Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-10947.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10948. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------- cadaverine_4816 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 3.3195 -1.8242 -0.1016 N -2.8264 2.5216 -0.1016 C -2.3433 1.1388 -0.0859 C 1.8547 -1.8297 -0.0859 C 1.3065 -0.3881 -0.0822 C -0.8014 1.1024 -0.0822 C -0.2402 -0.3398 -0.0803 H 3.6206 -2.7986 -0.044 H 3.6214 -1.3641 0.7598 H -3.8454 2.4807 -0.044 H -2.4932 2.9596 0.7598 H -2.7349 0.6286 -0.9682 H -2.7373 0.6444 0.8054 H 1.5043 -2.3689 -0.9682 H 1.52 -2.366 0.8054 H 1.682 0.1376 -0.9653 H 1.6836 0.1347 0.8017 H -0.4309 1.6317 -0.9653 H -0.4342 1.6322 0.8017 H -0.612 -0.8655 0.8038 H -0.6132 -0.8672 -0.963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4649 estimate D2E/DX2 ! ! R2 R(1,8) 1.0215 estimate D2E/DX2 ! ! R3 R(1,9) 1.0222 estimate D2E/DX2 ! ! R4 R(2,3) 1.4648 estimate D2E/DX2 ! ! R5 R(2,10) 1.0214 estimate D2E/DX2 ! ! R6 R(2,11) 1.0222 estimate D2E/DX2 ! ! R7 R(3,6) 1.5423 estimate D2E/DX2 ! ! R8 R(3,12) 1.0918 estimate D2E/DX2 ! ! R9 R(3,13) 1.0927 estimate D2E/DX2 ! ! R10 R(4,5) 1.5423 estimate D2E/DX2 ! ! R11 R(4,14) 1.0918 estimate D2E/DX2 ! ! R12 R(4,15) 1.0927 estimate D2E/DX2 ! ! R13 R(5,7) 1.5475 estimate D2E/DX2 ! ! R14 R(5,16) 1.0942 estimate D2E/DX2 ! ! R15 R(5,17) 1.094 estimate D2E/DX2 ! ! R16 R(6,7) 1.5475 estimate D2E/DX2 ! ! R17 R(6,18) 1.0942 estimate D2E/DX2 ! ! R18 R(6,19) 1.094 estimate D2E/DX2 ! ! R19 R(7,20) 1.0937 estimate D2E/DX2 ! ! R20 R(7,21) 1.0938 estimate D2E/DX2 ! ! A1 A(4,1,8) 106.8916 estimate D2E/DX2 ! ! A2 A(4,1,9) 106.7376 estimate D2E/DX2 ! ! A3 A(8,1,9) 107.145 estimate D2E/DX2 ! ! A4 A(3,2,10) 106.8941 estimate D2E/DX2 ! ! A5 A(3,2,11) 106.7357 estimate D2E/DX2 ! ! A6 A(10,2,11) 107.1469 estimate D2E/DX2 ! ! A7 A(2,3,6) 110.6102 estimate D2E/DX2 ! ! A8 A(2,3,12) 108.3106 estimate D2E/DX2 ! ! A9 A(2,3,13) 108.4774 estimate D2E/DX2 ! ! A10 A(6,3,12) 110.455 estimate D2E/DX2 ! ! A11 A(6,3,13) 110.3543 estimate D2E/DX2 ! ! A12 A(12,3,13) 108.5651 estimate D2E/DX2 ! ! A13 A(1,4,5) 110.6055 estimate D2E/DX2 ! ! A14 A(1,4,14) 108.3076 estimate D2E/DX2 ! ! A15 A(1,4,15) 108.4733 estimate D2E/DX2 ! ! A16 A(5,4,14) 110.4559 estimate D2E/DX2 ! ! A17 A(5,4,15) 110.3597 estimate D2E/DX2 ! ! A18 A(14,4,15) 108.5706 estimate D2E/DX2 ! ! A19 A(4,5,7) 112.6091 estimate D2E/DX2 ! ! A20 A(4,5,16) 108.9753 estimate D2E/DX2 ! ! A21 A(4,5,17) 109.032 estimate D2E/DX2 ! ! A22 A(7,5,16) 109.2085 estimate D2E/DX2 ! ! A23 A(7,5,17) 109.1854 estimate D2E/DX2 ! ! A24 A(16,5,17) 107.7102 estimate D2E/DX2 ! ! A25 A(3,6,7) 112.6148 estimate D2E/DX2 ! ! A26 A(3,6,18) 108.9748 estimate D2E/DX2 ! ! A27 A(3,6,19) 109.0303 estimate D2E/DX2 ! ! A28 A(7,6,18) 109.2082 estimate D2E/DX2 ! ! A29 A(7,6,19) 109.1842 estimate D2E/DX2 ! ! A30 A(18,6,19) 107.708 estimate D2E/DX2 ! ! A31 A(5,7,6) 113.0509 estimate D2E/DX2 ! ! A32 A(5,7,20) 109.0119 estimate D2E/DX2 ! ! A33 A(5,7,21) 108.9535 estimate D2E/DX2 ! ! A34 A(6,7,20) 109.005 estimate D2E/DX2 ! ! A35 A(6,7,21) 108.9467 estimate D2E/DX2 ! ! A36 A(20,7,21) 107.7369 estimate D2E/DX2 ! ! D1 D(8,1,4,5) 176.5186 estimate D2E/DX2 ! ! D2 D(8,1,4,14) -62.3048 estimate D2E/DX2 ! ! D3 D(8,1,4,15) 55.3544 estimate D2E/DX2 ! ! D4 D(9,1,4,5) 62.1231 estimate D2E/DX2 ! ! D5 D(9,1,4,14) -176.7003 estimate D2E/DX2 ! ! D6 D(9,1,4,15) -59.0411 estimate D2E/DX2 ! ! D7 D(10,2,3,6) -176.5184 estimate D2E/DX2 ! ! D8 D(10,2,3,12) 62.3013 estimate D2E/DX2 ! ! D9 D(10,2,3,13) -55.3553 estimate D2E/DX2 ! ! D10 D(11,2,3,6) -62.1204 estimate D2E/DX2 ! ! D11 D(11,2,3,12) 176.6992 estimate D2E/DX2 ! ! D12 D(11,2,3,13) 59.0427 estimate D2E/DX2 ! ! D13 D(2,3,6,7) -179.4145 estimate D2E/DX2 ! ! D14 D(2,3,6,18) -58.0746 estimate D2E/DX2 ! ! D15 D(2,3,6,19) 59.2373 estimate D2E/DX2 ! ! D16 D(12,3,6,7) -59.513 estimate D2E/DX2 ! ! D17 D(12,3,6,18) 61.8269 estimate D2E/DX2 ! ! D18 D(12,3,6,19) 179.1388 estimate D2E/DX2 ! ! D19 D(13,3,6,7) 60.5409 estimate D2E/DX2 ! ! D20 D(13,3,6,18) -178.1192 estimate D2E/DX2 ! ! D21 D(13,3,6,19) -60.8073 estimate D2E/DX2 ! ! D22 D(1,4,5,7) 179.4146 estimate D2E/DX2 ! ! D23 D(1,4,5,16) 58.0776 estimate D2E/DX2 ! ! D24 D(1,4,5,17) -59.2382 estimate D2E/DX2 ! ! D25 D(14,4,5,7) 59.5192 estimate D2E/DX2 ! ! D26 D(14,4,5,16) -61.8178 estimate D2E/DX2 ! ! D27 D(14,4,5,17) -179.1336 estimate D2E/DX2 ! ! D28 D(15,4,5,7) -60.5455 estimate D2E/DX2 ! ! D29 D(15,4,5,16) 178.1175 estimate D2E/DX2 ! ! D30 D(15,4,5,17) 60.8017 estimate D2E/DX2 ! ! D31 D(4,5,7,6) -179.774 estimate D2E/DX2 ! ! D32 D(4,5,7,20) 58.8303 estimate D2E/DX2 ! ! D33 D(4,5,7,21) -58.4938 estimate D2E/DX2 ! ! D34 D(16,5,7,6) -58.57 estimate D2E/DX2 ! ! D35 D(16,5,7,20) -179.9656 estimate D2E/DX2 ! ! D36 D(16,5,7,21) 62.7102 estimate D2E/DX2 ! ! D37 D(17,5,7,6) 58.9662 estimate D2E/DX2 ! ! D38 D(17,5,7,20) -62.4294 estimate D2E/DX2 ! ! D39 D(17,5,7,21) -179.7536 estimate D2E/DX2 ! ! D40 D(3,6,7,5) 179.774 estimate D2E/DX2 ! ! D41 D(3,6,7,20) -58.8264 estimate D2E/DX2 ! ! D42 D(3,6,7,21) 58.49 estimate D2E/DX2 ! ! D43 D(18,6,7,5) 58.5671 estimate D2E/DX2 ! ! D44 D(18,6,7,20) 179.9666 estimate D2E/DX2 ! ! D45 D(18,6,7,21) -62.7169 estimate D2E/DX2 ! ! D46 D(19,6,7,5) -58.9655 estimate D2E/DX2 ! ! D47 D(19,6,7,20) 62.4341 estimate D2E/DX2 ! ! D48 D(19,6,7,21) 179.7505 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 114 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 7.527155 0.000000 3 C 6.391159 1.464844 0.000000 4 C 1.464894 6.391147 5.141517 0.000000 5 C 2.472838 5.054463 3.956321 1.542319 0.000000 6 C 5.054422 2.472879 1.542334 3.956272 2.581634 7 C 3.856859 3.857006 2.570860 2.570689 1.547455 8 H 1.021486 8.358927 7.146536 2.014678 3.341710 9 H 1.022177 7.577255 6.523600 2.013261 2.649585 10 H 8.358904 1.021446 2.014635 7.146499 5.896910 11 H 7.577218 1.022192 2.013204 6.523560 5.133593 12 H 6.589612 2.083943 1.091837 5.280731 4.260468 13 H 6.603140 2.086736 1.092741 5.291696 4.266873 14 H 2.083901 6.589609 5.280761 1.091774 2.178919 15 H 2.086719 6.603217 5.291798 1.092729 2.178418 16 H 2.697414 5.172534 4.240140 2.161814 1.094178 17 H 2.707288 5.182021 4.244052 2.162401 1.093985 18 H 5.172497 2.697465 2.161844 4.240118 2.806780 19 H 5.181980 2.707324 2.162392 4.244013 2.809435 20 H 4.146751 4.146777 2.793955 2.793896 2.166460 21 H 4.138114 4.138143 2.790446 2.790384 2.165778 6 7 8 9 10 6 C 0.000000 7 C 1.547543 0.000000 8 H 5.896893 4.577422 0.000000 9 H 5.133590 4.082513 1.644350 0.000000 10 H 3.341722 4.577554 9.143969 8.436924 0.000000 11 H 2.649593 4.082624 8.436914 7.488839 1.644349 12 H 2.178969 2.819520 7.279576 6.881816 2.348964 13 H 2.178372 2.826415 7.280015 6.668524 2.306808 14 H 4.260419 2.819378 2.348939 2.911652 7.279564 15 H 4.266911 2.826350 2.306760 2.328468 7.280075 16 H 2.806774 2.169329 3.637064 2.998724 6.073801 17 H 2.809439 2.168889 3.615443 2.450148 6.065374 18 H 1.094209 2.169425 6.073797 5.326530 3.637087 19 H 1.093985 2.168950 6.065361 5.042565 3.615446 20 H 2.166448 1.093722 4.729751 4.262888 4.729767 21 H 2.165768 1.093819 4.743409 4.598564 4.743428 11 12 13 14 15 11 H 0.000000 12 H 2.911694 0.000000 13 H 2.328479 1.773672 0.000000 14 H 6.881780 5.191900 5.496981 0.000000 15 H 6.668573 5.497041 5.214126 1.773672 0.000000 16 H 5.326533 4.444108 4.787738 2.512793 3.070771 17 H 5.042566 4.785355 4.450187 3.071271 2.506049 18 H 2.998728 2.512894 3.070769 4.444076 4.787796 19 H 2.450148 3.071316 2.505999 4.785303 4.450226 20 H 4.262891 3.143091 2.607048 3.143075 2.607092 21 H 4.598569 2.595969 3.150234 2.595946 3.150267 16 17 18 19 20 16 H 0.000000 17 H 1.767003 0.000000 18 H 2.587795 3.135986 0.000000 19 H 3.135988 2.593758 1.767003 0.000000 20 H 3.065675 2.504034 3.065701 2.504021 0.000000 21 H 2.505508 3.064843 2.505542 3.064834 1.766801 21 21 H 0.000000 Framework group C1[X(C5H14N2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.763562 -0.364198 -0.088450 2 7 0 3.763593 -0.364175 -0.088446 3 6 0 2.570782 0.478107 0.027876 4 6 0 -2.570735 0.478148 0.027880 5 6 0 -1.290822 -0.376783 -0.070414 6 6 0 1.290812 -0.376768 -0.070412 7 6 0 -0.000062 0.470533 0.032611 8 1 0 -4.571981 0.246349 0.042416 9 1 0 -3.744422 -1.012364 0.701715 10 1 0 4.571988 0.246337 0.042416 11 1 0 3.744417 -1.012366 0.701716 12 1 0 2.595956 1.220791 -0.772059 13 1 0 2.607038 0.999202 0.987682 14 1 0 -2.595944 1.220724 -0.772067 15 1 0 -2.607088 0.999218 0.987683 16 1 0 -1.293902 -0.913620 -1.023841 17 1 0 -1.296883 -1.121559 0.730882 18 1 0 1.293893 -0.913658 -1.023845 19 1 0 1.296876 -1.121544 0.730884 20 1 0 -0.000004 1.005130 0.986778 21 1 0 -0.000005 1.216546 -0.767329 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1401239 0.7128452 0.6932766 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.0560451027 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -308.446282776 A.U. after 12 cycles Convg = 0.3739D-08 -V/T = 2.0097 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30484 -14.30483 -10.19936 -10.19935 -10.17810 Alpha occ. eigenvalues -- -10.17564 -10.17563 -0.87617 -0.87490 -0.78150 Alpha occ. eigenvalues -- -0.71494 -0.63878 -0.58678 -0.57683 -0.48912 Alpha occ. eigenvalues -- -0.47769 -0.46622 -0.45177 -0.41976 -0.41829 Alpha occ. eigenvalues -- -0.39183 -0.37110 -0.36007 -0.34358 -0.32673 Alpha occ. eigenvalues -- -0.32561 -0.31280 -0.22756 -0.22707 Alpha virt. eigenvalues -- 0.08009 0.08362 0.09885 0.11969 0.13650 Alpha virt. eigenvalues -- 0.14301 0.14570 0.17214 0.17754 0.19091 Alpha virt. eigenvalues -- 0.19329 0.20225 0.20647 0.21284 0.21844 Alpha virt. eigenvalues -- 0.23384 0.23508 0.26510 0.30074 0.31120 Alpha virt. eigenvalues -- 0.49694 0.52869 0.53534 0.56398 0.57318 Alpha virt. eigenvalues -- 0.58067 0.64148 0.64723 0.65194 0.66001 Alpha virt. eigenvalues -- 0.71978 0.72162 0.73689 0.74065 0.76505 Alpha virt. eigenvalues -- 0.79822 0.80952 0.82593 0.84539 0.84814 Alpha virt. eigenvalues -- 0.87291 0.89951 0.90766 0.91628 0.92900 Alpha virt. eigenvalues -- 0.93781 0.94781 0.94905 0.96776 0.97091 Alpha virt. eigenvalues -- 0.97946 0.98601 0.99349 1.06216 1.08588 Alpha virt. eigenvalues -- 1.17745 1.25335 1.37170 1.37571 1.43394 Alpha virt. eigenvalues -- 1.44926 1.48501 1.49651 1.59015 1.62859 Alpha virt. eigenvalues -- 1.71099 1.74764 1.84128 1.87671 1.88574 Alpha virt. eigenvalues -- 1.93309 1.93581 1.95126 1.95163 1.97887 Alpha virt. eigenvalues -- 1.99929 2.03766 2.04063 2.10023 2.12295 Alpha virt. eigenvalues -- 2.19534 2.22007 2.25321 2.25987 2.34432 Alpha virt. eigenvalues -- 2.34715 2.41586 2.41947 2.44386 2.46267 Alpha virt. eigenvalues -- 2.50845 2.58521 2.62648 2.63845 2.73875 Alpha virt. eigenvalues -- 2.82286 2.84959 3.78400 3.79725 4.14655 Alpha virt. eigenvalues -- 4.26186 4.35460 4.44482 4.56085 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.709598 2 N -0.709581 3 C -0.138946 4 C -0.138948 5 C -0.251393 6 C -0.251405 7 C -0.260522 8 H 0.291206 9 H 0.287605 10 H 0.291224 11 H 0.287604 12 H 0.139311 13 H 0.111056 14 H 0.139331 15 H 0.111069 16 H 0.149666 17 H 0.121971 18 H 0.149652 19 H 0.121965 20 H 0.126543 21 H 0.132191 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.130786 2 N -0.130753 3 C 0.111421 4 C 0.111452 5 C 0.020243 6 C 0.020212 7 C -0.001789 8 H 0.000000 9 H 0.000000 10 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1643.6544 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.3223 Z= 2.5664 Tot= 2.8870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.011743575 RMS 0.003621600 Step number 1 out of a maximum of 114 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 0.00833 Eigenvalues --- 0.00834 0.03435 0.03473 0.03473 0.04354 Eigenvalues --- 0.04354 0.04763 0.04770 0.04770 0.05016 Eigenvalues --- 0.05016 0.05354 0.05354 0.08218 0.08219 Eigenvalues --- 0.08289 0.09177 0.09178 0.12134 0.12135 Eigenvalues --- 0.12186 0.12612 0.12613 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21952 0.21952 0.21964 Eigenvalues --- 0.21969 0.21969 0.27861 0.27869 0.28313 Eigenvalues --- 0.28315 0.34331 0.34334 0.34356 0.34356 Eigenvalues --- 0.34375 0.34386 0.34498 0.34499 0.34601 Eigenvalues --- 0.34608 0.36358 0.36364 0.43990 0.43993 Eigenvalues --- 0.44102 0.441081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=3.462D-01 exceeds max=3.000D-01 adjusted using Lamda=-7.662D-03. Angle between NR and scaled steps= 8.72 degrees. Angle between quadratic step and forces= 37.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04931423 RMS(Int)= 0.00168913 Iteration 2 RMS(Cart)= 0.00187107 RMS(Int)= 0.00049562 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00049561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76825 0.01173 0.00000 0.03159 0.03159 2.79984 R2 1.93033 -0.00163 0.00000 -0.00363 -0.00363 1.92670 R3 1.93163 -0.00177 0.00000 -0.00394 -0.00394 1.92769 R4 2.76815 0.01174 0.00000 0.03163 0.03163 2.79978 R5 1.93025 -0.00160 0.00000 -0.00356 -0.00356 1.92669 R6 1.93166 -0.00178 0.00000 -0.00397 -0.00397 1.92769 R7 2.91459 -0.00735 0.00000 -0.02528 -0.02528 2.88931 R8 2.06327 0.00310 0.00000 0.00875 0.00875 2.07203 R9 2.06498 0.00797 0.00000 0.02259 0.02259 2.08758 R10 2.91456 -0.00734 0.00000 -0.02524 -0.02524 2.88932 R11 2.06315 0.00313 0.00000 0.00886 0.00886 2.07201 R12 2.06496 0.00797 0.00000 0.02260 0.02260 2.08756 R13 2.92427 -0.00538 0.00000 -0.01879 -0.01879 2.90547 R14 2.06770 0.00171 0.00000 0.00486 0.00486 2.07256 R15 2.06733 0.00367 0.00000 0.01045 0.01045 2.07778 R16 2.92443 -0.00542 0.00000 -0.01893 -0.01893 2.90550 R17 2.06776 0.00169 0.00000 0.00480 0.00480 2.07256 R18 2.06733 0.00367 0.00000 0.01046 0.01046 2.07779 R19 2.06684 0.00353 0.00000 0.01005 0.01005 2.07688 R20 2.06702 0.00308 0.00000 0.00876 0.00876 2.07577 A1 1.86561 0.00807 0.00000 0.05008 0.04943 1.91504 A2 1.86292 0.00659 0.00000 0.04125 0.04059 1.90352 A3 1.87003 -0.00544 0.00000 -0.02766 -0.02908 1.84096 A4 1.86565 0.00806 0.00000 0.05005 0.04940 1.91506 A5 1.86289 0.00660 0.00000 0.04132 0.04066 1.90355 A6 1.87007 -0.00544 0.00000 -0.02768 -0.02909 1.84097 A7 1.93051 -0.00201 0.00000 -0.00092 -0.00143 1.92908 A8 1.89038 -0.00056 0.00000 -0.01339 -0.01357 1.87681 A9 1.89329 0.00919 0.00000 0.10269 0.10281 1.99610 A10 1.92780 -0.00024 0.00000 -0.03024 -0.03097 1.89684 A11 1.92605 -0.00457 0.00000 -0.02723 -0.02892 1.89713 A12 1.89482 -0.00157 0.00000 -0.02885 -0.03018 1.86464 A13 1.93043 -0.00200 0.00000 -0.00083 -0.00135 1.92909 A14 1.89032 -0.00056 0.00000 -0.01336 -0.01354 1.87679 A15 1.89322 0.00920 0.00000 0.10274 0.10286 1.99608 A16 1.92782 -0.00024 0.00000 -0.03025 -0.03098 1.89683 A17 1.92614 -0.00458 0.00000 -0.02731 -0.02900 1.89714 A18 1.89491 -0.00157 0.00000 -0.02890 -0.03024 1.86468 A19 1.96540 0.00091 0.00000 0.00718 0.00716 1.97256 A20 1.90198 -0.00136 0.00000 -0.00958 -0.00969 1.89229 A21 1.90297 -0.00013 0.00000 -0.00231 -0.00235 1.90062 A22 1.90605 0.00133 0.00000 0.01566 0.01568 1.92173 A23 1.90565 -0.00020 0.00000 0.00151 0.00153 1.90717 A24 1.87990 -0.00062 0.00000 -0.01349 -0.01355 1.86635 A25 1.96550 0.00089 0.00000 0.00708 0.00706 1.97256 A26 1.90197 -0.00136 0.00000 -0.00955 -0.00966 1.89231 A27 1.90294 -0.00012 0.00000 -0.00227 -0.00231 1.90062 A28 1.90604 0.00133 0.00000 0.01566 0.01568 1.92172 A29 1.90562 -0.00020 0.00000 0.00153 0.00154 1.90717 A30 1.87986 -0.00062 0.00000 -0.01346 -0.01352 1.86634 A31 1.97311 -0.00122 0.00000 -0.00181 -0.00183 1.97128 A32 1.90262 0.00071 0.00000 0.00698 0.00696 1.90958 A33 1.90160 0.00051 0.00000 0.00217 0.00218 1.90377 A34 1.90250 0.00072 0.00000 0.00706 0.00704 1.90953 A35 1.90148 0.00051 0.00000 0.00225 0.00225 1.90373 A36 1.88036 -0.00126 0.00000 -0.01760 -0.01758 1.86278 D1 3.08083 0.00078 0.00000 0.04183 0.04284 3.12367 D2 -1.08742 -0.00110 0.00000 -0.00451 -0.00410 -1.09152 D3 0.96612 0.00177 0.00000 0.01015 0.00990 0.97602 D4 1.08425 0.00014 0.00000 0.03069 0.03091 1.11516 D5 -3.08400 -0.00174 0.00000 -0.01565 -0.01603 -3.10003 D6 -1.03046 0.00113 0.00000 -0.00099 -0.00202 -1.03248 D7 -3.08083 -0.00079 0.00000 -0.04184 -0.04285 -3.12368 D8 1.08736 0.00110 0.00000 0.00455 0.00414 1.09150 D9 -0.96613 -0.00177 0.00000 -0.01014 -0.00990 -0.97603 D10 -1.08421 -0.00014 0.00000 -0.03070 -0.03092 -1.11513 D11 3.08398 0.00174 0.00000 0.01569 0.01607 3.10005 D12 1.03049 -0.00113 0.00000 0.00100 0.00203 1.03252 D13 -3.13137 0.00276 0.00000 0.04455 0.04425 -3.08712 D14 -1.01359 0.00409 0.00000 0.06237 0.06201 -0.95159 D15 1.03389 0.00251 0.00000 0.03955 0.03925 1.07314 D16 -1.03870 0.00061 0.00000 0.00764 0.00733 -1.03137 D17 1.07908 0.00194 0.00000 0.02546 0.02509 1.10417 D18 3.12656 0.00036 0.00000 0.00264 0.00234 3.12890 D19 1.05664 -0.00445 0.00000 -0.06539 -0.06472 0.99192 D20 -3.10877 -0.00313 0.00000 -0.04757 -0.04696 3.12745 D21 -1.06129 -0.00471 0.00000 -0.07040 -0.06972 -1.13100 D22 3.13138 -0.00276 0.00000 -0.04455 -0.04424 3.08714 D23 1.01365 -0.00409 0.00000 -0.06241 -0.06204 0.95160 D24 -1.03390 -0.00251 0.00000 -0.03951 -0.03922 -1.07312 D25 1.03881 -0.00062 0.00000 -0.00772 -0.00741 1.03140 D26 -1.07892 -0.00195 0.00000 -0.02559 -0.02521 -1.10413 D27 -3.12647 -0.00036 0.00000 -0.00269 -0.00238 -3.12886 D28 -1.05672 0.00446 0.00000 0.06546 0.06479 -0.99193 D29 3.10874 0.00313 0.00000 0.04760 0.04699 -3.12746 D30 1.06119 0.00471 0.00000 0.07049 0.06981 1.13100 D31 -3.13765 0.00027 0.00000 -0.00007 -0.00010 -3.13775 D32 1.02678 -0.00034 0.00000 -0.01280 -0.01284 1.01395 D33 -1.02091 0.00048 0.00000 0.00312 0.00310 -1.01781 D34 -1.02224 0.00007 0.00000 0.00344 0.00348 -1.01876 D35 -3.14099 -0.00054 0.00000 -0.00929 -0.00926 3.13294 D36 1.09450 0.00028 0.00000 0.00664 0.00668 1.10118 D37 1.02915 -0.00003 0.00000 -0.00294 -0.00295 1.02621 D38 -1.08960 -0.00064 0.00000 -0.01567 -0.01569 -1.10529 D39 -3.13729 0.00018 0.00000 0.00025 0.00025 -3.13704 D40 3.13765 -0.00027 0.00000 0.00007 0.00010 3.13774 D41 -1.02672 0.00034 0.00000 0.01276 0.01279 -1.01392 D42 1.02084 -0.00048 0.00000 -0.00308 -0.00306 1.01779 D43 1.02219 -0.00007 0.00000 -0.00342 -0.00346 1.01873 D44 3.14101 0.00054 0.00000 0.00927 0.00924 -3.13293 D45 -1.09462 -0.00027 0.00000 -0.00657 -0.00661 -1.10123 D46 -1.02914 0.00003 0.00000 0.00293 0.00293 -1.02621 D47 1.08968 0.00063 0.00000 0.01562 0.01563 1.10531 D48 3.13724 -0.00018 0.00000 -0.00022 -0.00022 3.13702 Item Value Threshold Converged? Maximum Force 0.011744 0.002500 NO RMS Force 0.003622 0.001667 NO Maximum Displacement 0.157174 0.010000 NO RMS Displacement 0.049427 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 7.508872 0.000000 3 C 6.371906 1.481581 0.000000 4 C 1.481609 6.371883 5.114738 0.000000 5 C 2.474198 5.036856 3.930516 1.528960 0.000000 6 C 5.036884 2.474169 1.528955 3.930525 2.563431 7 C 3.856160 3.856144 2.557387 2.557378 1.537510 8 H 1.019564 8.371672 7.161376 2.062592 3.361216 9 H 1.020090 7.624665 6.566113 2.054999 2.700340 10 H 8.371677 1.019560 2.062574 7.161358 5.904977 11 H 7.624674 1.020090 2.054995 6.566108 5.175247 12 H 6.537370 2.091916 1.096469 5.228011 4.208292 13 H 6.549652 2.183124 1.104698 5.214799 4.202214 14 H 2.091921 6.537357 5.228028 1.096463 2.147989 15 H 2.183129 6.549643 5.214814 1.104690 2.154295 16 H 2.658656 5.153333 4.227896 2.144833 1.096749 17 H 2.722403 5.171376 4.219431 2.153044 1.099516 18 H 5.153344 2.658650 2.144848 4.227892 2.802843 19 H 5.171395 2.722394 2.153044 4.219435 2.794378 20 H 4.168745 4.168682 2.786739 2.786779 2.166792 21 H 4.131930 4.131865 2.783055 2.783092 2.162079 6 7 8 9 10 6 C 0.000000 7 C 1.537526 0.000000 8 H 5.905002 4.608051 0.000000 9 H 5.175264 4.139860 1.623342 0.000000 10 H 3.361193 4.608042 9.195179 8.517765 0.000000 11 H 2.700319 4.139863 8.517772 7.603672 1.623351 12 H 2.147989 2.780054 7.260377 6.890845 2.395222 13 H 2.154289 2.765706 7.263048 6.687004 2.461010 14 H 4.208311 2.780061 2.395227 2.939121 7.260371 15 H 4.202234 2.765710 2.461001 2.470381 7.263047 16 H 2.802857 2.173981 3.605198 2.992484 6.071445 17 H 2.794380 2.165376 3.646407 2.518228 6.080246 18 H 1.096752 2.173990 6.071457 5.356252 3.605193 19 H 1.099518 2.165384 6.080260 5.090907 3.646401 20 H 2.166772 1.099039 4.791619 4.350938 4.791563 21 H 2.162063 1.098453 4.766280 4.645286 4.766218 11 12 13 14 15 11 H 0.000000 12 H 2.939131 0.000000 13 H 2.470415 1.767556 0.000000 14 H 6.890848 5.108756 5.391456 0.000000 15 H 6.687019 5.391448 5.078238 1.767567 0.000000 16 H 5.356245 4.405293 4.744101 2.479378 3.053926 17 H 5.090900 4.740810 4.397523 3.053310 2.502842 18 H 2.992460 2.479413 3.053940 4.405297 4.744107 19 H 2.518223 3.053316 2.502840 4.740822 4.397535 20 H 4.350907 3.111546 2.539119 3.111605 2.539180 21 H 4.645244 2.554465 3.086001 2.554524 3.086046 16 17 18 19 20 16 H 0.000000 17 H 1.764728 0.000000 18 H 2.595391 3.129874 0.000000 19 H 3.129891 2.574524 1.764727 0.000000 20 H 3.076966 2.513795 3.076952 2.513773 0.000000 21 H 2.517915 3.068387 2.517905 3.068374 1.763379 21 21 H 0.000000 Framework group C1[X(C5H14N2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.754444 -0.382443 -0.116032 2 7 0 3.754428 -0.382434 -0.116033 3 6 0 2.557372 0.477820 0.032636 4 6 0 -2.557366 0.477829 0.032630 5 6 0 -1.281710 -0.362448 -0.033346 6 6 0 1.281721 -0.362456 -0.033342 7 6 0 -0.000001 0.483713 0.038567 8 1 0 -4.597595 0.187349 -0.053233 9 1 0 -3.801839 -1.026730 0.673418 10 1 0 4.597583 0.187347 -0.053247 11 1 0 3.801833 -1.026762 0.673383 12 1 0 2.554374 1.187053 -0.803560 13 1 0 2.539114 1.077056 0.960504 14 1 0 -2.554382 1.187034 -0.803582 15 1 0 -2.539124 1.077057 0.960495 16 1 0 -1.297699 -0.944323 -0.962875 17 1 0 -1.287261 -1.083984 0.796288 18 1 0 1.297693 -0.944346 -0.962866 19 1 0 1.287263 -1.083988 0.796297 20 1 0 0.000025 1.068257 0.969264 21 1 0 0.000025 1.206368 -0.788699 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9877875 0.7168927 0.6965784 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.1241365627 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -308.450066438 A.U. after 11 cycles Convg = 0.4207D-08 -V/T = 2.0100 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007723380 RMS 0.001200054 Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.05D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00833 Eigenvalues --- 0.00834 0.03404 0.03406 0.03406 0.04247 Eigenvalues --- 0.04387 0.04565 0.04576 0.04691 0.04737 Eigenvalues --- 0.04737 0.05543 0.05560 0.08311 0.08317 Eigenvalues --- 0.08332 0.09016 0.09611 0.12160 0.12203 Eigenvalues --- 0.12205 0.12600 0.12644 0.15996 0.16000 Eigenvalues --- 0.16000 0.16208 0.21837 0.21896 0.21925 Eigenvalues --- 0.21929 0.21929 0.27387 0.27865 0.28314 Eigenvalues --- 0.28426 0.33671 0.34332 0.34336 0.34356 Eigenvalues --- 0.34368 0.34382 0.34423 0.34498 0.34592 Eigenvalues --- 0.34606 0.36361 0.41339 0.43991 0.44016 Eigenvalues --- 0.44091 0.441061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.852 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.88791 0.11209 Cosine: 0.852 > 0.500 Length: 1.174 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.01755608 RMS(Int)= 0.00011146 Iteration 2 RMS(Cart)= 0.00017559 RMS(Int)= 0.00005167 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79984 -0.00772 -0.00354 -0.01405 -0.01759 2.78225 R2 1.92670 -0.00018 0.00041 -0.00091 -0.00050 1.92620 R3 1.92769 0.00013 0.00044 -0.00035 0.00010 1.92779 R4 2.79978 -0.00771 -0.00354 -0.01401 -0.01755 2.78223 R5 1.92669 -0.00017 0.00040 -0.00089 -0.00049 1.92620 R6 1.92769 0.00012 0.00045 -0.00035 0.00009 1.92778 R7 2.88931 0.00103 0.00283 -0.00065 0.00219 2.89149 R8 2.07203 0.00074 -0.00098 0.00323 0.00225 2.07428 R9 2.08758 0.00070 -0.00253 0.00524 0.00271 2.09028 R10 2.88932 0.00103 0.00283 -0.00065 0.00218 2.89150 R11 2.07201 0.00074 -0.00099 0.00326 0.00226 2.07428 R12 2.08756 0.00070 -0.00253 0.00525 0.00272 2.09028 R13 2.90547 -0.00151 0.00211 -0.00770 -0.00560 2.89988 R14 2.07256 0.00026 -0.00054 0.00140 0.00086 2.07341 R15 2.07778 0.00082 -0.00117 0.00371 0.00254 2.08033 R16 2.90550 -0.00152 0.00212 -0.00774 -0.00562 2.89989 R17 2.07256 0.00025 -0.00054 0.00139 0.00085 2.07341 R18 2.07779 0.00082 -0.00117 0.00371 0.00254 2.08033 R19 2.07688 0.00057 -0.00113 0.00300 0.00187 2.07875 R20 2.07577 0.00074 -0.00098 0.00326 0.00228 2.07805 A1 1.91504 -0.00089 -0.00554 0.00271 -0.00276 1.91228 A2 1.90352 -0.00055 -0.00455 0.00326 -0.00122 1.90230 A3 1.84096 0.00064 0.00326 -0.00105 0.00236 1.84332 A4 1.91506 -0.00089 -0.00554 0.00271 -0.00276 1.91230 A5 1.90355 -0.00055 -0.00456 0.00325 -0.00123 1.90231 A6 1.84097 0.00064 0.00326 -0.00106 0.00235 1.84332 A7 1.92908 -0.00026 0.00016 -0.00075 -0.00052 1.92857 A8 1.87681 -0.00037 0.00152 -0.00600 -0.00448 1.87233 A9 1.99610 -0.00105 -0.01152 0.00465 -0.00690 1.98920 A10 1.89684 0.00098 0.00347 0.00563 0.00918 1.90601 A11 1.89713 0.00113 0.00324 0.00438 0.00781 1.90494 A12 1.86464 -0.00037 0.00338 -0.00810 -0.00465 1.86000 A13 1.92909 -0.00026 0.00015 -0.00074 -0.00052 1.92856 A14 1.87679 -0.00037 0.00152 -0.00599 -0.00446 1.87232 A15 1.99608 -0.00104 -0.01153 0.00467 -0.00688 1.98920 A16 1.89683 0.00098 0.00347 0.00563 0.00918 1.90601 A17 1.89714 0.00113 0.00325 0.00437 0.00781 1.90494 A18 1.86468 -0.00037 0.00339 -0.00813 -0.00467 1.86001 A19 1.97256 0.00011 -0.00080 0.00349 0.00268 1.97524 A20 1.89229 0.00009 0.00109 0.00064 0.00173 1.89402 A21 1.90062 0.00039 0.00026 0.00382 0.00409 1.90471 A22 1.92173 0.00006 -0.00176 0.00316 0.00139 1.92312 A23 1.90717 -0.00025 -0.00017 -0.00154 -0.00173 1.90545 A24 1.86635 -0.00043 0.00152 -0.01034 -0.00881 1.85753 A25 1.97256 0.00011 -0.00079 0.00348 0.00268 1.97524 A26 1.89231 0.00009 0.00108 0.00062 0.00171 1.89403 A27 1.90062 0.00039 0.00026 0.00383 0.00409 1.90471 A28 1.92172 0.00006 -0.00176 0.00317 0.00140 1.92312 A29 1.90717 -0.00025 -0.00017 -0.00153 -0.00172 1.90545 A30 1.86634 -0.00043 0.00152 -0.01033 -0.00880 1.85753 A31 1.97128 0.00036 0.00020 0.00309 0.00329 1.97457 A32 1.90958 -0.00004 -0.00078 0.00134 0.00056 1.91014 A33 1.90377 0.00002 -0.00024 0.00203 0.00177 1.90555 A34 1.90953 -0.00004 -0.00079 0.00139 0.00060 1.91013 A35 1.90373 0.00003 -0.00025 0.00207 0.00181 1.90554 A36 1.86278 -0.00037 0.00197 -0.01074 -0.00876 1.85402 D1 3.12367 -0.00000 -0.00480 0.01786 0.01295 3.13661 D2 -1.09152 0.00082 0.00046 0.02066 0.02106 -1.07047 D3 0.97602 -0.00053 -0.00111 0.00919 0.00812 0.98414 D4 1.11516 0.00003 -0.00346 0.01581 0.01232 1.12748 D5 -3.10003 0.00086 0.00180 0.01861 0.02043 -3.07960 D6 -1.03248 -0.00049 0.00023 0.00714 0.00750 -1.02499 D7 -3.12368 0.00000 0.00480 -0.01784 -0.01293 -3.13661 D8 1.09150 -0.00082 -0.00046 -0.02063 -0.02103 1.07047 D9 -0.97603 0.00053 0.00111 -0.00917 -0.00811 -0.98414 D10 -1.11513 -0.00003 0.00347 -0.01581 -0.01232 -1.12745 D11 3.10005 -0.00086 -0.00180 -0.01860 -0.02042 3.07963 D12 1.03252 0.00049 -0.00023 -0.00714 -0.00750 1.02502 D13 -3.08712 -0.00032 -0.00496 -0.00897 -0.01389 -3.10101 D14 -0.95159 -0.00011 -0.00695 -0.00218 -0.00909 -0.96068 D15 1.07314 -0.00036 -0.00440 -0.01203 -0.01641 1.05673 D16 -1.03137 -0.00033 -0.00082 -0.01330 -0.01410 -1.04547 D17 1.10417 -0.00011 -0.00281 -0.00652 -0.00930 1.09487 D18 3.12890 -0.00036 -0.00026 -0.01637 -0.01662 3.11228 D19 0.99192 0.00038 0.00725 -0.01750 -0.01031 0.98161 D20 3.12745 0.00059 0.00526 -0.01072 -0.00551 3.12194 D21 -1.13100 0.00034 0.00781 -0.02057 -0.01282 -1.14383 D22 3.08714 0.00032 0.00496 0.00894 0.01386 3.10100 D23 0.95160 0.00011 0.00695 0.00215 0.00906 0.96066 D24 -1.07312 0.00036 0.00440 0.01201 0.01637 -1.05674 D25 1.03140 0.00033 0.00083 0.01326 0.01406 1.04546 D26 -1.10413 0.00011 0.00283 0.00647 0.00926 -1.09488 D27 -3.12886 0.00036 0.00027 0.01632 0.01657 -3.11228 D28 -0.99193 -0.00038 -0.00726 0.01749 0.01029 -0.98163 D29 -3.12746 -0.00059 -0.00527 0.01070 0.00549 -3.12197 D30 1.13100 -0.00034 -0.00783 0.02056 0.01280 1.14381 D31 -3.13775 -0.00001 0.00001 -0.01218 -0.01217 3.13327 D32 1.01395 -0.00018 0.00144 -0.01703 -0.01559 0.99835 D33 -1.01781 0.00027 -0.00035 -0.00605 -0.00640 -1.02421 D34 -1.01876 0.00022 -0.00039 -0.00668 -0.00707 -1.02583 D35 3.13294 0.00006 0.00104 -0.01153 -0.01050 3.12244 D36 1.10118 0.00051 -0.00075 -0.00055 -0.00130 1.09988 D37 1.02621 -0.00041 0.00033 -0.01829 -0.01796 1.00824 D38 -1.10529 -0.00058 0.00176 -0.02315 -0.02139 -1.12667 D39 -3.13704 -0.00012 -0.00003 -0.01217 -0.01219 3.13395 D40 3.13774 0.00001 -0.00001 0.01218 0.01217 -3.13327 D41 -1.01392 0.00018 -0.00143 0.01701 0.01558 -0.99835 D42 1.01779 -0.00027 0.00034 0.00608 0.00642 1.02421 D43 1.01873 -0.00022 0.00039 0.00670 0.00710 1.02583 D44 -3.13293 -0.00006 -0.00104 0.01153 0.01050 -3.12243 D45 -1.10123 -0.00051 0.00074 0.00060 0.00134 -1.09988 D46 -1.02621 0.00041 -0.00033 0.01830 0.01797 -1.00824 D47 1.10531 0.00057 -0.00175 0.02313 0.02137 1.12668 D48 3.13702 0.00012 0.00002 0.01220 0.01221 -3.13395 Item Value Threshold Converged? Maximum Force 0.007723 0.002500 NO RMS Force 0.001200 0.001667 YES Maximum Displacement 0.055546 0.010000 NO RMS Displacement 0.017523 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 7.494457 0.000000 3 C 6.364814 1.472291 0.000000 4 C 1.472302 6.364812 5.116207 0.000000 5 C 2.467122 5.028118 3.930038 1.530114 0.000000 6 C 5.028123 2.467117 1.530112 3.930044 2.561269 7 C 3.847076 3.847071 2.558131 2.558133 1.534548 8 H 1.019299 8.356077 7.153249 2.052262 3.354048 9 H 1.020141 7.602875 6.552570 2.045975 2.697189 10 H 8.356084 1.019299 2.052266 7.153254 5.895533 11 H 7.602871 1.020139 2.045977 6.552567 5.164669 12 H 6.554953 2.081442 1.097660 5.251631 4.225498 13 H 6.538137 2.171300 1.106131 5.214123 4.203893 14 H 2.081446 6.554954 5.251633 1.097660 2.156655 15 H 2.171301 6.538149 5.214143 1.106128 2.162157 16 H 2.659359 5.157038 4.235460 2.147460 1.097202 17 H 2.713709 5.148054 4.209786 2.158072 1.100861 18 H 5.157033 2.659370 2.147462 4.235462 2.806397 19 H 5.148057 2.713705 2.158073 4.209790 2.784330 20 H 4.152659 4.152637 2.781724 2.781737 2.165338 21 H 4.131657 4.131647 2.788963 2.788972 2.161683 6 7 8 9 10 6 C 0.000000 7 C 1.534553 0.000000 8 H 5.895532 4.598650 0.000000 9 H 5.164678 4.128615 1.624628 0.000000 10 H 3.354050 4.598653 9.178132 8.494389 0.000000 11 H 2.697182 4.128612 8.494381 7.573997 1.624632 12 H 2.156652 2.797022 7.276524 6.901483 2.373456 13 H 2.162153 2.770824 7.250356 6.667497 2.447608 14 H 4.225505 2.797025 2.373445 2.930087 7.276532 15 H 4.203915 2.770844 2.447596 2.453390 7.250377 16 H 2.806398 2.172722 3.601863 3.002279 6.073075 17 H 2.784332 2.162502 3.642923 2.512378 6.058770 18 H 1.097202 2.172724 6.073066 5.361316 3.601878 19 H 1.100862 2.162506 6.058770 5.064924 3.642924 20 H 2.165337 1.100029 4.775477 4.330551 4.775462 21 H 2.161682 1.099658 4.763212 4.642738 4.763211 11 12 13 14 15 11 H 0.000000 12 H 2.930089 0.000000 13 H 2.453414 1.766607 0.000000 14 H 6.901482 5.155144 5.411289 0.000000 15 H 6.667510 5.411311 5.074787 1.766613 0.000000 16 H 5.361310 4.428765 4.753058 2.486968 3.061370 17 H 5.064916 4.748415 4.394516 3.063168 2.520429 18 H 3.002278 2.486966 3.061371 4.428768 4.753073 19 H 2.512370 3.063168 2.520435 4.748420 4.394533 20 H 4.330537 3.119665 2.537412 3.119677 2.537447 21 H 4.642730 2.577646 3.092589 2.577657 3.092618 16 17 18 19 20 16 H 0.000000 17 H 1.760391 0.000000 18 H 2.604965 3.122686 0.000000 19 H 3.122684 2.553657 1.760391 0.000000 20 H 3.076993 2.519564 3.076991 2.519563 0.000000 21 H 2.518290 3.068473 2.518287 3.068473 1.759372 21 21 H 0.000000 Framework group C1[X(C5H14N2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.747229 -0.381351 -0.098256 2 7 0 3.747228 -0.381343 -0.098247 3 6 0 2.558103 0.476165 0.037050 4 6 0 -2.558103 0.476170 0.037058 5 6 0 -1.280633 -0.361380 -0.051416 6 6 0 1.280636 -0.361386 -0.051423 7 6 0 0.000001 0.480564 0.025702 8 1 0 -4.589064 0.189590 -0.032599 9 1 0 -3.787002 -1.021433 0.695093 10 1 0 4.589068 0.189589 -0.032587 11 1 0 3.786996 -1.021446 0.695083 12 1 0 2.577571 1.193867 -0.793240 13 1 0 2.537385 1.072079 0.968706 14 1 0 -2.577573 1.193874 -0.793231 15 1 0 -2.537402 1.072070 0.968720 16 1 0 -1.302485 -0.932439 -0.988041 17 1 0 -1.276828 -1.100864 0.764086 18 1 0 1.302480 -0.932443 -0.988049 19 1 0 1.276829 -1.100872 0.764079 20 1 0 0.000009 1.062421 0.959246 21 1 0 0.000004 1.214068 -0.793578 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0283891 0.7186361 0.6982867 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.4894075172 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -308.450358424 A.U. after 10 cycles Convg = 0.3429D-08 -V/T = 2.0099 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001602455 RMS 0.000272600 Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00229 0.00230 0.00230 0.00233 0.00774 Eigenvalues --- 0.00834 0.03366 0.03371 0.03372 0.04207 Eigenvalues --- 0.04235 0.04491 0.04582 0.04678 0.04720 Eigenvalues --- 0.04722 0.05462 0.05519 0.08361 0.08362 Eigenvalues --- 0.08386 0.09056 0.10166 0.12238 0.12240 Eigenvalues --- 0.12241 0.12633 0.12652 0.15968 0.16000 Eigenvalues --- 0.16000 0.16232 0.21725 0.21884 0.21906 Eigenvalues --- 0.21912 0.22112 0.27022 0.27865 0.28314 Eigenvalues --- 0.28592 0.33155 0.34332 0.34337 0.34356 Eigenvalues --- 0.34367 0.34382 0.34421 0.34498 0.34587 Eigenvalues --- 0.34605 0.36361 0.36991 0.43989 0.43992 Eigenvalues --- 0.44096 0.441061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.22373 -0.21355 -0.01018 Cosine: 0.985 > 0.500 Length: 1.027 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00522057 RMS(Int)= 0.00003707 Iteration 2 RMS(Cart)= 0.00004360 RMS(Int)= 0.00000836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78225 -0.00160 -0.00361 -0.00325 -0.00686 2.77539 R2 1.92620 0.00001 -0.00015 0.00007 -0.00008 1.92612 R3 1.92779 0.00008 -0.00002 0.00019 0.00017 1.92796 R4 2.78223 -0.00160 -0.00361 -0.00324 -0.00684 2.77539 R5 1.92620 0.00001 -0.00015 0.00007 -0.00008 1.92612 R6 1.92778 0.00008 -0.00002 0.00019 0.00017 1.92795 R7 2.89149 -0.00017 0.00023 -0.00113 -0.00089 2.89060 R8 2.07428 0.00016 0.00059 0.00037 0.00097 2.07524 R9 2.09028 0.00015 0.00084 0.00036 0.00119 2.09148 R10 2.89150 -0.00017 0.00023 -0.00113 -0.00090 2.89060 R11 2.07428 0.00016 0.00060 0.00037 0.00097 2.07524 R12 2.09028 0.00015 0.00084 0.00036 0.00120 2.09148 R13 2.89988 -0.00021 -0.00144 -0.00040 -0.00184 2.89803 R14 2.07341 0.00007 0.00024 0.00017 0.00041 2.07383 R15 2.08033 0.00013 0.00068 0.00022 0.00090 2.08122 R16 2.89989 -0.00021 -0.00145 -0.00041 -0.00186 2.89803 R17 2.07341 0.00007 0.00024 0.00017 0.00041 2.07382 R18 2.08033 0.00013 0.00067 0.00022 0.00089 2.08122 R19 2.07875 0.00013 0.00052 0.00032 0.00084 2.07960 R20 2.07805 0.00017 0.00060 0.00040 0.00100 2.07905 A1 1.91228 0.00010 -0.00011 0.00254 0.00241 1.91469 A2 1.90230 0.00035 0.00014 0.00423 0.00436 1.90665 A3 1.84332 -0.00003 0.00023 0.00188 0.00209 1.84540 A4 1.91230 0.00010 -0.00011 0.00252 0.00239 1.91469 A5 1.90231 0.00035 0.00014 0.00422 0.00434 1.90665 A6 1.84332 -0.00003 0.00023 0.00188 0.00208 1.84540 A7 1.92857 0.00031 -0.00013 0.00237 0.00223 1.93079 A8 1.87233 0.00024 -0.00114 0.00568 0.00453 1.87686 A9 1.98920 -0.00026 -0.00050 -0.00191 -0.00240 1.98680 A10 1.90601 -0.00019 0.00174 -0.00136 0.00036 1.90637 A11 1.90494 -0.00005 0.00145 -0.00272 -0.00129 1.90365 A12 1.86000 -0.00006 -0.00135 -0.00209 -0.00345 1.85654 A13 1.92856 0.00031 -0.00013 0.00237 0.00223 1.93079 A14 1.87232 0.00024 -0.00114 0.00568 0.00454 1.87686 A15 1.98920 -0.00026 -0.00049 -0.00191 -0.00240 1.98680 A16 1.90601 -0.00019 0.00174 -0.00136 0.00036 1.90637 A17 1.90494 -0.00005 0.00145 -0.00273 -0.00129 1.90365 A18 1.86001 -0.00006 -0.00135 -0.00210 -0.00347 1.85654 A19 1.97524 0.00042 0.00067 0.00270 0.00337 1.97861 A20 1.89402 -0.00018 0.00029 -0.00141 -0.00113 1.89289 A21 1.90471 -0.00021 0.00089 -0.00230 -0.00141 1.90330 A22 1.92312 -0.00003 0.00047 0.00094 0.00141 1.92453 A23 1.90545 -0.00001 -0.00037 0.00109 0.00072 1.90617 A24 1.85753 -0.00001 -0.00211 -0.00131 -0.00342 1.85412 A25 1.97524 0.00042 0.00067 0.00270 0.00337 1.97861 A26 1.89403 -0.00018 0.00029 -0.00141 -0.00114 1.89289 A27 1.90471 -0.00021 0.00089 -0.00230 -0.00142 1.90330 A28 1.92312 -0.00003 0.00047 0.00094 0.00141 1.92453 A29 1.90545 -0.00001 -0.00037 0.00110 0.00072 1.90617 A30 1.85753 -0.00001 -0.00211 -0.00131 -0.00342 1.85412 A31 1.97457 0.00030 0.00072 0.00210 0.00281 1.97739 A32 1.91014 -0.00008 0.00020 -0.00031 -0.00012 1.91002 A33 1.90555 -0.00006 0.00042 0.00019 0.00060 1.90614 A34 1.91013 -0.00008 0.00021 -0.00031 -0.00011 1.91002 A35 1.90554 -0.00006 0.00043 0.00019 0.00061 1.90615 A36 1.85402 -0.00006 -0.00214 -0.00212 -0.00426 1.84976 D1 3.13661 0.00016 0.00333 0.01229 0.01563 -3.13094 D2 -1.07047 0.00025 0.00467 0.01539 0.02008 -1.05039 D3 0.98414 0.00018 0.00192 0.01546 0.01738 1.00153 D4 1.12748 -0.00006 0.00307 0.00631 0.00937 1.13686 D5 -3.07960 0.00003 0.00441 0.00941 0.01382 -3.06578 D6 -1.02499 -0.00004 0.00166 0.00948 0.01112 -1.01386 D7 -3.13661 -0.00016 -0.00333 -0.01228 -0.01562 3.13096 D8 1.07047 -0.00025 -0.00466 -0.01538 -0.02006 1.05041 D9 -0.98414 -0.00018 -0.00191 -0.01545 -0.01737 -1.00151 D10 -1.12745 0.00006 -0.00307 -0.00632 -0.00939 -1.13683 D11 3.07963 -0.00003 -0.00441 -0.00942 -0.01382 3.06581 D12 1.02502 0.00004 -0.00166 -0.00949 -0.01113 1.01389 D13 -3.10101 -0.00017 -0.00266 -0.00421 -0.00687 -3.10788 D14 -0.96068 -0.00006 -0.00140 -0.00222 -0.00362 -0.96430 D15 1.05673 -0.00028 -0.00327 -0.00578 -0.00905 1.04768 D16 -1.04547 0.00018 -0.00308 0.00329 0.00021 -1.04526 D17 1.09487 0.00030 -0.00183 0.00529 0.00345 1.09832 D18 3.11228 0.00007 -0.00369 0.00173 -0.00197 3.11031 D19 0.98161 -0.00002 -0.00297 -0.00148 -0.00444 0.97717 D20 3.12194 0.00009 -0.00171 0.00051 -0.00119 3.12075 D21 -1.14383 -0.00013 -0.00358 -0.00305 -0.00662 -1.15045 D22 3.10100 0.00017 0.00265 0.00424 0.00689 3.10789 D23 0.96066 0.00006 0.00140 0.00224 0.00364 0.96430 D24 -1.05674 0.00028 0.00326 0.00580 0.00907 -1.04768 D25 1.04546 -0.00018 0.00307 -0.00328 -0.00020 1.04526 D26 -1.09488 -0.00030 0.00181 -0.00527 -0.00345 -1.09832 D27 -3.11228 -0.00007 0.00368 -0.00171 0.00198 -3.11031 D28 -0.98163 0.00002 0.00296 0.00151 0.00447 -0.97717 D29 -3.12197 -0.00009 0.00171 -0.00048 0.00122 -3.12075 D30 1.14381 0.00013 0.00358 0.00308 0.00664 1.15045 D31 3.13327 -0.00002 -0.00272 0.00473 0.00201 3.13528 D32 0.99835 -0.00007 -0.00362 0.00391 0.00029 0.99865 D33 -1.02421 0.00007 -0.00140 0.00652 0.00513 -1.01908 D34 -1.02583 0.00002 -0.00155 0.00547 0.00393 -1.02190 D35 3.12244 -0.00003 -0.00244 0.00465 0.00221 3.12465 D36 1.09988 0.00011 -0.00022 0.00727 0.00705 1.10692 D37 1.00824 -0.00002 -0.00405 0.00507 0.00102 1.00927 D38 -1.12667 -0.00007 -0.00494 0.00425 -0.00069 -1.12737 D39 3.13395 0.00008 -0.00272 0.00686 0.00414 3.13809 D40 -3.13327 0.00002 0.00272 -0.00474 -0.00201 -3.13528 D41 -0.99835 0.00007 0.00362 -0.00392 -0.00031 -0.99865 D42 1.02421 -0.00007 0.00141 -0.00653 -0.00513 1.01908 D43 1.02583 -0.00002 0.00155 -0.00548 -0.00393 1.02190 D44 -3.12243 0.00003 0.00244 -0.00466 -0.00222 -3.12466 D45 -1.09988 -0.00011 0.00023 -0.00727 -0.00704 -1.10692 D46 -1.00824 0.00002 0.00405 -0.00508 -0.00103 -1.00927 D47 1.12668 0.00007 0.00494 -0.00426 0.00068 1.12736 D48 -3.13395 -0.00008 0.00273 -0.00687 -0.00414 -3.13809 Item Value Threshold Converged? Maximum Force 0.001602 0.002500 YES RMS Force 0.000273 0.001667 YES Maximum Displacement 0.018356 0.010000 NO RMS Displacement 0.005220 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 7.492534 0.000000 3 C 6.365127 1.468671 0.000000 4 C 1.468672 6.365128 5.119476 0.000000 5 C 2.465679 5.027477 3.931404 1.529638 0.000000 6 C 5.027476 2.465680 1.529639 3.931405 2.562010 7 C 3.845702 3.845699 2.559754 2.559758 1.533572 8 H 1.019256 8.354992 7.154873 2.050680 3.353430 9 H 1.020231 7.607303 6.558680 2.045859 2.703874 10 H 8.354994 1.019256 2.050682 7.154875 5.895746 11 H 7.607294 1.020230 2.045858 6.558675 5.171408 12 H 6.556829 2.082043 1.098171 5.255424 4.227363 13 H 6.536589 2.166944 1.106763 5.216404 4.204227 14 H 2.082045 6.556832 5.255428 1.098172 2.156883 15 H 2.166944 6.536589 5.216404 1.106762 2.161255 16 H 2.659881 5.157919 4.236827 2.146365 1.097421 17 H 2.708234 5.148341 4.213253 2.156964 1.101336 18 H 5.157917 2.659881 2.146365 4.236827 2.807518 19 H 5.148339 2.708239 2.156965 4.213253 2.787159 20 H 4.150079 4.150081 2.784398 2.784397 2.164726 21 H 4.132353 4.132351 2.789860 2.789862 2.161660 6 7 8 9 10 6 C 0.000000 7 C 1.533571 0.000000 8 H 5.895744 4.598683 0.000000 9 H 5.171415 4.132037 1.625950 0.000000 10 H 3.353432 4.598681 9.178073 8.500502 0.000000 11 H 2.703865 4.132030 8.500495 7.584899 1.625950 12 H 2.156882 2.799987 7.277697 6.908771 2.368842 13 H 2.161256 2.770564 7.251968 6.670403 2.450318 14 H 4.227368 2.799994 2.368835 2.932139 7.277703 15 H 4.204227 2.770567 2.450322 2.448279 7.251968 16 H 2.807520 2.173048 3.598733 3.012901 6.072347 17 H 2.787158 2.162532 3.642612 2.515268 6.062360 18 H 1.097421 2.173046 6.072343 5.370984 3.598739 19 H 1.101335 2.162531 6.062359 5.072847 3.642613 20 H 2.164727 1.100475 4.777499 4.329814 4.777500 21 H 2.161661 1.100186 4.761638 4.647390 4.761641 11 12 13 14 15 11 H 0.000000 12 H 2.932138 0.000000 13 H 2.448288 1.765244 0.000000 14 H 6.908769 5.159419 5.413390 0.000000 15 H 6.670402 5.413386 5.075899 1.765243 0.000000 16 H 5.370975 4.431246 4.753621 2.487575 3.060501 17 H 5.072841 4.752249 4.398012 3.063117 2.520913 18 H 3.012886 2.487575 3.060502 4.431250 4.753620 19 H 2.515262 3.063116 2.520912 4.752253 4.398011 20 H 4.329817 3.123470 2.537987 3.123472 2.537985 21 H 4.647384 2.579823 3.088999 2.579828 3.088999 16 17 18 19 20 16 H 0.000000 17 H 1.758694 0.000000 18 H 2.606481 3.124435 0.000000 19 H 3.124439 2.558661 1.758694 0.000000 20 H 3.077522 2.519946 3.077522 2.519946 0.000000 21 H 2.522163 3.069333 2.522164 3.069334 1.757334 21 21 H 0.000000 Framework group C1[X(C5H14N2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.746267 -0.381098 -0.094904 2 7 0 3.746268 -0.381095 -0.094906 3 6 0 2.559738 0.474439 0.036257 4 6 0 -2.559738 0.474440 0.036256 5 6 0 -1.281005 -0.360036 -0.054752 6 6 0 1.281005 -0.360039 -0.054750 7 6 0 0.000002 0.479041 0.027803 8 1 0 -4.589036 0.189757 -0.042474 9 1 0 -3.792453 -1.016437 0.702016 10 1 0 4.589037 0.189757 -0.042460 11 1 0 3.792446 -1.016450 0.702001 12 1 0 2.579708 1.196917 -0.790548 13 1 0 2.537949 1.068919 0.969554 14 1 0 -2.579711 1.196918 -0.790550 15 1 0 -2.537950 1.068920 0.969552 16 1 0 -1.303241 -0.928546 -0.993175 17 1 0 -1.279331 -1.104898 0.756492 18 1 0 1.303240 -0.928549 -0.993171 19 1 0 1.279330 -1.104898 0.756496 20 1 0 -0.000001 1.056128 0.964829 21 1 0 0.000001 1.220742 -0.784779 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0615733 0.7184830 0.6982382 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.5661074145 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) SCF Done: E(RB+HF-LYP) = -308.450396154 A.U. after 8 cycles Convg = 0.4504D-08 -V/T = 2.0099 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000199189 RMS 0.000061947 Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 6.11D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00229 0.00230 0.00230 0.00233 0.00610 Eigenvalues --- 0.00834 0.03340 0.03346 0.03347 0.04198 Eigenvalues --- 0.04223 0.04533 0.04655 0.04711 0.04714 Eigenvalues --- 0.04902 0.05435 0.05508 0.08398 0.08401 Eigenvalues --- 0.08452 0.09077 0.10016 0.12266 0.12266 Eigenvalues --- 0.12322 0.12668 0.12942 0.16000 0.16000 Eigenvalues --- 0.16005 0.16063 0.21880 0.21898 0.21909 Eigenvalues --- 0.21937 0.22414 0.27358 0.27865 0.28314 Eigenvalues --- 0.28730 0.33655 0.34332 0.34347 0.34356 Eigenvalues --- 0.34368 0.34382 0.34414 0.34498 0.34605 Eigenvalues --- 0.34650 0.36361 0.36560 0.43991 0.44066 Eigenvalues --- 0.44105 0.445471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.08421 -0.05884 -0.01487 -0.01050 Cosine: 0.903 > 0.500 Length: 1.094 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00315848 RMS(Int)= 0.00001346 Iteration 2 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77539 -0.00000 -0.00069 -0.00053 -0.00122 2.77417 R2 1.92612 -0.00013 -0.00006 -0.00029 -0.00035 1.92576 R3 1.92796 -0.00020 -0.00002 -0.00044 -0.00047 1.92749 R4 2.77539 -0.00000 -0.00069 -0.00053 -0.00122 2.77417 R5 1.92612 -0.00013 -0.00006 -0.00030 -0.00035 1.92576 R6 1.92795 -0.00020 -0.00002 -0.00044 -0.00047 1.92749 R7 2.89060 0.00010 -0.00029 0.00062 0.00033 2.89093 R8 2.07524 -0.00011 0.00023 -0.00039 -0.00016 2.07508 R9 2.09148 0.00003 0.00041 -0.00009 0.00031 2.09179 R10 2.89060 0.00010 -0.00029 0.00062 0.00033 2.89093 R11 2.07524 -0.00011 0.00023 -0.00040 -0.00016 2.07508 R12 2.09148 0.00003 0.00041 -0.00009 0.00032 2.09179 R13 2.89803 -0.00005 -0.00049 -0.00006 -0.00056 2.89748 R14 2.07383 0.00002 0.00011 0.00004 0.00015 2.07397 R15 2.08122 -0.00008 0.00025 -0.00033 -0.00008 2.08114 R16 2.89803 -0.00005 -0.00050 -0.00006 -0.00055 2.89747 R17 2.07382 0.00002 0.00011 0.00004 0.00015 2.07397 R18 2.08122 -0.00008 0.00025 -0.00033 -0.00008 2.08114 R19 2.07960 -0.00005 0.00022 -0.00022 0.00001 2.07960 R20 2.07905 -0.00003 0.00023 -0.00015 0.00008 2.07913 A1 1.91469 0.00008 0.00065 0.00038 0.00102 1.91571 A2 1.90665 0.00000 0.00076 0.00001 0.00076 1.90742 A3 1.84540 0.00003 -0.00007 0.00127 0.00119 1.84659 A4 1.91469 0.00008 0.00065 0.00038 0.00102 1.91571 A5 1.90665 0.00000 0.00076 0.00001 0.00076 1.90741 A6 1.84540 0.00003 -0.00007 0.00127 0.00118 1.84659 A7 1.93079 0.00001 0.00016 0.00012 0.00028 1.93107 A8 1.87686 -0.00002 0.00013 -0.00034 -0.00021 1.87665 A9 1.98680 0.00013 0.00070 0.00073 0.00143 1.98823 A10 1.90637 -0.00004 -0.00006 -0.00055 -0.00062 1.90575 A11 1.90365 -0.00009 -0.00021 -0.00018 -0.00041 1.90324 A12 1.85654 0.00001 -0.00073 0.00016 -0.00058 1.85596 A13 1.93079 0.00001 0.00016 0.00012 0.00028 1.93107 A14 1.87686 -0.00003 0.00013 -0.00034 -0.00021 1.87665 A15 1.98680 0.00013 0.00070 0.00073 0.00144 1.98823 A16 1.90637 -0.00004 -0.00006 -0.00055 -0.00062 1.90575 A17 1.90365 -0.00009 -0.00022 -0.00018 -0.00041 1.90324 A18 1.85654 0.00001 -0.00073 0.00016 -0.00058 1.85596 A19 1.97861 -0.00008 0.00043 -0.00059 -0.00016 1.97845 A20 1.89289 0.00005 -0.00015 0.00046 0.00030 1.89318 A21 1.90330 -0.00002 -0.00004 -0.00042 -0.00046 1.90284 A22 1.92453 -0.00001 0.00032 -0.00028 0.00003 1.92456 A23 1.90617 0.00005 0.00003 0.00022 0.00026 1.90643 A24 1.85412 0.00001 -0.00065 0.00069 0.00004 1.85415 A25 1.97861 -0.00008 0.00043 -0.00058 -0.00016 1.97845 A26 1.89289 0.00005 -0.00015 0.00045 0.00030 1.89318 A27 1.90330 -0.00002 -0.00004 -0.00042 -0.00046 1.90284 A28 1.92453 -0.00001 0.00032 -0.00028 0.00004 1.92456 A29 1.90617 0.00005 0.00003 0.00022 0.00026 1.90643 A30 1.85412 0.00001 -0.00065 0.00069 0.00003 1.85415 A31 1.97739 -0.00006 0.00030 -0.00045 -0.00015 1.97724 A32 1.91002 0.00001 0.00008 -0.00012 -0.00005 1.90997 A33 1.90614 0.00001 0.00012 -0.00009 0.00003 1.90618 A34 1.91002 0.00001 0.00008 -0.00013 -0.00005 1.90997 A35 1.90615 0.00001 0.00012 -0.00009 0.00003 1.90618 A36 1.84976 0.00003 -0.00077 0.00098 0.00021 1.84997 D1 -3.13094 0.00011 0.00209 0.00784 0.00995 -3.12099 D2 -1.05039 0.00005 0.00218 0.00704 0.00923 -1.04117 D3 1.00153 0.00012 0.00177 0.00744 0.00921 1.01074 D4 1.13686 0.00003 0.00143 0.00610 0.00752 1.14438 D5 -3.06578 -0.00003 0.00151 0.00529 0.00680 -3.05898 D6 -1.01386 0.00004 0.00111 0.00569 0.00679 -1.00708 D7 3.13096 -0.00011 -0.00209 -0.00784 -0.00995 3.12101 D8 1.05041 -0.00005 -0.00218 -0.00704 -0.00922 1.04119 D9 -1.00151 -0.00012 -0.00177 -0.00744 -0.00921 -1.01072 D10 -1.13683 -0.00003 -0.00143 -0.00610 -0.00753 -1.14436 D11 3.06581 0.00003 -0.00151 -0.00530 -0.00681 3.05900 D12 1.01389 -0.00004 -0.00111 -0.00570 -0.00679 1.00710 D13 -3.10788 0.00006 -0.00047 0.00085 0.00038 -3.10750 D14 -0.96430 0.00003 0.00011 0.00043 0.00054 -0.96376 D15 1.04768 0.00007 -0.00077 0.00126 0.00049 1.04818 D16 -1.04526 0.00001 -0.00026 0.00017 -0.00009 -1.04535 D17 1.09832 -0.00001 0.00032 -0.00025 0.00006 1.09839 D18 3.11031 0.00002 -0.00056 0.00059 0.00002 3.11033 D19 0.97717 -0.00005 -0.00131 -0.00004 -0.00135 0.97582 D20 3.12075 -0.00008 -0.00073 -0.00047 -0.00119 3.11956 D21 -1.15045 -0.00004 -0.00161 0.00037 -0.00124 -1.15169 D22 3.10789 -0.00006 0.00047 -0.00086 -0.00039 3.10750 D23 0.96430 -0.00003 -0.00011 -0.00043 -0.00054 0.96376 D24 -1.04768 -0.00007 0.00077 -0.00127 -0.00050 -1.04818 D25 1.04526 -0.00001 0.00026 -0.00018 0.00009 1.04535 D26 -1.09832 0.00002 -0.00032 0.00025 -0.00006 -1.09839 D27 -3.11031 -0.00002 0.00056 -0.00059 -0.00002 -3.11033 D28 -0.97717 0.00005 0.00132 0.00004 0.00135 -0.97582 D29 -3.12075 0.00008 0.00074 0.00046 0.00119 -3.11956 D30 1.15045 0.00004 0.00162 -0.00038 0.00124 1.15169 D31 3.13528 -0.00002 -0.00014 0.00021 0.00006 3.13534 D32 0.99865 0.00001 -0.00051 0.00077 0.00027 0.99891 D33 -1.01908 -0.00004 0.00030 -0.00028 0.00002 -1.01906 D34 -1.02190 -0.00001 0.00019 0.00017 0.00036 -1.02154 D35 3.12465 0.00001 -0.00018 0.00074 0.00057 3.12522 D36 1.10692 -0.00003 0.00063 -0.00031 0.00032 1.10725 D37 1.00927 0.00003 -0.00040 0.00098 0.00058 1.00984 D38 -1.12737 0.00005 -0.00077 0.00155 0.00078 -1.12659 D39 3.13809 0.00001 0.00004 0.00049 0.00054 3.13863 D40 -3.13528 0.00002 0.00014 -0.00020 -0.00006 -3.13534 D41 -0.99865 -0.00001 0.00050 -0.00077 -0.00026 -0.99892 D42 1.01908 0.00004 -0.00030 0.00028 -0.00002 1.01906 D43 1.02190 0.00001 -0.00019 -0.00017 -0.00036 1.02154 D44 -3.12466 -0.00001 0.00018 -0.00074 -0.00056 -3.12522 D45 -1.10692 0.00003 -0.00063 0.00031 -0.00032 -1.10725 D46 -1.00927 -0.00003 0.00040 -0.00097 -0.00057 -1.00984 D47 1.12736 -0.00005 0.00076 -0.00154 -0.00078 1.12659 D48 -3.13809 -0.00001 -0.00004 -0.00049 -0.00053 -3.13863 Item Value Threshold Converged? Maximum Force 0.000199 0.002500 YES RMS Force 0.000062 0.001667 YES Maximum Displacement 0.017345 0.010000 NO RMS Displacement 0.003159 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 7.491633 0.000000 3 C 6.364340 1.468028 0.000000 4 C 1.468027 6.364341 5.119008 0.000000 5 C 2.465536 5.026717 3.930918 1.529813 0.000000 6 C 5.026716 2.465537 1.529813 3.930917 2.561392 7 C 3.845020 3.845020 2.559521 2.559522 1.533278 8 H 1.019070 8.354059 7.154239 2.050675 3.353513 9 H 1.019983 7.611269 6.561866 2.045634 2.707701 10 H 8.354059 1.019070 2.050675 7.154240 5.895110 11 H 7.611259 1.019983 2.045634 6.561858 5.175192 12 H 6.555229 2.081266 1.098085 5.254325 4.226271 13 H 6.534918 2.167489 1.106929 5.214926 4.203043 14 H 2.081266 6.555230 5.254326 1.098085 2.156515 15 H 2.167489 6.534918 5.214925 1.106929 2.161229 16 H 2.660018 5.157039 4.236300 2.146796 1.097499 17 H 2.708100 5.148293 4.213207 2.156747 1.101294 18 H 5.157038 2.660018 2.146796 4.236300 2.806809 19 H 5.148292 2.708100 2.156747 4.213207 2.787016 20 H 4.149363 4.149366 2.784146 2.784144 2.164436 21 H 4.131432 4.131434 2.789572 2.789571 2.161458 6 7 8 9 10 6 C 0.000000 7 C 1.533277 0.000000 8 H 5.895109 4.598282 0.000000 9 H 5.175202 4.134543 1.626333 0.000000 10 H 3.353514 4.598281 9.177145 8.505037 0.000000 11 H 2.707692 4.134536 8.505029 7.593934 1.626333 12 H 2.156515 2.799243 7.275138 6.910886 2.365376 13 H 2.161229 2.769460 7.251522 6.671959 2.454858 14 H 4.226271 2.799245 2.365368 2.931434 7.275142 15 H 4.203042 2.769460 2.454864 2.447210 7.251520 16 H 2.806809 2.172873 3.596679 3.018218 6.070178 17 H 2.787016 2.162433 3.644761 2.519757 6.063711 18 H 1.097499 2.172872 6.070175 5.375459 3.596683 19 H 1.101294 2.162432 6.063713 5.077608 3.644757 20 H 2.164437 1.100479 4.778885 4.330831 4.778885 21 H 2.161459 1.100230 4.759284 4.649170 4.759290 11 12 13 14 15 11 H 0.000000 12 H 2.931434 0.000000 13 H 2.447215 1.764927 0.000000 14 H 6.910880 5.157669 5.411217 0.000000 15 H 6.671953 5.411216 5.073280 1.764927 0.000000 16 H 5.375447 4.430100 4.752550 2.487480 3.060780 17 H 5.077598 4.751614 4.397434 3.062573 2.520889 18 H 3.018205 2.487479 3.060779 4.430101 4.752550 19 H 2.519747 3.062572 2.520888 4.751614 4.397433 20 H 4.330831 3.122990 2.536685 3.122988 2.536681 21 H 4.649166 2.578953 3.087585 2.578952 3.087582 16 17 18 19 20 16 H 0.000000 17 H 1.758747 0.000000 18 H 2.605486 3.124202 0.000000 19 H 3.124202 2.559003 1.758747 0.000000 20 H 3.077373 2.519538 3.077373 2.519539 0.000000 21 H 2.522140 3.069270 2.522140 3.069270 1.757512 21 21 H 0.000000 Framework group C1[X(C5H14N2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.745816 -0.380596 -0.094954 2 7 0 3.745817 -0.380595 -0.094955 3 6 0 2.559504 0.474079 0.036572 4 6 0 -2.559504 0.474078 0.036572 5 6 0 -1.280696 -0.360617 -0.054324 6 6 0 1.280696 -0.360617 -0.054324 7 6 0 0.000001 0.478401 0.028179 8 1 0 -4.588572 0.190749 -0.052164 9 1 0 -3.796972 -1.011363 0.704972 10 1 0 4.588573 0.190748 -0.052147 11 1 0 3.796963 -1.011374 0.704963 12 1 0 2.578834 1.196113 -0.790521 13 1 0 2.536640 1.069622 0.969362 14 1 0 -2.578835 1.196112 -0.790520 15 1 0 -2.536639 1.069622 0.969362 16 1 0 -1.302743 -0.929519 -0.992603 17 1 0 -1.279501 -1.105114 0.757201 18 1 0 1.302744 -0.929518 -0.992603 19 1 0 1.279502 -1.105113 0.757202 20 1 0 -0.000001 1.055361 0.965287 21 1 0 -0.000001 1.220072 -0.784490 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0703554 0.7185814 0.6983750 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.5954001050 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) SCF Done: E(RB+HF-LYP) = -308.450401772 A.U. after 8 cycles Convg = 0.2659D-08 -V/T = 2.0099 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000237014 RMS 0.000046354 Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 2.95D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00223 0.00230 0.00230 0.00233 0.00373 Eigenvalues --- 0.00834 0.03346 0.03348 0.03365 0.04219 Eigenvalues --- 0.04377 0.04518 0.04643 0.04707 0.04711 Eigenvalues --- 0.04907 0.05510 0.05519 0.08396 0.08399 Eigenvalues --- 0.08465 0.09078 0.09925 0.12265 0.12265 Eigenvalues --- 0.12398 0.12670 0.12892 0.16000 0.16000 Eigenvalues --- 0.16138 0.16257 0.21847 0.21879 0.21909 Eigenvalues --- 0.21918 0.22536 0.27865 0.28314 0.28421 Eigenvalues --- 0.28790 0.33987 0.34332 0.34341 0.34356 Eigenvalues --- 0.34380 0.34389 0.34432 0.34498 0.34605 Eigenvalues --- 0.34769 0.36361 0.40204 0.43991 0.44061 Eigenvalues --- 0.44096 0.441051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.60883 -0.58798 -0.07005 0.04364 0.00556 Cosine: 0.943 > 0.500 Length: 1.135 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00284397 RMS(Int)= 0.00000971 Iteration 2 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77417 0.00024 -0.00020 0.00036 0.00016 2.77433 R2 1.92576 -0.00004 -0.00017 -0.00006 -0.00023 1.92553 R3 1.92749 -0.00005 -0.00026 -0.00001 -0.00028 1.92721 R4 2.77417 0.00024 -0.00019 0.00036 0.00016 2.77433 R5 1.92576 -0.00004 -0.00017 -0.00006 -0.00023 1.92553 R6 1.92749 -0.00005 -0.00026 -0.00001 -0.00028 1.92721 R7 2.89093 0.00007 0.00022 0.00032 0.00054 2.89146 R8 2.07508 -0.00004 -0.00024 0.00011 -0.00013 2.07495 R9 2.09179 -0.00004 -0.00004 0.00001 -0.00004 2.09176 R10 2.89093 0.00007 0.00022 0.00032 0.00054 2.89146 R11 2.07508 -0.00004 -0.00024 0.00011 -0.00013 2.07495 R12 2.09179 -0.00004 -0.00004 0.00001 -0.00004 2.09176 R13 2.89748 0.00012 0.00000 0.00037 0.00037 2.89785 R14 2.07397 -0.00004 0.00003 -0.00014 -0.00011 2.07386 R15 2.08114 -0.00005 -0.00021 0.00002 -0.00019 2.08096 R16 2.89747 0.00012 0.00001 0.00037 0.00037 2.89784 R17 2.07397 -0.00004 0.00003 -0.00014 -0.00011 2.07386 R18 2.08114 -0.00005 -0.00021 0.00002 -0.00019 2.08096 R19 2.07960 -0.00004 -0.00013 -0.00000 -0.00013 2.07948 R20 2.07913 -0.00005 -0.00009 -0.00004 -0.00013 2.07900 A1 1.91571 0.00001 0.00053 -0.00011 0.00043 1.91614 A2 1.90742 0.00006 0.00039 0.00056 0.00095 1.90837 A3 1.84659 -0.00001 0.00081 -0.00027 0.00055 1.84714 A4 1.91571 0.00001 0.00053 -0.00011 0.00042 1.91614 A5 1.90741 0.00006 0.00039 0.00056 0.00095 1.90837 A6 1.84659 -0.00001 0.00081 -0.00027 0.00055 1.84713 A7 1.93107 0.00003 0.00025 -0.00005 0.00020 1.93127 A8 1.87665 -0.00000 0.00026 -0.00015 0.00011 1.87676 A9 1.98823 0.00002 0.00059 -0.00021 0.00038 1.98861 A10 1.90575 -0.00002 -0.00065 0.00047 -0.00017 1.90558 A11 1.90324 -0.00005 -0.00050 -0.00018 -0.00067 1.90257 A12 1.85596 0.00002 -0.00003 0.00016 0.00014 1.85611 A13 1.93107 0.00003 0.00025 -0.00005 0.00020 1.93127 A14 1.87665 -0.00000 0.00026 -0.00015 0.00011 1.87676 A15 1.98823 0.00002 0.00059 -0.00021 0.00038 1.98861 A16 1.90575 -0.00002 -0.00065 0.00047 -0.00017 1.90558 A17 1.90324 -0.00005 -0.00050 -0.00018 -0.00067 1.90257 A18 1.85596 0.00002 -0.00003 0.00017 0.00015 1.85611 A19 1.97845 -0.00005 -0.00020 -0.00027 -0.00047 1.97798 A20 1.89318 0.00000 0.00013 -0.00026 -0.00013 1.89306 A21 1.90284 0.00001 -0.00050 0.00054 0.00005 1.90288 A22 1.92456 0.00001 -0.00011 0.00010 -0.00001 1.92455 A23 1.90643 0.00001 0.00025 -0.00012 0.00013 1.90656 A24 1.85415 0.00001 0.00046 0.00003 0.00049 1.85465 A25 1.97845 -0.00005 -0.00020 -0.00028 -0.00047 1.97798 A26 1.89318 0.00000 0.00013 -0.00025 -0.00013 1.89306 A27 1.90284 0.00001 -0.00050 0.00054 0.00005 1.90288 A28 1.92456 0.00001 -0.00010 0.00010 -0.00001 1.92455 A29 1.90643 0.00001 0.00025 -0.00012 0.00013 1.90656 A30 1.85415 0.00001 0.00046 0.00003 0.00049 1.85465 A31 1.97724 -0.00001 -0.00018 -0.00000 -0.00019 1.97705 A32 1.90997 0.00000 -0.00010 0.00016 0.00006 1.91003 A33 1.90618 -0.00001 -0.00007 -0.00016 -0.00022 1.90595 A34 1.90997 0.00000 -0.00010 0.00016 0.00006 1.91003 A35 1.90618 -0.00001 -0.00007 -0.00016 -0.00023 1.90595 A36 1.84997 0.00002 0.00057 0.00000 0.00057 1.85054 D1 -3.12099 0.00003 0.00551 0.00272 0.00822 -3.11278 D2 -1.04117 0.00002 0.00502 0.00317 0.00819 -1.03298 D3 1.01074 0.00006 0.00551 0.00315 0.00867 1.01940 D4 1.14438 0.00001 0.00400 0.00278 0.00678 1.15116 D5 -3.05898 -0.00000 0.00351 0.00324 0.00675 -3.05223 D6 -1.00708 0.00004 0.00401 0.00322 0.00723 -0.99985 D7 3.12101 -0.00003 -0.00551 -0.00272 -0.00822 3.11279 D8 1.04119 -0.00002 -0.00502 -0.00318 -0.00820 1.03299 D9 -1.01072 -0.00006 -0.00552 -0.00316 -0.00867 -1.01939 D10 -1.14436 -0.00001 -0.00400 -0.00279 -0.00679 -1.15115 D11 3.05900 0.00000 -0.00352 -0.00324 -0.00676 3.05224 D12 1.00710 -0.00004 -0.00401 -0.00322 -0.00724 0.99986 D13 -3.10750 0.00000 0.00053 -0.00203 -0.00150 -3.10900 D14 -0.96376 -0.00001 0.00035 -0.00228 -0.00192 -0.96568 D15 1.04818 0.00001 0.00070 -0.00208 -0.00138 1.04680 D16 -1.04535 0.00000 0.00060 -0.00195 -0.00135 -1.04670 D17 1.09839 -0.00001 0.00043 -0.00220 -0.00177 1.09662 D18 3.11033 0.00001 0.00078 -0.00201 -0.00123 3.10910 D19 0.97582 -0.00001 -0.00005 -0.00159 -0.00164 0.97418 D20 3.11956 -0.00002 -0.00022 -0.00184 -0.00207 3.11749 D21 -1.15169 0.00000 0.00013 -0.00165 -0.00153 -1.15321 D22 3.10750 -0.00000 -0.00053 0.00203 0.00150 3.10900 D23 0.96376 0.00001 -0.00035 0.00228 0.00192 0.96569 D24 -1.04818 -0.00001 -0.00070 0.00209 0.00138 -1.04679 D25 1.04535 -0.00000 -0.00060 0.00195 0.00135 1.04670 D26 -1.09839 0.00001 -0.00043 0.00220 0.00177 -1.09662 D27 -3.11033 -0.00001 -0.00078 0.00201 0.00123 -3.10910 D28 -0.97582 0.00001 0.00005 0.00159 0.00164 -0.97417 D29 -3.11956 0.00002 0.00022 0.00184 0.00207 -3.11749 D30 1.15169 -0.00000 -0.00013 0.00165 0.00153 1.15321 D31 3.13534 0.00001 0.00068 -0.00019 0.00049 3.13583 D32 0.99891 0.00002 0.00101 -0.00051 0.00050 0.99941 D33 -1.01906 -0.00001 0.00042 -0.00051 -0.00009 -1.01915 D34 -1.02154 -0.00001 0.00063 -0.00064 -0.00001 -1.02155 D35 3.12522 -0.00001 0.00096 -0.00096 -0.00000 3.12522 D36 1.10725 -0.00003 0.00037 -0.00096 -0.00060 1.10665 D37 1.00984 0.00002 0.00127 -0.00062 0.00066 1.01050 D38 -1.12659 0.00002 0.00160 -0.00093 0.00067 -1.12592 D39 3.13863 -0.00000 0.00101 -0.00094 0.00007 3.13870 D40 -3.13534 -0.00001 -0.00068 0.00019 -0.00049 -3.13583 D41 -0.99892 -0.00001 -0.00100 0.00051 -0.00050 -0.99941 D42 1.01906 0.00001 -0.00042 0.00051 0.00009 1.01915 D43 1.02154 0.00001 -0.00063 0.00064 0.00001 1.02155 D44 -3.12522 0.00001 -0.00096 0.00096 0.00000 -3.12521 D45 -1.10725 0.00003 -0.00037 0.00096 0.00059 -1.10665 D46 -1.00984 -0.00002 -0.00127 0.00062 -0.00066 -1.01050 D47 1.12659 -0.00002 -0.00160 0.00093 -0.00066 1.12592 D48 -3.13863 0.00000 -0.00101 0.00094 -0.00008 -3.13870 Item Value Threshold Converged? Maximum Force 0.000237 0.002500 YES RMS Force 0.000046 0.001667 YES Maximum Displacement 0.012527 0.010000 NO RMS Displacement 0.002843 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 7.492824 0.000000 3 C 6.364846 1.468114 0.000000 4 C 1.468113 6.364846 5.119019 0.000000 5 C 2.466015 5.027380 3.931142 1.530097 0.000000 6 C 5.027380 2.466015 1.530097 3.931141 2.561561 7 C 3.845368 3.845369 2.559525 2.559524 1.533474 8 H 1.018948 8.354866 7.154460 2.050952 3.353947 9 H 1.019837 7.616541 6.565790 2.046261 2.712004 10 H 8.354866 1.018948 2.050952 7.154460 5.895569 11 H 7.616533 1.019837 2.046260 6.565784 5.179932 12 H 6.555761 2.081373 1.098018 5.254341 4.226426 13 H 6.533809 2.167810 1.106909 5.213491 4.202117 14 H 2.081372 6.555760 5.254342 1.098018 2.156587 15 H 2.167809 6.533807 5.213488 1.106909 2.160963 16 H 2.661258 5.158006 4.236383 2.146907 1.097440 17 H 2.707985 5.149209 4.213886 2.156955 1.101195 18 H 5.158007 2.661255 2.146906 4.236383 2.806882 19 H 5.149209 2.707986 2.156955 4.213885 2.787484 20 H 4.149209 4.149211 2.784237 2.784237 2.164602 21 H 4.131764 4.131765 2.789233 2.789232 2.161411 6 7 8 9 10 6 C 0.000000 7 C 1.533473 0.000000 8 H 5.895569 4.598481 0.000000 9 H 5.179940 4.137536 1.626457 0.000000 10 H 3.353947 4.598482 9.177519 8.510378 0.000000 11 H 2.711997 4.137532 8.510372 7.603484 1.626457 12 H 2.156587 2.799550 7.274468 6.914554 2.362805 13 H 2.160964 2.767981 7.251016 6.673438 2.458446 14 H 4.226426 2.799550 2.362800 2.931617 7.274470 15 H 4.202114 2.767978 2.458452 2.445893 7.251013 16 H 2.806882 2.172994 3.595664 3.024969 6.069684 17 H 2.787484 2.162627 3.646630 2.524192 6.065622 18 H 1.097440 2.172994 6.069684 5.381592 3.595665 19 H 1.101195 2.162627 6.065624 5.082915 3.646626 20 H 2.164602 1.100413 4.780181 4.331684 4.780180 21 H 2.161411 1.100160 4.757985 4.651631 4.757988 11 12 13 14 15 11 H 0.000000 12 H 2.931617 0.000000 13 H 2.445895 1.764953 0.000000 14 H 6.914548 5.157719 5.409855 0.000000 15 H 6.673432 5.409851 5.070351 1.764953 0.000000 16 H 5.381581 4.429718 4.751579 2.486730 3.060484 17 H 5.082907 4.752125 4.397272 3.062555 2.521153 18 H 3.024957 2.486731 3.060484 4.429717 4.751577 19 H 2.524184 3.062555 2.521152 4.752124 4.397271 20 H 4.331683 3.123916 2.535230 3.123916 2.535226 21 H 4.651628 2.578985 3.085598 2.578985 3.085594 16 17 18 19 20 16 H 0.000000 17 H 1.758946 0.000000 18 H 2.605526 3.124720 0.000000 19 H 3.124720 2.559939 1.758946 0.000000 20 H 3.077433 2.519532 3.077433 2.519533 0.000000 21 H 2.521824 3.069216 2.521824 3.069216 1.757781 21 21 H 0.000000 Framework group C1[X(C5H14N2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.746412 -0.380181 -0.094098 2 7 0 3.746412 -0.380181 -0.094100 3 6 0 2.559510 0.473948 0.036600 4 6 0 -2.559509 0.473947 0.036598 5 6 0 -1.280780 -0.361315 -0.054965 6 6 0 1.280780 -0.361314 -0.054964 7 6 0 -0.000000 0.477802 0.028852 8 1 0 -4.588759 0.192057 -0.058737 9 1 0 -3.801746 -1.006700 0.708697 10 1 0 4.588760 0.192056 -0.058725 11 1 0 3.801739 -1.006708 0.708688 12 1 0 2.578860 1.195881 -0.790493 13 1 0 2.535177 1.069409 0.969382 14 1 0 -2.578860 1.195878 -0.790495 15 1 0 -2.535174 1.069411 0.969379 16 1 0 -1.302762 -0.928730 -0.994077 17 1 0 -1.279969 -1.106598 0.755704 18 1 0 1.302764 -0.928728 -0.994077 19 1 0 1.279970 -1.106597 0.755704 20 1 0 -0.000001 1.053303 0.966778 21 1 0 -0.000000 1.220196 -0.783061 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0754999 0.7183698 0.6982127 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.5683286300 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) SCF Done: E(RB+HF-LYP) = -308.450403786 A.U. after 8 cycles Convg = 0.2112D-08 -V/T = 2.0099 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000093190 RMS 0.000018511 Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 2.77D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00227 0.00230 0.00230 0.00237 0.00299 Eigenvalues --- 0.00834 0.03350 0.03352 0.03365 0.04219 Eigenvalues --- 0.04228 0.04508 0.04676 0.04707 0.04712 Eigenvalues --- 0.04920 0.05507 0.05511 0.08393 0.08394 Eigenvalues --- 0.08452 0.09078 0.10440 0.12261 0.12263 Eigenvalues --- 0.12513 0.12671 0.12976 0.16000 0.16000 Eigenvalues --- 0.16246 0.16410 0.21565 0.21879 0.21909 Eigenvalues --- 0.21925 0.22487 0.27012 0.27865 0.28314 Eigenvalues --- 0.28916 0.33143 0.34332 0.34338 0.34356 Eigenvalues --- 0.34384 0.34399 0.34445 0.34498 0.34605 Eigenvalues --- 0.34841 0.36361 0.37671 0.43991 0.44079 Eigenvalues --- 0.44105 0.446851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.16145 -0.11457 -0.07548 0.02374 0.00224 DIIS coeff's: 0.00262 Cosine: 0.862 > 0.500 Length: 1.199 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00100240 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77433 0.00009 0.00017 0.00015 0.00031 2.77464 R2 1.92553 0.00003 -0.00004 0.00008 0.00004 1.92557 R3 1.92721 0.00002 -0.00006 0.00008 0.00001 1.92723 R4 2.77433 0.00009 0.00017 0.00015 0.00031 2.77464 R5 1.92553 0.00003 -0.00004 0.00008 0.00004 1.92557 R6 1.92721 0.00002 -0.00006 0.00007 0.00001 1.92723 R7 2.89146 -0.00002 0.00018 -0.00019 -0.00000 2.89146 R8 2.07495 -0.00001 -0.00009 0.00001 -0.00008 2.07487 R9 2.09176 -0.00003 -0.00010 -0.00001 -0.00011 2.09165 R10 2.89146 -0.00002 0.00018 -0.00019 -0.00000 2.89146 R11 2.07495 -0.00001 -0.00009 0.00001 -0.00008 2.07487 R12 2.09176 -0.00003 -0.00010 -0.00001 -0.00011 2.09165 R13 2.89785 0.00004 0.00016 0.00005 0.00021 2.89806 R14 2.07386 -0.00002 -0.00004 -0.00003 -0.00007 2.07379 R15 2.08096 -0.00002 -0.00010 0.00001 -0.00009 2.08087 R16 2.89784 0.00004 0.00016 0.00005 0.00021 2.89806 R17 2.07386 -0.00002 -0.00004 -0.00003 -0.00007 2.07379 R18 2.08096 -0.00002 -0.00010 0.00001 -0.00009 2.08087 R19 2.07948 -0.00001 -0.00008 0.00001 -0.00007 2.07941 R20 2.07900 -0.00001 -0.00008 0.00004 -0.00004 2.07896 A1 1.91614 -0.00003 -0.00007 -0.00018 -0.00025 1.91589 A2 1.90837 -0.00002 -0.00004 -0.00010 -0.00014 1.90823 A3 1.84714 0.00000 0.00015 -0.00026 -0.00010 1.84703 A4 1.91614 -0.00003 -0.00007 -0.00018 -0.00025 1.91589 A5 1.90837 -0.00002 -0.00004 -0.00010 -0.00013 1.90823 A6 1.84713 0.00000 0.00015 -0.00026 -0.00010 1.84703 A7 1.93127 0.00000 -0.00001 -0.00000 -0.00001 1.93126 A8 1.87676 -0.00001 -0.00006 -0.00014 -0.00021 1.87655 A9 1.98861 -0.00002 -0.00004 -0.00012 -0.00016 1.98846 A10 1.90558 0.00000 -0.00003 0.00002 -0.00001 1.90557 A11 1.90257 0.00002 -0.00005 0.00019 0.00014 1.90271 A12 1.85611 0.00001 0.00020 0.00005 0.00025 1.85636 A13 1.93127 0.00000 -0.00001 -0.00000 -0.00001 1.93126 A14 1.87676 -0.00001 -0.00006 -0.00014 -0.00021 1.87655 A15 1.98861 -0.00002 -0.00004 -0.00012 -0.00016 1.98846 A16 1.90558 0.00000 -0.00003 0.00002 -0.00001 1.90557 A17 1.90257 0.00002 -0.00005 0.00019 0.00014 1.90271 A18 1.85611 0.00001 0.00020 0.00005 0.00025 1.85636 A19 1.97798 -0.00002 -0.00021 0.00003 -0.00019 1.97779 A20 1.89306 0.00001 0.00004 0.00002 0.00006 1.89312 A21 1.90288 0.00000 0.00001 -0.00004 -0.00003 1.90285 A22 1.92455 0.00000 -0.00009 0.00007 -0.00002 1.92453 A23 1.90656 0.00001 0.00002 0.00002 0.00003 1.90659 A24 1.85465 0.00000 0.00026 -0.00009 0.00016 1.85481 A25 1.97798 -0.00002 -0.00021 0.00002 -0.00019 1.97779 A26 1.89306 0.00001 0.00004 0.00002 0.00006 1.89312 A27 1.90288 0.00000 0.00001 -0.00004 -0.00003 1.90285 A28 1.92455 0.00000 -0.00009 0.00007 -0.00002 1.92453 A29 1.90656 0.00001 0.00002 0.00002 0.00003 1.90659 A30 1.85465 -0.00000 0.00026 -0.00009 0.00017 1.85481 A31 1.97705 0.00000 -0.00013 0.00009 -0.00004 1.97700 A32 1.91003 -0.00000 -0.00001 -0.00004 -0.00005 1.90999 A33 1.90595 0.00000 -0.00007 0.00006 -0.00001 1.90595 A34 1.91003 -0.00000 -0.00001 -0.00004 -0.00005 1.90998 A35 1.90595 0.00000 -0.00007 0.00006 -0.00001 1.90595 A36 1.85054 0.00000 0.00031 -0.00015 0.00016 1.85070 D1 -3.11278 0.00000 0.00117 0.00080 0.00197 -3.11080 D2 -1.03298 -0.00000 0.00109 0.00074 0.00183 -1.03115 D3 1.01940 -0.00001 0.00127 0.00065 0.00191 1.02132 D4 1.15116 0.00002 0.00104 0.00127 0.00231 1.15347 D5 -3.05223 0.00002 0.00096 0.00121 0.00217 -3.05006 D6 -0.99985 0.00001 0.00114 0.00112 0.00226 -0.99759 D7 3.11279 -0.00000 -0.00117 -0.00081 -0.00198 3.11081 D8 1.03299 0.00000 -0.00109 -0.00075 -0.00183 1.03116 D9 -1.01939 0.00001 -0.00127 -0.00065 -0.00192 -1.02131 D10 -1.15115 -0.00002 -0.00104 -0.00128 -0.00232 -1.15346 D11 3.05224 -0.00002 -0.00096 -0.00121 -0.00217 3.05007 D12 0.99986 -0.00001 -0.00114 -0.00112 -0.00226 0.99760 D13 -3.10900 0.00000 -0.00008 0.00054 0.00047 -3.10853 D14 -0.96568 -0.00000 -0.00030 0.00066 0.00036 -0.96533 D15 1.04680 0.00000 0.00004 0.00053 0.00057 1.04737 D16 -1.04670 -0.00001 -0.00018 0.00038 0.00020 -1.04649 D17 1.09662 -0.00001 -0.00040 0.00049 0.00009 1.09671 D18 3.10910 -0.00001 -0.00007 0.00037 0.00031 3.10941 D19 0.97418 0.00001 0.00002 0.00056 0.00058 0.97475 D20 3.11749 0.00001 -0.00021 0.00067 0.00047 3.11796 D21 -1.15321 0.00002 0.00013 0.00055 0.00068 -1.15253 D22 3.10900 -0.00000 0.00008 -0.00054 -0.00047 3.10853 D23 0.96569 0.00000 0.00030 -0.00066 -0.00036 0.96533 D24 -1.04679 -0.00000 -0.00004 -0.00054 -0.00057 -1.04737 D25 1.04670 0.00001 0.00018 -0.00038 -0.00020 1.04650 D26 -1.09662 0.00001 0.00040 -0.00050 -0.00009 -1.09671 D27 -3.10910 0.00001 0.00007 -0.00037 -0.00031 -3.10941 D28 -0.97417 -0.00001 -0.00002 -0.00056 -0.00058 -0.97475 D29 -3.11749 -0.00001 0.00021 -0.00068 -0.00047 -3.11796 D30 1.15321 -0.00002 -0.00013 -0.00055 -0.00068 1.15253 D31 3.13583 -0.00000 0.00008 0.00017 0.00026 3.13609 D32 0.99941 0.00000 0.00019 0.00019 0.00038 0.99979 D33 -1.01915 -0.00000 -0.00014 0.00035 0.00022 -1.01893 D34 -1.02155 -0.00000 -0.00007 0.00026 0.00019 -1.02136 D35 3.12522 0.00000 0.00004 0.00028 0.00031 3.12553 D36 1.10665 -0.00000 -0.00029 0.00044 0.00015 1.10680 D37 1.01050 0.00000 0.00020 0.00020 0.00040 1.01090 D38 -1.12592 0.00001 0.00031 0.00021 0.00052 -1.12540 D39 3.13870 0.00000 -0.00002 0.00038 0.00036 3.13906 D40 -3.13583 0.00000 -0.00008 -0.00017 -0.00026 -3.13609 D41 -0.99941 -0.00000 -0.00019 -0.00019 -0.00038 -0.99979 D42 1.01915 0.00000 0.00014 -0.00035 -0.00022 1.01893 D43 1.02155 0.00000 0.00007 -0.00026 -0.00019 1.02136 D44 -3.12521 -0.00000 -0.00004 -0.00028 -0.00031 -3.12553 D45 -1.10665 0.00000 0.00029 -0.00044 -0.00015 -1.10680 D46 -1.01050 -0.00000 -0.00020 -0.00020 -0.00040 -1.01090 D47 1.12592 -0.00001 -0.00031 -0.00021 -0.00052 1.12540 D48 -3.13870 -0.00000 0.00002 -0.00038 -0.00036 -3.13906 Item Value Threshold Converged? Maximum Force 0.000093 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.004952 0.010000 YES RMS Displacement 0.001003 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4681 -DE/DX = 0.0001 ! ! R2 R(1,8) 1.0189 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0198 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4681 -DE/DX = 0.0001 ! ! R5 R(2,10) 1.0189 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0198 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5301 -DE/DX = 0.0 ! ! R8 R(3,12) 1.098 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1069 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R11 R(4,14) 1.098 -DE/DX = 0.0 ! ! R12 R(4,15) 1.1069 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5335 -DE/DX = 0.0 ! ! R14 R(5,16) 1.0974 -DE/DX = 0.0 ! ! R15 R(5,17) 1.1012 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5335 -DE/DX = 0.0 ! ! R17 R(6,18) 1.0974 -DE/DX = 0.0 ! ! R18 R(6,19) 1.1012 -DE/DX = 0.0 ! ! R19 R(7,20) 1.1004 -DE/DX = 0.0 ! ! R20 R(7,21) 1.1002 -DE/DX = 0.0 ! ! A1 A(4,1,8) 109.7865 -DE/DX = 0.0 ! ! A2 A(4,1,9) 109.3415 -DE/DX = 0.0 ! ! A3 A(8,1,9) 105.8331 -DE/DX = 0.0 ! ! A4 A(3,2,10) 109.7865 -DE/DX = 0.0 ! ! A5 A(3,2,11) 109.3413 -DE/DX = 0.0 ! ! A6 A(10,2,11) 105.833 -DE/DX = 0.0 ! ! A7 A(2,3,6) 110.6538 -DE/DX = 0.0 ! ! A8 A(2,3,12) 107.5303 -DE/DX = 0.0 ! ! A9 A(2,3,13) 113.9391 -DE/DX = 0.0 ! ! A10 A(6,3,12) 109.1817 -DE/DX = 0.0 ! ! A11 A(6,3,13) 109.0091 -DE/DX = 0.0 ! ! A12 A(12,3,13) 106.3472 -DE/DX = 0.0 ! ! A13 A(1,4,5) 110.6539 -DE/DX = 0.0 ! ! A14 A(1,4,14) 107.5304 -DE/DX = 0.0 ! ! A15 A(1,4,15) 113.9391 -DE/DX = 0.0 ! ! A16 A(5,4,14) 109.1817 -DE/DX = 0.0 ! ! A17 A(5,4,15) 109.009 -DE/DX = 0.0 ! ! A18 A(14,4,15) 106.3472 -DE/DX = 0.0 ! ! A19 A(4,5,7) 113.3298 -DE/DX = 0.0 ! ! A20 A(4,5,16) 108.4642 -DE/DX = 0.0 ! ! A21 A(4,5,17) 109.0271 -DE/DX = 0.0 ! ! A22 A(7,5,16) 110.2687 -DE/DX = 0.0 ! ! A23 A(7,5,17) 109.2378 -DE/DX = 0.0 ! ! A24 A(16,5,17) 106.2634 -DE/DX = 0.0 ! ! A25 A(3,6,7) 113.3298 -DE/DX = 0.0 ! ! A26 A(3,6,18) 108.4642 -DE/DX = 0.0 ! ! A27 A(3,6,19) 109.0271 -DE/DX = 0.0 ! ! A28 A(7,6,18) 110.2687 -DE/DX = 0.0 ! ! A29 A(7,6,19) 109.2378 -DE/DX = 0.0 ! ! A30 A(18,6,19) 106.2634 -DE/DX = 0.0 ! ! A31 A(5,7,6) 113.2765 -DE/DX = 0.0 ! ! A32 A(5,7,20) 109.4367 -DE/DX = 0.0 ! ! A33 A(5,7,21) 109.203 -DE/DX = 0.0 ! ! A34 A(6,7,20) 109.4367 -DE/DX = 0.0 ! ! A35 A(6,7,21) 109.203 -DE/DX = 0.0 ! ! A36 A(20,7,21) 106.0282 -DE/DX = 0.0 ! ! D1 D(8,1,4,5) -178.3489 -DE/DX = 0.0 ! ! D2 D(8,1,4,14) -59.1852 -DE/DX = 0.0 ! ! D3 D(8,1,4,15) 58.4075 -DE/DX = 0.0 ! ! D4 D(9,1,4,5) 65.9565 -DE/DX = 0.0 ! ! D5 D(9,1,4,14) -174.8799 -DE/DX = 0.0 ! ! D6 D(9,1,4,15) -57.2872 -DE/DX = 0.0 ! ! D7 D(10,2,3,6) 178.3497 -DE/DX = 0.0 ! ! D8 D(10,2,3,12) 59.1861 -DE/DX = 0.0 ! ! D9 D(10,2,3,13) -58.4067 -DE/DX = 0.0 ! ! D10 D(11,2,3,6) -65.9558 -DE/DX = 0.0 ! ! D11 D(11,2,3,12) 174.8805 -DE/DX = 0.0 ! ! D12 D(11,2,3,13) 57.2878 -DE/DX = 0.0 ! ! D13 D(2,3,6,7) -178.1325 -DE/DX = 0.0 ! ! D14 D(2,3,6,18) -55.3297 -DE/DX = 0.0 ! ! D15 D(2,3,6,19) 59.977 -DE/DX = 0.0 ! ! D16 D(12,3,6,7) -59.9713 -DE/DX = 0.0 ! ! D17 D(12,3,6,18) 62.8316 -DE/DX = 0.0 ! ! D18 D(12,3,6,19) 178.1383 -DE/DX = 0.0 ! ! D19 D(13,3,6,7) 55.8163 -DE/DX = 0.0 ! ! D20 D(13,3,6,18) 178.6192 -DE/DX = 0.0 ! ! D21 D(13,3,6,19) -66.0741 -DE/DX = 0.0 ! ! D22 D(1,4,5,7) 178.1327 -DE/DX = 0.0 ! ! D23 D(1,4,5,16) 55.3298 -DE/DX = 0.0 ! ! D24 D(1,4,5,17) -59.9769 -DE/DX = 0.0 ! ! D25 D(14,4,5,7) 59.9714 -DE/DX = 0.0 ! ! D26 D(14,4,5,16) -62.8314 -DE/DX = 0.0 ! ! D27 D(14,4,5,17) -178.1382 -DE/DX = 0.0 ! ! D28 D(15,4,5,7) -55.8161 -DE/DX = 0.0 ! ! D29 D(15,4,5,16) -178.619 -DE/DX = 0.0 ! ! D30 D(15,4,5,17) 66.0743 -DE/DX = 0.0 ! ! D31 D(4,5,7,6) 179.67 -DE/DX = 0.0 ! ! D32 D(4,5,7,20) 57.2621 -DE/DX = 0.0 ! ! D33 D(4,5,7,21) -58.393 -DE/DX = 0.0 ! ! D34 D(16,5,7,6) -58.5305 -DE/DX = 0.0 ! ! D35 D(16,5,7,20) 179.0616 -DE/DX = 0.0 ! ! D36 D(16,5,7,21) 63.4065 -DE/DX = 0.0 ! ! D37 D(17,5,7,6) 57.8973 -DE/DX = 0.0 ! ! D38 D(17,5,7,20) -64.5106 -DE/DX = 0.0 ! ! D39 D(17,5,7,21) 179.8343 -DE/DX = 0.0 ! ! D40 D(3,6,7,5) -179.67 -DE/DX = 0.0 ! ! D41 D(3,6,7,20) -57.2621 -DE/DX = 0.0 ! ! D42 D(3,6,7,21) 58.393 -DE/DX = 0.0 ! ! D43 D(18,6,7,5) 58.5305 -DE/DX = 0.0 ! ! D44 D(18,6,7,20) -179.0616 -DE/DX = 0.0 ! ! D45 D(18,6,7,21) -63.4065 -DE/DX = 0.0 ! ! D46 D(19,6,7,5) -57.8973 -DE/DX = 0.0 ! ! D47 D(19,6,7,20) 64.5106 -DE/DX = 0.0 ! ! D48 D(19,6,7,21) -179.8343 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 7.492824 0.000000 3 C 6.364846 1.468114 0.000000 4 C 1.468113 6.364846 5.119019 0.000000 5 C 2.466015 5.027380 3.931142 1.530097 0.000000 6 C 5.027380 2.466015 1.530097 3.931141 2.561561 7 C 3.845368 3.845369 2.559525 2.559524 1.533474 8 H 1.018948 8.354866 7.154460 2.050952 3.353947 9 H 1.019837 7.616541 6.565790 2.046261 2.712004 10 H 8.354866 1.018948 2.050952 7.154460 5.895569 11 H 7.616533 1.019837 2.046260 6.565784 5.179932 12 H 6.555761 2.081373 1.098018 5.254341 4.226426 13 H 6.533809 2.167810 1.106909 5.213491 4.202117 14 H 2.081372 6.555760 5.254342 1.098018 2.156587 15 H 2.167809 6.533807 5.213488 1.106909 2.160963 16 H 2.661258 5.158006 4.236383 2.146907 1.097440 17 H 2.707985 5.149209 4.213886 2.156955 1.101195 18 H 5.158007 2.661255 2.146906 4.236383 2.806882 19 H 5.149209 2.707986 2.156955 4.213885 2.787484 20 H 4.149209 4.149211 2.784237 2.784237 2.164602 21 H 4.131764 4.131765 2.789233 2.789232 2.161411 6 7 8 9 10 6 C 0.000000 7 C 1.533473 0.000000 8 H 5.895569 4.598481 0.000000 9 H 5.179940 4.137536 1.626457 0.000000 10 H 3.353947 4.598482 9.177519 8.510378 0.000000 11 H 2.711997 4.137532 8.510372 7.603484 1.626457 12 H 2.156587 2.799550 7.274468 6.914554 2.362805 13 H 2.160964 2.767981 7.251016 6.673438 2.458446 14 H 4.226426 2.799550 2.362800 2.931617 7.274470 15 H 4.202114 2.767978 2.458452 2.445893 7.251013 16 H 2.806882 2.172994 3.595664 3.024969 6.069684 17 H 2.787484 2.162627 3.646630 2.524192 6.065622 18 H 1.097440 2.172994 6.069684 5.381592 3.595665 19 H 1.101195 2.162627 6.065624 5.082915 3.646626 20 H 2.164602 1.100413 4.780181 4.331684 4.780180 21 H 2.161411 1.100160 4.757985 4.651631 4.757988 11 12 13 14 15 11 H 0.000000 12 H 2.931617 0.000000 13 H 2.445895 1.764953 0.000000 14 H 6.914548 5.157719 5.409855 0.000000 15 H 6.673432 5.409851 5.070351 1.764953 0.000000 16 H 5.381581 4.429718 4.751579 2.486730 3.060484 17 H 5.082907 4.752125 4.397272 3.062555 2.521153 18 H 3.024957 2.486731 3.060484 4.429717 4.751577 19 H 2.524184 3.062555 2.521152 4.752124 4.397271 20 H 4.331683 3.123916 2.535230 3.123916 2.535226 21 H 4.651628 2.578985 3.085598 2.578985 3.085594 16 17 18 19 20 16 H 0.000000 17 H 1.758946 0.000000 18 H 2.605526 3.124720 0.000000 19 H 3.124720 2.559939 1.758946 0.000000 20 H 3.077433 2.519532 3.077433 2.519533 0.000000 21 H 2.521824 3.069216 2.521824 3.069216 1.757781 21 21 H 0.000000 Framework group C1[X(C5H14N2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.746412 -0.380181 -0.094098 2 7 0 3.746412 -0.380181 -0.094100 3 6 0 2.559510 0.473948 0.036600 4 6 0 -2.559509 0.473947 0.036598 5 6 0 -1.280780 -0.361315 -0.054965 6 6 0 1.280780 -0.361314 -0.054964 7 6 0 -0.000000 0.477802 0.028852 8 1 0 -4.588759 0.192057 -0.058737 9 1 0 -3.801746 -1.006700 0.708697 10 1 0 4.588760 0.192056 -0.058725 11 1 0 3.801739 -1.006708 0.708688 12 1 0 2.578860 1.195881 -0.790493 13 1 0 2.535177 1.069409 0.969382 14 1 0 -2.578860 1.195878 -0.790495 15 1 0 -2.535174 1.069411 0.969379 16 1 0 -1.302762 -0.928730 -0.994077 17 1 0 -1.279969 -1.106598 0.755704 18 1 0 1.302764 -0.928728 -0.994077 19 1 0 1.279970 -1.106597 0.755704 20 1 0 -0.000001 1.053303 0.966778 21 1 0 -0.000000 1.220196 -0.783061 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0754999 0.7183698 0.6982127 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30654 -14.30654 -10.20080 -10.20080 -10.17702 Alpha occ. eigenvalues -- -10.17306 -10.17305 -0.87343 -0.87200 -0.78372 Alpha occ. eigenvalues -- -0.71800 -0.64135 -0.58424 -0.57464 -0.48700 Alpha occ. eigenvalues -- -0.47586 -0.46329 -0.45542 -0.42383 -0.41553 Alpha occ. eigenvalues -- -0.39121 -0.36787 -0.35954 -0.33508 -0.32655 Alpha occ. eigenvalues -- -0.31952 -0.31651 -0.22879 -0.22799 Alpha virt. eigenvalues -- 0.08340 0.08681 0.10008 0.11818 0.13354 Alpha virt. eigenvalues -- 0.14002 0.14596 0.17187 0.17564 0.18951 Alpha virt. eigenvalues -- 0.19458 0.20476 0.20588 0.21115 0.22427 Alpha virt. eigenvalues -- 0.23898 0.23995 0.26891 0.30683 0.31650 Alpha virt. eigenvalues -- 0.49822 0.52592 0.53611 0.56782 0.57742 Alpha virt. eigenvalues -- 0.58538 0.63503 0.65332 0.65523 0.66853 Alpha virt. eigenvalues -- 0.71713 0.72621 0.74260 0.74372 0.75749 Alpha virt. eigenvalues -- 0.80334 0.80846 0.82174 0.84041 0.84418 Alpha virt. eigenvalues -- 0.86930 0.90656 0.90850 0.91670 0.92695 Alpha virt. eigenvalues -- 0.93791 0.94450 0.95178 0.96401 0.96717 Alpha virt. eigenvalues -- 0.97859 0.98009 0.99609 1.06593 1.10258 Alpha virt. eigenvalues -- 1.17332 1.25473 1.38022 1.38278 1.45073 Alpha virt. eigenvalues -- 1.45460 1.48943 1.50472 1.59026 1.61169 Alpha virt. eigenvalues -- 1.70952 1.74833 1.83021 1.86797 1.89925 Alpha virt. eigenvalues -- 1.90308 1.93095 1.93803 1.95190 1.98730 Alpha virt. eigenvalues -- 2.00061 2.02872 2.04425 2.09190 2.12299 Alpha virt. eigenvalues -- 2.19905 2.20499 2.24688 2.26893 2.33723 Alpha virt. eigenvalues -- 2.34858 2.42730 2.43037 2.43954 2.47446 Alpha virt. eigenvalues -- 2.52740 2.58936 2.63659 2.64659 2.74261 Alpha virt. eigenvalues -- 2.83307 2.85720 3.77966 3.79185 4.15322 Alpha virt. eigenvalues -- 4.26247 4.35447 4.44433 4.56734 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.715565 2 N -0.715564 3 C -0.133080 4 C -0.133080 5 C -0.246065 6 C -0.246065 7 C -0.259834 8 H 0.293724 9 H 0.289863 10 H 0.293724 11 H 0.289863 12 H 0.137026 13 H 0.107660 14 H 0.137026 15 H 0.107659 16 H 0.148789 17 H 0.120287 18 H 0.148789 19 H 0.120287 20 H 0.124720 21 H 0.129836 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.131977 2 N -0.131977 3 C 0.111606 4 C 0.111606 5 C 0.023011 6 C 0.023010 7 C -0.005278 8 H 0.000000 9 H 0.000000 10 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1633.1441 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 1.2596 Z= 2.3403 Tot= 2.6577 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H14N2\MILO\10-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\cadaverine_4816\\0,1\N,3.2825931455,- 1.8466893955,-0.0575853948\N,-2.8352649182,2.479305104,-0.0575872321\C ,-2.3642334742,1.0896711731,-0.0085539267\C,1.8154238962,-1.865801771, -0.0085556322\C,1.2564278004,-0.4415201356,-0.0204196011\C,-0.83507593 94,1.0374000018,-0.0204190486\C,-0.2761953439,-0.3905982011,-0.0166330 832\H,3.6395372769,-2.8008804881,-0.0767031358\H,3.6438646466,-1.43161 69174,0.801055706\H,-3.8538666664,2.4977748142,-0.0766901747\H,-2.5643 416037,2.9582748425,0.8010488946\H,-2.7496313353,0.5781533298,-0.90044 00581\H,-2.7377241074,0.5193316273,0.8634927109\H,1.4616256435,-2.3996 618759,-0.9004428914\H,1.4021946003,-2.4080450014,0.8634893395\H,1.651 9613785,0.0797733398,-0.9014303186\H,1.6396844999,0.1018894092,0.85733 33731\H,-0.475439726,1.5840764886,-0.9014301245\H,-0.4504948059,1.5798 73634,0.857333585\H,-0.6583634015,-0.9310642873,0.8624299088\H,-0.6583 856252,-0.931095278,-0.8953506746\\Version=IA64L-G03RevC.02\State=1-A\ HF=-308.4504038\RMSD=2.112e-09\RMSF=4.672e-05\Dipole=-0.3352758,-0.474 1605,0.8695379\PG=C01 [X(C5H14N2)]\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 2 minutes 52.8 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 02:56:00 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-10947.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11305. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------- cadaverine_4816 --------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,3.2825931455,-1.8466893955,-0.0575853948 N,0,-2.8352649182,2.479305104,-0.0575872321 C,0,-2.3642334742,1.0896711731,-0.0085539267 C,0,1.8154238962,-1.865801771,-0.0085556322 C,0,1.2564278004,-0.4415201356,-0.0204196011 C,0,-0.8350759394,1.0374000018,-0.0204190486 C,0,-0.2761953439,-0.3905982011,-0.0166330832 H,0,3.6395372769,-2.8008804881,-0.0767031358 H,0,3.6438646466,-1.4316169174,0.801055706 H,0,-3.8538666664,2.4977748142,-0.0766901747 H,0,-2.5643416037,2.9582748425,0.8010488946 H,0,-2.7496313353,0.5781533298,-0.9004400581 H,0,-2.7377241074,0.5193316273,0.8634927109 H,0,1.4616256435,-2.3996618759,-0.9004428914 H,0,1.4021946003,-2.4080450014,0.8634893395 H,0,1.6519613785,0.0797733398,-0.9014303186 H,0,1.6396844999,0.1018894092,0.8573333731 H,0,-0.475439726,1.5840764886,-0.9014301245 H,0,-0.4504948059,1.579873634,0.857333585 H,0,-0.6583634015,-0.9310642873,0.8624299088 H,0,-0.6583856252,-0.931095278,-0.8953506746 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 7.492824 0.000000 3 C 6.364846 1.468114 0.000000 4 C 1.468113 6.364846 5.119019 0.000000 5 C 2.466015 5.027380 3.931142 1.530097 0.000000 6 C 5.027380 2.466015 1.530097 3.931141 2.561561 7 C 3.845368 3.845369 2.559525 2.559524 1.533474 8 H 1.018948 8.354866 7.154460 2.050952 3.353947 9 H 1.019837 7.616541 6.565790 2.046261 2.712004 10 H 8.354866 1.018948 2.050952 7.154460 5.895569 11 H 7.616533 1.019837 2.046260 6.565784 5.179932 12 H 6.555761 2.081373 1.098018 5.254341 4.226426 13 H 6.533809 2.167810 1.106909 5.213491 4.202117 14 H 2.081372 6.555760 5.254342 1.098018 2.156587 15 H 2.167809 6.533807 5.213488 1.106909 2.160963 16 H 2.661258 5.158006 4.236383 2.146907 1.097440 17 H 2.707985 5.149209 4.213886 2.156955 1.101195 18 H 5.158007 2.661255 2.146906 4.236383 2.806882 19 H 5.149209 2.707986 2.156955 4.213885 2.787484 20 H 4.149209 4.149211 2.784237 2.784237 2.164602 21 H 4.131764 4.131765 2.789233 2.789232 2.161411 6 7 8 9 10 6 C 0.000000 7 C 1.533473 0.000000 8 H 5.895569 4.598481 0.000000 9 H 5.179940 4.137536 1.626457 0.000000 10 H 3.353947 4.598482 9.177519 8.510378 0.000000 11 H 2.711997 4.137532 8.510372 7.603484 1.626457 12 H 2.156587 2.799550 7.274468 6.914554 2.362805 13 H 2.160964 2.767981 7.251016 6.673438 2.458446 14 H 4.226426 2.799550 2.362800 2.931617 7.274470 15 H 4.202114 2.767978 2.458452 2.445893 7.251013 16 H 2.806882 2.172994 3.595664 3.024969 6.069684 17 H 2.787484 2.162627 3.646630 2.524192 6.065622 18 H 1.097440 2.172994 6.069684 5.381592 3.595665 19 H 1.101195 2.162627 6.065624 5.082915 3.646626 20 H 2.164602 1.100413 4.780181 4.331684 4.780180 21 H 2.161411 1.100160 4.757985 4.651631 4.757988 11 12 13 14 15 11 H 0.000000 12 H 2.931617 0.000000 13 H 2.445895 1.764953 0.000000 14 H 6.914548 5.157719 5.409855 0.000000 15 H 6.673432 5.409851 5.070351 1.764953 0.000000 16 H 5.381581 4.429718 4.751579 2.486730 3.060484 17 H 5.082907 4.752125 4.397272 3.062555 2.521153 18 H 3.024957 2.486731 3.060484 4.429717 4.751577 19 H 2.524184 3.062555 2.521152 4.752124 4.397271 20 H 4.331683 3.123916 2.535230 3.123916 2.535226 21 H 4.651628 2.578985 3.085598 2.578985 3.085594 16 17 18 19 20 16 H 0.000000 17 H 1.758946 0.000000 18 H 2.605526 3.124720 0.000000 19 H 3.124720 2.559939 1.758946 0.000000 20 H 3.077433 2.519532 3.077433 2.519533 0.000000 21 H 2.521824 3.069216 2.521824 3.069216 1.757781 21 21 H 0.000000 Framework group C1[X(C5H14N2)] Deg. of freedom 57 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.746412 -0.380181 -0.094098 2 7 0 3.746412 -0.380181 -0.094100 3 6 0 2.559510 0.473948 0.036600 4 6 0 -2.559509 0.473947 0.036598 5 6 0 -1.280780 -0.361315 -0.054965 6 6 0 1.280780 -0.361314 -0.054964 7 6 0 -0.000000 0.477802 0.028852 8 1 0 -4.588759 0.192057 -0.058737 9 1 0 -3.801746 -1.006700 0.708697 10 1 0 4.588760 0.192056 -0.058725 11 1 0 3.801739 -1.006708 0.708688 12 1 0 2.578860 1.195881 -0.790493 13 1 0 2.535177 1.069409 0.969382 14 1 0 -2.578860 1.195878 -0.790495 15 1 0 -2.535174 1.069411 0.969379 16 1 0 -1.302762 -0.928730 -0.994077 17 1 0 -1.279969 -1.106598 0.755704 18 1 0 1.302764 -0.928728 -0.994077 19 1 0 1.279970 -1.106597 0.755704 20 1 0 -0.000001 1.053303 0.966778 21 1 0 -0.000000 1.220196 -0.783061 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0754999 0.7183698 0.6982127 133 basis functions, 189 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.5683286300 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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) 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) SCF Done: E(RPBE+HF-PBE) = -306.457416814 A.U. after 10 cycles Convg = 0.5094D-08 -V/T = 2.0094 S**2 = 0.0000 NROrb= 133 NOA= 29 NOB= 29 NVA= 104 NVB= 104 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 = 244.4505 Anisotropy = 32.9148 XX= 262.5940 YX= -6.4345 ZX= 9.1965 XY= 1.9752 YY= 247.8773 ZY= -13.7219 XZ= 8.9366 YZ= -14.4446 ZZ= 222.8802 Eigenvalues: 215.3823 251.5756 266.3937 2 N Isotropic = 244.4503 Anisotropy = 32.9152 XX= 262.5942 YX= 6.4347 ZX= -9.1964 XY= -1.9749 YY= 247.8773 ZY= -13.7216 XZ= -8.9365 YZ= -14.4441 ZZ= 222.8795 Eigenvalues: 215.3820 251.5752 266.3938 3 C Isotropic = 163.9395 Anisotropy = 37.5227 XX= 184.7602 YX= -14.4576 ZX= 2.1528 XY= -7.2530 YY= 160.8612 ZY= 5.2785 XZ= 2.4450 YZ= 6.4283 ZZ= 146.1972 Eigenvalues: 143.2498 159.6142 188.9547 4 C Isotropic = 163.9395 Anisotropy = 37.5228 XX= 184.7603 YX= 14.4576 ZX= -2.1529 XY= 7.2529 YY= 160.8613 ZY= 5.2786 XZ= -2.4451 YZ= 6.4283 ZZ= 146.1971 Eigenvalues: 143.2496 159.6143 188.9547 5 C Isotropic = 174.6132 Anisotropy = 34.4261 XX= 197.5629 YX= 0.9136 ZX= -1.5681 XY= -0.6684 YY= 172.3208 ZY= 2.5048 XZ= 1.2597 YZ= 2.5491 ZZ= 153.9559 Eigenvalues: 153.6139 172.6618 197.5639 6 C Isotropic = 174.6132 Anisotropy = 34.4261 XX= 197.5629 YX= -0.9136 ZX= 1.5681 XY= 0.6684 YY= 172.3209 ZY= 2.5048 XZ= -1.2597 YZ= 2.5490 ZZ= 153.9559 Eigenvalues: 153.6139 172.6618 197.5639 7 C Isotropic = 181.2665 Anisotropy = 25.9045 XX= 198.5362 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 179.2064 ZY= -0.2192 XZ= -0.0000 YZ= -0.9937 ZZ= 166.0569 Eigenvalues: 166.0290 179.2343 198.5362 8 H Isotropic = 32.0692 Anisotropy = 16.8136 XX= 41.3741 YX= -5.8407 ZX= 1.1763 XY= -3.8304 YY= 30.3129 ZY= -1.6578 XZ= 0.3755 YZ= -1.5145 ZZ= 24.5206 Eigenvalues: 24.1001 28.8292 43.2783 9 H Isotropic = 32.5916 Anisotropy = 12.8217 XX= 32.2576 YX= 3.0427 ZX= -1.6563 XY= 1.7256 YY= 33.3106 ZY= -7.9728 XZ= -1.2635 YZ= -7.0537 ZZ= 32.2067 Eigenvalues: 25.1786 31.4569 41.1394 10 H Isotropic = 32.0692 Anisotropy = 16.8136 XX= 41.3741 YX= 5.8408 ZX= -1.1762 XY= 3.8304 YY= 30.3130 ZY= -1.6577 XZ= -0.3753 YZ= -1.5144 ZZ= 24.5206 Eigenvalues: 24.1001 28.8292 43.2783 11 H Isotropic = 32.5916 Anisotropy = 12.8216 XX= 32.2576 YX= -3.0427 ZX= 1.6562 XY= -1.7255 YY= 33.3108 ZY= -7.9728 XZ= 1.2634 YZ= -7.0537 ZZ= 32.2066 Eigenvalues: 25.1786 31.4569 41.1394 12 H Isotropic = 29.4186 Anisotropy = 6.8243 XX= 30.1186 YX= -0.4221 ZX= 0.0138 XY= -0.0722 YY= 30.4971 ZY= -5.1500 XZ= -1.4631 YZ= -4.1936 ZZ= 27.6402 Eigenvalues: 24.0949 30.1928 33.9681 13 H Isotropic = 29.3961 Anisotropy = 7.2081 XX= 30.3018 YX= -1.0314 ZX= 0.1640 XY= -0.6884 YY= 29.0007 ZY= 5.6662 XZ= 1.0032 YZ= 4.8284 ZZ= 28.8859 Eigenvalues: 23.5418 30.4450 34.2016 14 H Isotropic = 29.4186 Anisotropy = 6.8243 XX= 30.1186 YX= 0.4221 ZX= -0.0139 XY= 0.0722 YY= 30.4971 ZY= -5.1500 XZ= 1.4631 YZ= -4.1936 ZZ= 27.6402 Eigenvalues: 24.0949 30.1928 33.9681 15 H Isotropic = 29.3961 Anisotropy = 7.2081 XX= 30.3018 YX= 1.0315 ZX= -0.1640 XY= 0.6884 YY= 29.0007 ZY= 5.6662 XZ= -1.0032 YZ= 4.8284 ZZ= 28.8859 Eigenvalues: 23.5418 30.4451 34.2015 16 H Isotropic = 30.1812 Anisotropy = 6.8399 XX= 30.6484 YX= 0.2026 ZX= 0.2426 XY= 0.6065 YY= 28.7510 ZY= 5.1695 XZ= 0.1869 YZ= 4.0261 ZZ= 31.1440 Eigenvalues: 25.1900 30.6123 34.7411 17 H Isotropic = 30.8719 Anisotropy = 6.4081 XX= 31.9878 YX= 0.4490 ZX= -0.5063 XY= 0.4909 YY= 31.3258 ZY= -5.0235 XZ= -0.2041 YZ= -4.1975 ZZ= 29.3021 Eigenvalues: 25.5937 31.8780 35.1440 18 H Isotropic = 30.1812 Anisotropy = 6.8399 XX= 30.6484 YX= -0.2026 ZX= -0.2426 XY= -0.6065 YY= 28.7510 ZY= 5.1695 XZ= -0.1869 YZ= 4.0261 ZZ= 31.1440 Eigenvalues: 25.1900 30.6124 34.7411 19 H Isotropic = 30.8719 Anisotropy = 6.4081 XX= 31.9878 YX= -0.4490 ZX= 0.5063 XY= -0.4909 YY= 31.3258 ZY= -5.0235 XZ= 0.2041 YZ= -4.1975 ZZ= 29.3021 Eigenvalues: 25.5937 31.8780 35.1440 20 H Isotropic = 30.9200 Anisotropy = 6.8041 XX= 32.0867 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 29.6908 ZY= 5.5110 XZ= -0.0000 YZ= 4.6460 ZZ= 30.9826 Eigenvalues: 25.2173 32.0867 35.4561 21 H Isotropic = 30.9257 Anisotropy = 7.6368 XX= 31.8157 YX= -0.0000 ZX= 0.0000 XY= -0.0000 YY= 31.6921 ZY= -5.9803 XZ= 0.0000 YZ= -4.8238 ZZ= 29.2691 Eigenvalues: 24.9444 31.8157 36.0168 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.28198 -14.28191 -10.18888 -10.18882 -10.16596 Alpha occ. eigenvalues -- -10.16157 -10.16130 -0.89962 -0.89814 -0.81052 Alpha occ. eigenvalues -- -0.74207 -0.66102 -0.59955 -0.58918 -0.49960 Alpha occ. eigenvalues -- -0.48611 -0.47473 -0.46978 -0.43517 -0.42669 Alpha occ. eigenvalues -- -0.40652 -0.37632 -0.36996 -0.34138 -0.33520 Alpha occ. eigenvalues -- -0.32960 -0.32201 -0.22201 -0.22106 Alpha virt. eigenvalues -- 0.12439 0.12911 0.13612 0.14973 0.17159 Alpha virt. eigenvalues -- 0.17823 0.18522 0.21040 0.21231 0.22326 Alpha virt. eigenvalues -- 0.23067 0.23428 0.24109 0.24299 0.25748 Alpha virt. eigenvalues -- 0.26787 0.27429 0.29127 0.34634 0.34840 Alpha virt. eigenvalues -- 0.69269 0.69656 0.70674 0.71066 0.72585 Alpha virt. eigenvalues -- 0.76973 0.78932 0.80227 0.80329 0.82698 Alpha virt. eigenvalues -- 0.89236 0.89297 0.91620 0.95896 0.97449 Alpha virt. eigenvalues -- 1.01399 1.01708 1.01708 1.03970 1.07885 Alpha virt. eigenvalues -- 1.08910 1.11762 1.13033 1.13622 1.14377 Alpha virt. eigenvalues -- 1.14743 1.16257 1.17086 1.22860 1.28498 Alpha virt. eigenvalues -- 1.28772 1.32145 1.33113 1.37609 1.46395 Alpha virt. eigenvalues -- 1.61168 1.80301 1.95406 1.96039 1.97099 Alpha virt. eigenvalues -- 1.98617 2.00696 2.00724 2.04012 2.04180 Alpha virt. eigenvalues -- 2.07088 2.07866 2.09302 2.10558 2.20028 Alpha virt. eigenvalues -- 2.20118 2.24113 2.26927 2.28664 2.30213 Alpha virt. eigenvalues -- 2.32615 2.34273 2.40630 2.40859 2.43204 Alpha virt. eigenvalues -- 2.44768 2.48576 2.49360 2.54778 2.55151 Alpha virt. eigenvalues -- 2.55953 2.58467 2.61075 2.61944 2.62689 Alpha virt. eigenvalues -- 2.64575 2.68384 2.68628 2.69831 2.78722 Alpha virt. eigenvalues -- 2.82228 2.83608 2.88757 2.89040 2.89807 Alpha virt. eigenvalues -- 2.96318 2.96667 3.03686 3.11656 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.504936 2 N -0.504936 3 C -0.143731 4 C -0.143731 5 C -0.295164 6 C -0.295164 7 C -0.307805 8 H 0.184428 9 H 0.181007 10 H 0.184428 11 H 0.181007 12 H 0.158735 13 H 0.114530 14 H 0.158735 15 H 0.114529 16 H 0.170717 17 H 0.141073 18 H 0.170717 19 H 0.141072 20 H 0.144292 21 H 0.150199 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.139501 2 N -0.139501 3 C 0.129533 4 C 0.129533 5 C 0.016625 6 C 0.016625 7 C -0.013314 8 H 0.000000 9 H 0.000000 10 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1631.8706 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 1.3037 Z= 2.4044 Tot= 2.7351 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H14N2\MILO\10-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\cadaverine_4816\\0,1\N ,0,3.2825931455,-1.8466893955,-0.0575853948\N,0,-2.8352649182,2.479305 104,-0.0575872321\C,0,-2.3642334742,1.0896711731,-0.0085539267\C,0,1.8 154238962,-1.865801771,-0.0085556322\C,0,1.2564278004,-0.4415201356,-0 .0204196011\C,0,-0.8350759394,1.0374000018,-0.0204190486\C,0,-0.276195 3439,-0.3905982011,-0.0166330832\H,0,3.6395372769,-2.8008804881,-0.076 7031358\H,0,3.6438646466,-1.4316169174,0.801055706\H,0,-3.8538666664,2 .4977748142,-0.0766901747\H,0,-2.5643416037,2.9582748425,0.8010488946\ H,0,-2.7496313353,0.5781533298,-0.9004400581\H,0,-2.7377241074,0.51933 16273,0.8634927109\H,0,1.4616256435,-2.3996618759,-0.9004428914\H,0,1. 4021946003,-2.4080450014,0.8634893395\H,0,1.6519613785,0.0797733398,-0 .9014303186\H,0,1.6396844999,0.1018894092,0.8573333731\H,0,-0.47543972 6,1.5840764886,-0.9014301245\H,0,-0.4504948059,1.579873634,0.857333585 \H,0,-0.6583634015,-0.9310642873,0.8624299088\H,0,-0.6583856252,-0.931 095278,-0.8953506746\\Version=IA64L-G03RevC.02\State=1-A\HF=-306.45741 68\RMSD=5.094e-09\Dipole=-0.3466275,-0.4902145,0.8929951\PG=C01 [X(C5H 14N2)]\\@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 37.7 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 02:56:39 2007.