Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------- 1,2-Dihydropyridine ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.0355 -0.45443 -0.69717 C -1.19831 -0.18349 0.7347 C 0.16598 -0.15388 1.39073 C 1.24827 0.22402 0.68621 C 1.15579 0.49164 -0.74094 C 0.02043 0.11896 -1.37794 H 0.22668 -0.38897 2.44961 H 2.21969 0.29137 1.17155 H 1.99985 0.88012 -1.29796 H -0.09344 0.17455 -2.45714 H -1.89562 -0.5586 -1.21664 H -1.82519 -0.97456 1.16506 H -1.73639 0.77361 0.90913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.035498 -0.454432 -0.697171 2 6 0 -1.198311 -0.183489 0.734703 3 6 0 0.165977 -0.153878 1.390734 4 6 0 1.248268 0.224017 0.686212 5 6 0 1.155785 0.491643 -0.740945 6 6 0 0.020432 0.118959 -1.377943 7 1 0 0.226679 -0.388969 2.449614 8 1 0 2.219687 0.291370 1.171555 9 1 0 1.999847 0.880118 -1.297956 10 1 0 -0.093437 0.174546 -2.457142 11 1 0 -1.895616 -0.558596 -1.216636 12 1 0 -1.825193 -0.974559 1.165059 13 1 0 -1.736385 0.773606 0.909135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466349 0.000000 3 C 2.427595 1.514112 0.000000 4 C 2.754928 2.480758 1.345552 0.000000 5 C 2.387195 2.859215 2.437308 1.454975 0.000000 6 C 1.381020 2.457658 2.785892 2.404028 1.354137 7 H 3.391111 2.239138 1.086361 2.128141 3.437787 8 H 3.826825 3.478368 2.112821 1.088003 2.197647 9 H 3.369761 3.935883 3.414862 2.220870 1.083335 10 H 2.092987 3.396588 3.870569 3.418084 2.146262 11 H 1.010196 2.105864 3.348483 3.757302 3.261952 12 H 2.088552 1.097260 2.165457 3.333473 3.829991 13 H 2.139985 1.111747 2.170518 3.043008 3.341693 6 7 8 9 10 6 C 0.000000 7 H 3.866616 0.000000 8 H 3.371407 2.463408 0.000000 9 H 2.122226 4.335780 2.548223 0.000000 10 H 1.086613 4.949372 4.304838 2.494670 0.000000 11 H 2.038710 4.239610 4.833385 4.153449 2.307423 12 H 3.327006 2.490618 4.238358 4.912963 4.176095 13 H 2.957311 2.752867 3.993986 4.340740 3.793411 11 12 13 11 H 0.000000 12 H 2.418772 0.000000 13 H 2.513765 1.769030 0.000000 Stoichiometry C5H7N Framework group C1[X(C5H7N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.766664 -1.061500 -0.224178 2 6 0 1.390615 0.199420 0.189278 3 6 0 0.431457 1.338733 -0.083695 4 6 0 -0.897092 1.127656 -0.053480 5 6 0 -1.437926 -0.212140 0.117978 6 6 0 -0.581749 -1.254932 0.002942 7 1 0 0.849490 2.328540 -0.244041 8 1 0 -1.585389 1.957099 -0.201881 9 1 0 -2.502045 -0.380758 0.231253 10 1 0 -0.912661 -2.289932 0.002575 11 1 0 1.353375 -1.879797 -0.142587 12 1 0 2.321821 0.324147 -0.377537 13 1 0 1.676921 0.178779 1.263328 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3675683 5.2565620 2.7521880 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 1.448785166165 -2.005944782527 -0.423635702144 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 1.448785166165 -2.005944782527 -0.423635702144 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 1.448785166165 -2.005944782527 -0.423635702144 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 1.448785166165 -2.005944782527 -0.423635702144 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.627882443574 0.376848564545 0.357683345391 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.627882443574 0.376848564545 0.357683345391 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.627882443574 0.376848564545 0.357683345391 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.627882443574 0.376848564545 0.357683345391 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.815336012824 2.529839114133 -0.158161236351 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.815336012824 2.529839114133 -0.158161236351 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.815336012824 2.529839114133 -0.158161236351 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.815336012824 2.529839114133 -0.158161236351 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.695257842091 2.130961791606 -0.101062556372 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.695257842091 2.130961791606 -0.101062556372 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.695257842091 2.130961791606 -0.101062556372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.695257842091 2.130961791606 -0.101062556372 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.717285401916 -0.400886273737 0.222946275382 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.717285401916 -0.400886273737 0.222946275382 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.717285401916 -0.400886273737 0.222946275382 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.717285401916 -0.400886273737 0.222946275382 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.099345848880 -2.371477922641 0.005560491882 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.099345848880 -2.371477922641 0.005560491882 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.099345848880 -2.371477922641 0.005560491882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.099345848880 -2.371477922641 0.005560491882 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.605302707787 4.400303741949 -0.461170206132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.605302707787 4.400303741949 -0.461170206132 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -2.995950355060 3.698380295789 -0.381499899147 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -2.995950355060 3.698380295789 -0.381499899147 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.728180571026 -0.719528554247 0.437004378439 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.728180571026 -0.719528554247 0.437004378439 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.724679643018 -4.327344326640 0.004865647842 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.724679643018 -4.327344326640 0.004865647842 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.557507651952 -3.552301218672 -0.269451199976 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.557507651952 -3.552301218672 -0.269451199976 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.387606008222 0.612548408340 -0.713441263624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 4.387606008222 0.612548408340 -0.713441263624 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.168921856923 0.337843487731 2.387344538016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.168921856923 0.337843487731 2.387344538016 0.1612777588D+00 0.1000000000D+01 There are 104 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.2112214803 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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) = -249.451678878 A.U. after 14 cycles Convg = 0.5393D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 104 NOA= 22 NOB= 22 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 22 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 220 with in-core refinement. Isotropic polarizability for W= 0.000000 54.45 Bohr**3. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34472 -10.21777 -10.21325 -10.17501 -10.17013 Alpha occ. eigenvalues -- -10.15824 -0.92924 -0.77831 -0.74658 -0.63953 Alpha occ. eigenvalues -- -0.60024 -0.53559 -0.48502 -0.44810 -0.44451 Alpha occ. eigenvalues -- -0.42605 -0.40916 -0.35197 -0.33473 -0.31690 Alpha occ. eigenvalues -- -0.26774 -0.16895 Alpha virt. eigenvalues -- 0.00001 0.07815 0.10155 0.13156 0.14132 Alpha virt. eigenvalues -- 0.15293 0.17182 0.18857 0.19543 0.22949 Alpha virt. eigenvalues -- 0.25315 0.29187 0.33606 0.42536 0.45790 Alpha virt. eigenvalues -- 0.51544 0.54252 0.56137 0.58078 0.59683 Alpha virt. eigenvalues -- 0.60328 0.61470 0.62570 0.65391 0.66542 Alpha virt. eigenvalues -- 0.70791 0.73420 0.76520 0.80679 0.83639 Alpha virt. eigenvalues -- 0.85109 0.86976 0.88698 0.89456 0.92537 Alpha virt. eigenvalues -- 0.93985 0.95113 0.98542 1.05668 1.06479 Alpha virt. eigenvalues -- 1.16152 1.19256 1.21789 1.32385 1.39379 Alpha virt. eigenvalues -- 1.44115 1.48824 1.51759 1.56387 1.58439 Alpha virt. eigenvalues -- 1.64111 1.76345 1.82633 1.85266 1.91059 Alpha virt. eigenvalues -- 1.96952 1.98704 2.00625 2.05941 2.10248 Alpha virt. eigenvalues -- 2.18931 2.20986 2.23999 2.27114 2.37073 Alpha virt. eigenvalues -- 2.38319 2.43713 2.55187 2.57474 2.60944 Alpha virt. eigenvalues -- 2.64736 2.70377 2.75106 2.76189 2.96605 Alpha virt. eigenvalues -- 3.23806 3.91513 4.11469 4.14660 4.27844 Alpha virt. eigenvalues -- 4.35780 4.56878 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.34472 -10.21777 -10.21325 -10.17501 -10.17013 1 1 N 1S 0.99265 -0.00014 -0.00015 -0.00003 0.00001 2 2S 0.03477 -0.00014 0.00001 -0.00014 -0.00001 3 2PX 0.00001 -0.00009 0.00022 0.00002 0.00001 4 2PY -0.00014 -0.00010 0.00000 -0.00003 -0.00006 5 2PZ 0.00055 -0.00005 -0.00001 0.00001 0.00004 6 3S 0.00412 0.00314 0.00114 0.00109 -0.00097 7 3PX -0.00007 0.00111 0.00036 -0.00012 0.00000 8 3PY -0.00003 0.00076 0.00031 0.00033 0.00003 9 3PZ -0.00025 0.00021 -0.00031 0.00010 -0.00023 10 4XX -0.00836 -0.00030 -0.00067 -0.00005 0.00001 11 4YY -0.00837 -0.00048 -0.00014 -0.00005 0.00009 12 4ZZ -0.00835 -0.00014 0.00003 -0.00009 -0.00003 13 4XY -0.00006 -0.00023 -0.00015 0.00001 -0.00004 14 4XZ 0.00000 -0.00007 0.00016 -0.00001 0.00005 15 4YZ -0.00004 -0.00018 -0.00002 0.00001 -0.00002 16 2 C 1S 0.00000 0.99306 0.00059 -0.00020 -0.00260 17 2S 0.00004 0.04971 -0.00022 -0.00002 -0.00031 18 2PX -0.00014 -0.00027 0.00008 0.00010 0.00014 19 2PY -0.00025 -0.00041 0.00003 -0.00005 -0.00014 20 2PZ -0.00011 -0.00015 -0.00009 -0.00001 0.00010 21 3S -0.00005 -0.01897 0.00051 -0.00126 0.00443 22 3PX 0.00001 0.00141 -0.00094 0.00034 -0.00182 23 3PY 0.00010 -0.00053 0.00007 0.00012 0.00112 24 3PZ 0.00017 0.00053 0.00067 0.00032 -0.00063 25 4XX 0.00002 -0.00887 0.00004 0.00003 -0.00021 26 4YY 0.00015 -0.00887 0.00001 -0.00001 -0.00036 27 4ZZ -0.00001 -0.00881 -0.00007 -0.00001 -0.00005 28 4XY 0.00009 0.00010 0.00007 0.00000 0.00016 29 4XZ 0.00004 -0.00005 0.00005 -0.00002 -0.00004 30 4YZ 0.00007 0.00002 0.00000 -0.00002 0.00010 31 3 C 1S 0.00001 0.00236 -0.00004 0.08162 0.98943 32 2S 0.00008 -0.00018 -0.00001 0.00345 0.04943 33 2PX 0.00000 -0.00007 -0.00001 0.00034 0.00007 34 2PY 0.00001 0.00013 0.00003 0.00009 -0.00027 35 2PZ 0.00000 -0.00002 0.00003 -0.00001 0.00006 36 3S -0.00024 0.00493 -0.00034 0.00543 -0.01676 37 3PX 0.00007 0.00191 -0.00007 -0.00230 0.00145 38 3PY 0.00017 -0.00263 0.00036 -0.00168 0.00284 39 3PZ -0.00003 0.00045 -0.00035 0.00018 -0.00055 40 4XX 0.00000 -0.00028 0.00003 -0.00110 -0.00906 41 4YY -0.00005 -0.00026 0.00001 -0.00099 -0.00928 42 4ZZ 0.00001 -0.00020 -0.00003 -0.00095 -0.00947 43 4XY 0.00000 0.00014 0.00000 0.00004 0.00007 44 4XZ 0.00000 -0.00004 -0.00002 -0.00001 0.00000 45 4YZ -0.00001 0.00002 0.00005 0.00001 -0.00004 46 4 C 1S 0.00000 -0.00002 -0.00003 0.98935 -0.08212 47 2S 0.00001 -0.00011 -0.00018 0.04930 -0.00476 48 2PX 0.00000 -0.00010 0.00002 0.00005 -0.00038 49 2PY -0.00001 -0.00001 0.00004 -0.00020 0.00002 50 2PZ -0.00001 -0.00002 0.00001 -0.00002 0.00000 51 3S 0.00019 -0.00020 0.00043 -0.01632 0.00822 52 3PX 0.00009 0.00041 -0.00019 -0.00196 0.00323 53 3PY -0.00007 0.00082 -0.00049 0.00243 -0.00143 54 3PZ 0.00004 -0.00003 0.00015 -0.00022 0.00023 55 4XX 0.00000 0.00008 0.00000 -0.00908 0.00045 56 4YY -0.00001 0.00002 0.00011 -0.00927 0.00053 57 4ZZ 0.00001 -0.00005 -0.00005 -0.00951 0.00060 58 4XY 0.00000 0.00002 -0.00001 0.00007 -0.00005 59 4XZ 0.00000 0.00002 -0.00001 0.00000 0.00002 60 4YZ 0.00000 -0.00004 0.00000 -0.00005 0.00002 61 5 C 1S 0.00000 -0.00005 0.00654 0.01021 -0.00129 62 2S 0.00007 -0.00006 -0.00019 0.00012 -0.00003 63 2PX -0.00002 -0.00009 -0.00021 -0.00016 0.00000 64 2PY 0.00001 0.00005 0.00024 -0.00024 -0.00004 65 2PZ 0.00000 -0.00002 0.00005 0.00003 0.00002 66 3S -0.00015 -0.00007 0.00488 0.00569 -0.00237 67 3PX -0.00019 -0.00023 0.00147 0.00222 -0.00126 68 3PY -0.00001 0.00046 -0.00220 0.00173 -0.00028 69 3PZ -0.00002 0.00001 -0.00026 -0.00034 0.00012 70 4XX -0.00007 -0.00006 -0.00026 -0.00031 0.00009 71 4YY -0.00001 -0.00001 -0.00034 -0.00061 0.00009 72 4ZZ 0.00000 -0.00007 -0.00019 -0.00028 0.00004 73 4XY 0.00003 0.00002 -0.00002 -0.00007 0.00004 74 4XZ 0.00001 0.00001 0.00000 -0.00001 0.00001 75 4YZ 0.00000 0.00001 0.00001 0.00006 -0.00003 76 6 C 1S 0.00003 -0.00067 0.99274 -0.00007 0.00005 77 2S 0.00021 -0.00035 0.04898 -0.00013 -0.00004 78 2PX 0.00029 -0.00002 0.00071 0.00001 -0.00002 79 2PY 0.00006 -0.00012 0.00009 -0.00006 0.00000 80 2PZ -0.00006 -0.00006 -0.00013 0.00003 0.00002 81 3S -0.00043 0.00133 -0.01265 -0.00134 0.00112 82 3PX -0.00020 0.00048 0.00128 -0.00020 0.00008 83 3PY 0.00008 0.00128 -0.00175 -0.00060 0.00061 84 3PZ 0.00014 0.00015 -0.00008 -0.00006 0.00001 85 4XX 0.00010 0.00010 -0.00895 0.00004 0.00003 86 4YY 0.00002 0.00001 -0.00924 0.00006 0.00001 87 4ZZ -0.00001 -0.00012 -0.00964 -0.00005 -0.00003 88 4XY 0.00000 0.00002 -0.00002 -0.00003 -0.00003 89 4XZ -0.00003 -0.00003 -0.00011 -0.00002 0.00001 90 4YZ 0.00000 0.00007 0.00001 -0.00001 0.00000 91 7 H 1S 0.00000 -0.00009 -0.00002 -0.00004 -0.00042 92 2S -0.00005 0.00022 -0.00008 0.00053 0.00135 93 8 H 1S 0.00000 -0.00005 -0.00001 -0.00043 0.00005 94 2S 0.00003 0.00005 0.00019 0.00133 0.00042 95 9 H 1S 0.00000 -0.00002 -0.00009 -0.00002 -0.00004 96 2S -0.00009 0.00000 0.00003 0.00046 -0.00019 97 10 H 1S -0.00001 0.00006 -0.00041 -0.00002 0.00001 98 2S 0.00006 0.00059 0.00176 0.00000 0.00012 99 11 H 1S 0.00031 -0.00019 0.00002 0.00000 0.00005 100 2S -0.00050 -0.00015 -0.00001 0.00003 0.00024 101 12 H 1S 0.00000 0.00004 0.00011 0.00005 -0.00012 102 2S -0.00004 0.00277 0.00044 0.00023 0.00008 103 13 H 1S -0.00003 0.00007 -0.00015 -0.00001 -0.00022 104 2S -0.00012 0.00278 -0.00014 -0.00001 0.00051 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.15824 -0.92924 -0.77831 -0.74658 -0.63953 1 1 N 1S 0.00006 -0.17535 0.07411 -0.00413 0.05644 2 2S 0.00018 0.36060 -0.15984 0.00984 -0.12445 3 2PX 0.00000 -0.02736 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3PZ -0.00023 0.00499 0.00149 0.00659 0.01050 25 4XX -0.00001 -0.00033 0.00413 -0.00107 -0.00047 26 4YY -0.00001 0.00742 -0.00466 -0.00054 -0.01055 27 4ZZ -0.00005 -0.00474 -0.00132 -0.00151 0.00274 28 4XY 0.00000 0.00755 -0.00838 -0.00257 0.00146 29 4XZ 0.00004 0.00203 0.00082 -0.00010 -0.00225 30 4YZ 0.00000 0.00444 -0.00358 0.00027 -0.00143 31 3 C 1S 0.00047 -0.03294 -0.11581 -0.08399 0.04610 32 2S 0.00004 0.05909 0.22345 0.16267 -0.08934 33 2PX 0.00006 0.00084 -0.07295 0.04114 0.15681 34 2PY 0.00002 -0.03127 -0.02597 -0.03335 -0.06822 35 2PZ -0.00002 0.00343 0.00686 0.01011 0.01771 36 3S -0.00247 0.05695 0.14780 0.12638 -0.10214 37 3PX 0.00025 -0.00483 -0.00392 0.01204 0.03935 38 3PY 0.00124 -0.01821 0.00320 -0.00358 -0.00630 39 3PZ -0.00012 0.00280 0.00062 0.00019 0.00258 40 4XX 0.00009 0.00121 0.00558 0.00078 -0.00400 41 4YY 0.00004 0.00311 -0.00151 0.00429 0.00555 42 4ZZ -0.00001 -0.00407 -0.01175 -0.00792 0.00465 43 4XY 0.00002 -0.00182 0.00417 -0.00501 -0.00834 44 4XZ -0.00001 0.00035 -0.00021 0.00109 0.00188 45 4YZ 0.00000 -0.00129 -0.00238 -0.00290 -0.00112 46 4 C 1S -0.01064 -0.02558 -0.14095 0.00011 0.10146 47 2S -0.00096 0.04969 0.27301 0.00122 -0.20624 48 2PX 0.00003 0.01580 0.05220 0.06622 -0.05266 49 2PY 0.00028 -0.01842 -0.03479 0.05301 -0.08691 50 2PZ -0.00003 0.00100 0.00302 -0.00396 0.01362 51 3S 0.00702 -0.00457 0.19366 -0.00206 -0.13541 52 3PX 0.00063 -0.00702 0.00290 0.00310 0.02026 53 3PY -0.00341 0.01327 -0.00470 0.01442 -0.04476 54 3PZ 0.00031 -0.00220 0.00030 -0.00068 0.00637 55 4XX -0.00019 0.00090 0.00391 0.00602 -0.00333 56 4YY -0.00032 0.00130 0.00219 -0.00801 0.00596 57 4ZZ -0.00010 -0.00283 -0.01486 0.00042 0.00862 58 4XY -0.00015 -0.00082 0.00058 -0.00202 0.00336 59 4XZ 0.00005 -0.00009 0.00016 0.00040 -0.00028 60 4YZ 0.00005 -0.00035 -0.00274 0.00079 0.00111 61 5 C 1S 0.99272 -0.03711 -0.10249 0.10021 -0.07075 62 2S 0.04981 0.06607 0.19633 -0.19472 0.14377 63 2PX 0.00031 0.03668 0.04298 -0.03869 0.00729 64 2PY 0.00001 -0.01506 0.04119 0.06095 -0.12359 65 2PZ -0.00008 -0.00567 -0.01086 0.00947 0.00315 66 3S -0.01805 0.07675 0.12424 -0.13578 0.07937 67 3PX -0.00422 0.03382 -0.00144 0.00443 -0.03784 68 3PY -0.00057 0.00667 0.00837 0.00457 -0.02368 69 3PZ 0.00080 -0.00378 -0.00042 0.00169 0.00585 70 4XX -0.00924 0.00304 0.00136 -0.00223 0.00216 71 4YY -0.00919 0.00095 0.00458 -0.00066 -0.00511 72 4ZZ -0.00953 -0.00489 -0.01080 0.00985 -0.00582 73 4XY -0.00011 -0.00271 0.00496 0.00550 -0.00677 74 4XZ -0.00002 -0.00126 -0.00195 0.00204 -0.00042 75 4YZ 0.00000 0.00015 -0.00155 -0.00058 0.00143 76 6 C 1S -0.00701 -0.09246 -0.02053 0.12392 -0.05221 77 2S -0.00093 0.18182 0.03857 -0.24984 0.10403 78 2PX 0.00021 0.09451 -0.08995 0.02740 -0.14545 79 2PY -0.00031 0.02903 0.06494 -0.03163 0.06609 80 2PZ -0.00003 -0.01254 0.01146 0.00387 0.02551 81 3S 0.00767 0.04344 0.03730 -0.16637 0.12078 82 3PX -0.00033 -0.01380 -0.01149 0.01774 -0.03122 83 3PY 0.00357 -0.03356 0.01867 0.00761 0.02409 84 3PZ -0.00001 0.00059 0.00261 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-0.00128 0.00920 0.02709 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.60024 -0.53559 -0.48502 -0.44810 -0.44451 1 1 N 1S -0.02827 -0.01521 -0.03152 -0.01454 0.01923 2 2S 0.06360 0.03561 0.06788 0.03413 -0.04679 3 2PX 0.22023 -0.19637 0.15961 -0.26005 0.03520 4 2PY 0.03187 0.25499 -0.01002 -0.12434 -0.23387 5 2PZ 0.01095 0.02784 -0.05682 -0.04338 0.11841 6 3S 0.07649 0.04818 0.11905 0.05457 -0.06902 7 3PX 0.10511 -0.09152 0.07377 -0.11212 0.01185 8 3PY 0.01102 0.12444 -0.00260 -0.06254 -0.11294 9 3PZ 0.00559 0.01148 -0.03022 -0.02209 0.07623 10 4XX -0.00447 -0.00224 -0.00344 -0.00124 -0.00474 11 4YY 0.00418 -0.00764 0.00452 -0.00111 0.00270 12 4ZZ -0.00090 0.00061 -0.00617 -0.00204 0.00565 13 4XY -0.00595 0.00238 -0.01400 0.00052 -0.01101 14 4XZ 0.00683 -0.00519 0.00220 -0.00508 0.00122 15 4YZ 0.00170 0.00734 -0.00177 -0.00315 -0.00133 16 2 C 1S -0.01400 0.00916 0.05130 -0.00052 0.00106 17 2S 0.03276 -0.01850 -0.10404 0.00164 -0.00556 18 2PX 0.05290 -0.15966 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0.00029 0.00002 0.00000 93 8 H 1S 0.00012 0.00007 0.00018 -0.00001 0.00000 94 2S 0.00189 0.00076 0.00242 -0.00011 0.00000 95 9 H 1S -0.00491 -0.00002 -0.00132 -0.00003 0.00015 96 2S -0.02018 -0.00320 -0.00467 -0.00024 0.00140 97 10 H 1S 0.04094 0.00142 0.04228 0.00000 -0.00160 98 2S 0.03474 -0.00024 0.03500 0.00000 -0.00369 99 11 H 1S -0.00485 -0.00346 0.00047 -0.00008 0.00010 100 2S -0.00561 -0.00572 -0.00066 -0.00021 -0.00010 101 12 H 1S 0.00005 0.00021 -0.00007 0.00000 0.00000 102 2S 0.00044 0.00164 -0.00035 0.00001 0.00002 103 13 H 1S -0.00001 0.00018 -0.00005 0.00002 0.00000 104 2S 0.00042 0.00162 0.00038 0.00220 -0.00005 86 87 88 89 90 86 4YY 0.00218 87 4ZZ 0.00002 0.00123 88 4XY 0.00000 0.00000 0.00139 89 4XZ 0.00000 0.00000 0.00000 0.00185 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00034 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00003 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00003 0.00000 0.00002 0.00000 0.00000 96 2S -0.00070 0.00005 -0.00001 0.00001 0.00000 97 10 H 1S 0.00673 -0.00071 0.00148 0.00000 0.00000 98 2S 0.00630 -0.00042 0.00034 0.00000 0.00000 99 11 H 1S -0.00001 0.00000 0.00012 -0.00001 0.00000 100 2S 0.00004 0.00007 0.00027 -0.00002 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 -0.00001 -0.00001 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00004 0.00000 -0.00009 0.00001 91 92 93 94 95 91 7 H 1S 0.21557 92 2S 0.11269 0.15404 93 8 H 1S -0.00002 -0.00117 0.21771 94 2S -0.00101 -0.00590 0.11655 0.16701 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00066 0.21559 96 2S 0.00000 -0.00017 -0.00068 -0.00393 0.11435 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00002 0.00000 -0.00016 -0.00086 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00015 0.00000 0.00002 0.00000 101 12 H 1S -0.00001 -0.00053 0.00000 0.00000 0.00000 102 2S -0.00056 -0.00202 0.00000 -0.00016 0.00000 103 13 H 1S 0.00000 0.00024 0.00000 0.00000 0.00000 104 2S 0.00025 0.00271 0.00000 -0.00008 0.00000 96 97 98 99 100 96 2S 0.15935 97 10 H 1S -0.00072 0.21767 98 2S -0.00412 0.11130 0.15362 99 11 H 1S 0.00000 -0.00003 -0.00141 0.21003 100 2S -0.00015 -0.00096 -0.00439 0.07307 0.07536 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00030 102 2S 0.00001 0.00000 -0.00022 -0.00034 -0.00123 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00014 104 2S -0.00002 0.00000 0.00014 -0.00033 -0.00106 101 102 103 104 101 12 H 1S 0.21897 102 2S 0.11538 0.15984 103 13 H 1S -0.00063 -0.00991 0.21782 104 2S -0.01105 -0.03653 0.12635 0.21254 Gross orbital populations: 1 1 1 N 1S 1.99156 2 2S 0.76600 3 2PX 0.78269 4 2PY 0.77734 5 2PZ 0.99030 6 3S 0.84457 7 3PX 0.34321 8 3PY 0.35596 9 3PZ 0.69839 10 4XX 0.00766 11 4YY 0.01189 12 4ZZ -0.02385 13 4XY 0.01320 14 4XZ 0.00586 15 4YZ 0.00392 16 2 C 1S 1.99200 17 2S 0.68806 18 2PX 0.71665 19 2PY 0.64232 20 2PZ 0.72367 21 3S 0.53708 22 3PX 0.29502 23 3PY 0.18913 24 3PZ 0.31109 25 4XX 0.00361 26 4YY 0.00017 27 4ZZ 0.00720 28 4XY 0.01151 29 4XZ 0.01171 30 4YZ 0.00797 31 3 C 1S 1.99179 32 2S 0.70114 33 2PX 0.75104 34 2PY 0.70818 35 2PZ 0.60753 36 3S 0.52834 37 3PX 0.19475 38 3PY 0.22059 39 3PZ 0.44970 40 4XX 0.00195 41 4YY 0.00934 42 4ZZ -0.02367 43 4XY 0.01291 44 4XZ 0.00618 45 4YZ 0.00181 46 4 C 1S 1.99184 47 2S 0.71114 48 2PX 0.76957 49 2PY 0.73107 50 2PZ 0.56426 51 3S 0.49382 52 3PX 0.17796 53 3PY 0.22066 54 3PZ 0.41638 55 4XX 0.00403 56 4YY 0.00538 57 4ZZ -0.02409 58 4XY 0.01446 59 4XZ 0.00658 60 4YZ 0.00436 61 5 C 1S 1.99173 62 2S 0.69351 63 2PX 0.73607 64 2PY 0.73022 65 2PZ 0.64276 66 3S 0.50356 67 3PX 0.22731 68 3PY 0.16168 69 3PZ 0.49410 70 4XX 0.01434 71 4YY -0.00023 72 4ZZ -0.02387 73 4XY 0.01064 74 4XZ 0.00246 75 4YZ 0.00572 76 6 C 1S 1.99171 77 2S 0.71795 78 2PX 0.69606 79 2PY 0.77649 80 2PZ 0.57101 81 3S 0.41757 82 3PX 0.11358 83 3PY 0.22966 84 3PZ 0.39958 85 4XX 0.00608 86 4YY 0.01478 87 4ZZ -0.02577 88 4XY 0.01265 89 4XZ 0.01440 90 4YZ 0.00302 91 7 H 1S 0.53147 92 2S 0.34470 93 8 H 1S 0.53373 94 2S 0.34548 95 9 H 1S 0.53152 96 2S 0.35059 97 10 H 1S 0.53401 98 2S 0.32964 99 11 H 1S 0.51335 100 2S 0.17033 101 12 H 1S 0.53540 102 2S 0.32322 103 13 H 1S 0.53234 104 2S 0.34056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.839955 0.294998 -0.013350 -0.023854 -0.042801 0.344090 2 C 0.294998 4.903308 0.367195 -0.030478 -0.030187 -0.027950 3 C -0.013350 0.367195 4.979607 0.663257 -0.027732 -0.045597 4 C -0.023854 -0.030478 0.663257 4.765668 0.445667 -0.027017 5 C -0.042801 -0.030187 -0.027732 0.445667 4.919027 0.631491 6 C 0.344090 -0.027950 -0.045597 -0.027017 0.631491 4.762246 7 H 0.002903 -0.052286 0.362779 -0.028992 0.004402 0.000686 8 H -0.000034 0.006726 -0.051464 0.362324 -0.048387 0.005979 9 H 0.004599 0.000043 0.005683 -0.040487 0.367820 -0.047863 10 H -0.054892 0.004557 0.000159 0.004894 -0.039678 0.367471 11 H 0.320866 -0.035630 0.004207 0.000535 0.004825 -0.032135 12 H -0.039375 0.370796 -0.024413 0.001886 0.001057 0.002587 13 H -0.064397 0.366108 -0.058762 -0.005985 0.004494 0.004782 7 8 9 10 11 12 1 N 0.002903 -0.000034 0.004599 -0.054892 0.320866 -0.039375 2 C -0.052286 0.006726 0.000043 0.004557 -0.035630 0.370796 3 C 0.362779 -0.051464 0.005683 0.000159 0.004207 -0.024413 4 C -0.028992 0.362324 -0.040487 0.004894 0.000535 0.001886 5 C 0.004402 -0.048387 0.367820 -0.039678 0.004825 0.001057 6 C 0.000686 0.005979 -0.047863 0.367471 -0.032135 0.002587 7 H 0.594978 -0.008085 -0.000171 0.000017 -0.000160 -0.003119 8 H -0.008085 0.617824 -0.005278 -0.000170 0.000016 -0.000161 9 H -0.000171 -0.005278 0.603650 -0.005718 -0.000159 0.000012 10 H 0.000017 -0.000170 -0.005718 0.593890 -0.006790 -0.000228 11 H -0.000160 0.000016 -0.000159 -0.006790 0.431524 -0.001881 12 H -0.003119 -0.000161 0.000012 -0.000228 -0.001881 0.609578 13 H 0.003211 -0.000083 -0.000016 0.000142 -0.001537 -0.058117 13 1 N -0.064397 2 C 0.366108 3 C -0.058762 4 C -0.005985 5 C 0.004494 6 C 0.004782 7 H 0.003211 8 H -0.000083 9 H -0.000016 10 H 0.000142 11 H -0.001537 12 H -0.058117 13 H 0.683058 Mulliken atomic charges: 1 1 N -0.568708 2 C -0.137199 3 C -0.161569 4 C -0.087420 5 C -0.189997 6 C 0.061229 7 H 0.123836 8 H 0.120794 9 H 0.117885 10 H 0.136347 11 H 0.316319 12 H 0.141378 13 H 0.127103 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.252389 2 C 0.131282 3 C -0.037732 4 C 0.033374 5 C -0.072112 6 C 0.197577 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.537493 2 C 0.402853 3 C -0.142051 4 C 0.167069 5 C -0.313227 6 C 0.355249 7 H 0.010215 8 H 0.002743 9 H 0.024218 10 H 0.016519 11 H 0.180186 12 H -0.056516 13 H -0.109765 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.357306 2 C 0.236571 3 C -0.131836 4 C 0.169812 5 C -0.289010 6 C 0.371768 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 482.1510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0669 Y= -1.1416 Z= 0.3468 Tot= 1.6005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3418 YY= -30.8992 ZZ= -39.5087 XY= -1.2479 XZ= 0.1577 YZ= -0.6943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9081 YY= 3.3507 ZZ= -5.2588 XY= -1.2479 XZ= 0.1577 YZ= -0.6943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2896 YYY= -10.9967 ZZZ= 0.4409 XYY= 3.2459 XXY= -2.6432 XXZ= -0.3366 XZZ= 2.2680 YZZ= -0.8530 YYZ= -1.2500 XYZ= 0.0214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.4644 YYYY= -257.9358 ZZZZ= -53.2427 XXXY= -8.0326 XXXZ= -4.3557 YYYX= -8.6236 YYYZ= -1.7502 ZZZX= 1.0151 ZZZY= 0.2025 XXYY= -87.5994 XXZZ= -63.2184 YYZZ= -62.3954 XXYZ= -0.9929 YYXZ= -0.1635 ZZXY= -0.7829 N-N= 2.222112214803D+02 E-N=-1.022673914005D+03 KE= 2.469918436129D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.34472 21.95723 2 (A)--O -10.21777 15.88642 3 (A)--O -10.21325 15.88109 4 (A)--O -10.17501 15.87957 5 (A)--O -10.17013 15.88162 6 (A)--O -10.15824 15.87986 7 (A)--O -0.92924 1.78731 8 (A)--O -0.77831 1.60628 9 (A)--O -0.74658 1.56915 10 (A)--O -0.63953 1.55867 11 (A)--O -0.60024 1.48981 12 (A)--O -0.53559 1.13037 13 (A)--O -0.48502 1.35780 14 (A)--O -0.44810 1.44504 15 (A)--O -0.44451 1.13682 16 (A)--O -0.42605 1.18120 17 (A)--O -0.40916 1.24583 18 (A)--O -0.35197 1.41000 19 (A)--O -0.33473 1.36159 20 (A)--O -0.31690 1.20079 21 (A)--O -0.26774 1.26857 22 (A)--O -0.16895 1.38088 23 (A)--V 0.00001 1.40601 24 (A)--V 0.07815 0.99623 25 (A)--V 0.10155 1.33543 26 (A)--V 0.13156 1.04403 27 (A)--V 0.14132 1.02667 28 (A)--V 0.15293 1.37438 29 (A)--V 0.17182 1.25423 30 (A)--V 0.18857 1.12350 31 (A)--V 0.19543 1.19095 32 (A)--V 0.22949 1.59629 33 (A)--V 0.25315 1.59158 34 (A)--V 0.29187 1.75768 35 (A)--V 0.33606 1.41239 36 (A)--V 0.42536 1.86317 37 (A)--V 0.45790 1.48314 38 (A)--V 0.51544 1.91287 39 (A)--V 0.54252 2.02048 40 (A)--V 0.56137 2.29126 41 (A)--V 0.58078 2.20937 42 (A)--V 0.59683 1.92286 43 (A)--V 0.60328 2.11600 44 (A)--V 0.61470 2.15165 45 (A)--V 0.62570 2.09120 46 (A)--V 0.65391 2.25097 47 (A)--V 0.66542 2.19450 48 (A)--V 0.70791 2.29689 49 (A)--V 0.73420 2.48653 50 (A)--V 0.76520 2.56107 51 (A)--V 0.80679 2.49053 52 (A)--V 0.83639 2.59747 53 (A)--V 0.85109 2.71597 54 (A)--V 0.86976 2.79561 55 (A)--V 0.88698 2.64729 56 (A)--V 0.89456 2.67480 57 (A)--V 0.92537 2.73089 58 (A)--V 0.93985 2.65725 59 (A)--V 0.95113 2.51715 60 (A)--V 0.98542 2.67302 61 (A)--V 1.05668 2.23318 62 (A)--V 1.06479 2.22843 63 (A)--V 1.16152 2.24087 64 (A)--V 1.19256 2.37084 65 (A)--V 1.21789 2.36309 66 (A)--V 1.32385 2.39193 67 (A)--V 1.39379 2.50495 68 (A)--V 1.44115 2.57302 69 (A)--V 1.48824 2.68743 70 (A)--V 1.51759 2.67936 71 (A)--V 1.56387 2.70900 72 (A)--V 1.58439 2.70977 73 (A)--V 1.64111 2.71739 74 (A)--V 1.76345 3.12854 75 (A)--V 1.82633 3.10691 76 (A)--V 1.85266 3.16421 77 (A)--V 1.91059 3.18038 78 (A)--V 1.96952 3.41108 79 (A)--V 1.98704 3.56478 80 (A)--V 2.00625 3.32191 81 (A)--V 2.05941 3.65144 82 (A)--V 2.10248 3.49866 83 (A)--V 2.18931 3.51194 84 (A)--V 2.20986 3.52023 85 (A)--V 2.23999 3.54018 86 (A)--V 2.27114 3.63065 87 (A)--V 2.37073 3.76912 88 (A)--V 2.38319 3.72931 89 (A)--V 2.43713 3.83142 90 (A)--V 2.55187 3.91184 91 (A)--V 2.57474 4.00851 92 (A)--V 2.60944 4.20599 93 (A)--V 2.64736 4.14316 94 (A)--V 2.70377 4.43147 95 (A)--V 2.75106 4.63136 96 (A)--V 2.76189 4.48791 97 (A)--V 2.96605 4.84945 98 (A)--V 3.23806 4.99627 99 (A)--V 3.91513 10.20073 100 (A)--V 4.11469 10.16127 101 (A)--V 4.14660 10.19782 102 (A)--V 4.27844 10.10324 103 (A)--V 4.35780 10.21723 104 (A)--V 4.56878 10.23124 Total kinetic energy from orbitals= 2.469918436129D+02 Exact polarizability: 69.110 0.322 65.728 -0.646 -0.861 28.513 Approx polarizability: 108.884 -1.784 101.002 -3.783 0.566 41.812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000318 -0.000006316 0.000006526 2 6 -0.000006112 0.000006221 -0.000001182 3 6 0.000004168 0.000003150 -0.000003242 4 6 -0.000003224 -0.000004514 0.000011841 5 6 -0.000003662 0.000001536 -0.000011281 6 6 0.000009075 0.000004780 -0.000001191 7 1 0.000000550 0.000001952 0.000001883 8 1 -0.000000765 0.000003361 0.000000151 9 1 -0.000000640 0.000000374 -0.000000979 10 1 -0.000001287 -0.000003964 0.000001350 11 1 -0.000001084 -0.000000877 -0.000001325 12 1 0.000002067 0.000001272 -0.000001831 13 1 0.000001232 -0.000006974 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011841 RMS 0.000004304 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000000( 1) -0.000006( 14) 0.000007( 27) 2 C -0.000006( 2) 0.000006( 15) -0.000001( 28) 3 C 0.000004( 3) 0.000003( 16) -0.000003( 29) 4 C -0.000003( 4) -0.000005( 17) 0.000012( 30) 5 C -0.000004( 5) 0.000002( 18) -0.000011( 31) 6 C 0.000009( 6) 0.000005( 19) -0.000001( 32) 7 H 0.000001( 7) 0.000002( 20) 0.000002( 33) 8 H -0.000001( 8) 0.000003( 21) 0.000000( 34) 9 H -0.000001( 9) 0.000000( 22) -0.000001( 35) 10 H -0.000001( 10) -0.000004( 23) 0.000001( 36) 11 H -0.000001( 11) -0.000001( 24) -0.000001( 37) 12 H 0.000002( 12) 0.000001( 25) -0.000002( 38) 13 H 0.000001( 13) -0.000007( 26) -0.000001( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000011841 RMS 0.000004304 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.2112214803 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 222.2112214803 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -249.451009011 A.U. after 10 cycles Convg = 0.2987D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 104 NOA= 22 NOB= 22 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 54.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34565 -10.22049 -10.21195 -10.17423 -10.17009 Alpha occ. eigenvalues -- -10.15637 -0.93005 -0.77784 -0.74684 -0.63983 Alpha occ. eigenvalues -- -0.59979 -0.53580 -0.48505 -0.44774 -0.44576 Alpha occ. eigenvalues -- -0.42658 -0.40869 -0.35133 -0.33454 -0.31681 Alpha occ. eigenvalues -- -0.26747 -0.16876 Alpha virt. eigenvalues -- 0.00049 0.07603 0.10196 0.12983 0.14197 Alpha virt. eigenvalues -- 0.15262 0.17137 0.18679 0.19809 0.22908 Alpha virt. eigenvalues -- 0.25287 0.29226 0.33773 0.42516 0.45825 Alpha virt. eigenvalues -- 0.51527 0.54323 0.56144 0.57929 0.59725 Alpha virt. eigenvalues -- 0.60477 0.61563 0.62487 0.65528 0.66697 Alpha virt. eigenvalues -- 0.70896 0.73304 0.76420 0.80487 0.83625 Alpha virt. eigenvalues -- 0.85325 0.86982 0.88667 0.89396 0.92334 Alpha virt. eigenvalues -- 0.93980 0.95155 0.98552 1.05717 1.06634 Alpha virt. eigenvalues -- 1.16259 1.19359 1.21731 1.32391 1.39405 Alpha virt. eigenvalues -- 1.44088 1.48829 1.51858 1.56389 1.58425 Alpha virt. eigenvalues -- 1.64094 1.76324 1.82529 1.85308 1.91031 Alpha virt. eigenvalues -- 1.96970 1.98724 2.00623 2.05944 2.10198 Alpha virt. eigenvalues -- 2.18958 2.20933 2.24071 2.27131 2.37064 Alpha virt. eigenvalues -- 2.38205 2.43644 2.55199 2.57474 2.60975 Alpha virt. eigenvalues -- 2.64819 2.70390 2.75108 2.76196 2.96654 Alpha virt. eigenvalues -- 3.23872 3.91403 4.11589 4.14686 4.27860 Alpha virt. eigenvalues -- 4.35731 4.56911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.842839 0.297637 -0.013538 -0.023920 -0.042467 0.340564 2 C 0.297637 4.904243 0.366776 -0.029546 -0.030631 -0.027724 3 C -0.013538 0.366776 4.984586 0.662287 -0.027888 -0.045736 4 C -0.023920 -0.029546 0.662287 4.760967 0.447183 -0.027692 5 C -0.042467 -0.030631 -0.027888 0.447183 4.911812 0.632465 6 C 0.340564 -0.027724 -0.045736 -0.027692 0.632465 4.766538 7 H 0.002923 -0.053779 0.361918 -0.028388 0.004433 0.000682 8 H -0.000036 0.006720 -0.051651 0.363626 -0.046889 0.005942 9 H 0.004523 0.000045 0.005615 -0.039350 0.369310 -0.046783 10 H -0.055275 0.004554 0.000159 0.004876 -0.038098 0.367733 11 H 0.320398 -0.036203 0.004232 0.000537 0.004811 -0.032439 12 H -0.039782 0.368527 -0.024527 0.001831 0.001080 0.002546 13 H -0.065070 0.363981 -0.059302 -0.006110 0.004579 0.005015 7 8 9 10 11 12 1 N 0.002923 -0.000036 0.004523 -0.055275 0.320398 -0.039782 2 C -0.053779 0.006720 0.000045 0.004554 -0.036203 0.368527 3 C 0.361918 -0.051651 0.005615 0.000159 0.004232 -0.024527 4 C -0.028388 0.363626 -0.039350 0.004876 0.000537 0.001831 5 C 0.004433 -0.046889 0.369310 -0.038098 0.004811 0.001080 6 C 0.000682 0.005942 -0.046783 0.367733 -0.032439 0.002546 7 H 0.600936 -0.008055 -0.000169 0.000017 -0.000163 -0.003110 8 H -0.008055 0.607706 -0.005149 -0.000167 0.000016 -0.000162 9 H -0.000169 -0.005149 0.588587 -0.005580 -0.000158 0.000012 10 H 0.000017 -0.000167 -0.005580 0.588582 -0.006787 -0.000231 11 H -0.000163 0.000016 -0.000158 -0.006787 0.437188 -0.001873 12 H -0.003110 -0.000162 0.000012 -0.000231 -0.001873 0.623734 13 H 0.003308 -0.000083 -0.000015 0.000142 -0.001580 -0.060383 13 1 N -0.065070 2 C 0.363981 3 C -0.059302 4 C -0.006110 5 C 0.004579 6 C 0.005015 7 H 0.003308 8 H -0.000083 9 H -0.000015 10 H 0.000142 11 H -0.001580 12 H -0.060383 13 H 0.693255 Mulliken atomic charges: 1 1 N -0.568796 2 C -0.134600 3 C -0.162930 4 C -0.086302 5 C -0.189702 6 C 0.058891 7 H 0.119448 8 H 0.128181 9 H 0.129114 10 H 0.140074 11 H 0.312021 12 H 0.132338 13 H 0.122263 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.256775 2 C 0.120000 3 C -0.043482 4 C 0.041879 5 C -0.060588 6 C 0.198965 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.535469 2 C 0.410316 3 C -0.148003 4 C 0.173424 5 C -0.311092 6 C 0.350785 7 H 0.006581 8 H 0.008946 9 H 0.032860 10 H 0.019695 11 H 0.174736 12 H -0.065629 13 H -0.117151 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.360733 2 C 0.227536 3 C -0.141422 4 C 0.182370 5 C -0.278232 6 C 0.370480 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 482.1378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7352 Y= -1.1432 Z= 0.3498 Tot= 1.4035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2853 YY= -30.9082 ZZ= -39.5384 XY= -1.3018 XZ= 0.1411 YZ= -0.7011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9587 YY= 3.3358 ZZ= -5.2944 XY= -1.3018 XZ= 0.1411 YZ= -0.7011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4476 YYY= -11.0338 ZZZ= 0.4016 XYY= 2.6433 XXY= -2.6587 XXZ= -0.3015 XZZ= 2.0041 YZZ= -0.8607 YYZ= -1.2418 XYZ= 0.0452 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -287.8797 YYYY= -257.9412 ZZZZ= -53.3904 XXXY= -8.1519 XXXZ= -4.4586 YYYX= -8.9213 YYYZ= -1.7673 ZZZX= 0.8974 ZZZY= 0.1878 XXYY= -87.4267 XXZZ= -63.3225 YYZZ= -62.4208 XXYZ= -1.0371 YYXZ= -0.1118 ZZXY= -0.8411 N-N= 2.222112214803D+02 E-N=-1.022673509719D+03 KE= 2.469927324684D+02 Exact polarizability: 69.021 0.356 65.795 -0.610 -0.862 28.588 Approx polarizability: 108.623 -1.722 101.225 -3.682 0.556 41.895 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001652862 0.000600738 -0.000462461 2 6 -0.000865490 -0.000429829 -0.000178844 3 6 0.000269665 -0.000005263 -0.000086400 4 6 -0.000226077 -0.000181069 -0.000001870 5 6 0.000242747 -0.000199005 -0.000064467 6 6 -0.001525422 0.000121799 0.000324631 7 1 -0.000009531 0.000102389 0.000019829 8 1 0.000043379 -0.000168093 0.000043528 9 1 0.000172822 0.000071426 -0.000000918 10 1 -0.000060375 0.000116899 -0.000027222 11 1 -0.000216201 -0.000019504 0.000202368 12 1 0.000336355 0.000025848 -0.000190529 13 1 0.000185266 -0.000036336 0.000422356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652862 RMS 0.000439542 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.2112214803 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 222.2112214803 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -249.452595536 A.U. after 10 cycles Convg = 0.2952D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 104 NOA= 22 NOB= 22 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 54.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34384 -10.21508 -10.21455 -10.17581 -10.17021 Alpha occ. eigenvalues -- -10.16012 -0.92846 -0.77885 -0.74635 -0.63924 Alpha occ. eigenvalues -- -0.60072 -0.53545 -0.48506 -0.44850 -0.44341 Alpha occ. eigenvalues -- -0.42543 -0.40967 -0.35252 -0.33491 -0.31700 Alpha occ. eigenvalues -- -0.26802 -0.16915 Alpha virt. eigenvalues -- -0.00050 0.07985 0.10105 0.13191 0.14114 Alpha virt. eigenvalues -- 0.15374 0.17224 0.18769 0.19581 0.23014 Alpha virt. eigenvalues -- 0.25348 0.29152 0.33435 0.42553 0.45753 Alpha virt. eigenvalues -- 0.51556 0.54175 0.56125 0.58223 0.59629 Alpha virt. eigenvalues -- 0.60175 0.61392 0.62659 0.65256 0.66389 Alpha virt. eigenvalues -- 0.70688 0.73536 0.76620 0.80861 0.83627 Alpha virt. eigenvalues -- 0.84868 0.86980 0.88724 0.89528 0.92724 Alpha virt. eigenvalues -- 0.94017 0.95065 0.98560 1.05618 1.06324 Alpha virt. eigenvalues -- 1.16040 1.19149 1.21854 1.32378 1.39351 Alpha virt. eigenvalues -- 1.44139 1.48817 1.51657 1.56381 1.58455 Alpha virt. eigenvalues -- 1.64130 1.76362 1.82733 1.85219 1.91086 Alpha virt. eigenvalues -- 1.96931 1.98682 2.00626 2.05936 2.10297 Alpha virt. eigenvalues -- 2.18898 2.21041 2.23925 2.27095 2.37080 Alpha virt. eigenvalues -- 2.38433 2.43781 2.55172 2.57473 2.60911 Alpha virt. eigenvalues -- 2.64651 2.70363 2.75103 2.76181 2.96556 Alpha virt. eigenvalues -- 3.23738 3.91620 4.11344 4.14633 4.27827 Alpha virt. eigenvalues -- 4.35827 4.56845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.837140 0.292319 -0.013150 -0.023797 -0.043123 0.347521 2 C 0.292319 4.902886 0.367493 -0.031374 -0.029766 -0.028163 3 C -0.013150 0.367493 4.974951 0.663979 -0.027548 -0.045480 4 C -0.023797 -0.031374 0.663979 4.770690 0.444097 -0.026311 5 C -0.043123 -0.029766 -0.027548 0.444097 4.926591 0.630381 6 C 0.347521 -0.028163 -0.045480 -0.026311 0.630381 4.758238 7 H 0.002883 -0.050828 0.363605 -0.029581 0.004371 0.000691 8 H -0.000033 0.006733 -0.051265 0.360913 -0.049930 0.006017 9 H 0.004678 0.000040 0.005753 -0.041659 0.366093 -0.048973 10 H -0.054501 0.004562 0.000158 0.004911 -0.041287 0.367186 11 H 0.321277 -0.035065 0.004182 0.000533 0.004837 -0.031833 12 H -0.038960 0.372834 -0.024287 0.001937 0.001037 0.002623 13 H -0.063738 0.368128 -0.058245 -0.005857 0.004408 0.004560 7 8 9 10 11 12 1 N 0.002883 -0.000033 0.004678 -0.054501 0.321277 -0.038960 2 C -0.050828 0.006733 0.000040 0.004562 -0.035065 0.372834 3 C 0.363605 -0.051265 0.005753 0.000158 0.004182 -0.024287 4 C -0.029581 0.360913 -0.041659 0.004911 0.000533 0.001937 5 C 0.004371 -0.049930 0.366093 -0.041287 0.004837 0.001037 6 C 0.000691 0.006017 -0.048973 0.367186 -0.031833 0.002623 7 H 0.589084 -0.008117 -0.000173 0.000017 -0.000157 -0.003126 8 H -0.008117 0.628148 -0.005411 -0.000174 0.000016 -0.000160 9 H -0.000173 -0.005411 0.619177 -0.005862 -0.000160 0.000012 10 H 0.000017 -0.000174 -0.005862 0.599249 -0.006793 -0.000225 11 H -0.000157 0.000016 -0.000160 -0.006793 0.425941 -0.001887 12 H -0.003126 -0.000160 0.000012 -0.000225 -0.001887 0.595769 13 H 0.003115 -0.000083 -0.000017 0.000141 -0.001497 -0.055911 13 1 N -0.063738 2 C 0.368128 3 C -0.058245 4 C -0.005857 5 C 0.004408 6 C 0.004560 7 H 0.003115 8 H -0.000083 9 H -0.000017 10 H 0.000141 11 H -0.001497 12 H -0.055911 13 H 0.673061 Mulliken atomic charges: 1 1 N -0.568516 2 C -0.139798 3 C -0.160147 4 C -0.088482 5 C -0.190161 6 C 0.063543 7 H 0.128215 8 H 0.113346 9 H 0.106502 10 H 0.132617 11 H 0.320604 12 H 0.150344 13 H 0.131934 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.247912 2 C 0.142480 3 C -0.031932 4 C 0.024864 5 C -0.083660 6 C 0.196160 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.539355 2 C 0.395453 3 C -0.136112 4 C 0.160728 5 C -0.315358 6 C 0.359674 7 H 0.013868 8 H -0.003468 9 H 0.015497 10 H 0.013359 11 H 0.185619 12 H -0.047475 13 H -0.102431 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.353736 2 C 0.245547 3 C -0.122243 4 C 0.157260 5 C -0.299861 6 C 0.373033 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 482.1688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3991 Y= -1.1401 Z= 0.3436 Tot= 1.8372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4033 YY= -30.8908 ZZ= -39.4796 XY= -1.1942 XZ= 0.1745 YZ= -0.6872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8546 YY= 3.3671 ZZ= -5.2217 XY= -1.1942 XZ= 0.1745 YZ= -0.6872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1354 YYY= -10.9603 ZZZ= 0.4793 XYY= 3.8498 XXY= -2.6284 XXZ= -0.3720 XZZ= 2.5317 YZZ= -0.8455 YYZ= -1.2583 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.1094 YYYY= -257.9393 ZZZZ= -53.0982 XXXY= -7.9165 XXXZ= -4.2489 YYYX= -8.3238 YYYZ= -1.7322 ZZZX= 1.1318 ZZZY= 0.2177 XXYY= -87.7805 XXZZ= -63.1200 YYZZ= -62.3710 XXYZ= -0.9474 YYXZ= -0.2155 ZZXY= -0.7252 N-N= 2.222112214803D+02 E-N=-1.022673750280D+03 KE= 2.469909395400D+02 Exact polarizability: 69.204 0.288 65.659 -0.681 -0.860 28.441 Approx polarizability: 109.164 -1.850 100.782 -3.882 0.577 41.734 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001650491 -0.000579734 0.000453716 2 6 0.000849256 0.000427798 0.000188512 3 6 -0.000258395 -0.000001533 0.000089256 4 6 0.000229078 0.000197814 -0.000003093 5 6 -0.000249965 0.000183282 0.000068767 6 6 0.001517898 -0.000126578 -0.000322442 7 1 0.000017397 -0.000094102 -0.000015319 8 1 -0.000060469 0.000177428 -0.000039150 9 1 -0.000209813 -0.000078441 0.000003779 10 1 0.000061152 -0.000120249 0.000019474 11 1 0.000231227 0.000006193 -0.000202485 12 1 -0.000308684 -0.000025322 0.000182662 13 1 -0.000168192 0.000033445 -0.000423674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650491 RMS 0.000436905 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.2112214803 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 222.2112214803 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -249.452645002 A.U. after 10 cycles Convg = 0.7017D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 104 NOA= 22 NOB= 22 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34355 -10.21831 -10.21210 -10.17731 -10.17196 Alpha occ. eigenvalues -- -10.15735 -0.92820 -0.77923 -0.74639 -0.63997 Alpha occ. eigenvalues -- -0.60037 -0.53476 -0.48565 -0.44819 -0.44510 Alpha occ. eigenvalues -- -0.42660 -0.40888 -0.35244 -0.33544 -0.31674 Alpha occ. eigenvalues -- -0.26870 -0.16887 Alpha virt. eigenvalues -- -0.00045 0.08079 0.10120 0.13011 0.14255 Alpha virt. eigenvalues -- 0.15332 0.16994 0.18739 0.19422 0.22951 Alpha virt. eigenvalues -- 0.25268 0.29236 0.33549 0.42502 0.45841 Alpha virt. eigenvalues -- 0.51398 0.54248 0.56187 0.58050 0.59504 Alpha virt. eigenvalues -- 0.60368 0.61443 0.62510 0.65399 0.66533 Alpha virt. eigenvalues -- 0.70667 0.73402 0.76468 0.80712 0.83783 Alpha virt. eigenvalues -- 0.84996 0.86902 0.88798 0.89368 0.92550 Alpha virt. eigenvalues -- 0.93976 0.95009 0.98551 1.05639 1.06441 Alpha virt. eigenvalues -- 1.16012 1.19321 1.21866 1.32303 1.39347 Alpha virt. eigenvalues -- 1.44166 1.48772 1.51767 1.56380 1.58457 Alpha virt. eigenvalues -- 1.64078 1.76283 1.82630 1.85266 1.91016 Alpha virt. eigenvalues -- 1.96884 1.98697 2.00577 2.05927 2.10238 Alpha virt. eigenvalues -- 2.18904 2.20955 2.23981 2.27125 2.37059 Alpha virt. eigenvalues -- 2.38336 2.43698 2.55138 2.57412 2.60917 Alpha virt. eigenvalues -- 2.64771 2.70413 2.75051 2.76177 2.96580 Alpha virt. eigenvalues -- 3.23788 3.91648 4.11377 4.14639 4.27806 Alpha virt. eigenvalues -- 4.35746 4.56814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.834675 0.296625 -0.013213 -0.024550 -0.043059 0.345983 2 C 0.296625 4.899186 0.367072 -0.029493 -0.030028 -0.028098 3 C -0.013213 0.367072 4.985985 0.662573 -0.027961 -0.045243 4 C -0.024550 -0.029493 0.662573 4.766543 0.446575 -0.026665 5 C -0.043059 -0.030028 -0.027961 0.446575 4.920486 0.631194 6 C 0.345983 -0.028098 -0.045243 -0.026665 0.631194 4.754763 7 H 0.002981 -0.052944 0.361012 -0.030478 0.004470 0.000673 8 H -0.000043 0.006799 -0.053335 0.360826 -0.048631 0.006038 9 H 0.004574 0.000045 0.005660 -0.041181 0.368070 -0.046561 10 H -0.053525 0.004500 0.000178 0.004819 -0.038962 0.368989 11 H 0.321549 -0.035239 0.004128 0.000552 0.004727 -0.031406 12 H -0.039478 0.370709 -0.024677 0.001974 0.001040 0.002603 13 H -0.063883 0.366159 -0.059530 -0.006066 0.004600 0.004595 7 8 9 10 11 12 1 N 0.002981 -0.000043 0.004574 -0.053525 0.321549 -0.039478 2 C -0.052944 0.006799 0.000045 0.004500 -0.035239 0.370709 3 C 0.361012 -0.053335 0.005660 0.000178 0.004128 -0.024677 4 C -0.030478 0.360826 -0.041181 0.004819 0.000552 0.001974 5 C 0.004470 -0.048631 0.368070 -0.038962 0.004727 0.001040 6 C 0.000673 0.006038 -0.046561 0.368989 -0.031406 0.002603 7 H 0.609508 -0.008369 -0.000173 0.000017 -0.000161 -0.003230 8 H -0.008369 0.629950 -0.005332 -0.000169 0.000016 -0.000164 9 H -0.000173 -0.005332 0.601243 -0.005581 -0.000157 0.000012 10 H 0.000017 -0.000169 -0.005581 0.579485 -0.006573 -0.000222 11 H -0.000161 0.000016 -0.000157 -0.006573 0.423596 -0.001845 12 H -0.003230 -0.000164 0.000012 -0.000222 -0.001845 0.611500 13 H 0.003333 -0.000083 -0.000016 0.000135 -0.001519 -0.058303 13 1 N -0.063883 2 C 0.366159 3 C -0.059530 4 C -0.006066 5 C 0.004600 6 C 0.004595 7 H 0.003333 8 H -0.000083 9 H -0.000016 10 H 0.000135 11 H -0.001519 12 H -0.058303 13 H 0.683760 Mulliken atomic charges: 1 1 N -0.568636 2 C -0.135295 3 C -0.162650 4 C -0.085427 5 C -0.192522 6 C 0.063136 7 H 0.113360 8 H 0.112498 9 H 0.119396 10 H 0.146909 11 H 0.322331 12 H 0.140081 13 H 0.126819 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.246305 2 C 0.131605 3 C -0.049290 4 C 0.027071 5 C -0.073126 6 C 0.210045 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.538067 2 C 0.402871 3 C -0.147852 4 C 0.179471 5 C -0.328424 6 C 0.363518 7 H 0.001919 8 H -0.004151 9 H 0.025633 10 H 0.025321 11 H 0.187419 12 H -0.057572 13 H -0.110086 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.350647 2 C 0.235213 3 C -0.145932 4 C 0.175320 5 C -0.302791 6 C 0.388839 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 482.1882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0652 Y= -1.4575 Z= 0.3510 Tot= 1.8390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3720 YY= -30.9123 ZZ= -39.5155 XY= -1.2270 XZ= 0.1528 YZ= -0.6672 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8946 YY= 3.3543 ZZ= -5.2489 XY= -1.2270 XZ= 0.1528 YZ= -0.6672 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3295 YYY= -12.7953 ZZZ= 0.4433 XYY= 3.1503 XXY= -3.1993 XXZ= -0.3195 XZZ= 2.2619 YZZ= -1.0356 YYZ= -1.1959 XYZ= 0.0311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.6413 YYYY= -258.2409 ZZZZ= -53.2646 XXXY= -7.8816 XXXZ= -4.3863 YYYX= -8.4363 YYYZ= -1.5376 ZZZX= 1.0070 ZZZY= 0.2384 XXYY= -87.6880 XXZZ= -63.2628 YYZZ= -62.4151 XXYZ= -0.9461 YYXZ= -0.1874 ZZXY= -0.7797 N-N= 2.222112214803D+02 E-N=-1.022665424167D+03 KE= 2.469898936976D+02 Exact polarizability: 69.143 0.393 65.822 -0.646 -0.886 28.522 Approx polarizability: 108.914 -1.549 101.219 -3.793 0.541 41.828 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000810130 0.000380883 0.000664704 2 6 -0.000193345 -0.000308263 -0.000121734 3 6 0.000276589 0.000081057 -0.000089343 4 6 -0.000187013 -0.000859710 0.000199064 5 6 -0.000509572 0.001022492 0.000120553 6 6 0.001225665 -0.000445833 -0.000387573 7 1 0.000114377 0.000206577 -0.000072371 8 1 -0.000192192 0.000147581 -0.000055793 9 1 0.000074352 -0.000063440 -0.000047789 10 1 0.000060713 0.000181139 -0.000035206 11 1 0.000020354 -0.000212084 -0.000202026 12 1 0.000071428 -0.000055144 0.000000552 13 1 0.000048775 -0.000075254 0.000026963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225665 RMS 0.000383694 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.2112214803 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 222.2112214803 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -249.450947472 A.U. after 10 cycles Convg = 0.7036D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 104 NOA= 22 NOB= 22 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 54.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34593 -10.21725 -10.21442 -10.17272 -10.16832 Alpha occ. eigenvalues -- -10.15917 -0.93031 -0.77746 -0.74678 -0.63910 Alpha occ. eigenvalues -- -0.60017 -0.53650 -0.48441 -0.44810 -0.44394 Alpha occ. eigenvalues -- -0.42554 -0.40941 -0.35149 -0.33405 -0.31701 Alpha occ. eigenvalues -- -0.26681 -0.16903 Alpha virt. eigenvalues -- 0.00041 0.07504 0.10183 0.13278 0.13937 Alpha virt. eigenvalues -- 0.15327 0.17332 0.18964 0.19730 0.22969 Alpha virt. eigenvalues -- 0.25369 0.29146 0.33657 0.42567 0.45741 Alpha virt. eigenvalues -- 0.51687 0.54241 0.56084 0.58098 0.59854 Alpha virt. eigenvalues -- 0.60292 0.61507 0.62628 0.65385 0.66549 Alpha virt. eigenvalues -- 0.70923 0.73432 0.76576 0.80645 0.83461 Alpha virt. eigenvalues -- 0.85208 0.87019 0.88586 0.89586 0.92537 Alpha virt. eigenvalues -- 0.94004 0.95235 0.98534 1.05684 1.06522 Alpha virt. eigenvalues -- 1.16299 1.19189 1.21713 1.32466 1.39407 Alpha virt. eigenvalues -- 1.44063 1.48871 1.51749 1.56396 1.58420 Alpha virt. eigenvalues -- 1.64145 1.76404 1.82632 1.85262 1.91101 Alpha virt. eigenvalues -- 1.97015 1.98713 2.00672 2.05953 2.10256 Alpha virt. eigenvalues -- 2.18953 2.21017 2.24015 2.27102 2.37085 Alpha virt. eigenvalues -- 2.38300 2.43725 2.55234 2.57535 2.60967 Alpha virt. eigenvalues -- 2.64702 2.70340 2.75160 2.76199 2.96630 Alpha virt. eigenvalues -- 3.23822 3.91377 4.11551 4.14684 4.27881 Alpha virt. eigenvalues -- 4.35813 4.56941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.845352 0.293290 -0.013468 -0.023169 -0.042523 0.342190 2 C 0.293290 4.907652 0.367208 -0.031460 -0.030351 -0.027803 3 C -0.013468 0.367208 4.973592 0.663875 -0.027500 -0.045963 4 C -0.023169 -0.031460 0.663875 4.765050 0.444729 -0.027370 5 C -0.042523 -0.030351 -0.027500 0.444729 4.917688 0.631614 6 C 0.342190 -0.027803 -0.045963 -0.027370 0.631614 4.770110 7 H 0.002826 -0.051630 0.364328 -0.027556 0.004336 0.000698 8 H -0.000026 0.006655 -0.049647 0.363673 -0.048133 0.005920 9 H 0.004625 0.000040 0.005706 -0.039784 0.367561 -0.049178 10 H -0.056289 0.004614 0.000139 0.004970 -0.040407 0.365712 11 H 0.320076 -0.036024 0.004286 0.000517 0.004926 -0.032878 12 H -0.039271 0.370875 -0.024147 0.001800 0.001074 0.002571 13 H -0.064908 0.366045 -0.057998 -0.005903 0.004386 0.004968 7 8 9 10 11 12 1 N 0.002826 -0.000026 0.004625 -0.056289 0.320076 -0.039271 2 C -0.051630 0.006655 0.000040 0.004614 -0.036024 0.370875 3 C 0.364328 -0.049647 0.005706 0.000139 0.004286 -0.024147 4 C -0.027556 0.363673 -0.039784 0.004970 0.000517 0.001800 5 C 0.004336 -0.048133 0.367561 -0.040407 0.004926 0.001074 6 C 0.000698 0.005920 -0.049178 0.365712 -0.032878 0.002571 7 H 0.580852 -0.007812 -0.000168 0.000017 -0.000159 -0.003012 8 H -0.007812 0.605977 -0.005225 -0.000171 0.000016 -0.000158 9 H -0.000168 -0.005225 0.606047 -0.005861 -0.000161 0.000012 10 H 0.000017 -0.000171 -0.005861 0.608725 -0.007015 -0.000233 11 H -0.000159 0.000016 -0.000161 -0.007015 0.439634 -0.001918 12 H -0.003012 -0.000158 0.000012 -0.000233 -0.001918 0.607655 13 H 0.003093 -0.000083 -0.000016 0.000149 -0.001553 -0.057936 13 1 N -0.064908 2 C 0.366045 3 C -0.057998 4 C -0.005903 5 C 0.004386 6 C 0.004968 7 H 0.003093 8 H -0.000083 9 H -0.000016 10 H 0.000149 11 H -0.001553 12 H -0.057936 13 H 0.682357 Mulliken atomic charges: 1 1 N -0.568705 2 C -0.139111 3 C -0.160412 4 C -0.089374 5 C -0.187401 6 C 0.059407 7 H 0.134187 8 H 0.129015 9 H 0.116402 10 H 0.125651 11 H 0.310255 12 H 0.142688 13 H 0.127398 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.258450 2 C 0.130975 3 C -0.026225 4 C 0.039641 5 C -0.070999 6 C 0.185058 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.536712 2 C 0.402716 3 C -0.136265 4 C 0.154561 5 C -0.297887 6 C 0.346946 7 H 0.018445 8 H 0.009617 9 H 0.022854 10 H 0.007642 11 H 0.172900 12 H -0.055423 13 H -0.109392 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.363813 2 C 0.237900 3 C -0.117821 4 C 0.164178 5 C -0.275033 6 C 0.354588 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 482.1183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0683 Y= -0.8260 Z= 0.3427 Tot= 1.3932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3119 YY= -30.8918 ZZ= -39.5022 XY= -1.2687 XZ= 0.1625 YZ= -0.7211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9234 YY= 3.3435 ZZ= -5.2669 XY= -1.2687 XZ= 0.1625 YZ= -0.7211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2483 YYY= -9.1983 ZZZ= 0.4388 XYY= 3.3421 XXY= -2.0886 XXZ= -0.3534 XZZ= 2.2740 YZZ= -0.6709 YYZ= -1.3031 XYZ= 0.0119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.2869 YYYY= -257.6943 ZZZZ= -53.2214 XXXY= -8.1796 XXXZ= -4.3262 YYYX= -8.8170 YYYZ= -1.9598 ZZZX= 1.0228 ZZZY= 0.1672 XXYY= -87.5244 XXZZ= -63.1743 YYZZ= -62.3798 XXYZ= -1.0390 YYXZ= -0.1394 ZZXY= -0.7861 N-N= 2.222112214803D+02 E-N=-1.022681866270D+03 KE= 2.469938038172D+02 Exact polarizability: 69.075 0.257 65.652 -0.645 -0.838 28.504 Approx polarizability: 108.857 -2.000 100.833 -3.772 0.588 41.798 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000802524 -0.000364463 -0.000683155 2 6 0.000209286 0.000308469 0.000146288 3 6 -0.000266915 -0.000081702 0.000089559 4 6 0.000169332 0.000836033 -0.000196561 5 6 0.000500385 -0.000981429 -0.000122416 6 6 -0.001216014 0.000424931 0.000394734 7 1 -0.000105628 -0.000170349 0.000071898 8 1 0.000180109 -0.000127202 0.000062929 9 1 -0.000076982 0.000060496 0.000048458 10 1 -0.000062856 -0.000216085 0.000027289 11 1 -0.000007899 0.000183485 0.000201925 12 1 -0.000077355 0.000054563 -0.000000958 13 1 -0.000047987 0.000073255 -0.000039991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216014 RMS 0.000377365 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.2112214803 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 222.2112214803 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -249.451472013 A.U. after 10 cycles Convg = 0.2083D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 104 NOA= 22 NOB= 22 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 54.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34476 -10.21840 -10.21336 -10.17491 -10.17006 Alpha occ. eigenvalues -- -10.15842 -0.92933 -0.77832 -0.74680 -0.63971 Alpha occ. eigenvalues -- -0.60028 -0.53566 -0.48528 -0.44821 -0.44485 Alpha occ. eigenvalues -- -0.42614 -0.40937 -0.35209 -0.33474 -0.31708 Alpha occ. eigenvalues -- -0.26763 -0.16909 Alpha virt. eigenvalues -- 0.00000 0.07818 0.10074 0.13189 0.14133 Alpha virt. eigenvalues -- 0.15257 0.17077 0.18795 0.19558 0.22921 Alpha virt. eigenvalues -- 0.25286 0.29184 0.33596 0.42505 0.45763 Alpha virt. eigenvalues -- 0.51548 0.54232 0.56124 0.58002 0.59687 Alpha virt. eigenvalues -- 0.60285 0.61536 0.62604 0.65336 0.66589 Alpha virt. eigenvalues -- 0.70788 0.73421 0.76478 0.80683 0.83602 Alpha virt. eigenvalues -- 0.85124 0.86956 0.88659 0.89387 0.92549 Alpha virt. eigenvalues -- 0.93988 0.95127 0.98526 1.05651 1.06467 Alpha virt. eigenvalues -- 1.16175 1.19232 1.21793 1.32370 1.39358 Alpha virt. eigenvalues -- 1.44107 1.48816 1.51752 1.56370 1.58457 Alpha virt. eigenvalues -- 1.64100 1.76333 1.82616 1.85248 1.91056 Alpha virt. eigenvalues -- 1.96939 1.98685 2.00608 2.05933 2.10230 Alpha virt. eigenvalues -- 2.18916 2.20972 2.23996 2.27102 2.37067 Alpha virt. eigenvalues -- 2.38296 2.43699 2.55177 2.57467 2.60938 Alpha virt. eigenvalues -- 2.64729 2.70361 2.75108 2.76186 2.96597 Alpha virt. eigenvalues -- 3.23798 3.91522 4.11465 4.14647 4.27836 Alpha virt. eigenvalues -- 4.35749 4.56865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.833459 0.296957 -0.013559 -0.023659 -0.042851 0.344793 2 C 0.296957 4.904405 0.367402 -0.030282 -0.030660 -0.027810 3 C -0.013559 0.367402 4.978284 0.663339 -0.027783 -0.045587 4 C -0.023659 -0.030282 0.663339 4.765259 0.446043 -0.027112 5 C -0.042851 -0.030660 -0.027783 0.446043 4.920823 0.631131 6 C 0.344793 -0.027810 -0.045587 -0.027112 0.631131 4.762482 7 H 0.002882 -0.052336 0.363061 -0.028662 0.004393 0.000685 8 H -0.000037 0.006725 -0.051083 0.362555 -0.048338 0.005958 9 H 0.004597 0.000036 0.005700 -0.040414 0.367425 -0.047912 10 H -0.054659 0.004580 0.000146 0.004883 -0.039867 0.367477 11 H 0.320961 -0.035785 0.004227 0.000519 0.004857 -0.032073 12 H -0.038773 0.372078 -0.023762 0.001810 0.001058 0.002557 13 H -0.065478 0.362221 -0.059975 -0.006102 0.004668 0.004822 7 8 9 10 11 12 1 N 0.002882 -0.000037 0.004597 -0.054659 0.320961 -0.038773 2 C -0.052336 0.006725 0.000036 0.004580 -0.035785 0.372078 3 C 0.363061 -0.051083 0.005700 0.000146 0.004227 -0.023762 4 C -0.028662 0.362555 -0.040414 0.004883 0.000519 0.001810 5 C 0.004393 -0.048338 0.367425 -0.039867 0.004857 0.001058 6 C 0.000685 0.005958 -0.047912 0.367477 -0.032073 0.002557 7 H 0.592945 -0.008034 -0.000171 0.000017 -0.000159 -0.003099 8 H -0.008034 0.615583 -0.005275 -0.000169 0.000016 -0.000160 9 H -0.000171 -0.005275 0.604971 -0.005714 -0.000159 0.000012 10 H 0.000017 -0.000169 -0.005714 0.593533 -0.006796 -0.000227 11 H -0.000159 0.000016 -0.000159 -0.006796 0.431640 -0.001859 12 H -0.003099 -0.000160 0.000012 -0.000227 -0.001859 0.603038 13 H 0.003305 -0.000085 -0.000016 0.000143 -0.001559 -0.058891 13 1 N -0.065478 2 C 0.362221 3 C -0.059975 4 C -0.006102 5 C 0.004668 6 C 0.004822 7 H 0.003305 8 H -0.000085 9 H -0.000016 10 H 0.000143 11 H -0.001559 12 H -0.058891 13 H 0.699353 Mulliken atomic charges: 1 1 N -0.564634 2 C -0.137532 3 C -0.160412 4 C -0.088176 5 C -0.190899 6 C 0.060588 7 H 0.125172 8 H 0.122343 9 H 0.116919 10 H 0.136651 11 H 0.316169 12 H 0.146218 13 H 0.117592 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.248465 2 C 0.126279 3 C -0.035241 4 C 0.034167 5 C -0.073980 6 C 0.197239 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.535161 2 C 0.405958 3 C -0.142236 4 C 0.166388 5 C -0.313694 6 C 0.355102 7 H 0.011358 8 H 0.003908 9 H 0.023346 10 H 0.016686 11 H 0.180276 12 H -0.053023 13 H -0.118908 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.354885 2 C 0.234027 3 C -0.130877 4 C 0.170296 5 C -0.290348 6 C 0.371788 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 482.1594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0698 Y= -1.1374 Z= 0.2096 Tot= 1.5755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3531 YY= -30.8524 ZZ= -39.5556 XY= -1.2587 XZ= 0.1013 YZ= -0.7075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9006 YY= 3.4013 ZZ= -5.3019 XY= -1.2587 XZ= 0.1013 YZ= -0.7075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3700 YYY= -10.9325 ZZZ= 0.1738 XYY= 3.2553 XXY= -2.6092 XXZ= -0.6497 XZZ= 2.1916 YZZ= -0.8564 YYZ= -1.4303 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.4508 YYYY= -257.5922 ZZZZ= -53.4910 XXXY= -8.0648 XXXZ= -4.6507 YYYX= -8.6535 YYYZ= -1.8050 ZZZX= 0.7855 ZZZY= 0.1742 XXYY= -87.5206 XXZZ= -63.4040 YYZZ= -62.3651 XXYZ= -1.0375 YYXZ= -0.1736 ZZXY= -0.8102 N-N= 2.222112214803D+02 E-N=-1.022667684371D+03 KE= 2.469913385299D+02 Exact polarizability: 69.144 0.322 65.702 -0.571 -0.852 28.594 Approx polarizability: 108.975 -1.790 100.986 -3.707 0.583 41.923 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000110149 0.000175099 0.001013306 2 6 -0.000224986 -0.000188453 -0.001120293 3 6 0.000060353 0.000109462 0.000460761 4 6 -0.000073583 0.000021569 0.000125629 5 6 0.000067529 0.000141041 0.000531149 6 6 0.000287319 -0.000051457 -0.000054825 7 1 -0.000008911 -0.000066969 -0.000231804 8 1 0.000027151 -0.000049297 -0.000202575 9 1 -0.000055689 -0.000025331 -0.000265572 10 1 -0.000006322 -0.000000329 -0.000234992 11 1 0.000028171 -0.000000361 -0.000600344 12 1 -0.000132376 -0.000008642 0.000050317 13 1 0.000141491 -0.000056331 0.000529243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120293 RMS 0.000319125 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.2112214803 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 222.2112214803 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -249.451987563 A.U. after 10 cycles Convg = 0.2061D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 104 NOA= 22 NOB= 22 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 54.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34470 -10.21715 -10.21314 -10.17511 -10.17022 Alpha occ. eigenvalues -- -10.15806 -0.92915 -0.77832 -0.74637 -0.63936 Alpha occ. eigenvalues -- -0.60021 -0.53554 -0.48478 -0.44801 -0.44419 Alpha occ. eigenvalues -- -0.42596 -0.40897 -0.35186 -0.33474 -0.31672 Alpha occ. eigenvalues -- -0.26786 -0.16882 Alpha virt. eigenvalues -- 0.00000 0.07809 0.10231 0.13120 0.14127 Alpha virt. eigenvalues -- 0.15317 0.17284 0.18941 0.19530 0.22976 Alpha virt. eigenvalues -- 0.25344 0.29190 0.33615 0.42566 0.45817 Alpha virt. eigenvalues -- 0.51538 0.54265 0.56148 0.58151 0.59677 Alpha virt. eigenvalues -- 0.60375 0.61404 0.62537 0.65442 0.66502 Alpha virt. eigenvalues -- 0.70792 0.73419 0.76562 0.80672 0.83675 Alpha virt. eigenvalues -- 0.85092 0.86990 0.88730 0.89538 0.92526 Alpha virt. eigenvalues -- 0.93983 0.95100 0.98558 1.05685 1.06492 Alpha virt. eigenvalues -- 1.16130 1.19280 1.21786 1.32400 1.39399 Alpha virt. eigenvalues -- 1.44122 1.48831 1.51765 1.56403 1.58421 Alpha virt. eigenvalues -- 1.64122 1.76356 1.82649 1.85283 1.91062 Alpha virt. eigenvalues -- 1.96963 1.98723 2.00642 2.05948 2.10265 Alpha virt. eigenvalues -- 2.18945 2.20999 2.24001 2.27126 2.37079 Alpha virt. eigenvalues -- 2.38340 2.43725 2.55197 2.57481 2.60949 Alpha virt. eigenvalues -- 2.64742 2.70393 2.75104 2.76192 2.96613 Alpha virt. eigenvalues -- 3.23813 3.91504 4.11473 4.14672 4.27852 Alpha virt. eigenvalues -- 4.35811 4.56890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.846523 0.293028 -0.013125 -0.024058 -0.042736 0.343311 2 C 0.293028 4.902485 0.366975 -0.030658 -0.029732 -0.028073 3 C -0.013125 0.366975 4.981011 0.663125 -0.027666 -0.045625 4 C -0.024058 -0.030658 0.663125 4.766173 0.445238 -0.026905 5 C -0.042736 -0.029732 -0.027666 0.445238 4.917321 0.631801 6 C 0.343311 -0.028073 -0.045625 -0.026905 0.631801 4.762133 7 H 0.002924 -0.052237 0.362495 -0.029329 0.004412 0.000687 8 H -0.000032 0.006727 -0.051851 0.362093 -0.048437 0.006000 9 H 0.004602 0.000050 0.005666 -0.040563 0.368214 -0.047817 10 H -0.055126 0.004535 0.000171 0.004904 -0.039493 0.367467 11 H 0.320773 -0.035473 0.004186 0.000550 0.004793 -0.032198 12 H -0.039986 0.369484 -0.025075 0.001964 0.001056 0.002618 13 H -0.063328 0.369706 -0.057569 -0.005869 0.004324 0.004743 7 8 9 10 11 12 1 N 0.002924 -0.000032 0.004602 -0.055126 0.320773 -0.039986 2 C -0.052237 0.006727 0.000050 0.004535 -0.035473 0.369484 3 C 0.362495 -0.051851 0.005666 0.000171 0.004186 -0.025075 4 C -0.029329 0.362093 -0.040563 0.004904 0.000550 0.001964 5 C 0.004412 -0.048437 0.368214 -0.039493 0.004793 0.001056 6 C 0.000687 0.006000 -0.047817 0.367467 -0.032198 0.002618 7 H 0.597014 -0.008136 -0.000171 0.000017 -0.000161 -0.003141 8 H -0.008136 0.620066 -0.005281 -0.000171 0.000016 -0.000162 9 H -0.000171 -0.005281 0.602330 -0.005722 -0.000159 0.000012 10 H 0.000017 -0.000171 -0.005722 0.594240 -0.006784 -0.000229 11 H -0.000161 0.000016 -0.000159 -0.006784 0.431400 -0.001904 12 H -0.003141 -0.000162 0.000012 -0.000229 -0.001904 0.616173 13 H 0.003118 -0.000081 -0.000016 0.000140 -0.001516 -0.057344 13 1 N -0.063328 2 C 0.369706 3 C -0.057569 4 C -0.005869 5 C 0.004324 6 C 0.004743 7 H 0.003118 8 H -0.000081 9 H -0.000016 10 H 0.000140 11 H -0.001516 12 H -0.057344 13 H 0.667163 Mulliken atomic charges: 1 1 N -0.572769 2 C -0.136815 3 C -0.162720 4 C -0.086666 5 C -0.189094 6 C 0.061857 7 H 0.122508 8 H 0.119250 9 H 0.118857 10 H 0.136052 11 H 0.316477 12 H 0.136533 13 H 0.136530 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.256292 2 C 0.136247 3 C -0.040212 4 C 0.032584 5 C -0.070237 6 C 0.197909 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.539814 2 C 0.399793 3 C -0.141868 4 C 0.167711 5 C -0.312781 6 C 0.355390 7 H 0.009091 8 H 0.001610 9 H 0.025112 10 H 0.016375 11 H 0.180116 12 H -0.060002 13 H -0.100733 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.359698 2 C 0.239057 3 C -0.132776 4 C 0.169321 5 C -0.287669 6 C 0.371765 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 482.1436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0636 Y= -1.1457 Z= 0.4835 Tot= 1.6364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3312 YY= -30.9457 ZZ= -39.4630 XY= -1.2372 XZ= 0.2134 YZ= -0.6812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9154 YY= 3.3010 ZZ= -5.2164 XY= -1.2372 XZ= 0.2134 YZ= -0.6812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2065 YYY= -11.0611 ZZZ= 0.7057 XYY= 3.2364 XXY= -2.6774 XXZ= -0.0251 XZZ= 2.3426 YZZ= -0.8497 YYZ= -1.0699 XYZ= 0.0405 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.4837 YYYY= -258.2771 ZZZZ= -53.0007 XXXY= -8.0011 XXXZ= -4.0643 YYYX= -8.5939 YYYZ= -1.6956 ZZZX= 1.2406 ZZZY= 0.2305 XXYY= -87.6782 XXZZ= -63.0372 YYZZ= -62.4265 XXYZ= -0.9485 YYXZ= -0.1539 ZZXY= -0.7560 N-N= 2.222112214803D+02 E-N=-1.022679911747D+03 KE= 2.469923043367D+02 Exact polarizability: 69.074 0.323 65.751 -0.718 -0.870 28.434 Approx polarizability: 108.798 -1.777 101.019 -3.855 0.550 41.706 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000120227 -0.000160071 -0.001032049 2 6 0.000218096 0.000179752 0.001115754 3 6 -0.000069794 -0.000113834 -0.000459100 4 6 0.000088960 -0.000003188 -0.000131295 5 6 -0.000069866 -0.000162729 -0.000523469 6 6 -0.000306080 0.000054649 0.000059079 7 1 0.000009196 0.000072411 0.000233993 8 1 -0.000028410 0.000050405 0.000207240 9 1 0.000054504 0.000022643 0.000267703 10 1 0.000011274 0.000000288 0.000227984 11 1 -0.000026470 -0.000002960 0.000599673 12 1 0.000131427 0.000006958 -0.000055165 13 1 -0.000133062 0.000055676 -0.000510347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115754 RMS 0.000319650 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.2299988924D-03 Isotropic polarizability= 54.45 Bohr**3. 1 2 3 1 0.691096D+02 2 0.323124D+00 0.657297D+02 3 -0.645365D+00 -0.861082D+00 0.285131D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.8997364640D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 1.5855475953D-03 Max difference in off-diagonal hyperpolarizabilities= 1.8473804790D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.485253D+02 K= 2 block: 1 2 1 0.180539D+02 2 0.359726D+02 0.449198D+02 K= 3 block: 1 2 3 1 0.187584D+02 2 -0.431617D+00 -0.129302D+02 3 0.389097D+02 0.491131D+01 0.422152D+02 Full mass-weighted force constant matrix: Low frequencies --- -18.0751 -14.1103 -5.6286 -0.0007 0.0003 0.0006 Low frequencies --- 146.9964 344.3414 421.1948 Diagonal vibrational polarizability: 5.8385460 6.4949329 24.8654825 Diagonal vibrational hyperpolarizability: 27.3181739 -15.5826097 -3.2534036 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 146.9960 344.3406 421.1944 Red. masses -- 2.1666 2.7340 1.5687 Frc consts -- 0.0276 0.1910 0.1640 IR Inten -- 0.2664 55.2929 89.2815 Raman Activ -- 2.6142 3.2783 1.4969 Depolar (P) -- 0.7118 0.7407 0.7272 Depolar (U) -- 0.8316 0.8510 0.8420 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 0.17 0.00 0.00 0.20 -0.06 0.09 0.05 2 6 0.08 0.03 -0.17 0.02 0.03 0.02 0.07 0.01 0.02 3 6 -0.01 0.01 0.10 0.01 -0.02 -0.18 0.03 -0.02 0.08 4 6 -0.01 0.00 0.05 0.01 -0.01 0.15 0.02 -0.07 -0.10 5 6 -0.05 -0.01 -0.14 -0.01 0.00 0.09 -0.04 -0.02 0.02 6 6 -0.03 0.00 0.00 -0.02 0.00 -0.20 -0.02 -0.01 0.02 7 1 -0.04 0.05 0.31 -0.01 -0.06 -0.48 -0.02 -0.02 -0.03 8 1 0.01 0.05 0.21 -0.01 -0.02 0.16 0.05 -0.08 -0.29 9 1 -0.06 -0.01 -0.28 -0.03 -0.02 -0.14 -0.04 0.02 0.11 10 1 -0.02 0.00 0.00 -0.05 0.01 -0.64 0.04 -0.03 0.03 11 1 -0.02 -0.05 0.25 0.03 -0.01 -0.33 0.00 0.06 -0.87 12 1 -0.11 0.02 -0.51 0.05 -0.08 0.05 -0.02 -0.01 -0.14 13 1 0.50 0.13 -0.27 -0.03 0.17 0.04 0.26 -0.04 -0.03 4 5 6 A A A Frequencies -- 571.4169 579.9690 613.1765 Red. masses -- 1.8512 4.4219 4.2139 Frc consts -- 0.3561 0.8763 0.9335 IR Inten -- 6.9187 26.8741 7.3174 Raman Activ -- 3.8520 1.4835 2.6967 Depolar (P) -- 0.7428 0.7451 0.7041 Depolar (U) -- 0.8525 0.8539 0.8263 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.03 -0.04 -0.03 0.22 -0.10 -0.16 0.06 -0.01 2 6 0.08 0.00 0.01 0.17 0.04 0.06 -0.07 0.14 -0.03 3 6 -0.01 -0.06 0.10 0.08 -0.18 -0.16 0.14 0.23 0.01 4 6 -0.02 -0.05 -0.08 0.06 -0.16 0.14 0.21 -0.13 -0.05 5 6 -0.06 0.01 0.16 -0.23 -0.06 -0.13 0.05 -0.11 0.08 6 6 -0.02 0.08 -0.09 -0.05 0.09 0.11 -0.14 -0.22 -0.03 7 1 -0.05 -0.10 -0.27 -0.11 -0.06 0.05 0.02 0.32 0.24 8 1 0.04 -0.07 -0.48 0.20 0.01 0.42 0.06 -0.25 0.01 9 1 -0.08 -0.03 -0.05 -0.24 -0.01 -0.17 -0.01 0.19 -0.11 10 1 0.00 0.07 -0.29 0.18 0.01 0.18 -0.05 -0.25 -0.21 11 1 -0.10 -0.02 0.63 -0.16 0.16 0.33 -0.05 0.19 0.51 12 1 -0.01 0.11 -0.13 0.28 -0.08 0.21 -0.02 -0.12 -0.01 13 1 0.25 -0.08 -0.04 -0.05 0.08 0.12 -0.10 0.12 -0.02 7 8 9 A A A Frequencies -- 713.3982 740.8170 897.1214 Red. masses -- 1.3893 1.3848 3.2516 Frc consts -- 0.4166 0.4478 1.5419 IR Inten -- 44.0113 7.0332 0.5554 Raman Activ -- 3.1625 7.7286 12.2287 Depolar (P) -- 0.7113 0.7480 0.1905 Depolar (U) -- 0.8313 0.8558 0.3200 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 -0.05 -0.01 0.00 0.00 0.05 -0.18 -0.05 2 6 -0.02 -0.01 -0.01 0.01 0.02 0.02 0.27 0.02 0.04 3 6 0.00 0.04 0.04 0.01 0.04 0.05 -0.03 0.24 -0.02 4 6 0.01 0.02 0.09 0.02 0.01 0.09 -0.07 -0.01 -0.02 5 6 0.02 0.00 -0.04 -0.01 -0.02 -0.12 -0.13 -0.01 0.02 6 6 0.02 -0.03 0.13 -0.03 -0.04 -0.05 -0.06 0.00 0.02 7 1 0.03 -0.06 -0.54 0.00 -0.06 -0.64 -0.31 0.36 -0.06 8 1 -0.02 -0.06 -0.27 0.01 -0.04 -0.20 -0.19 -0.08 0.08 9 1 -0.05 -0.03 -0.73 0.06 0.04 0.62 -0.14 -0.01 -0.05 10 1 -0.04 -0.01 -0.19 0.03 -0.06 0.30 -0.18 0.02 0.02 11 1 0.04 0.03 -0.09 -0.01 0.01 0.14 -0.09 -0.31 -0.20 12 1 -0.05 0.02 -0.04 -0.04 0.03 -0.05 0.44 -0.14 0.29 13 1 0.02 -0.10 -0.03 0.08 -0.02 -0.01 -0.07 -0.08 0.10 10 11 12 A A A Frequencies -- 918.5239 968.6185 969.9671 Red. masses -- 1.2533 2.6701 1.5264 Frc consts -- 0.6230 1.4760 0.8461 IR Inten -- 2.9655 20.2415 3.8931 Raman Activ -- 1.1635 3.9467 2.0732 Depolar (P) -- 0.4054 0.0709 0.3990 Depolar (U) -- 0.5769 0.1325 0.5704 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.02 -0.01 0.00 -0.07 0.05 -0.06 0.01 2 6 0.01 0.01 0.01 0.11 0.08 0.15 -0.06 0.04 -0.07 3 6 -0.01 -0.01 0.00 -0.04 -0.09 -0.12 0.03 0.00 -0.03 4 6 -0.01 0.00 -0.03 -0.07 0.13 0.08 0.06 -0.04 0.11 5 6 0.00 0.01 -0.07 0.09 0.03 0.00 -0.08 0.00 -0.01 6 6 0.01 -0.01 0.13 -0.11 -0.17 0.00 0.01 0.06 0.01 7 1 -0.01 0.00 0.03 0.01 -0.03 0.39 -0.01 0.08 0.42 8 1 -0.02 0.01 0.07 -0.07 0.03 -0.45 0.16 -0.11 -0.77 9 1 0.05 0.05 0.46 0.06 0.16 -0.08 -0.07 0.01 0.12 10 1 -0.13 0.03 -0.86 -0.21 -0.15 0.08 -0.02 0.07 -0.05 11 1 0.01 0.00 0.06 0.02 0.02 0.02 0.06 -0.06 -0.12 12 1 -0.01 0.02 -0.02 -0.12 0.20 -0.21 0.03 0.12 0.10 13 1 0.04 0.01 0.00 0.49 0.19 0.05 -0.24 0.08 -0.02 13 14 15 A A A Frequencies -- 988.0931 1002.1099 1089.8122 Red. masses -- 2.1667 2.4004 2.0843 Frc consts -- 1.2463 1.4202 1.4585 IR Inten -- 5.2633 12.2416 4.6664 Raman Activ -- 4.8352 5.4071 1.1481 Depolar (P) -- 0.5413 0.3802 0.3518 Depolar (U) -- 0.7024 0.5510 0.5205 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 0.11 0.04 0.10 -0.03 -0.01 0.04 -0.07 -0.05 2 6 0.03 -0.16 -0.01 -0.03 0.07 -0.03 -0.11 -0.02 0.16 3 6 0.03 0.10 -0.06 0.07 -0.03 0.05 0.05 0.10 -0.10 4 6 -0.07 0.15 0.03 0.02 0.17 -0.07 0.05 -0.05 0.00 5 6 -0.04 -0.11 0.01 -0.19 -0.09 0.06 -0.10 -0.03 0.01 6 6 0.07 -0.01 -0.01 -0.05 -0.12 0.01 0.05 0.09 0.00 7 1 0.23 0.07 0.24 0.36 -0.18 -0.14 0.18 0.07 0.04 8 1 -0.13 0.05 -0.35 0.33 0.48 0.19 -0.02 -0.08 0.20 9 1 0.01 -0.42 0.10 -0.21 -0.14 -0.01 -0.09 -0.11 0.00 10 1 0.35 -0.10 -0.11 0.13 -0.19 -0.05 0.02 0.10 0.01 11 1 -0.10 0.09 0.16 0.24 0.06 -0.10 -0.01 -0.11 -0.06 12 1 0.06 -0.44 -0.04 0.01 0.27 0.07 -0.49 0.18 -0.42 13 1 0.08 -0.24 -0.02 -0.12 0.20 0.00 0.56 -0.11 -0.03 16 17 18 A A A Frequencies -- 1150.2046 1204.0983 1248.1616 Red. masses -- 1.4377 1.0935 1.1926 Frc consts -- 1.1206 0.9341 1.0947 IR Inten -- 10.6065 0.5374 17.4983 Raman Activ -- 8.9227 13.2407 8.3265 Depolar (P) -- 0.4066 0.7047 0.7496 Depolar (U) -- 0.5782 0.8268 0.8569 Atom AN X Y Z X Y Z X Y Z 1 7 0.11 0.05 0.02 -0.02 0.00 0.00 0.08 0.04 -0.02 2 6 -0.02 -0.10 -0.02 0.03 0.04 -0.02 -0.03 -0.04 0.00 3 6 -0.02 0.03 -0.01 0.04 0.00 0.01 0.01 0.01 0.02 4 6 -0.01 -0.01 0.01 -0.03 -0.01 0.00 -0.01 -0.02 0.00 5 6 -0.05 0.05 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 6 6 -0.03 -0.05 0.00 -0.02 0.03 0.00 -0.05 0.01 0.00 7 1 0.07 0.00 0.03 0.66 -0.25 0.03 0.05 -0.01 -0.02 8 1 -0.25 -0.21 0.00 -0.48 -0.37 0.05 -0.09 -0.09 -0.02 9 1 -0.18 0.79 0.00 0.01 -0.04 0.00 0.01 -0.18 0.01 10 1 0.27 -0.15 -0.03 -0.08 0.05 0.02 -0.50 0.15 0.06 11 1 0.23 0.14 0.01 -0.15 -0.10 -0.02 0.32 0.21 0.00 12 1 -0.02 -0.01 -0.01 0.07 0.22 0.08 0.00 -0.54 -0.06 13 1 0.02 -0.15 -0.02 -0.09 0.12 0.01 0.06 0.46 0.01 19 20 21 A A A Frequencies -- 1275.2527 1357.0831 1397.4212 Red. masses -- 1.1622 1.5475 1.4052 Frc consts -- 1.1136 1.6792 1.6168 IR Inten -- 7.9799 24.4959 2.1209 Raman Activ -- 8.9968 12.2768 3.7113 Depolar (P) -- 0.7484 0.2112 0.2006 Depolar (U) -- 0.8561 0.3488 0.3342 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.05 0.04 -0.04 -0.05 0.00 -0.02 -0.05 -0.01 2 6 0.01 -0.04 -0.03 -0.01 0.17 0.01 -0.02 0.05 0.01 3 6 0.02 0.01 -0.03 0.01 -0.02 0.00 0.09 -0.07 0.02 4 6 0.01 -0.01 0.00 -0.07 -0.03 0.00 0.03 0.06 -0.01 5 6 0.01 0.00 0.00 -0.03 0.03 0.00 -0.04 0.09 0.00 6 6 -0.06 -0.02 0.00 0.08 -0.01 -0.01 -0.04 0.00 0.00 7 1 -0.05 0.05 0.03 0.31 -0.15 0.03 -0.39 0.12 -0.03 8 1 -0.03 -0.03 0.03 0.08 0.09 -0.01 -0.47 -0.35 0.05 9 1 0.05 -0.27 0.02 -0.05 0.18 0.01 0.03 -0.37 0.02 10 1 -0.45 0.11 0.06 -0.10 0.04 0.04 0.41 -0.15 -0.04 11 1 0.26 0.21 0.04 0.28 0.18 0.04 0.29 0.16 0.00 12 1 0.02 0.43 0.08 0.09 -0.56 0.01 -0.01 -0.08 0.00 13 1 -0.02 -0.61 -0.04 0.11 -0.57 -0.04 0.04 -0.04 -0.01 22 23 24 A A A Frequencies -- 1469.3545 1535.4725 1554.6546 Red. masses -- 1.8226 1.3718 1.2860 Frc consts -- 2.3184 1.9056 1.8313 IR Inten -- 2.2419 42.4178 12.3177 Raman Activ -- 13.5082 7.7831 17.5341 Depolar (P) -- 0.4941 0.5009 0.6617 Depolar (U) -- 0.6614 0.6674 0.7964 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.02 0.01 -0.10 -0.04 0.00 0.10 0.05 0.01 2 6 -0.03 0.04 0.00 0.10 -0.04 0.03 0.02 0.05 0.01 3 6 0.08 -0.08 0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 4 6 0.04 0.14 -0.02 -0.01 0.00 0.00 0.02 0.00 0.00 5 6 -0.03 -0.17 0.01 -0.01 -0.02 0.00 0.00 0.04 0.00 6 6 0.09 0.02 -0.01 0.06 0.02 -0.01 -0.06 -0.04 0.01 7 1 -0.43 0.13 -0.03 0.03 0.00 0.00 0.03 -0.03 0.01 8 1 -0.35 -0.16 0.04 0.01 0.02 0.00 -0.02 -0.04 0.01 9 1 -0.13 0.44 -0.01 -0.03 0.12 0.01 0.03 -0.17 0.00 10 1 -0.46 0.20 0.06 -0.03 0.06 0.01 0.02 -0.07 -0.01 11 1 -0.24 -0.15 -0.02 0.42 0.34 0.06 -0.34 -0.28 -0.04 12 1 -0.06 -0.07 -0.06 -0.25 0.20 -0.46 -0.28 -0.27 -0.50 13 1 -0.06 -0.11 0.00 -0.53 0.16 0.17 -0.50 -0.27 0.11 25 26 27 A A A Frequencies -- 1651.0542 1717.3521 2869.4857 Red. masses -- 4.7280 5.2239 1.0761 Frc consts -- 7.5936 9.0775 5.2207 IR Inten -- 59.2521 34.0420 160.6335 Raman Activ -- 79.5057 2.6878 191.1023 Depolar (P) -- 0.2161 0.7023 0.3229 Depolar (U) -- 0.3555 0.8251 0.4882 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.06 0.01 0.07 -0.03 0.00 0.00 0.00 0.00 2 6 -0.04 -0.05 -0.02 -0.05 0.03 0.00 -0.02 0.00 -0.08 3 6 0.27 0.02 0.01 0.33 0.01 0.01 0.00 0.00 0.00 4 6 -0.23 -0.11 0.01 -0.34 -0.08 0.01 0.00 0.00 0.00 5 6 -0.11 0.26 0.01 0.18 -0.17 -0.01 0.00 0.00 0.00 6 6 0.24 -0.23 -0.04 -0.24 0.17 0.03 0.00 0.00 0.00 7 1 -0.16 0.22 -0.03 -0.14 0.24 -0.05 0.00 0.00 0.00 8 1 0.01 0.11 -0.04 0.18 0.38 -0.06 0.00 0.00 0.00 9 1 -0.08 -0.10 0.01 0.13 0.31 -0.03 0.00 0.00 0.00 10 1 -0.44 -0.04 0.08 0.39 0.01 -0.07 0.00 0.01 0.00 11 1 -0.39 -0.20 0.08 0.12 0.00 -0.07 0.00 0.00 0.00 12 1 -0.08 0.28 0.00 -0.14 0.01 -0.15 0.02 0.01 -0.05 13 1 -0.04 0.26 0.01 -0.12 -0.06 0.02 0.23 -0.03 0.97 28 29 30 A A A Frequencies -- 3051.5753 3175.0919 3198.1050 Red. masses -- 1.0849 1.0859 1.0894 Frc consts -- 5.9523 6.4500 6.5646 IR Inten -- 52.4090 13.8374 8.7504 Raman Activ -- 115.4521 82.2597 94.3663 Depolar (P) -- 0.3661 0.6191 0.4835 Depolar (U) -- 0.5360 0.7647 0.6518 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.05 -0.06 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 0.00 7 1 -0.02 -0.03 0.00 -0.16 -0.38 0.06 -0.03 -0.06 0.01 8 1 0.00 0.00 0.00 -0.56 0.68 -0.12 -0.03 0.04 -0.01 9 1 0.00 0.00 0.00 0.12 0.02 -0.01 -0.27 -0.05 0.03 10 1 0.00 0.00 0.00 -0.01 -0.04 0.00 0.29 0.91 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 1 0.84 0.11 -0.53 -0.01 0.00 0.01 -0.01 0.00 0.00 13 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 3201.6342 3233.9041 3613.3577 Red. masses -- 1.0957 1.0959 1.0766 Frc consts -- 6.6172 6.7529 8.2820 IR Inten -- 28.1164 15.2648 15.8340 Raman Activ -- 109.8261 146.4556 126.9912 Depolar (P) -- 0.1921 0.1714 0.2900 Depolar (U) -- 0.3223 0.2926 0.4496 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.08 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 7 1 0.35 0.82 -0.13 -0.02 -0.05 0.01 0.00 0.00 0.00 8 1 -0.26 0.31 -0.06 0.08 -0.10 0.02 0.00 0.00 0.00 9 1 0.09 0.01 -0.01 0.93 0.14 -0.10 0.00 0.00 0.00 10 1 0.02 0.07 0.00 0.08 0.26 0.00 -0.01 -0.02 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.58 -0.81 0.07 12 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 81.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 336.23069 343.33110 655.74778 X 0.97465 0.22366 0.00650 Y -0.22361 0.97465 -0.00773 Z -0.00807 0.00608 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25760 0.25227 0.13208 Rotational constants (GHZ): 5.36757 5.25656 2.75219 Zero-point vibrational energy 292300.4 (Joules/Mol) 69.86148 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.49 495.43 606.00 822.14 834.44 (Kelvin) 882.22 1026.42 1065.87 1290.76 1321.55 1393.62 1395.56 1421.64 1441.81 1567.99 1654.89 1732.43 1795.82 1834.80 1952.54 2010.58 2114.07 2209.20 2236.80 2375.50 2470.88 4128.54 4390.53 4568.24 4601.35 4606.43 4652.86 5198.81 Zero-point correction= 0.111331 (Hartree/Particle) Thermal correction to Energy= 0.116561 Thermal correction to Enthalpy= 0.117506 Thermal correction to Gibbs Free Energy= 0.082985 Sum of electronic and zero-point Energies= -249.340348 Sum of electronic and thermal Energies= -249.335117 Sum of electronic and thermal Enthalpies= -249.334173 Sum of electronic and thermal Free Energies= -249.368694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.143 19.762 72.656 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.092 Rotational 0.889 2.981 25.829 Vibrational 71.366 13.800 7.734 Vibration 1 0.617 1.906 2.711 Vibration 2 0.723 1.587 1.192 Vibration 3 0.784 1.424 0.888 Vibration 4 0.928 1.093 0.502 Vibration 5 0.937 1.075 0.485 Vibration 6 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.675854D-38 -38.170147 -87.890012 Total V=0 0.109299D+14 13.038616 30.022522 Vib (Bot) 0.239230D-50 -50.621185 -116.559586 Vib (Bot) 1 0.138060D+01 0.140069 0.322520 Vib (Bot) 2 0.537762D+00 -0.269410 -0.620338 Vib (Bot) 3 0.416504D+00 -0.380381 -0.875860 Vib (Bot) 4 0.268963D+00 -0.570308 -1.313182 Vib (Bot) 5 0.262750D+00 -0.580457 -1.336552 Vib (Bot) 6 0.240213D+00 -0.619404 -1.426230 Vib (V=0) 0.386882D+01 0.587578 1.352948 Vib (V=0) 1 0.196835D+01 0.294103 0.677198 Vib (V=0) 2 0.123429D+01 0.091419 0.210500 Vib (V=0) 3 0.115075D+01 0.060981 0.140414 Vib (V=0) 4 0.106775D+01 0.028470 0.065554 Vib (V=0) 5 0.106483D+01 0.027282 0.062819 Vib (V=0) 6 0.105471D+01 0.023133 0.053265 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286845D+08 7.457648 17.171869 Rotational 0.984895D+05 4.993390 11.497705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000318 -0.000006316 0.000006526 2 6 -0.000006112 0.000006221 -0.000001182 3 6 0.000004168 0.000003150 -0.000003242 4 6 -0.000003224 -0.000004514 0.000011841 5 6 -0.000003662 0.000001536 -0.000011281 6 6 0.000009075 0.000004780 -0.000001191 7 1 0.000000550 0.000001952 0.000001883 8 1 -0.000000765 0.000003361 0.000000151 9 1 -0.000000640 0.000000374 -0.000000979 10 1 -0.000001287 -0.000003964 0.000001350 11 1 -0.000001084 -0.000000877 -0.000001325 12 1 0.000002067 0.000001272 -0.000001831 13 1 0.000001232 -0.000006974 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011841 RMS 0.000004304 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000000( 1) -0.000006( 14) 0.000007( 27) 2 C -0.000006( 2) 0.000006( 15) -0.000001( 28) 3 C 0.000004( 3) 0.000003( 16) -0.000003( 29) 4 C -0.000003( 4) -0.000005( 17) 0.000012( 30) 5 C -0.000004( 5) 0.000002( 18) -0.000011( 31) 6 C 0.000009( 6) 0.000005( 19) -0.000001( 32) 7 H 0.000001( 7) 0.000002( 20) 0.000002( 33) 8 H -0.000001( 8) 0.000003( 21) 0.000000( 34) 9 H -0.000001( 9) 0.000000( 22) -0.000001( 35) 10 H -0.000001( 10) -0.000004( 23) 0.000001( 36) 11 H -0.000001( 11) -0.000001( 24) -0.000001( 37) 12 H 0.000002( 12) 0.000001( 25) -0.000002( 38) 13 H 0.000001( 13) -0.000007( 26) -0.000001( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000011841 RMS 0.000004304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00181 0.01155 0.01249 0.02207 0.03253 Eigenvalues --- 0.04728 0.04897 0.05255 0.05942 0.06376 Eigenvalues --- 0.06413 0.08001 0.08813 0.10583 0.12109 Eigenvalues --- 0.13084 0.16777 0.19111 0.20157 0.21145 Eigenvalues --- 0.22421 0.36561 0.40160 0.59998 0.62757 Eigenvalues --- 0.73923 0.82929 0.86411 0.95619 1.03670 Eigenvalues --- 1.14427 1.31077 1.42933 Angle between quadratic step and forces= 82.43 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000001 -0.000004 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.95681 0.00000 0.00000 -0.00002 -0.00002 -1.95683 Y1 -0.85875 -0.00001 0.00000 0.00005 0.00005 -0.85870 Z1 -1.31746 0.00001 0.00000 -0.00001 -0.00001 -1.31747 X2 -2.26448 -0.00001 0.00000 -0.00001 -0.00001 -2.26449 Y2 -0.34674 0.00001 0.00000 -0.00006 -0.00005 -0.34679 Z2 1.38839 0.00000 0.00000 0.00001 0.00001 1.38839 X3 0.31365 0.00000 0.00000 0.00000 0.00000 0.31365 Y3 -0.29079 0.00000 0.00000 0.00005 0.00004 -0.29074 Z3 2.62811 0.00000 0.00000 0.00000 0.00000 2.62810 X4 2.35888 0.00000 0.00000 0.00001 0.00001 2.35889 Y4 0.42333 0.00000 0.00000 -0.00002 -0.00003 0.42330 Z4 1.29675 0.00001 0.00000 0.00001 0.00000 1.29676 X5 2.18412 0.00000 0.00000 0.00004 0.00005 2.18417 Y5 0.92907 0.00000 0.00000 -0.00006 -0.00007 0.92900 Z5 -1.40018 -0.00001 0.00000 -0.00004 -0.00004 -1.40022 X6 0.03861 0.00001 0.00000 0.00002 0.00002 0.03863 Y6 0.22480 0.00000 0.00000 0.00002 0.00002 0.22482 Z6 -2.60393 0.00000 0.00000 -0.00001 -0.00001 -2.60395 X7 0.42836 0.00000 0.00000 -0.00002 -0.00002 0.42834 Y7 -0.73504 0.00000 0.00000 0.00018 0.00018 -0.73486 Z7 4.62910 0.00000 0.00000 0.00004 0.00003 4.62913 X8 4.19460 0.00000 0.00000 -0.00002 -0.00001 4.19459 Y8 0.55061 0.00000 0.00000 0.00008 0.00007 0.55068 Z8 2.21392 0.00000 0.00000 0.00004 0.00003 2.21395 X9 3.77916 0.00000 0.00000 0.00007 0.00007 3.77924 Y9 1.66318 0.00000 0.00000 -0.00012 -0.00013 1.66305 Z9 -2.45278 0.00000 0.00000 -0.00004 -0.00005 -2.45283 X10 -0.17657 0.00000 0.00000 -0.00002 -0.00002 -0.17659 Y10 0.32985 0.00000 0.00000 -0.00002 -0.00002 0.32982 Z10 -4.64333 0.00000 0.00000 0.00000 -0.00001 -4.64333 X11 -3.58219 0.00000 0.00000 -0.00005 -0.00004 -3.58224 Y11 -1.05559 0.00000 0.00000 0.00024 0.00025 -1.05534 Z11 -2.29911 0.00000 0.00000 -0.00001 -0.00002 -2.29913 X12 -3.44912 0.00000 0.00000 0.00010 0.00010 -3.44902 Y12 -1.84165 0.00000 0.00000 -0.00017 -0.00016 -1.84181 Z12 2.20164 0.00000 0.00000 -0.00005 -0.00005 2.20159 X13 -3.28129 0.00000 0.00000 -0.00014 -0.00013 -3.28142 Y13 1.46190 -0.00001 0.00000 -0.00017 -0.00016 1.46174 Z13 1.71802 0.00000 0.00000 0.00012 0.00011 1.71813 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000253 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-7.727638D-10 Optimization completed. -- Stationary point found. 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0.02987704,0.06440000||0.00000032,0.00000632,-0.00000653,0.00000611,-0 .00000622,0.00000118,-0.00000417,-0.00000315,0.00000324,0.00000322,0.0 0000451,-0.00001184,0.00000366,-0.00000154,0.00001128,-0.00000908,-0.0 0000478,0.00000119,-0.00000055,-0.00000195,-0.00000188,0.00000077,-0.0 0000336,-0.00000015,0.00000064,-0.00000037,0.00000098,0.00000129,0.000 00396,-0.00000135,0.00000108,0.00000088,0.00000133,-0.00000207,-0.0000 0127,0.00000183,-0.00000123,0.00000697,0.00000072|||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 33 minutes 15.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 02:38:34 2010.