 D28 -1.12142 -0.00002 0.00244 -0.00348 -0.00104 -1.12245 D29 3.13275 0.00000 0.00194 -0.00347 -0.00152 3.13123 D30 -1.02670 -0.00004 0.00082 -0.00290 -0.00208 -1.02878 D31 3.14113 -0.00008 0.00033 -0.00319 -0.00286 3.13827 D32 1.11211 -0.00005 -0.00017 -0.00317 -0.00335 1.10876 D33 3.14143 -0.00003 0.00175 -0.00262 -0.00087 3.14056 D34 1.01856 -0.00003 0.00120 -0.00240 -0.00120 1.01736 D35 -1.01592 -0.00003 0.00144 -0.00249 -0.00106 -1.01698 D36 -1.02751 0.00001 0.00256 -0.00221 0.00035 -1.02716 D37 3.13280 -0.00000 0.00200 -0.00198 0.00002 3.13282 D38 1.09832 0.00001 0.00224 -0.00207 0.00017 1.09848 D39 1.00055 0.00002 0.00269 -0.00232 0.00037 1.00092 D40 -1.12233 0.00001 0.00213 -0.00209 0.00004 -1.12228 D41 3.12638 0.00002 0.00237 -0.00219 0.00019 3.12656 D42 3.10513 -0.00001 -0.00177 0.00106 -0.00071 3.10442 D43 -0.97850 -0.00000 -0.00218 0.00173 -0.00045 -0.97895 D44 1.04325 -0.00001 -0.00200 0.00141 -0.00058 1.04267 D45 -1.05283 0.00000 -0.00151 0.00092 -0.00059 -1.05342 D46 1.14672 0.00001 -0.00192 0.00160 -0.00033 1.14639 D47 -3.11472 0.00000 -0.00174 0.00128 -0.00046 -3.11518 D48 0.95905 0.00001 -0.00144 0.00095 -0.00049 0.95856 D49 -3.12459 0.00001 -0.00185 0.00162 -0.00023 -3.12482 D50 -1.10284 0.00000 -0.00167 0.00130 -0.00036 -1.10320 D51 -3.10633 -0.00000 -0.00507 0.00094 -0.00413 -3.11046 D52 1.15851 -0.00000 -0.00502 0.00089 -0.00412 1.15438 D53 1.02641 -0.00000 -0.00475 0.00044 -0.00431 1.02210 D54 -0.99194 -0.00000 -0.00470 0.00040 -0.00430 -0.99625 D55 -1.02633 -0.00002 -0.00497 0.00045 -0.00453 -1.03086 D56 -3.04468 -0.00002 -0.00492 0.00040 -0.00452 -3.04920 Item Value Threshold Converged? Maximum Force 0.000606 0.002500 YES RMS Force 0.000141 0.001667 YES Maximum Displacement 0.187236 0.010000 NO RMS Displacement 0.042890 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463788 0.000000 3 C 2.400120 1.526647 0.000000 4 O 2.713680 2.425165 1.212388 0.000000 5 C 2.462285 1.544218 2.588942 3.678242 0.000000 6 C 3.833849 2.605128 3.359308 4.563869 1.534177 7 C 4.980002 3.957767 4.734083 5.931575 2.551162 8 C 6.324203 5.161478 5.795872 7.007196 3.923295 9 N 7.430226 6.395726 7.083271 8.290276 5.016290 10 O 3.589273 2.413797 1.353417 2.245362 2.832167 11 H 1.017988 2.040880 2.435285 2.279878 3.337355 12 H 1.017207 2.045340 3.271710 3.627441 2.795601 13 H 2.158578 1.109346 2.096573 2.910143 2.158799 14 H 2.504037 2.131503 3.462403 4.425626 1.098276 15 H 2.824703 2.166639 2.732321 3.727867 1.096758 16 H 4.018521 2.815531 3.739100 4.884779 2.160822 17 H 4.260160 2.870641 3.104985 4.297611 2.167179 18 H 5.181428 4.247790 4.822427 5.974153 2.776714 19 H 5.009244 4.231455 5.270709 6.428042 2.794746 20 H 6.576903 5.283344 5.632766 6.816992 4.199266 21 H 6.450917 5.285624 6.040913 7.237986 4.218435 22 H 8.295484 7.192132 7.821912 9.030672 5.885627 23 H 7.610282 6.605761 7.165496 8.347590 5.170999 24 H 4.243722 3.232444 1.871649 2.263216 3.776857 6 7 8 9 10 6 C 0.000000 7 C 1.533841 0.000000 8 C 2.557733 1.530077 0.000000 9 N 3.844051 2.465503 1.468341 0.000000 10 O 3.056918 4.312016 5.149165 6.442059 0.000000 11 H 4.617471 5.871306 7.158309 8.328781 3.771987 12 H 4.058547 5.108868 6.427538 7.480752 4.403154 13 H 2.672488 4.133360 5.115796 6.441610 2.812846 14 H 2.155356 2.758312 4.190090 5.101757 3.900718 15 H 2.178464 2.802807 4.231287 5.166476 2.819559 16 H 1.100885 2.161402 2.789720 4.129785 3.599438 17 H 1.095662 2.164164 2.784061 4.150674 2.397818 18 H 2.162670 1.100963 2.156562 2.709959 4.306066 19 H 2.176316 1.097718 2.146379 2.656592 5.086830 20 H 2.767504 2.160713 1.106560 2.167917 4.766904 21 H 2.795618 2.156837 1.098057 2.081436 5.505575 22 H 4.596602 3.353438 2.050911 1.019001 7.098849 23 H 4.138437 2.712464 2.046125 1.019878 6.449623 24 H 4.002509 5.199496 5.950120 7.222844 0.976397 11 12 13 14 15 11 H 0.000000 12 H 1.645678 0.000000 13 H 2.538073 2.366648 0.000000 14 H 3.503672 2.465261 2.613984 0.000000 15 H 3.643400 3.362950 3.047559 1.751016 0.000000 16 H 4.744291 4.040525 2.443951 2.505522 3.078146 17 H 4.887218 4.675371 2.928191 3.065072 2.536670 18 H 6.065072 5.452645 4.667007 3.078114 2.577433 19 H 5.973955 4.943957 4.396261 2.549374 3.134833 20 H 7.318765 6.820392 5.234152 4.714745 4.417586 21 H 7.255644 6.427886 5.016710 4.387342 4.765983 22 H 9.165470 8.338279 7.141317 6.015095 6.083864 23 H 8.506368 7.760944 6.803817 5.327374 5.103557 24 H 4.237879 5.126050 3.609347 4.833880 3.647485 16 17 18 19 20 16 H 0.000000 17 H 1.759002 0.000000 18 H 3.069220 2.518945 0.000000 19 H 2.521815 3.077702 1.759073 0.000000 20 H 3.091398 2.538469 2.517936 3.059972 0.000000 21 H 2.576604 3.119756 3.062457 2.488869 1.765005 22 H 4.756030 4.781881 3.648364 3.591287 2.459278 23 H 4.652054 4.335935 2.527365 3.020678 2.444503 24 H 4.529628 3.246802 5.109666 6.018635 5.449795 21 22 23 24 21 H 0.000000 22 H 2.361755 0.000000 23 H 2.931391 1.626339 0.000000 24 H 6.334238 7.835152 7.168612 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.556422 1.716038 -0.119355 2 6 0 1.668516 0.640366 0.324749 3 6 0 2.378140 -0.673994 0.009249 4 8 0 3.581555 -0.796134 -0.072960 5 6 0 0.279214 0.803318 -0.329388 6 6 0 -0.874988 0.079425 0.375945 7 6 0 -2.232609 0.359711 -0.280540 8 6 0 -3.395109 -0.356252 0.410204 9 7 0 -4.669805 -0.009498 -0.230840 10 8 0 1.538640 -1.725878 -0.133984 11 1 0 3.518405 1.475444 0.110867 12 1 0 2.323736 2.577408 0.369121 13 1 0 1.524033 0.615791 1.424372 14 1 0 0.067529 1.880954 -0.339394 15 1 0 0.340914 0.500847 -1.381806 16 1 0 -0.910310 0.399333 1.428731 17 1 0 -0.686567 -0.999863 0.386484 18 1 0 -2.196124 0.048629 -1.336011 19 1 0 -2.442327 1.437202 -0.284541 20 1 0 -3.185668 -1.442522 0.435224 21 1 0 -3.451140 -0.027640 1.456437 22 1 0 -5.437166 -0.469349 0.257071 23 1 0 -4.681820 -0.381150 -1.180515 24 1 0 2.109647 -2.500214 -0.300434 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0461234 0.4677767 0.4194688 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 545.4796406965 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.014804942 A.U. after 12 cycles Convg = 0.6207D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001105352 RMS 0.000236954 Step number 19 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.07D-01 RLast= 3.54D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00101 0.00225 0.00232 0.00246 0.00384 Eigenvalues --- 0.00657 0.00792 0.03355 0.03371 0.03478 Eigenvalues --- 0.03727 0.04048 0.04354 0.04458 0.04490 Eigenvalues --- 0.04523 0.04706 0.04717 0.04761 0.05497 Eigenvalues --- 0.05612 0.07092 0.08268 0.08372 0.08797 Eigenvalues --- 0.09116 0.12172 0.12298 0.12744 0.12792 Eigenvalues --- 0.15993 0.16011 0.16173 0.16344 0.16783 Eigenvalues --- 0.18544 0.19655 0.21721 0.21877 0.22288 Eigenvalues --- 0.23448 0.25189 0.26914 0.27788 0.27920 Eigenvalues --- 0.28092 0.31797 0.34082 0.34231 0.34331 Eigenvalues --- 0.34379 0.34404 0.34440 0.34457 0.34605 Eigenvalues --- 0.34856 0.35661 0.36166 0.39314 0.43831 Eigenvalues --- 0.43952 0.43981 0.44030 0.52984 0.64334 Eigenvalues --- 1.033271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.66184 0.42587 -0.36642 0.35018 -0.25294 DIIS coeff's: 0.13661 0.01139 -0.45243 0.48590 Cosine: 0.719 > 0.500 Length: 0.620 GDIIS step was calculated using 9 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00918250 RMS(Int)= 0.00003838 Iteration 2 RMS(Cart)= 0.00005764 RMS(Int)= 0.00001236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001236 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76616 -0.00023 -0.00061 -0.00007 -0.00067 2.76548 R2 1.92372 0.00001 -0.00001 0.00000 -0.00001 1.92371 R3 1.92224 0.00001 -0.00005 -0.00002 -0.00006 1.92218 R4 2.88494 0.00047 -0.00022 -0.00021 -0.00043 2.88451 R5 2.91815 0.00006 0.00052 -0.00010 0.00042 2.91857 R6 2.09636 0.00032 0.00073 -0.00017 0.00056 2.09692 R7 2.29108 -0.00002 0.00007 -0.00003 0.00004 2.29112 R8 2.55759 -0.00009 -0.00003 0.00020 0.00017 2.55776 R9 2.89917 0.00016 0.00009 -0.00014 -0.00006 2.89912 R10 2.07544 0.00005 -0.00013 0.00008 -0.00005 2.07539 R11 2.07257 -0.00004 0.00005 0.00001 0.00006 2.07263 R12 2.89854 0.00003 -0.00003 0.00002 -0.00001 2.89853 R13 2.08037 0.00007 0.00008 0.00003 0.00011 2.08048 R14 2.07050 -0.00032 -0.00013 -0.00002 -0.00015 2.07035 R15 2.89143 -0.00001 -0.00002 0.00001 -0.00001 2.89142 R16 2.08052 0.00001 0.00001 0.00002 0.00003 2.08055 R17 2.07439 0.00001 -0.00000 -0.00000 -0.00000 2.07438 R18 2.77476 -0.00000 0.00008 -0.00010 -0.00002 2.77474 R19 2.09109 -0.00000 -0.00001 -0.00001 -0.00001 2.09108 R20 2.07503 0.00001 0.00000 0.00002 0.00002 2.07505 R21 1.92563 -0.00000 0.00001 -0.00001 -0.00000 1.92563 R22 1.92729 0.00001 0.00001 0.00000 0.00001 1.92730 R23 1.84512 -0.00002 0.00001 -0.00006 -0.00005 1.84507 A1 1.90807 -0.00028 -0.00016 -0.00021 -0.00036 1.90772 A2 1.91540 -0.00006 0.00037 -0.00064 -0.00026 1.91514 A3 1.88357 0.00010 0.00046 -0.00002 0.00046 1.88403 A4 1.86295 -0.00046 0.00174 -0.00031 0.00142 1.86437 A5 1.91736 -0.00031 0.00038 0.00011 0.00049 1.91785 A6 1.97797 0.00011 -0.00011 -0.00010 -0.00021 1.97776 A7 2.00590 0.00111 0.00064 0.00014 0.00080 2.00670 A8 1.81968 -0.00019 -0.00170 0.00006 -0.00160 1.81807 A9 1.88079 -0.00021 -0.00109 0.00010 -0.00098 1.87981 A10 2.16776 -0.00036 0.00091 0.00035 0.00132 2.16908 A11 1.98524 0.00103 -0.00059 -0.00044 -0.00097 1.98427 A12 2.12965 -0.00068 -0.00063 0.00009 -0.00049 2.12916 A13 2.01785 0.00084 0.00034 0.00057 0.00092 2.01877 A14 1.85543 -0.00017 -0.00040 0.00016 -0.00024 1.85519 A15 1.90367 -0.00036 0.00061 -0.00048 0.00015 1.90382 A16 1.89881 -0.00046 -0.00006 -0.00028 -0.00036 1.89845 A17 1.93195 -0.00003 -0.00022 -0.00002 -0.00023 1.93173 A18 1.84700 0.00013 -0.00038 0.00002 -0.00036 1.84664 A19 1.96373 -0.00015 0.00007 -0.00039 -0.00031 1.96341 A20 1.90359 0.00003 -0.00032 0.00018 -0.00014 1.90344 A21 1.91754 0.00011 0.00025 0.00001 0.00025 1.91779 A22 1.90477 0.00001 -0.00010 0.00014 0.00003 1.90480 A23 1.91382 0.00003 0.00009 0.00012 0.00020 1.91402 A24 1.85727 -0.00001 0.00001 -0.00003 -0.00002 1.85725 A25 1.97551 -0.00001 -0.00007 0.00007 -0.00001 1.97550 A26 1.90641 -0.00001 0.00005 -0.00005 0.00001 1.90642 A27 1.92840 0.00003 0.00005 -0.00000 0.00004 1.92844 A28 1.90261 0.00001 0.00002 -0.00002 -0.00000 1.90260 A29 1.89209 -0.00002 0.00002 0.00002 0.00004 1.89213 A30 1.85478 -0.00001 -0.00007 -0.00002 -0.00009 1.85469 A31 1.93048 -0.00000 -0.00001 -0.00005 -0.00006 1.93042 A32 1.90260 0.00000 0.00002 0.00002 0.00005 1.90265 A33 1.90590 0.00001 0.00010 -0.00001 0.00009 1.90600 A34 1.98888 -0.00000 -0.00007 0.00001 -0.00005 1.98882 A35 1.87654 -0.00000 -0.00005 0.00002 -0.00003 1.87651 A36 1.85656 0.00000 0.00001 0.00001 0.00001 1.85658 A37 1.91573 -0.00001 -0.00015 0.00001 -0.00014 1.91559 A38 1.90784 0.00001 0.00009 0.00005 0.00015 1.90798 A39 1.84682 -0.00000 -0.00007 0.00002 -0.00004 1.84678 A40 1.84591 -0.00011 -0.00019 -0.00039 -0.00058 1.84533 D1 -0.69976 0.00042 0.00694 0.00034 0.00727 -0.69250 D2 -2.88511 -0.00045 0.00473 0.00031 0.00504 -2.88007 D3 1.29330 -0.00004 0.00593 0.00017 0.00608 1.29938 D4 -2.76246 0.00050 0.00621 0.00086 0.00707 -2.75539 D5 1.33538 -0.00037 0.00400 0.00083 0.00485 1.34022 D6 -0.76940 0.00004 0.00520 0.00069 0.00589 -0.76351 D7 0.45755 0.00004 -0.01460 -0.00067 -0.01528 0.44226 D8 -2.71860 -0.00033 -0.01906 -0.00065 -0.01969 -2.73829 D9 2.58805 0.00001 -0.01239 -0.00068 -0.01308 2.57496 D10 -0.58810 -0.00035 -0.01685 -0.00065 -0.01749 -0.60559 D11 -1.64046 0.00022 -0.01444 -0.00044 -0.01491 -1.65537 D12 1.46658 -0.00014 -0.01890 -0.00042 -0.01932 1.44726 D13 -2.78828 0.00034 0.01567 -0.00022 0.01545 -2.77283 D14 -0.67937 0.00015 0.01549 -0.00010 0.01540 -0.66397 D15 1.30490 0.00004 0.01515 -0.00023 0.01493 1.31983 D16 1.39410 0.00041 0.01268 0.00001 0.01267 1.40677 D17 -2.78018 0.00022 0.01249 0.00013 0.01262 -2.76756 D18 -0.79590 0.00011 0.01216 0.00000 0.01215 -0.78375 D19 -0.62575 0.00015 0.01507 -0.00021 0.01486 -0.61089 D20 1.48316 -0.00005 0.01489 -0.00009 0.01481 1.49797 D21 -2.81575 -0.00015 0.01455 -0.00022 0.01434 -2.80141 D22 -3.10901 0.00031 0.00556 -0.00092 0.00469 -3.10432 D23 -0.00112 -0.00004 0.00137 -0.00089 0.00044 -0.00068 D24 3.07898 -0.00009 -0.00112 0.00011 -0.00101 3.07797 D25 0.96284 -0.00002 -0.00081 0.00007 -0.00074 0.96210 D26 -1.06666 -0.00008 -0.00078 -0.00001 -0.00078 -1.06744 D27 0.99368 -0.00008 -0.00077 -0.00027 -0.00104 0.99265 D28 -1.12245 -0.00001 -0.00047 -0.00031 -0.00077 -1.12322 D29 3.13123 -0.00007 -0.00043 -0.00038 -0.00081 3.13042 D30 -1.02878 0.00006 -0.00016 -0.00011 -0.00027 -1.02905 D31 3.13827 0.00013 0.00015 -0.00015 -0.00001 3.13826 D32 1.10876 0.00006 0.00018 -0.00022 -0.00005 1.10872 D33 3.14056 0.00004 0.00091 -0.00109 -0.00019 3.14038 D34 1.01736 0.00004 0.00090 -0.00108 -0.00018 1.01717 D35 -1.01698 0.00003 0.00092 -0.00102 -0.00011 -1.01709 D36 -1.02716 -0.00002 0.00047 -0.00103 -0.00055 -1.02772 D37 3.13282 -0.00002 0.00046 -0.00101 -0.00055 3.13227 D38 1.09848 -0.00002 0.00048 -0.00096 -0.00048 1.09801 D39 1.00092 -0.00002 0.00048 -0.00092 -0.00044 1.00048 D40 -1.12228 -0.00001 0.00047 -0.00091 -0.00044 -1.12272 D41 3.12656 -0.00002 0.00049 -0.00085 -0.00036 3.12620 D42 3.10442 0.00001 0.00066 0.00009 0.00075 3.10517 D43 -0.97895 0.00001 0.00059 0.00008 0.00067 -0.97828 D44 1.04267 0.00002 0.00066 0.00010 0.00076 1.04343 D45 -1.05342 0.00000 0.00069 0.00006 0.00075 -1.05267 D46 1.14639 -0.00000 0.00062 0.00006 0.00067 1.14706 D47 -3.11518 0.00000 0.00070 0.00007 0.00077 -3.11441 D48 0.95856 -0.00001 0.00063 0.00004 0.00067 0.95922 D49 -3.12482 -0.00001 0.00056 0.00003 0.00059 -3.12423 D50 -1.10320 -0.00001 0.00064 0.00005 0.00068 -1.10252 D51 -3.11046 -0.00000 0.00231 -0.00060 0.00171 -3.10875 D52 1.15438 -0.00000 0.00241 -0.00066 0.00175 1.15613 D53 1.02210 -0.00000 0.00233 -0.00060 0.00173 1.02383 D54 -0.99625 0.00000 0.00243 -0.00066 0.00178 -0.99447 D55 -1.03086 0.00000 0.00240 -0.00063 0.00177 -1.02909 D56 -3.04920 0.00000 0.00250 -0.00069 0.00181 -3.04739 Item Value Threshold Converged? Maximum Force 0.001105 0.002500 YES RMS Force 0.000237 0.001667 YES Maximum Displacement 0.036640 0.010000 NO RMS Displacement 0.009200 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463431 0.000000 3 C 2.400919 1.526418 0.000000 4 O 2.713053 2.425804 1.212408 0.000000 5 C 2.462605 1.544440 2.589598 3.676671 0.000000 6 C 3.831727 2.606045 3.368066 4.572322 1.534147 7 C 4.977547 3.958201 4.740704 5.936490 2.550864 8 C 6.320984 5.162329 5.806147 7.017758 3.923079 9 N 7.426895 6.396263 7.091560 8.297631 5.015936 10 O 3.593201 2.412913 1.353506 2.245156 2.837983 11 H 1.017984 2.040316 2.433546 2.277697 3.336925 12 H 1.017173 2.044820 3.270971 3.626428 2.798078 13 H 2.158349 1.109641 2.095328 2.915133 2.158470 14 H 2.498833 2.131491 3.460730 4.420247 1.098250 15 H 2.832545 2.166965 2.728914 3.720644 1.096790 16 H 4.011167 2.816216 3.749774 4.896873 2.160733 17 H 4.262088 2.872250 3.117660 4.311613 2.167279 18 H 5.182887 4.248127 4.826676 5.975484 2.776279 19 H 5.003520 4.231344 5.274877 6.429331 2.794465 20 H 6.576059 5.284340 5.644839 6.830786 4.198920 21 H 6.445002 5.286956 6.053116 7.251655 4.218666 22 H 8.291575 7.192740 7.831996 9.040948 5.885230 23 H 7.610349 6.606849 7.172772 8.353140 5.171377 24 H 4.247389 3.231430 1.871314 2.262269 3.781664 6 7 8 9 10 6 C 0.000000 7 C 1.533834 0.000000 8 C 2.557717 1.530073 0.000000 9 N 3.844005 2.465438 1.468328 0.000000 10 O 3.070431 4.326714 5.166384 6.458656 0.000000 11 H 4.616759 5.869719 7.156901 8.326772 3.771471 12 H 4.052709 5.104699 6.419652 7.474492 4.403692 13 H 2.668143 4.130659 5.111714 6.438685 2.801674 14 H 2.155047 2.757144 4.189148 5.100625 3.905428 15 H 2.178298 2.802372 4.230785 5.165683 2.823884 16 H 1.100944 2.161462 2.790003 4.130184 3.611920 17 H 1.095584 2.164249 2.784002 4.150465 2.414917 18 H 2.162681 1.100979 2.156569 2.709543 4.320053 19 H 2.176340 1.097716 2.146403 2.656844 5.099503 20 H 2.767230 2.160739 1.106552 2.167864 4.785108 21 H 2.796037 2.156913 1.098069 2.081411 5.522938 22 H 4.596462 3.353306 2.050804 1.019000 7.116647 23 H 4.138851 2.713317 2.046219 1.019884 6.465860 24 H 4.016808 5.215356 5.970616 7.242480 0.976372 11 12 13 14 15 11 H 0.000000 12 H 1.645922 0.000000 13 H 2.539766 2.364339 0.000000 14 H 3.499230 2.466454 2.619688 0.000000 15 H 3.647278 3.375143 3.045855 1.750785 0.000000 16 H 4.740310 4.026258 2.441105 2.505387 3.078015 17 H 4.890168 4.671698 2.919591 3.064896 2.536626 18 H 6.065830 5.454617 4.663522 3.076597 2.576762 19 H 5.969421 4.938218 4.396694 2.548116 3.134585 20 H 7.319561 6.813662 5.227281 4.713772 4.416993 21 H 7.252706 6.415277 5.014108 4.386923 4.765931 22 H 9.163375 8.329821 7.137538 6.013745 6.083254 23 H 8.506736 7.759604 6.800614 5.327186 5.103509 24 H 4.236812 5.126140 3.599346 4.837095 3.650132 16 17 18 19 20 16 H 0.000000 17 H 1.758978 0.000000 18 H 3.069299 2.519252 0.000000 19 H 2.521722 3.077753 1.759026 0.000000 20 H 3.091371 2.538162 2.518240 3.060002 0.000000 21 H 2.577356 3.120131 3.062519 2.488720 1.765018 22 H 4.756058 4.781846 3.648388 3.591017 2.459687 23 H 4.652798 4.335824 2.527975 3.022352 2.443972 24 H 4.543939 3.265884 5.124449 6.031731 5.472717 21 22 23 24 21 H 0.000000 22 H 2.360965 0.000000 23 H 2.931391 1.626318 0.000000 24 H 6.355288 7.857099 7.187562 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.548575 1.721420 -0.112029 2 6 0 1.666297 0.638173 0.323620 3 6 0 2.384236 -0.670945 0.006249 4 8 0 3.587722 -0.784610 -0.086671 5 6 0 0.277223 0.795873 -0.332812 6 6 0 -0.878397 0.078559 0.376842 7 6 0 -2.234895 0.355744 -0.283256 8 6 0 -3.399076 -0.353774 0.411288 9 7 0 -4.672434 -0.010867 -0.234439 10 8 0 1.551959 -1.730793 -0.120309 11 1 0 3.511803 1.482864 0.115072 12 1 0 2.312307 2.577319 0.384212 13 1 0 1.518498 0.607291 1.422940 14 1 0 0.065921 1.873437 -0.351789 15 1 0 0.339501 0.485135 -1.382818 16 1 0 -0.914344 0.406659 1.427145 17 1 0 -0.691341 -1.000770 0.395924 18 1 0 -2.197565 0.036976 -1.336417 19 1 0 -2.443283 1.433430 -0.295403 20 1 0 -3.190725 -1.440009 0.445064 21 1 0 -3.456492 -0.016993 1.454857 22 1 0 -5.441037 -0.464944 0.256910 23 1 0 -4.684125 -0.391285 -1.180646 24 1 0 2.128113 -2.501544 -0.285512 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0463893 0.4668767 0.4187909 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 545.2835580609 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.014830517 A.U. after 10 cycles Convg = 0.5924D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000610453 RMS 0.000117873 Step number 20 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 6.16D-02 DXMaxT set to 1.85D-01 Eigenvalues --- 0.00087 0.00223 0.00231 0.00245 0.00378 Eigenvalues --- 0.00661 0.00786 0.03349 0.03371 0.03483 Eigenvalues --- 0.03737 0.03988 0.04341 0.04455 0.04502 Eigenvalues --- 0.04511 0.04701 0.04715 0.04759 0.05499 Eigenvalues --- 0.05640 0.07066 0.08265 0.08373 0.08822 Eigenvalues --- 0.09133 0.12176 0.12295 0.12695 0.12749 Eigenvalues --- 0.15999 0.16020 0.16152 0.16259 0.16823 Eigenvalues --- 0.18450 0.19732 0.21381 0.21848 0.22227 Eigenvalues --- 0.22917 0.25919 0.26989 0.27814 0.27924 Eigenvalues --- 0.28134 0.31734 0.34024 0.34237 0.34339 Eigenvalues --- 0.34381 0.34397 0.34437 0.34456 0.34605 Eigenvalues --- 0.34766 0.35920 0.36192 0.40650 0.43852 Eigenvalues --- 0.43949 0.43987 0.44035 0.53007 0.64371 Eigenvalues --- 1.033901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.06343 -1.06343 Cosine: 0.999 > 0.500 Length: 1.031 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.02200906 RMS(Int)= 0.00055613 Iteration 2 RMS(Cart)= 0.00075068 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76548 -0.00008 -0.00072 -0.00082 -0.00154 2.76394 R2 1.92371 0.00001 -0.00001 -0.00019 -0.00020 1.92352 R3 1.92218 0.00001 -0.00007 -0.00019 -0.00026 1.92192 R4 2.88451 0.00024 -0.00046 -0.00033 -0.00079 2.88372 R5 2.91857 -0.00000 0.00045 0.00129 0.00173 2.92030 R6 2.09692 0.00019 0.00059 0.00001 0.00061 2.09752 R7 2.29112 -0.00004 0.00004 -0.00013 -0.00009 2.29103 R8 2.55776 -0.00002 0.00018 0.00047 0.00065 2.55841 R9 2.89912 0.00008 -0.00006 -0.00008 -0.00014 2.89898 R10 2.07539 0.00002 -0.00005 -0.00015 -0.00020 2.07519 R11 2.07263 -0.00003 0.00006 0.00024 0.00030 2.07293 R12 2.89853 0.00002 -0.00001 0.00011 0.00010 2.89862 R13 2.08048 0.00002 0.00012 -0.00004 0.00008 2.08056 R14 2.07035 -0.00014 -0.00016 -0.00021 -0.00037 2.06999 R15 2.89142 -0.00000 -0.00001 0.00005 0.00004 2.89146 R16 2.08055 0.00000 0.00003 0.00002 0.00005 2.08059 R17 2.07438 0.00001 -0.00000 0.00000 -0.00000 2.07438 R18 2.77474 0.00001 -0.00003 -0.00002 -0.00005 2.77469 R19 2.09108 0.00000 -0.00001 0.00001 -0.00000 2.09108 R20 2.07505 0.00000 0.00002 -0.00001 0.00001 2.07506 R21 1.92563 0.00000 -0.00000 -0.00001 -0.00001 1.92562 R22 1.92730 -0.00000 0.00001 -0.00002 -0.00001 1.92729 R23 1.84507 -0.00002 -0.00005 -0.00028 -0.00034 1.84474 A1 1.90772 -0.00016 -0.00038 0.00130 0.00092 1.90864 A2 1.91514 0.00002 -0.00028 0.00153 0.00125 1.91639 A3 1.88403 0.00003 0.00049 0.00119 0.00167 1.88570 A4 1.86437 -0.00021 0.00151 0.00218 0.00369 1.86806 A5 1.91785 -0.00016 0.00052 -0.00158 -0.00106 1.91679 A6 1.97776 0.00005 -0.00022 0.00116 0.00094 1.97870 A7 2.00670 0.00052 0.00085 -0.00236 -0.00151 2.00519 A8 1.81807 -0.00010 -0.00171 0.00097 -0.00074 1.81733 A9 1.87981 -0.00007 -0.00104 -0.00022 -0.00126 1.87855 A10 2.16908 -0.00029 0.00140 0.00122 0.00261 2.17169 A11 1.98427 0.00061 -0.00103 -0.00096 -0.00200 1.98226 A12 2.12916 -0.00032 -0.00052 -0.00032 -0.00085 2.12831 A13 2.01877 0.00034 0.00098 0.00179 0.00276 2.02153 A14 1.85519 -0.00007 -0.00026 -0.00152 -0.00178 1.85341 A15 1.90382 -0.00014 0.00015 -0.00046 -0.00031 1.90351 A16 1.89845 -0.00019 -0.00038 0.00007 -0.00030 1.89815 A17 1.93173 -0.00001 -0.00024 0.00052 0.00028 1.93200 A18 1.84664 0.00005 -0.00038 -0.00069 -0.00107 1.84557 A19 1.96341 -0.00005 -0.00033 -0.00035 -0.00069 1.96273 A20 1.90344 0.00001 -0.00015 -0.00011 -0.00026 1.90318 A21 1.91779 0.00004 0.00027 0.00041 0.00068 1.91847 A22 1.90480 -0.00001 0.00003 -0.00012 -0.00008 1.90472 A23 1.91402 0.00001 0.00022 0.00029 0.00051 1.91453 A24 1.85725 -0.00000 -0.00002 -0.00011 -0.00013 1.85712 A25 1.97550 0.00001 -0.00001 0.00002 0.00001 1.97551 A26 1.90642 -0.00001 0.00001 -0.00001 -0.00000 1.90642 A27 1.92844 0.00001 0.00005 0.00011 0.00016 1.92860 A28 1.90260 0.00000 -0.00000 -0.00012 -0.00012 1.90248 A29 1.89213 -0.00001 0.00004 -0.00008 -0.00003 1.89210 A30 1.85469 0.00000 -0.00009 0.00008 -0.00002 1.85468 A31 1.93042 0.00001 -0.00007 0.00012 0.00006 1.93047 A32 1.90265 -0.00001 0.00005 -0.00020 -0.00015 1.90250 A33 1.90600 -0.00000 0.00010 -0.00017 -0.00006 1.90593 A34 1.98882 -0.00000 -0.00006 0.00014 0.00009 1.98891 A35 1.87651 -0.00000 -0.00003 0.00012 0.00009 1.87660 A36 1.85658 0.00000 0.00002 -0.00004 -0.00003 1.85655 A37 1.91559 0.00001 -0.00015 0.00031 0.00016 1.91575 A38 1.90798 -0.00001 0.00015 -0.00016 -0.00001 1.90798 A39 1.84678 -0.00000 -0.00004 0.00007 0.00003 1.84681 A40 1.84533 0.00001 -0.00062 0.00076 0.00014 1.84547 D1 -0.69250 0.00020 0.00773 0.01664 0.02437 -0.66813 D2 -2.88007 -0.00020 0.00536 0.01912 0.02447 -2.85560 D3 1.29938 -0.00002 0.00647 0.01974 0.02621 1.32559 D4 -2.75539 0.00024 0.00752 0.01352 0.02104 -2.73435 D5 1.34022 -0.00016 0.00515 0.01600 0.02115 1.36137 D6 -0.76351 0.00002 0.00626 0.01663 0.02289 -0.74062 D7 0.44226 0.00000 -0.01625 -0.04654 -0.06279 0.37947 D8 -2.73829 -0.00020 -0.02093 -0.04846 -0.06940 -2.80768 D9 2.57496 -0.00002 -0.01391 -0.04850 -0.06241 2.51256 D10 -0.60559 -0.00023 -0.01860 -0.05041 -0.06901 -0.67460 D11 -1.65537 0.00010 -0.01586 -0.04937 -0.06523 -1.72060 D12 1.44726 -0.00011 -0.02054 -0.05129 -0.07183 1.37543 D13 -2.77283 0.00014 0.01643 -0.00389 0.01254 -2.76029 D14 -0.66397 0.00006 0.01637 -0.00379 0.01258 -0.65139 D15 1.31983 0.00001 0.01588 -0.00558 0.01030 1.33013 D16 1.40677 0.00017 0.01348 -0.00389 0.00959 1.41636 D17 -2.76756 0.00009 0.01342 -0.00379 0.00963 -2.75793 D18 -0.78375 0.00005 0.01292 -0.00558 0.00734 -0.77641 D19 -0.61089 0.00005 0.01581 -0.00359 0.01222 -0.59867 D20 1.49797 -0.00003 0.01575 -0.00349 0.01226 1.51023 D21 -2.80141 -0.00008 0.01525 -0.00528 0.00997 -2.79143 D22 -3.10432 0.00018 0.00499 0.00123 0.00621 -3.09811 D23 -0.00068 -0.00002 0.00047 -0.00060 -0.00012 -0.00080 D24 3.07797 -0.00004 -0.00107 -0.00246 -0.00353 3.07444 D25 0.96210 -0.00001 -0.00079 -0.00200 -0.00279 0.95931 D26 -1.06744 -0.00004 -0.00083 -0.00203 -0.00286 -1.07030 D27 0.99265 -0.00003 -0.00110 -0.00173 -0.00283 0.98981 D28 -1.12322 0.00000 -0.00082 -0.00127 -0.00209 -1.12532 D29 3.13042 -0.00003 -0.00086 -0.00130 -0.00217 3.12825 D30 -1.02905 0.00002 -0.00029 -0.00123 -0.00152 -1.03057 D31 3.13826 0.00006 -0.00001 -0.00077 -0.00078 3.13748 D32 1.10872 0.00003 -0.00005 -0.00080 -0.00085 1.10787 D33 3.14038 0.00002 -0.00020 -0.00005 -0.00024 3.14013 D34 1.01717 0.00002 -0.00020 0.00010 -0.00009 1.01708 D35 -1.01709 0.00001 -0.00011 -0.00005 -0.00016 -1.01725 D36 -1.02772 -0.00001 -0.00059 -0.00050 -0.00109 -1.02880 D37 3.13227 -0.00001 -0.00059 -0.00035 -0.00094 3.13133 D38 1.09801 -0.00001 -0.00051 -0.00050 -0.00101 1.09700 D39 1.00048 -0.00001 -0.00047 -0.00054 -0.00101 0.99947 D40 -1.12272 -0.00001 -0.00047 -0.00039 -0.00086 -1.12358 D41 3.12620 -0.00001 -0.00038 -0.00054 -0.00092 3.12528 D42 3.10517 0.00001 0.00080 -0.00122 -0.00043 3.10474 D43 -0.97828 0.00001 0.00071 -0.00110 -0.00038 -0.97866 D44 1.04343 0.00000 0.00081 -0.00135 -0.00053 1.04290 D45 -1.05267 -0.00000 0.00080 -0.00131 -0.00051 -1.05318 D46 1.14706 0.00000 0.00072 -0.00118 -0.00047 1.14660 D47 -3.11441 -0.00000 0.00082 -0.00144 -0.00062 -3.11503 D48 0.95922 -0.00001 0.00071 -0.00132 -0.00061 0.95861 D49 -3.12423 -0.00000 0.00063 -0.00120 -0.00057 -3.12480 D50 -1.10252 -0.00001 0.00073 -0.00145 -0.00072 -1.10324 D51 -3.10875 -0.00000 0.00181 -0.00388 -0.00207 -3.11082 D52 1.15613 -0.00000 0.00186 -0.00405 -0.00219 1.15394 D53 1.02383 -0.00000 0.00184 -0.00382 -0.00198 1.02185 D54 -0.99447 -0.00000 0.00189 -0.00399 -0.00210 -0.99657 D55 -1.02909 -0.00000 0.00188 -0.00394 -0.00206 -1.03115 D56 -3.04739 -0.00000 0.00193 -0.00411 -0.00218 -3.04957 Item Value Threshold Converged? Maximum Force 0.000610 0.002500 YES RMS Force 0.000118 0.001667 YES Maximum Displacement 0.105157 0.010000 NO RMS Displacement 0.022088 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462615 0.000000 3 C 2.403208 1.525998 0.000000 4 O 2.706757 2.427024 1.212359 0.000000 5 C 2.461790 1.545359 2.588773 3.663622 0.000000 6 C 3.830051 2.609024 3.375046 4.578562 1.534074 7 C 4.973480 3.959946 4.746180 5.932704 2.550259 8 C 6.317359 5.165216 5.815363 7.025660 3.922686 9 N 7.421837 6.398352 7.099314 8.298092 5.015370 10 O 3.606072 2.411261 1.353851 2.244891 2.859141 11 H 1.017881 2.040156 2.429024 2.269010 3.334046 12 H 1.017037 2.044854 3.269493 3.621612 2.808076 13 H 2.158529 1.109962 2.094615 2.939696 2.158552 14 H 2.491734 2.130850 3.457583 4.403088 1.098143 15 H 2.836621 2.167662 2.724833 3.688642 1.096949 16 H 4.005632 2.818322 3.757616 4.916194 2.160505 17 H 4.265576 2.877433 3.129627 4.326315 2.167563 18 H 5.181551 4.249930 4.830784 5.960485 2.775498 19 H 4.995297 4.231375 5.277415 6.420697 2.793929 20 H 6.575858 5.288602 5.656711 6.844103 4.198584 21 H 6.439150 5.289356 6.062577 7.268004 4.218282 22 H 8.287018 7.195462 7.841161 9.047052 5.884851 23 H 7.606020 6.608285 7.179478 8.346308 5.169685 24 H 4.258779 3.230031 1.871579 2.261821 3.796405 6 7 8 9 10 6 C 0.000000 7 C 1.533886 0.000000 8 C 2.557788 1.530095 0.000000 9 N 3.844075 2.465484 1.468301 0.000000 10 O 3.081674 4.352973 5.183991 6.484738 0.000000 11 H 4.618140 5.866968 7.157203 8.324236 3.769999 12 H 4.054874 5.108583 6.420114 7.476164 4.406160 13 H 2.667267 4.130129 5.111295 6.438307 2.765449 14 H 2.154680 2.754779 4.187378 5.098039 3.924182 15 H 2.178554 2.802580 4.230847 5.165885 2.868306 16 H 1.100986 2.161476 2.790504 4.130356 3.602427 17 H 1.095390 2.164524 2.784012 4.150766 2.425157 18 H 2.162742 1.101003 2.156516 2.709747 4.362458 19 H 2.176500 1.097714 2.146396 2.656610 5.123941 20 H 2.767326 2.160645 1.106550 2.167898 4.801598 21 H 2.795805 2.156890 1.098077 2.081461 5.526508 22 H 4.596649 3.353434 2.050888 1.018994 7.137467 23 H 4.138344 2.712345 2.046189 1.019880 6.501678 24 H 4.028009 5.239020 5.990006 7.269034 0.976194 11 12 13 14 15 11 H 0.000000 12 H 1.646729 0.000000 13 H 2.550349 2.359163 0.000000 14 H 3.493320 2.477266 2.623474 0.000000 15 H 3.641000 3.392981 3.044874 1.750116 0.000000 16 H 4.743762 4.019963 2.440871 2.505621 3.078136 17 H 4.895336 4.675199 2.917363 3.064750 2.537033 18 H 6.061113 5.463966 4.662538 3.073393 2.576670 19 H 5.963652 4.940632 4.396960 2.545631 3.135232 20 H 7.322553 6.815329 5.226495 4.712207 4.416621 21 H 7.254435 6.410791 5.013867 4.385964 4.766016 22 H 9.162620 8.330346 7.137541 6.011845 6.083194 23 H 8.502096 7.763621 6.799297 5.322685 5.102455 24 H 4.233781 5.127167 3.572020 4.850335 3.681054 16 17 18 19 20 16 H 0.000000 17 H 1.758771 0.000000 18 H 3.069347 2.519967 0.000000 19 H 2.521471 3.077960 1.759033 0.000000 20 H 3.092359 2.538283 2.517857 3.059922 0.000000 21 H 2.577550 3.119307 3.062473 2.488938 1.765004 22 H 4.756891 4.781781 3.648095 3.591390 2.459197 23 H 4.652518 4.336340 2.526994 3.020473 2.444717 24 H 4.540401 3.278384 5.160728 6.053175 5.492627 21 22 23 24 21 H 0.000000 22 H 2.361904 0.000000 23 H 2.931492 1.626327 0.000000 24 H 6.363334 7.880095 7.222471 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.539201 1.729630 -0.086835 2 6 0 1.665292 0.633533 0.330414 3 6 0 2.389375 -0.667469 -0.003903 4 8 0 3.587910 -0.764686 -0.158427 5 6 0 0.275697 0.791907 -0.326911 6 6 0 -0.881961 0.070977 0.375563 7 6 0 -2.236648 0.355784 -0.285131 8 6 0 -3.403539 -0.357109 0.401411 9 7 0 -4.675027 -0.006447 -0.243774 10 8 0 1.570037 -1.743676 -0.061987 11 1 0 3.506374 1.486125 0.116544 12 1 0 2.309683 2.571333 0.435873 13 1 0 1.514019 0.584780 1.428938 14 1 0 0.064353 1.869436 -0.340453 15 1 0 0.340275 0.488022 -1.378947 16 1 0 -0.919222 0.391925 1.428072 17 1 0 -0.696861 -1.008593 0.387697 18 1 0 -2.197754 0.045107 -1.340676 19 1 0 -2.443219 1.433878 -0.289363 20 1 0 -3.197224 -1.443963 0.426620 21 1 0 -3.462124 -0.028828 1.447629 22 1 0 -5.445329 -0.464541 0.241130 23 1 0 -4.684864 -0.377278 -1.193797 24 1 0 2.149812 -2.508531 -0.240349 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0383690 0.4662002 0.4181090 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 545.0514526358 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Integral accuracy reduced to 1.0D-05 until final iterations. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RB+HF-LYP) = -497.014849655 A.U. after 11 cycles Convg = 0.7266D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000137476 RMS 0.000031926 Step number 21 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.20D-01 RLast= 1.77D-01 DXMaxT set to 2.61D-01 Eigenvalues --- 0.00090 0.00215 0.00231 0.00242 0.00339 Eigenvalues --- 0.00662 0.00785 0.03352 0.03371 0.03491 Eigenvalues --- 0.03742 0.04007 0.04339 0.04455 0.04507 Eigenvalues --- 0.04511 0.04699 0.04715 0.04760 0.05498 Eigenvalues --- 0.05634 0.07054 0.08259 0.08373 0.08854 Eigenvalues --- 0.09129 0.12177 0.12293 0.12712 0.12750 Eigenvalues --- 0.15990 0.16020 0.16154 0.16242 0.16796 Eigenvalues --- 0.18448 0.19701 0.21228 0.21847 0.22179 Eigenvalues --- 0.22814 0.26332 0.26927 0.27791 0.27935 Eigenvalues --- 0.28106 0.31909 0.34073 0.34243 0.34340 Eigenvalues --- 0.34380 0.34397 0.34429 0.34454 0.34605 Eigenvalues --- 0.34724 0.35968 0.36149 0.40811 0.43848 Eigenvalues --- 0.43948 0.43979 0.44035 0.52638 0.64285 Eigenvalues --- 1.034501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.400 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.63539 0.21779 0.15127 0.11453 -0.14668 DIIS coeff's: 0.09780 -0.09532 0.02239 0.00283 Cosine: 0.768 > 0.500 Length: 0.878 GDIIS step was calculated using 9 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00162276 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76394 0.00005 0.00015 -0.00002 0.00013 2.76407 R2 1.92352 -0.00000 0.00000 -0.00000 0.00000 1.92352 R3 1.92192 -0.00000 0.00002 -0.00001 0.00000 1.92193 R4 2.88372 -0.00008 0.00024 -0.00014 0.00010 2.88382 R5 2.92030 0.00001 -0.00004 0.00002 -0.00002 2.92028 R6 2.09752 -0.00005 -0.00013 -0.00001 -0.00014 2.09739 R7 2.29103 0.00002 0.00006 -0.00002 0.00004 2.29107 R8 2.55841 -0.00004 -0.00028 0.00008 -0.00020 2.55821 R9 2.89898 -0.00001 0.00006 -0.00001 0.00005 2.89903 R10 2.07519 -0.00000 0.00000 0.00001 0.00002 2.07521 R11 2.07293 -0.00000 -0.00003 -0.00001 -0.00004 2.07289 R12 2.89862 -0.00000 -0.00001 -0.00001 -0.00002 2.89860 R13 2.08056 -0.00001 -0.00003 0.00001 -0.00002 2.08054 R14 2.06999 0.00005 0.00005 0.00001 0.00006 2.07005 R15 2.89146 -0.00001 -0.00002 -0.00002 -0.00003 2.89143 R16 2.08059 0.00000 -0.00001 0.00001 0.00001 2.08060 R17 2.07438 -0.00000 0.00001 -0.00000 0.00001 2.07438 R18 2.77469 -0.00000 0.00004 -0.00003 0.00002 2.77470 R19 2.09108 0.00000 -0.00000 0.00000 0.00000 2.09108 R20 2.07506 -0.00000 -0.00001 0.00001 -0.00000 2.07506 R21 1.92562 0.00000 0.00001 -0.00000 0.00001 1.92563 R22 1.92729 0.00000 0.00001 0.00001 0.00001 1.92731 R23 1.84474 0.00006 0.00016 0.00001 0.00017 1.84490 A1 1.90864 0.00006 0.00009 0.00001 0.00010 1.90874 A2 1.91639 -0.00002 0.00003 -0.00020 -0.00017 1.91622 A3 1.88570 -0.00001 -0.00008 -0.00002 -0.00010 1.88560 A4 1.86806 0.00003 -0.00036 -0.00017 -0.00053 1.86753 A5 1.91679 0.00004 -0.00004 0.00007 0.00004 1.91682 A6 1.97870 -0.00001 0.00002 -0.00000 0.00001 1.97871 A7 2.00519 -0.00012 -0.00011 0.00005 -0.00006 2.00513 A8 1.81733 0.00004 0.00034 0.00010 0.00043 1.81776 A9 1.87855 0.00002 0.00017 -0.00005 0.00012 1.87867 A10 2.17169 0.00005 -0.00040 0.00018 -0.00022 2.17147 A11 1.98226 -0.00014 0.00026 -0.00016 0.00010 1.98237 A12 2.12831 0.00009 0.00017 -0.00001 0.00016 2.12847 A13 2.02153 -0.00012 -0.00034 -0.00002 -0.00037 2.02117 A14 1.85341 0.00002 0.00009 0.00005 0.00014 1.85355 A15 1.90351 0.00005 0.00006 0.00001 0.00007 1.90358 A16 1.89815 0.00007 0.00017 0.00001 0.00018 1.89833 A17 1.93200 0.00000 -0.00002 -0.00003 -0.00004 1.93196 A18 1.84557 -0.00002 0.00008 -0.00002 0.00006 1.84563 A19 1.96273 0.00004 0.00021 -0.00002 0.00019 1.96292 A20 1.90318 -0.00001 -0.00005 0.00005 0.00001 1.90319 A21 1.91847 -0.00001 -0.00005 -0.00001 -0.00006 1.91841 A22 1.90472 -0.00000 -0.00000 0.00003 0.00002 1.90474 A23 1.91453 -0.00001 -0.00010 0.00000 -0.00010 1.91444 A24 1.85712 -0.00000 -0.00002 -0.00006 -0.00008 1.85705 A25 1.97551 -0.00001 -0.00002 -0.00004 -0.00006 1.97545 A26 1.90642 0.00001 0.00003 0.00003 0.00006 1.90647 A27 1.92860 -0.00000 -0.00002 -0.00002 -0.00004 1.92856 A28 1.90248 0.00000 -0.00000 0.00004 0.00003 1.90251 A29 1.89210 0.00001 0.00002 0.00002 0.00004 1.89214 A30 1.85468 -0.00000 -0.00001 -0.00002 -0.00003 1.85465 A31 1.93047 -0.00001 0.00000 -0.00006 -0.00006 1.93042 A32 1.90250 0.00001 0.00007 0.00004 0.00010 1.90260 A33 1.90593 0.00000 0.00000 0.00003 0.00003 1.90597 A34 1.98891 0.00000 -0.00003 -0.00001 -0.00003 1.98888 A35 1.87660 -0.00000 -0.00005 -0.00001 -0.00006 1.87654 A36 1.85655 -0.00000 0.00001 0.00002 0.00002 1.85657 A37 1.91575 -0.00001 -0.00004 -0.00009 -0.00012 1.91563 A38 1.90798 -0.00000 -0.00009 0.00004 -0.00005 1.90793 A39 1.84681 0.00000 -0.00002 -0.00002 -0.00004 1.84677 A40 1.84547 -0.00004 0.00001 -0.00022 -0.00020 1.84527 D1 -0.66813 -0.00005 -0.00170 0.00054 -0.00116 -0.66929 D2 -2.85560 0.00006 -0.00132 0.00054 -0.00077 -2.85637 D3 1.32559 0.00001 -0.00152 0.00056 -0.00096 1.32464 D4 -2.73435 -0.00005 -0.00167 0.00068 -0.00099 -2.73534 D5 1.36137 0.00005 -0.00128 0.00068 -0.00060 1.36077 D6 -0.74062 0.00000 -0.00148 0.00070 -0.00079 -0.74141 D7 0.37947 -0.00001 0.00499 -0.00094 0.00406 0.38353 D8 -2.80768 0.00004 0.00571 -0.00056 0.00515 -2.80253 D9 2.51256 -0.00001 0.00462 -0.00094 0.00368 2.51623 D10 -0.67460 0.00003 0.00533 -0.00055 0.00477 -0.66983 D11 -1.72060 -0.00003 0.00498 -0.00091 0.00407 -1.71652 D12 1.37543 0.00001 0.00570 -0.00053 0.00517 1.38060 D13 -2.76029 -0.00006 -0.00153 -0.00004 -0.00157 -2.76186 D14 -0.65139 -0.00003 -0.00146 -0.00000 -0.00146 -0.65286 D15 1.33013 -0.00002 -0.00129 0.00000 -0.00129 1.32884 D16 1.41636 -0.00004 -0.00096 0.00008 -0.00087 1.41548 D17 -2.75793 -0.00001 -0.00089 0.00013 -0.00076 -2.75870 D18 -0.77641 0.00000 -0.00072 0.00013 -0.00059 -0.77700 D19 -0.59867 -0.00003 -0.00142 -0.00004 -0.00146 -0.60012 D20 1.51023 0.00000 -0.00135 0.00000 -0.00135 1.50888 D21 -2.79143 0.00001 -0.00118 0.00001 -0.00117 -2.79261 D22 -3.09811 -0.00004 -0.00061 -0.00028 -0.00089 -3.09899 D23 -0.00080 0.00001 0.00007 0.00010 0.00017 -0.00063 D24 3.07444 0.00001 0.00038 -0.00039 -0.00000 3.07444 D25 0.95931 -0.00000 0.00028 -0.00044 -0.00016 0.95915 D26 -1.07030 0.00001 0.00036 -0.00040 -0.00004 -1.07034 D27 0.98981 0.00001 0.00036 -0.00045 -0.00008 0.98973 D28 -1.12532 -0.00000 0.00026 -0.00050 -0.00024 -1.12556 D29 3.12825 0.00001 0.00034 -0.00046 -0.00012 3.12813 D30 -1.03057 -0.00001 0.00018 -0.00042 -0.00024 -1.03081 D31 3.13748 -0.00002 0.00007 -0.00047 -0.00040 3.13708 D32 1.10787 -0.00001 0.00015 -0.00043 -0.00028 1.10759 D33 3.14013 -0.00000 0.00022 -0.00000 0.00022 3.14035 D34 1.01708 -0.00000 0.00022 -0.00004 0.00017 1.01726 D35 -1.01725 -0.00000 0.00022 -0.00002 0.00020 -1.01705 D36 -1.02880 0.00001 0.00030 0.00007 0.00037 -1.02844 D37 3.13133 0.00001 0.00029 0.00003 0.00032 3.13165 D38 1.09700 0.00001 0.00030 0.00005 0.00035 1.09735 D39 0.99947 -0.00000 0.00022 0.00002 0.00024 0.99971 D40 -1.12358 -0.00000 0.00021 -0.00002 0.00019 -1.12338 D41 3.12528 -0.00000 0.00022 -0.00000 0.00022 3.12550 D42 3.10474 -0.00001 -0.00006 0.00020 0.00014 3.10488 D43 -0.97866 -0.00001 -0.00005 0.00018 0.00013 -0.97853 D44 1.04290 0.00000 -0.00001 0.00024 0.00023 1.04313 D45 -1.05318 -0.00000 -0.00004 0.00023 0.00020 -1.05299 D46 1.14660 -0.00000 -0.00002 0.00021 0.00019 1.14678 D47 -3.11503 0.00001 0.00002 0.00027 0.00029 -3.11474 D48 0.95861 0.00000 -0.00004 0.00025 0.00020 0.95881 D49 -3.12480 0.00000 -0.00003 0.00022 0.00019 -3.12460 D50 -1.10324 0.00001 0.00001 0.00028 0.00029 -1.10294 D51 -3.11082 0.00000 0.00003 0.00021 0.00024 -3.11058 D52 1.15394 0.00001 0.00012 0.00026 0.00038 1.15432 D53 1.02185 -0.00000 -0.00003 0.00021 0.00018 1.02203 D54 -0.99657 0.00000 0.00006 0.00026 0.00032 -0.99625 D55 -1.03115 -0.00000 0.00001 0.00021 0.00021 -1.03094 D56 -3.04957 0.00000 0.00010 0.00025 0.00035 -3.04922 Item Value Threshold Converged? Maximum Force 0.000137 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.007564 0.010000 YES RMS Displacement 0.001622 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4626 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0179 -DE/DX = 0.0 ! ! R3 R(1,12) 1.017 -DE/DX = 0.0 ! ! R4 R(2,3) 1.526 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.5454 -DE/DX = 0.0 ! ! R6 R(2,13) 1.11 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.2124 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3539 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5341 -DE/DX = 0.0 ! ! R10 R(5,14) 1.0981 -DE/DX = 0.0 ! ! R11 R(5,15) 1.0969 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5339 -DE/DX = 0.0 ! ! R13 R(6,16) 1.101 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0954 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5301 -DE/DX = 0.0 ! ! R16 R(7,18) 1.101 -DE/DX = 0.0 ! ! R17 R(7,19) 1.0977 -DE/DX = 0.0 ! ! R18 R(8,9) 1.4683 -DE/DX = 0.0 ! ! R19 R(8,20) 1.1065 -DE/DX = 0.0 ! ! R20 R(8,21) 1.0981 -DE/DX = 0.0 ! ! R21 R(9,22) 1.019 -DE/DX = 0.0 ! ! R22 R(9,23) 1.0199 -DE/DX = 0.0 ! ! R23 R(10,24) 0.9762 -DE/DX = 0.0001 ! ! A1 A(2,1,11) 109.357 -DE/DX = 0.0001 ! ! A2 A(2,1,12) 109.8011 -DE/DX = 0.0 ! ! A3 A(11,1,12) 108.0427 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.0319 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.8237 -DE/DX = 0.0 ! ! A6 A(1,2,13) 113.3711 -DE/DX = 0.0 ! ! A7 A(3,2,5) 114.8887 -DE/DX = -0.0001 ! ! A8 A(3,2,13) 104.1254 -DE/DX = 0.0 ! ! A9 A(5,2,13) 107.6332 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.4284 -DE/DX = 0.0 ! ! A11 A(2,3,10) 113.5754 -DE/DX = -0.0001 ! ! A12 A(4,3,10) 121.9432 -DE/DX = 0.0001 ! ! A13 A(2,5,6) 115.8254 -DE/DX = -0.0001 ! ! A14 A(2,5,14) 106.1923 -DE/DX = 0.0 ! ! A15 A(2,5,15) 109.0632 -DE/DX = 0.0001 ! ! A16 A(6,5,14) 108.7559 -DE/DX = 0.0001 ! ! A17 A(6,5,15) 110.6956 -DE/DX = 0.0 ! ! A18 A(14,5,15) 105.7434 -DE/DX = 0.0 ! ! A19 A(5,6,7) 112.4559 -DE/DX = 0.0 ! ! A20 A(5,6,16) 109.0442 -DE/DX = 0.0 ! ! A21 A(5,6,17) 109.9202 -DE/DX = 0.0 ! ! A22 A(7,6,16) 109.1323 -DE/DX = 0.0 ! ! A23 A(7,6,17) 109.6946 -DE/DX = 0.0 ! ! A24 A(16,6,17) 106.4052 -DE/DX = 0.0 ! ! A25 A(6,7,8) 113.1884 -DE/DX = 0.0 ! ! A26 A(6,7,18) 109.2297 -DE/DX = 0.0 ! ! A27 A(6,7,19) 110.5006 -DE/DX = 0.0 ! ! A28 A(8,7,18) 109.0042 -DE/DX = 0.0 ! ! A29 A(8,7,19) 108.4093 -DE/DX = 0.0 ! ! A30 A(18,7,19) 106.2653 -DE/DX = 0.0 ! ! A31 A(7,8,9) 110.608 -DE/DX = 0.0 ! ! A32 A(7,8,20) 109.0051 -DE/DX = 0.0 ! ! A33 A(7,8,21) 109.202 -DE/DX = 0.0 ! ! A34 A(9,8,20) 113.9562 -DE/DX = 0.0 ! ! A35 A(9,8,21) 107.5212 -DE/DX = 0.0 ! ! A36 A(20,8,21) 106.3725 -DE/DX = 0.0 ! ! A37 A(8,9,22) 109.7644 -DE/DX = 0.0 ! ! A38 A(8,9,23) 109.319 -DE/DX = 0.0 ! ! A39 A(22,9,23) 105.8143 -DE/DX = 0.0 ! ! A40 A(3,10,24) 105.7378 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -38.2811 -DE/DX = 0.0 ! ! D2 D(11,1,2,5) -163.6137 -DE/DX = 0.0001 ! ! D3 D(11,1,2,13) 75.9509 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -156.6664 -DE/DX = -0.0001 ! ! D5 D(12,1,2,5) 78.001 -DE/DX = 0.0 ! ! D6 D(12,1,2,13) -42.4344 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 21.7422 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) -160.8684 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) 143.9588 -DE/DX = 0.0 ! ! D10 D(5,2,3,10) -38.6517 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -98.583 -DE/DX = 0.0 ! ! D12 D(13,2,3,10) 78.8065 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -158.1529 -DE/DX = -0.0001 ! ! D14 D(1,2,5,14) -37.322 -DE/DX = 0.0 ! ! D15 D(1,2,5,15) 76.2109 -DE/DX = 0.0 ! ! D16 D(3,2,5,6) 81.1513 -DE/DX = 0.0 ! ! D17 D(3,2,5,14) -158.0179 -DE/DX = 0.0 ! ! D18 D(3,2,5,15) -44.4849 -DE/DX = 0.0 ! ! D19 D(13,2,5,6) -34.3011 -DE/DX = 0.0 ! ! D20 D(13,2,5,14) 86.5297 -DE/DX = 0.0 ! ! D21 D(13,2,5,15) -159.9374 -DE/DX = 0.0 ! ! D22 D(2,3,10,24) -177.5084 -DE/DX = 0.0 ! ! D23 D(4,3,10,24) -0.0459 -DE/DX = 0.0 ! ! D24 D(2,5,6,7) 176.1526 -DE/DX = 0.0 ! ! D25 D(2,5,6,16) 54.9646 -DE/DX = 0.0 ! ! D26 D(2,5,6,17) -61.3239 -DE/DX = 0.0 ! ! D27 D(14,5,6,7) 56.7121 -DE/DX = 0.0 ! ! D28 D(14,5,6,16) -64.4759 -DE/DX = 0.0 ! ! D29 D(14,5,6,17) 179.2356 -DE/DX = 0.0 ! ! D30 D(15,5,6,7) -59.0474 -DE/DX = 0.0 ! ! D31 D(15,5,6,16) 179.7646 -DE/DX = 0.0 ! ! D32 D(15,5,6,17) 63.4761 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) 179.9163 -DE/DX = 0.0 ! ! D34 D(5,6,7,18) 58.2745 -DE/DX = 0.0 ! ! D35 D(5,6,7,19) -58.2842 -DE/DX = 0.0 ! ! D36 D(16,6,7,8) -58.9461 -DE/DX = 0.0 ! ! D37 D(16,6,7,18) 179.412 -DE/DX = 0.0 ! ! D38 D(16,6,7,19) 62.8534 -DE/DX = 0.0 ! ! D39 D(17,6,7,8) 57.2657 -DE/DX = 0.0 ! ! D40 D(17,6,7,18) -64.3762 -DE/DX = 0.0 ! ! D41 D(17,6,7,19) 179.0652 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 177.8887 -DE/DX = 0.0 ! ! D43 D(6,7,8,20) -56.0732 -DE/DX = 0.0 ! ! D44 D(6,7,8,21) 59.7536 -DE/DX = 0.0 ! ! D45 D(18,7,8,9) -60.3429 -DE/DX = 0.0 ! ! D46 D(18,7,8,20) 65.6952 -DE/DX = 0.0 ! ! D47 D(18,7,8,21) -178.478 -DE/DX = 0.0 ! ! D48 D(19,7,8,9) 54.9243 -DE/DX = 0.0 ! ! D49 D(19,7,8,20) -179.0376 -DE/DX = 0.0 ! ! D50 D(19,7,8,21) -63.2109 -DE/DX = 0.0 ! ! D51 D(7,8,9,22) -178.2371 -DE/DX = 0.0 ! ! D52 D(7,8,9,23) 66.116 -DE/DX = 0.0 ! ! D53 D(20,8,9,22) 58.5475 -DE/DX = 0.0 ! ! D54 D(20,8,9,23) -57.0994 -DE/DX = 0.0 ! ! D55 D(21,8,9,22) -59.0806 -DE/DX = 0.0 ! ! D56 D(21,8,9,23) -174.7275 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462615 0.000000 3 C 2.403208 1.525998 0.000000 4 O 2.706757 2.427024 1.212359 0.000000 5 C 2.461790 1.545359 2.588773 3.663622 0.000000 6 C 3.830051 2.609024 3.375046 4.578562 1.534074 7 C 4.973480 3.959946 4.746180 5.932704 2.550259 8 C 6.317359 5.165216 5.815363 7.025660 3.922686 9 N 7.421837 6.398352 7.099314 8.298092 5.015370 10 O 3.606072 2.411261 1.353851 2.244891 2.859141 11 H 1.017881 2.040156 2.429024 2.269010 3.334046 12 H 1.017037 2.044854 3.269493 3.621612 2.808076 13 H 2.158529 1.109962 2.094615 2.939696 2.158552 14 H 2.491734 2.130850 3.457583 4.403088 1.098143 15 H 2.836621 2.167662 2.724833 3.688642 1.096949 16 H 4.005632 2.818322 3.757616 4.916194 2.160505 17 H 4.265576 2.877433 3.129627 4.326315 2.167563 18 H 5.181551 4.249930 4.830784 5.960485 2.775498 19 H 4.995297 4.231375 5.277415 6.420697 2.793929 20 H 6.575858 5.288602 5.656711 6.844103 4.198584 21 H 6.439150 5.289356 6.062577 7.268004 4.218282 22 H 8.287018 7.195462 7.841161 9.047052 5.884851 23 H 7.606020 6.608285 7.179478 8.346308 5.169685 24 H 4.258779 3.230031 1.871579 2.261821 3.796405 6 7 8 9 10 6 C 0.000000 7 C 1.533886 0.000000 8 C 2.557788 1.530095 0.000000 9 N 3.844075 2.465484 1.468301 0.000000 10 O 3.081674 4.352973 5.183991 6.484738 0.000000 11 H 4.618140 5.866968 7.157203 8.324236 3.769999 12 H 4.054874 5.108583 6.420114 7.476164 4.406160 13 H 2.667267 4.130129 5.111295 6.438307 2.765449 14 H 2.154680 2.754779 4.187378 5.098039 3.924182 15 H 2.178554 2.802580 4.230847 5.165885 2.868306 16 H 1.100986 2.161476 2.790504 4.130356 3.602427 17 H 1.095390 2.164524 2.784012 4.150766 2.425157 18 H 2.162742 1.101003 2.156516 2.709747 4.362458 19 H 2.176500 1.097714 2.146396 2.656610 5.123941 20 H 2.767326 2.160645 1.106550 2.167898 4.801598 21 H 2.795805 2.156890 1.098077 2.081461 5.526508 22 H 4.596649 3.353434 2.050888 1.018994 7.137467 23 H 4.138344 2.712345 2.046189 1.019880 6.501678 24 H 4.028009 5.239020 5.990006 7.269034 0.976194 11 12 13 14 15 11 H 0.000000 12 H 1.646729 0.000000 13 H 2.550349 2.359163 0.000000 14 H 3.493320 2.477266 2.623474 0.000000 15 H 3.641000 3.392981 3.044874 1.750116 0.000000 16 H 4.743762 4.019963 2.440871 2.505621 3.078136 17 H 4.895336 4.675199 2.917363 3.064750 2.537033 18 H 6.061113 5.463966 4.662538 3.073393 2.576670 19 H 5.963652 4.940632 4.396960 2.545631 3.135232 20 H 7.322553 6.815329 5.226495 4.712207 4.416621 21 H 7.254435 6.410791 5.013867 4.385964 4.766016 22 H 9.162620 8.330346 7.137541 6.011845 6.083194 23 H 8.502096 7.763621 6.799297 5.322685 5.102455 24 H 4.233781 5.127167 3.572020 4.850335 3.681054 16 17 18 19 20 16 H 0.000000 17 H 1.758771 0.000000 18 H 3.069347 2.519967 0.000000 19 H 2.521471 3.077960 1.759033 0.000000 20 H 3.092359 2.538283 2.517857 3.059922 0.000000 21 H 2.577550 3.119307 3.062473 2.488938 1.765004 22 H 4.756891 4.781781 3.648095 3.591390 2.459197 23 H 4.652518 4.336340 2.526994 3.020473 2.444717 24 H 4.540401 3.278384 5.160728 6.053175 5.492627 21 22 23 24 21 H 0.000000 22 H 2.361904 0.000000 23 H 2.931492 1.626327 0.000000 24 H 6.363334 7.880095 7.222471 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.539201 1.729630 -0.086835 2 6 0 1.665292 0.633533 0.330414 3 6 0 2.389375 -0.667469 -0.003903 4 8 0 3.587910 -0.764686 -0.158427 5 6 0 0.275697 0.791907 -0.326911 6 6 0 -0.881961 0.070977 0.375563 7 6 0 -2.236648 0.355784 -0.285131 8 6 0 -3.403539 -0.357109 0.401411 9 7 0 -4.675027 -0.006447 -0.243774 10 8 0 1.570037 -1.743676 -0.061987 11 1 0 3.506374 1.486125 0.116544 12 1 0 2.309683 2.571333 0.435873 13 1 0 1.514019 0.584780 1.428938 14 1 0 0.064353 1.869436 -0.340453 15 1 0 0.340275 0.488022 -1.378947 16 1 0 -0.919222 0.391925 1.428072 17 1 0 -0.696861 -1.008593 0.387697 18 1 0 -2.197754 0.045107 -1.340676 19 1 0 -2.443219 1.433878 -0.289363 20 1 0 -3.197224 -1.443963 0.426620 21 1 0 -3.462124 -0.028828 1.447629 22 1 0 -5.445329 -0.464541 0.241130 23 1 0 -4.684864 -0.377278 -1.193797 24 1 0 2.149812 -2.508531 -0.240349 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0383690 0.4662002 0.4181090 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20382 -19.14503 -14.31202 -14.30798 -10.32396 Alpha occ. eigenvalues -- -10.23191 -10.20250 -10.18382 -10.17769 -10.17521 Alpha occ. eigenvalues -- -1.11226 -1.02050 -0.88881 -0.87418 -0.78913 Alpha occ. eigenvalues -- -0.73491 -0.68137 -0.62255 -0.58436 -0.57830 Alpha occ. eigenvalues -- -0.51857 -0.49255 -0.48245 -0.47458 -0.46100 Alpha occ. eigenvalues -- -0.44334 -0.43513 -0.42524 -0.41254 -0.39280 Alpha occ. eigenvalues -- -0.38622 -0.36787 -0.34794 -0.33236 -0.32569 Alpha occ. eigenvalues -- -0.32246 -0.32148 -0.28085 -0.23617 -0.22987 Alpha virt. eigenvalues -- 0.00459 0.06853 0.08378 0.09238 0.10757 Alpha virt. eigenvalues -- 0.11910 0.13301 0.14297 0.15687 0.16267 Alpha virt. eigenvalues -- 0.17539 0.18465 0.18967 0.19910 0.20684 Alpha virt. eigenvalues -- 0.22176 0.22393 0.24398 0.25288 0.26991 Alpha virt. eigenvalues -- 0.30334 0.31144 0.33325 0.37526 0.50354 Alpha virt. eigenvalues -- 0.52744 0.53210 0.53529 0.55393 0.57302 Alpha virt. eigenvalues -- 0.60094 0.62588 0.64785 0.65191 0.66739 Alpha virt. eigenvalues -- 0.66778 0.69333 0.72833 0.73062 0.73231 Alpha virt. eigenvalues -- 0.74428 0.76143 0.77320 0.80390 0.81074 Alpha virt. eigenvalues -- 0.82403 0.83696 0.84338 0.85938 0.87859 Alpha virt. eigenvalues -- 0.89729 0.90288 0.90830 0.92121 0.92629 Alpha virt. eigenvalues -- 0.93536 0.94819 0.95107 0.95685 0.96977 Alpha virt. eigenvalues -- 0.98121 0.99180 1.02113 1.03788 1.06641 Alpha virt. eigenvalues -- 1.06920 1.11893 1.13564 1.21937 1.26796 Alpha virt. eigenvalues -- 1.30619 1.32534 1.37616 1.40453 1.43070 Alpha virt. eigenvalues -- 1.45781 1.47261 1.49752 1.56228 1.59525 Alpha virt. eigenvalues -- 1.61101 1.65247 1.68936 1.73375 1.76668 Alpha virt. eigenvalues -- 1.76904 1.78720 1.82180 1.82307 1.86708 Alpha virt. eigenvalues -- 1.88778 1.88999 1.91355 1.94038 1.94786 Alpha virt. eigenvalues -- 1.97619 1.98167 1.99043 2.00957 2.04158 Alpha virt. eigenvalues -- 2.04592 2.07473 2.12048 2.14632 2.19617 Alpha virt. eigenvalues -- 2.23195 2.24795 2.27744 2.34634 2.36295 Alpha virt. eigenvalues -- 2.38262 2.39821 2.41520 2.45811 2.47623 Alpha virt. eigenvalues -- 2.50187 2.52309 2.60197 2.62751 2.63696 Alpha virt. eigenvalues -- 2.67438 2.70342 2.74373 2.81032 2.84813 Alpha virt. eigenvalues -- 2.89586 2.98418 3.10955 3.77833 3.79028 Alpha virt. eigenvalues -- 3.87854 4.10925 4.18920 4.26184 4.33295 Alpha virt. eigenvalues -- 4.42903 4.54762 4.61334 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.727933 2 C -0.056679 3 C 0.591119 4 O -0.468844 5 C -0.242804 6 C -0.275480 7 C -0.248447 8 C -0.133343 9 N -0.715850 10 O -0.562726 11 H 0.319830 12 H 0.297231 13 H 0.144660 14 H 0.139843 15 H 0.148346 16 H 0.123114 17 H 0.156667 18 H 0.124224 19 H 0.145675 20 H 0.109836 21 H 0.135957 22 H 0.294034 23 H 0.290593 24 H 0.410978 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.110872 2 C 0.087980 3 C 0.591119 4 O -0.468844 5 C 0.045385 6 C 0.004301 7 C 0.021452 8 C 0.112450 9 N -0.131223 10 O -0.151748 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2596.8683 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1728 Y= -1.6837 Z= 1.3651 Tot= 2.4645 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H14N2O2\MILO\21-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_lysine_3349\\0,1\N,2.7860859999,- 1.03789544,0.7792297642\C,1.3754259758,-1.1100499535,0.3996589837\C,1. 3017590515,-1.9122008165,-0.8964112477\O,2.1552692667,-2.6866593937,-1 .2726421711\C,0.7812481146,0.3141597089,0.3177283487\C,-0.7441523412,0 .4104596155,0.4491118987\C,-1.241565027,1.8614527523,0.4516474639\C,-2 .7618884333,1.9769506475,0.5799769581\N,-3.1709838865,3.3863302518,0.6 268725878\O,0.1506190716,-1.7254582969,-1.5841000229\H,3.2373391914,-1 .9262201476,0.5710668322\H,2.8656672902,-0.870874046,1.7792973994\H,0. 7564732712,-1.6920180091,1.1139601365\H,1.2427375325,0.8859207228,1.13 38374813\H,1.1213880625,0.7914761505,-0.6095102153\H,-1.0558056129,-0. 0794762081,1.3845293403\H,-1.2245470356,-0.1430436174,-0.3649733514\H, -0.9216720205,2.3560775292,-0.4785262369\H,-0.7805320681,2.4244631104, 1.2735011398\H,-3.2372824848,1.3979728432,-0.2344171912\H,-3.081591811 3,1.5084597072,1.5202316151\H,-4.1816046159,3.4481432559,0.7416505257\ H,-2.965576938,3.8272903572,-0.2695192679\H,0.2072216975,-2.3149055315 ,-2.3601815503\\Version=IA64L-G03RevC.02\State=1-A\HF=-497.0148497\RMS D=7.266e-09\RMSF=3.835e-05\Dipole=-0.9317318,-0.2630937,-0.0528234\PG= C01 [X(C6H14N2O2)]\\@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 18 minutes 43.1 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 03:10:15 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-26796.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29598. 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 21-Dec-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 ------------------------------------------------- ------------- L_lysine_3349 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,2.7860859999,-1.03789544,0.7792297642 C,0,1.3754259758,-1.1100499535,0.3996589837 C,0,1.3017590515,-1.9122008165,-0.8964112477 O,0,2.1552692667,-2.6866593937,-1.2726421711 C,0,0.7812481146,0.3141597089,0.3177283487 C,0,-0.7441523412,0.4104596155,0.4491118987 C,0,-1.241565027,1.8614527523,0.4516474639 C,0,-2.7618884333,1.9769506475,0.5799769581 N,0,-3.1709838865,3.3863302518,0.6268725878 O,0,0.1506190716,-1.7254582969,-1.5841000229 H,0,3.2373391914,-1.9262201476,0.5710668322 H,0,2.8656672902,-0.870874046,1.7792973994 H,0,0.7564732712,-1.6920180091,1.1139601365 H,0,1.2427375325,0.8859207228,1.1338374813 H,0,1.1213880625,0.7914761505,-0.6095102153 H,0,-1.0558056129,-0.0794762081,1.3845293403 H,0,-1.2245470356,-0.1430436174,-0.3649733514 H,0,-0.9216720205,2.3560775292,-0.4785262369 H,0,-0.7805320681,2.4244631104,1.2735011398 H,0,-3.2372824848,1.3979728432,-0.2344171912 H,0,-3.0815918113,1.5084597072,1.5202316151 H,0,-4.1816046159,3.4481432559,0.7416505257 H,0,-2.965576938,3.8272903572,-0.2695192679 H,0,0.2072216975,-2.3149055315,-2.3601815503 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.462615 0.000000 3 C 2.403208 1.525998 0.000000 4 O 2.706757 2.427024 1.212359 0.000000 5 C 2.461790 1.545359 2.588773 3.663622 0.000000 6 C 3.830051 2.609024 3.375046 4.578562 1.534074 7 C 4.973480 3.959946 4.746180 5.932704 2.550259 8 C 6.317359 5.165216 5.815363 7.025660 3.922686 9 N 7.421837 6.398352 7.099314 8.298092 5.015370 10 O 3.606072 2.411261 1.353851 2.244891 2.859141 11 H 1.017881 2.040156 2.429024 2.269010 3.334046 12 H 1.017037 2.044854 3.269493 3.621612 2.808076 13 H 2.158529 1.109962 2.094615 2.939696 2.158552 14 H 2.491734 2.130850 3.457583 4.403088 1.098143 15 H 2.836621 2.167662 2.724833 3.688642 1.096949 16 H 4.005632 2.818322 3.757616 4.916194 2.160505 17 H 4.265576 2.877433 3.129627 4.326315 2.167563 18 H 5.181551 4.249930 4.830784 5.960485 2.775498 19 H 4.995297 4.231375 5.277415 6.420697 2.793929 20 H 6.575858 5.288602 5.656711 6.844103 4.198584 21 H 6.439150 5.289356 6.062577 7.268004 4.218282 22 H 8.287018 7.195462 7.841161 9.047052 5.884851 23 H 7.606020 6.608285 7.179478 8.346308 5.169685 24 H 4.258779 3.230031 1.871579 2.261821 3.796405 6 7 8 9 10 6 C 0.000000 7 C 1.533886 0.000000 8 C 2.557788 1.530095 0.000000 9 N 3.844075 2.465484 1.468301 0.000000 10 O 3.081674 4.352973 5.183991 6.484738 0.000000 11 H 4.618140 5.866968 7.157203 8.324236 3.769999 12 H 4.054874 5.108583 6.420114 7.476164 4.406160 13 H 2.667267 4.130129 5.111295 6.438307 2.765449 14 H 2.154680 2.754779 4.187378 5.098039 3.924182 15 H 2.178554 2.802580 4.230847 5.165885 2.868306 16 H 1.100986 2.161476 2.790504 4.130356 3.602427 17 H 1.095390 2.164524 2.784012 4.150766 2.425157 18 H 2.162742 1.101003 2.156516 2.709747 4.362458 19 H 2.176500 1.097714 2.146396 2.656610 5.123941 20 H 2.767326 2.160645 1.106550 2.167898 4.801598 21 H 2.795805 2.156890 1.098077 2.081461 5.526508 22 H 4.596649 3.353434 2.050888 1.018994 7.137467 23 H 4.138344 2.712345 2.046189 1.019880 6.501678 24 H 4.028009 5.239020 5.990006 7.269034 0.976194 11 12 13 14 15 11 H 0.000000 12 H 1.646729 0.000000 13 H 2.550349 2.359163 0.000000 14 H 3.493320 2.477266 2.623474 0.000000 15 H 3.641000 3.392981 3.044874 1.750116 0.000000 16 H 4.743762 4.019963 2.440871 2.505621 3.078136 17 H 4.895336 4.675199 2.917363 3.064750 2.537033 18 H 6.061113 5.463966 4.662538 3.073393 2.576670 19 H 5.963652 4.940632 4.396960 2.545631 3.135232 20 H 7.322553 6.815329 5.226495 4.712207 4.416621 21 H 7.254435 6.410791 5.013867 4.385964 4.766016 22 H 9.162620 8.330346 7.137541 6.011845 6.083194 23 H 8.502096 7.763621 6.799297 5.322685 5.102455 24 H 4.233781 5.127167 3.572020 4.850335 3.681054 16 17 18 19 20 16 H 0.000000 17 H 1.758771 0.000000 18 H 3.069347 2.519967 0.000000 19 H 2.521471 3.077960 1.759033 0.000000 20 H 3.092359 2.538283 2.517857 3.059922 0.000000 21 H 2.577550 3.119307 3.062473 2.488938 1.765004 22 H 4.756891 4.781781 3.648095 3.591390 2.459197 23 H 4.652518 4.336340 2.526994 3.020473 2.444717 24 H 4.540401 3.278384 5.160728 6.053175 5.492627 21 22 23 24 21 H 0.000000 22 H 2.361904 0.000000 23 H 2.931492 1.626327 0.000000 24 H 6.363334 7.880095 7.222471 0.000000 Framework group C1[X(C6H14N2O2)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.539201 1.729630 -0.086835 2 6 0 1.665292 0.633533 0.330414 3 6 0 2.389375 -0.667469 -0.003903 4 8 0 3.587910 -0.764686 -0.158427 5 6 0 0.275697 0.791907 -0.326911 6 6 0 -0.881961 0.070977 0.375563 7 6 0 -2.236648 0.355784 -0.285131 8 6 0 -3.403539 -0.357109 0.401411 9 7 0 -4.675027 -0.006447 -0.243774 10 8 0 1.570037 -1.743676 -0.061987 11 1 0 3.506374 1.486125 0.116544 12 1 0 2.309683 2.571333 0.435873 13 1 0 1.514019 0.584780 1.428938 14 1 0 0.064353 1.869436 -0.340453 15 1 0 0.340275 0.488022 -1.378947 16 1 0 -0.919222 0.391925 1.428072 17 1 0 -0.696861 -1.008593 0.387697 18 1 0 -2.197754 0.045107 -1.340676 19 1 0 -2.443219 1.433878 -0.289363 20 1 0 -3.197224 -1.443963 0.426620 21 1 0 -3.462124 -0.028828 1.447629 22 1 0 -5.445329 -0.464541 0.241130 23 1 0 -4.684864 -0.377278 -1.193797 24 1 0 2.149812 -2.508531 -0.240349 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0383690 0.4662002 0.4181090 160 basis functions, 234 primitive gaussians, 160 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 545.0514526358 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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) 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) SCF Done: E(RPBE+HF-PBE) = -493.793285499 A.U. after 11 cycles Convg = 0.8888D-08 -V/T = 2.0085 S**2 = 0.0000 NROrb= 160 NOA= 40 NOB= 40 NVA= 120 NVB= 120 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 242.8698 Anisotropy = 38.8398 XX= 262.3063 YX= -17.4618 ZX= -5.7147 XY= 5.3193 YY= 263.0464 ZY= -0.0067 XZ= -11.7656 YZ= -17.7191 ZZ= 203.2567 Eigenvalues: 200.4954 259.3510 268.7629 2 C Isotropic = 154.1972 Anisotropy = 20.0859 XX= 155.5313 YX= 10.0080 ZX= 4.7186 XY= 9.9244 YY= 159.2792 ZY= -6.7815 XZ= 5.8212 YZ= -4.1497 ZZ= 147.7811 Eigenvalues: 139.9604 155.0434 167.5878 3 C Isotropic = 47.9573 Anisotropy = 87.3156 XX= 74.1549 YX= -39.7119 ZX= -1.4588 XY= -16.8272 YY= -33.3884 ZY= -19.6394 XZ= 4.7862 YZ= -14.3545 ZZ= 103.1055 Eigenvalues: -42.1551 79.8593 106.1677 4 O Isotropic = -52.0386 Anisotropy = 544.7135 XX= -258.2813 YX= -42.3541 ZX= 62.3727 XY= -43.9049 YY= -187.7754 ZY= -75.1182 XZ= 85.0244 YZ= -65.5171 ZZ= 289.9409 Eigenvalues: -281.4342 -185.7854 311.1038 5 C Isotropic = 171.3798 Anisotropy = 38.6255 XX= 194.2783 YX= 8.5226 ZX= 6.0566 XY= 10.2676 YY= 165.1657 ZY= -12.4573 XZ= 4.6605 YZ= -11.4032 ZZ= 154.6953 Eigenvalues: 144.9891 172.0201 197.1301 6 C Isotropic = 180.5941 Anisotropy = 27.9286 XX= 198.5313 YX= 5.2519 ZX= -0.0617 XY= 4.1504 YY= 166.7350 ZY= -4.4962 XZ= 1.0414 YZ= -4.7836 ZZ= 176.5161 Eigenvalues: 164.2782 178.2909 199.2132 7 C Isotropic = 174.6202 Anisotropy = 35.1359 XX= 197.0261 YX= 6.5878 ZX= 2.5084 XY= 5.2475 YY= 163.6436 ZY= -9.4651 XZ= 0.6019 YZ= -9.1480 ZZ= 163.1908 Eigenvalues: 153.4685 172.3479 198.0441 8 C Isotropic = 164.0618 Anisotropy = 37.7116 XX= 185.7349 YX= -0.6583 ZX= 14.4458 XY= 3.2001 YY= 154.9468 ZY= -7.4028 XZ= 8.3330 YZ= -7.2639 ZZ= 151.5039 Eigenvalues: 143.3483 159.6343 189.2029 9 N Isotropic = 244.4123 Anisotropy = 32.9080 XX= 263.5365 YX= 3.0906 ZX= -9.5341 XY= -1.1323 YY= 216.2207 ZY= -5.6641 XZ= -1.9674 YZ= -5.2745 ZZ= 253.4797 Eigenvalues: 215.4339 251.4520 266.3509 10 O Isotropic = 165.1988 Anisotropy = 165.2990 XX= 98.7785 YX= 169.5911 ZX= 37.6667 XY= 54.1933 YY= 203.4174 ZY= -5.4831 XZ= 21.7074 YZ= -13.7688 ZZ= 193.4004 Eigenvalues: 22.2370 197.9612 275.3981 11 H Isotropic = 30.7278 Anisotropy = 16.3390 XX= 41.4239 YX= -1.6067 ZX= 1.3994 XY= -0.1286 YY= 29.0715 ZY= 0.1142 XZ= 2.0100 YZ= 1.5282 ZZ= 21.6881 Eigenvalues: 21.4372 29.1258 41.6205 12 H Isotropic = 32.1718 Anisotropy = 14.5992 XX= 30.4065 YX= 0.6595 ZX= -2.0202 XY= -0.4753 YY= 40.1050 ZY= 5.9189 XZ= -0.9463 YZ= 4.7367 ZZ= 26.0038 Eigenvalues: 23.9000 30.7107 41.9046 13 H Isotropic = 28.7189 Anisotropy = 5.9568 XX= 28.0478 YX= 2.4435 ZX= -0.1960 XY= 2.1399 YY= 25.6745 ZY= -1.3312 XZ= -1.0477 YZ= -0.0687 ZZ= 32.4345 Eigenvalues: 24.2710 29.1957 32.6901 14 H Isotropic = 30.5887 Anisotropy = 6.6970 XX= 32.6813 YX= 0.2615 ZX= 0.4302 XY= 0.0145 YY= 34.7836 ZY= -0.8889 XZ= 0.5602 YZ= -2.5072 ZZ= 24.3010 Eigenvalues: 24.0028 32.7099 35.0533 15 H Isotropic = 29.9840 Anisotropy = 5.4639 XX= 30.5564 YX= -0.0260 ZX= 0.2248 XY= -0.0281 YY= 25.8263 ZY= 0.3256 XZ= 0.3647 YZ= 0.6303 ZZ= 33.5693 Eigenvalues: 25.7965 30.5289 33.6266 16 H Isotropic = 30.9318 Anisotropy = 6.8185 XX= 31.8740 YX= 1.1288 ZX= -0.2949 XY= 0.9576 YY= 25.7017 ZY= 1.0102 XZ= -0.5278 YZ= 2.0545 ZZ= 35.2197 Eigenvalues: 25.2793 32.0386 35.4774 17 H Isotropic = 30.0094 Anisotropy = 7.9932 XX= 32.7935 YX= -1.6040 ZX= -0.4224 XY= -1.6821 YY= 34.1328 ZY= -1.0842 XZ= -0.3060 YZ= -2.0402 ZZ= 23.1019 Eigenvalues: 22.8495 31.8405 35.3382 18 H Isotropic = 30.7629 Anisotropy = 6.1920 XX= 31.9879 YX= 1.1413 ZX= 0.7140 XY= 0.7197 YY= 25.8328 ZY= 1.0203 XZ= 0.5448 YZ= 1.7447 ZZ= 34.4679 Eigenvalues: 25.5114 31.8863 34.8909 19 H Isotropic = 30.3086 Anisotropy = 6.9624 XX= 31.1996 YX= -1.0402 ZX= 0.1806 XY= -1.1963 YY= 34.4771 ZY= -0.4728 XZ= 0.6831 YZ= -1.5918 ZZ= 25.2490 Eigenvalues: 25.1191 30.8564 34.9502 20 H Isotropic = 29.3315 Anisotropy = 7.1780 XX= 30.6078 YX= -0.9256 ZX= 1.1984 XY= -0.0897 YY= 33.4211 ZY= -1.8306 XZ= 1.4466 YZ= -2.6886 ZZ= 23.9657 Eigenvalues: 23.2632 30.6146 34.1168 21 H Isotropic = 29.4327 Anisotropy = 6.5637 XX= 30.3990 YX= 0.8171 ZX= 0.3165 XY= -0.3320 YY= 24.1977 ZY= 0.5568 XZ= -0.9235 YZ= 1.2390 ZZ= 33.7014 Eigenvalues: 24.1020 30.3876 33.8085 22 H Isotropic = 32.0584 Anisotropy = 16.9021 XX= 40.3014 YX= 4.5803 ZX= -5.3620 XY= 4.1810 YY= 25.6820 ZY= -2.8203 XZ= -3.2942 YZ= -2.3596 ZZ= 30.1918 Eigenvalues: 24.0904 28.7584 43.3265 23 H Isotropic = 32.5592 Anisotropy = 12.7651 XX= 32.2297 YX= 0.9541 ZX= 3.1834 XY= 1.2501 YY= 26.0129 ZY= 3.1412 XZ= 1.7183 YZ= 3.7956 ZZ= 39.4351 Eigenvalues: 25.1331 31.4753 41.0693 24 H Isotropic = 26.6669 Anisotropy = 13.4020 XX= 21.3002 YX= -1.9197 ZX= 0.2213 XY= -5.1256 YY= 34.4652 ZY= 1.9066 XZ= -0.3318 YZ= 1.5609 ZZ= 24.2352 Eigenvalues: 20.3799 24.0192 35.6015 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17080 -19.11607 -14.28795 -14.28253 -10.31318 Alpha occ. eigenvalues -- -10.21990 -10.18947 -10.17121 -10.16428 -10.16220 Alpha occ. eigenvalues -- -1.15385 -1.06080 -0.91656 -0.89943 -0.81402 Alpha occ. eigenvalues -- -0.75808 -0.70265 -0.63952 -0.60003 -0.59184 Alpha occ. eigenvalues -- -0.53433 -0.49889 -0.49526 -0.48466 -0.47230 Alpha occ. eigenvalues -- -0.45311 -0.44292 -0.43698 -0.42388 -0.40168 Alpha occ. eigenvalues -- -0.39276 -0.37692 -0.35279 -0.34078 -0.33521 Alpha occ. eigenvalues -- -0.32471 -0.32244 -0.28618 -0.22903 -0.22213 Alpha virt. eigenvalues -- 0.01924 0.10820 0.12617 0.13161 0.14431 Alpha virt. eigenvalues -- 0.15473 0.16962 0.17935 0.19283 0.20239 Alpha virt. eigenvalues -- 0.20591 0.22160 0.22694 0.23181 0.24255 Alpha virt. eigenvalues -- 0.25344 0.25728 0.27250 0.28321 0.29999 Alpha virt. eigenvalues -- 0.33964 0.34797 0.37222 0.44673 0.68646 Alpha virt. eigenvalues -- 0.69565 0.70199 0.72017 0.72256 0.73640 Alpha virt. eigenvalues -- 0.77546 0.79600 0.79874 0.81030 0.81908 Alpha virt. eigenvalues -- 0.83130 0.88186 0.90711 0.92716 0.94823 Alpha virt. eigenvalues -- 0.96996 0.97853 0.99905 1.01542 1.02072 Alpha virt. eigenvalues -- 1.03449 1.07136 1.09142 1.10868 1.12022 Alpha virt. eigenvalues -- 1.13114 1.13728 1.14731 1.16578 1.18369 Alpha virt. eigenvalues -- 1.24714 1.27035 1.29075 1.30388 1.34529 Alpha virt. eigenvalues -- 1.37755 1.40643 1.45456 1.48594 1.55094 Alpha virt. eigenvalues -- 1.59820 1.62955 1.66513 1.70393 1.77307 Alpha virt. eigenvalues -- 1.88495 1.96010 1.98517 1.99399 2.00097 Alpha virt. eigenvalues -- 2.02558 2.03267 2.04050 2.05415 2.08433 Alpha virt. eigenvalues -- 2.08962 2.11757 2.17861 2.19861 2.23143 Alpha virt. eigenvalues -- 2.25191 2.26251 2.28332 2.29755 2.32739 Alpha virt. eigenvalues -- 2.34262 2.36679 2.40335 2.42082 2.45329 Alpha virt. eigenvalues -- 2.47995 2.49487 2.52048 2.55157 2.56415 Alpha virt. eigenvalues -- 2.59753 2.60778 2.63120 2.63859 2.65127 Alpha virt. eigenvalues -- 2.67570 2.69146 2.71828 2.76754 2.79279 Alpha virt. eigenvalues -- 2.84372 2.87445 2.89466 2.90451 2.95700 Alpha virt. eigenvalues -- 2.96156 3.03669 3.08880 3.17244 3.43673 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.494694 2 C -0.170313 3 C 0.692105 4 O -0.498644 5 C -0.241076 6 C -0.323401 7 C -0.295973 8 C -0.143936 9 N -0.505237 10 O -0.466217 11 H 0.204602 12 H 0.190820 13 H 0.176039 14 H 0.162865 15 H 0.166102 16 H 0.140814 17 H 0.170724 18 H 0.144371 19 H 0.166157 20 H 0.116628 21 H 0.157401 22 H 0.184362 23 H 0.181486 24 H 0.285015 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.099272 2 C 0.005726 3 C 0.692105 4 O -0.498644 5 C 0.087891 6 C -0.011863 7 C 0.014555 8 C 0.130093 9 N -0.139389 10 O -0.181202 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2595.1857 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9341 Y= -1.8144 Z= 1.3976 Tot= 2.4735 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H14N2O2\MILO\21-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_lysine_3349\\0,1\N ,0,2.7860859999,-1.03789544,0.7792297642\C,0,1.3754259758,-1.110049953 5,0.3996589837\C,0,1.3017590515,-1.9122008165,-0.8964112477\O,0,2.1552 692667,-2.6866593937,-1.2726421711\C,0,0.7812481146,0.3141597089,0.317 7283487\C,0,-0.7441523412,0.4104596155,0.4491118987\C,0,-1.241565027,1 .8614527523,0.4516474639\C,0,-2.7618884333,1.9769506475,0.5799769581\N ,0,-3.1709838865,3.3863302518,0.6268725878\O,0,0.1506190716,-1.7254582 969,-1.5841000229\H,0,3.2373391914,-1.9262201476,0.5710668322\H,0,2.86 56672902,-0.870874046,1.7792973994\H,0,0.7564732712,-1.6920180091,1.11 39601365\H,0,1.2427375325,0.8859207228,1.1338374813\H,0,1.1213880625,0 .7914761505,-0.6095102153\H,0,-1.0558056129,-0.0794762081,1.3845293403 \H,0,-1.2245470356,-0.1430436174,-0.3649733514\H,0,-0.9216720205,2.356 0775292,-0.4785262369\H,0,-0.7805320681,2.4244631104,1.2735011398\H,0, -3.2372824848,1.3979728432,-0.2344171912\H,0,-3.0815918113,1.508459707 2,1.5202316151\H,0,-4.1816046159,3.4481432559,0.7416505257\H,0,-2.9655 76938,3.8272903572,-0.2695192679\H,0,0.2072216975,-2.3149055315,-2.360 1815503\\Version=IA64L-G03RevC.02\State=1-A\HF=-493.7932855\RMSD=8.888 e-09\Dipole=-0.9004169,-0.355861,-0.0979613\PG=C01 [X(C6H14N2O2)]\\@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 1 minutes 7.4 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 03:11:24 2006.