Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4512. 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 17-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; ------------ Diethylamine ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15135 -0.23677 -2.19525 C -1.135 -0.16311 -0.67007 N 0.23028 -0.03859 -0.16438 C 0.30537 0.08359 1.2898 C 1.7499 0.26015 1.75242 H -2.17252 -0.36801 -2.56982 H -0.5388 -1.07363 -2.54611 H -0.7515 0.68392 -2.63961 H -1.56088 -1.08566 -0.2527 H -1.79367 0.66128 -0.32975 H 0.65918 0.78733 -0.58356 H -0.10942 -0.83705 1.72227 H -0.31553 0.91445 1.68151 H 1.80714 0.31361 2.8452 H 2.18244 1.18645 1.35254 H 2.36814 -0.57574 1.4093 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 6 0 -1.151354 -0.236769 -2.195250 2 6 0 -1.134998 -0.163112 -0.670070 3 7 0 0.230276 -0.038589 -0.164379 4 6 0 0.305367 0.083591 1.289799 5 6 0 1.749900 0.260152 1.752418 6 1 0 -2.172515 -0.368013 -2.569824 7 1 0 -0.538802 -1.073630 -2.546110 8 1 0 -0.751505 0.683925 -2.639613 9 1 0 -1.560880 -1.085660 -0.252696 10 1 0 -1.793666 0.661277 -0.329749 11 1 0 0.659182 0.787331 -0.583558 12 1 0 -0.109420 -0.837055 1.722272 13 1 0 -0.315533 0.914450 1.681510 14 1 0 1.807139 0.313614 2.845197 15 1 0 2.182443 1.186445 1.352540 16 1 0 2.368138 -0.575736 1.409296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527045 0.000000 3 N 2.464267 1.461233 0.000000 4 C 3.790809 2.444709 1.461233 0.000000 5 C 4.924255 3.790809 2.464267 1.527045 0.000000 6 H 1.095582 2.174280 3.415859 4.608746 5.870410 7 H 1.094833 2.168875 2.708401 4.094629 5.049206 8 H 1.097732 2.177990 2.759113 4.113108 5.072134 9 H 2.159130 1.098486 2.076631 2.688739 4.097921 10 H 2.167751 1.108729 2.147906 2.713410 4.129549 11 H 2.631420 2.032217 1.020693 2.032217 2.631420 12 H 4.097920 2.688737 2.076630 1.098486 2.159130 13 H 4.129548 2.713410 2.147905 1.108729 2.167751 14 H 5.870410 4.608746 3.415859 2.174280 1.095582 15 H 5.072135 4.113110 2.759114 2.177990 1.097732 16 H 5.049205 4.094629 2.708401 2.168875 1.094833 6 7 8 9 10 6 H 0.000000 7 H 1.779741 0.000000 8 H 1.769383 1.772847 0.000000 9 H 2.501639 2.510883 3.079593 0.000000 10 H 2.494174 3.081695 2.534184 1.764062 0.000000 11 H 3.646722 2.958032 2.495614 2.923395 2.469164 12 H 4.785233 4.296443 4.663871 2.463542 3.048355 13 H 4.813205 4.677081 4.349175 3.048357 2.508811 14 H 6.754608 6.041033 6.063574 4.785234 4.813205 15 H 6.063575 5.264275 4.979745 4.663873 4.349177 16 H 6.041033 4.933907 5.264274 4.296443 4.677081 11 12 13 14 15 11 H 0.000000 12 H 2.923394 0.000000 13 H 2.469163 1.764062 0.000000 14 H 3.646722 2.501639 2.494175 0.000000 15 H 2.495615 3.079593 2.534184 1.769383 0.000000 16 H 2.958032 2.510884 3.081695 1.779741 1.772847 16 16 H 0.000000 Stoichiometry C4H11N Framework group C1[X(C4H11N)] Deg. of freedom 42 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 6 0 2.462127 -0.371012 -0.032801 2 6 0 1.222355 0.518823 0.022168 3 7 0 0.000000 -0.276241 -0.072302 4 6 0 -1.222354 0.518823 0.022169 5 6 0 -2.462128 -0.371012 -0.032801 6 1 0 3.377304 0.230374 0.000181 7 1 0 2.466953 -0.966941 -0.951226 8 1 0 2.489872 -1.063046 0.818865 9 1 0 1.231772 1.215588 -0.827009 10 1 0 1.254406 1.146500 0.935554 11 1 0 0.000000 -0.964999 0.680977 12 1 0 -1.231770 1.215588 -0.827008 13 1 0 -1.254405 1.146499 0.935555 14 1 0 -3.377304 0.230375 0.000180 15 1 0 -2.489873 -1.063047 0.818864 16 1 0 -2.466953 -0.966940 -0.951227 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6960539 2.0865137 1.9663570 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 4.652746541185 -0.701111002784 -0.061984459719 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 C1 Shell 2 SP 3 bf 2 - 5 4.652746541185 -0.701111002784 -0.061984459719 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 C1 Shell 3 SP 1 bf 6 - 9 4.652746541185 -0.701111002784 -0.061984459719 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.652746541185 -0.701111002784 -0.061984459719 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.309915313298 0.980433800023 0.041890706264 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 2.309915313298 0.980433800023 0.041890706264 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 2.309915313298 0.980433800023 0.041890706264 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.309915313298 0.980433800023 0.041890706264 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 0.000000000000 -0.522019796307 -0.136630308344 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 N3 Shell 10 SP 3 bf 32 - 35 0.000000000000 -0.522019796307 -0.136630308344 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 N3 Shell 11 SP 1 bf 36 - 39 0.000000000000 -0.522019796307 -0.136630308344 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 0.000000000000 -0.522019796307 -0.136630308344 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.309915018937 0.980433477314 0.041892424375 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 -2.309915018937 0.980433477314 0.041892424375 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 -2.309915018937 0.980433477314 0.041892424375 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.309915018937 0.980433477314 0.041892424375 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.652746914273 -0.701110584628 -0.061985205015 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 -4.652746914273 -0.701110584628 -0.061985205015 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 -4.652746914273 -0.701110584628 -0.061985205015 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.652746914273 -0.701110584628 -0.061985205015 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 6.382179248756 0.435344067602 0.000342275402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 6.382179248756 0.435344067602 0.000342275402 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 4.661866411101 -1.827253294811 -1.797557420806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 4.661866411101 -1.827253294811 -1.797557420806 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 4.705176042393 -2.008866622091 1.547430597272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 4.705176042393 -2.008866622091 1.547430597272 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 2.327711082091 2.297128354586 -1.562820672698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 2.327711082091 2.297128354586 -1.562820672698 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.370483786223 2.166570547426 1.767940613691 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 2.370483786223 2.166570547426 1.767940613691 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 0.000000000000 -1.823582941785 1.286859416723 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 0.000000000000 -1.823582941785 1.286859416723 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -2.327708669177 2.297128904109 -1.562817989458 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -2.327708669177 2.297128904109 -1.562817989458 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -2.370482813799 2.166569262652 1.767943193200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -2.370482813799 2.166569262652 1.767943193200 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 -6.382179222037 0.435345041198 0.000340748074 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 -6.382179222037 0.435345041198 0.000340748074 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 -4.705178435093 -2.008866840517 1.547429274468 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 -4.705178435093 -2.008866840517 1.547429274468 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 41 S 3 bf 96 - 96 -4.661866236264 -1.827252043768 -1.797558672899 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 42 S 1 bf 97 - 97 -4.661866236264 -1.827252043768 -1.797558672899 0.1612777588D+00 0.1000000000D+01 There are 97 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. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8965159724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 97 RedAO= T NBF= 97 NBsUse= 97 1.00D-06 NBFU= 97 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) 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) 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) = -213.796130064 A.U. after 12 cycles Convg = 0.4070D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 97 NOA= 21 NOB= 21 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.82D-15 Conv= 1.00D-12. Inverted reduced A of dimension 257 with in-core refinement. Isotropic polarizability for W= 0.000000 51.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30902 -10.20152 -10.20151 -10.17198 -10.17198 Alpha occ. eigenvalues -- -0.89529 -0.75664 -0.70504 -0.60356 -0.59880 Alpha occ. eigenvalues -- -0.47806 -0.45849 -0.43122 -0.42378 -0.39625 Alpha occ. eigenvalues -- -0.36620 -0.35927 -0.34365 -0.33754 -0.33223 Alpha occ. eigenvalues -- -0.21493 Alpha virt. eigenvalues -- 0.08859 0.11386 0.12244 0.14274 0.16077 Alpha virt. eigenvalues -- 0.16602 0.17090 0.17518 0.19421 0.20038 Alpha virt. eigenvalues -- 0.20240 0.22168 0.25413 0.26291 0.27652 Alpha virt. eigenvalues -- 0.49678 0.53075 0.53633 0.55406 0.56778 Alpha virt. eigenvalues -- 0.58128 0.63960 0.64037 0.65703 0.68167 Alpha virt. eigenvalues -- 0.73265 0.79706 0.81441 0.83620 0.87874 Alpha virt. eigenvalues -- 0.88713 0.89003 0.89650 0.91593 0.93026 Alpha virt. eigenvalues -- 0.95141 0.95840 0.97241 0.97344 1.02267 Alpha virt. eigenvalues -- 1.04112 1.09403 1.29870 1.36414 1.41872 Alpha virt. eigenvalues -- 1.44987 1.50214 1.61455 1.67161 1.73754 Alpha virt. eigenvalues -- 1.81511 1.91324 1.92668 1.94562 2.00053 Alpha virt. eigenvalues -- 2.02061 2.05840 2.06949 2.11202 2.21444 Alpha virt. eigenvalues -- 2.23784 2.26743 2.30507 2.32302 2.42071 Alpha virt. eigenvalues -- 2.45017 2.45526 2.57884 2.64779 2.79327 Alpha virt. eigenvalues -- 2.86540 3.90853 4.18935 4.19190 4.38699 Alpha virt. eigenvalues -- 4.46244 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.30902 -10.20152 -10.20151 -10.17198 -10.17198 1 1 C 1S 0.00001 0.00256 0.00251 0.70230 0.70190 2 2S 0.00009 0.00001 -0.00011 0.03541 0.03534 3 2PX 0.00001 0.00007 0.00004 -0.00002 0.00000 4 2PY -0.00001 -0.00006 -0.00007 -0.00001 -0.00001 5 2PZ 0.00001 0.00000 0.00000 0.00004 0.00003 6 3S -0.00025 0.00267 0.00371 -0.01242 -0.01206 7 3PX 0.00025 -0.00113 -0.00141 0.00077 0.00063 8 3PY 0.00002 0.00074 0.00104 -0.00042 -0.00028 9 3PZ -0.00016 -0.00001 -0.00001 -0.00009 0.00000 10 4XX -0.00007 -0.00024 -0.00024 -0.00649 -0.00650 11 4YY 0.00001 -0.00017 -0.00020 -0.00647 -0.00647 12 4ZZ -0.00001 -0.00006 -0.00011 -0.00642 -0.00645 13 4XY 0.00001 0.00012 0.00011 0.00006 0.00006 14 4XZ 0.00001 0.00002 0.00002 0.00001 0.00000 15 4YZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 16 2 C 1S -0.00001 0.70349 0.70088 -0.00269 -0.00271 17 2S 0.00005 0.03537 0.03489 -0.00019 -0.00038 18 2PX -0.00025 -0.00023 -0.00009 -0.00009 -0.00012 19 2PY -0.00017 -0.00006 -0.00014 0.00015 0.00006 20 2PZ -0.00006 -0.00003 -0.00004 0.00000 0.00001 21 3S 0.00040 -0.01350 -0.01247 0.00234 0.00379 22 3PX 0.00007 0.00050 -0.00068 0.00199 0.00095 23 3PY -0.00005 0.00018 0.00087 -0.00092 -0.00089 24 3PZ 0.00035 0.00022 0.00028 0.00002 -0.00019 25 4XX 0.00008 -0.00632 -0.00628 -0.00021 -0.00018 26 4YY 0.00003 -0.00627 -0.00632 -0.00013 -0.00018 27 4ZZ -0.00005 -0.00621 -0.00629 -0.00002 -0.00006 28 4XY 0.00007 0.00001 0.00005 0.00005 0.00011 29 4XZ 0.00001 0.00000 0.00000 0.00000 0.00002 30 4YZ 0.00002 -0.00002 0.00000 -0.00001 -0.00001 31 3 N 1S 0.99273 0.00000 -0.00020 0.00000 -0.00001 32 2S 0.03476 0.00000 -0.00028 0.00000 -0.00007 33 2PX 0.00000 -0.00019 0.00000 -0.00017 0.00000 34 2PY 0.00052 0.00000 -0.00018 0.00000 0.00008 35 2PZ 0.00105 0.00000 0.00002 0.00000 -0.00003 36 3S 0.00312 0.00001 0.00470 0.00000 -0.00058 37 3PX 0.00000 0.00193 0.00000 0.00098 0.00000 38 3PY -0.00044 0.00000 0.00083 0.00000 -0.00068 39 3PZ -0.00060 0.00000 -0.00009 0.00000 0.00021 40 4XX -0.00826 0.00000 -0.00061 0.00000 0.00004 41 4YY -0.00820 0.00000 -0.00047 0.00000 -0.00001 42 4ZZ -0.00815 0.00000 -0.00012 0.00000 -0.00008 43 4XY 0.00000 -0.00030 0.00000 0.00005 0.00000 44 4XZ 0.00000 -0.00004 0.00000 0.00001 0.00000 45 4YZ -0.00005 0.00000 -0.00005 0.00000 -0.00004 46 4 C 1S -0.00001 -0.70094 0.70343 0.00269 -0.00271 47 2S 0.00005 -0.03524 0.03502 0.00018 -0.00038 48 2PX 0.00025 -0.00022 0.00009 -0.00009 0.00012 49 2PY -0.00017 0.00006 -0.00014 -0.00015 0.00006 50 2PZ -0.00006 0.00003 -0.00004 0.00000 0.00001 51 3S 0.00040 0.01345 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-0.00944 0.21737 85 2S -0.00482 -0.01024 -0.03538 0.12785 0.21474 86 11 H 1S 0.00056 0.00000 0.00073 -0.00001 -0.00078 87 2S 0.00469 0.00063 0.00612 -0.00046 -0.00431 88 12 H 1S 0.00000 0.00000 0.00066 0.00000 -0.00012 89 2S 0.00001 0.00066 0.00648 -0.00010 -0.00207 90 13 H 1S 0.00000 0.00000 -0.00010 0.00000 0.00106 91 2S -0.00003 -0.00012 -0.00207 0.00106 0.01231 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00002 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00001 0.00000 -0.00003 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 -0.00004 0.00000 0.00004 86 87 88 89 90 86 11 H 1S 0.21238 87 2S 0.08676 0.10793 88 12 H 1S 0.00000 0.00063 0.21759 89 2S 0.00073 0.00612 0.11530 0.16297 90 13 H 1S -0.00001 -0.00046 -0.00058 -0.00944 0.21737 91 2S -0.00078 -0.00431 -0.01024 -0.03538 0.12785 92 14 H 1S 0.00000 -0.00001 -0.00001 -0.00045 -0.00001 93 2S 0.00001 -0.00019 -0.00048 -0.00231 -0.00011 94 15 H 1S 0.00000 0.00057 0.00000 0.00036 -0.00001 95 2S 0.00056 0.00469 0.00043 0.00447 -0.00074 96 16 H 1S 0.00000 -0.00001 -0.00001 -0.00062 0.00000 97 2S -0.00008 -0.00073 -0.00086 -0.00511 0.00046 91 92 93 94 95 91 2S 0.21474 92 14 H 1S -0.00024 0.21176 93 2S 0.00141 0.10911 0.14537 94 15 H 1S -0.00065 -0.00041 -0.00621 0.21216 95 2S -0.00482 -0.00652 -0.01811 0.11096 0.15020 96 16 H 1S 0.00035 -0.00041 -0.00629 -0.00043 -0.00663 97 2S 0.00546 -0.00567 -0.01425 -0.00642 -0.01963 96 97 96 16 H 1S 0.21051 97 2S 0.10394 0.13979 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.67823 3 2PX 0.70289 4 2PY 0.70534 5 2PZ 0.71742 6 3S 0.63401 7 3PX 0.30428 8 3PY 0.32724 9 3PZ 0.36166 10 4XX 0.00102 11 4YY -0.00175 12 4ZZ 0.00521 13 4XY 0.00917 14 4XZ 0.00154 15 4YZ 0.01213 16 2 C 1S 1.99201 17 2S 0.68690 18 2PX 0.65900 19 2PY 0.69147 20 2PZ 0.72609 21 3S 0.53846 22 3PX 0.18170 23 3PY 0.26342 24 3PZ 0.32684 25 4XX -0.00021 26 4YY -0.00181 27 4ZZ 0.00394 28 4XY 0.01348 29 4XZ 0.00652 30 4YZ 0.01754 31 3 N 1S 1.99186 32 2S 0.78090 33 2PX 0.74035 34 2PY 0.80207 35 2PZ 0.94888 36 3S 0.90322 37 3PX 0.31051 38 3PY 0.43201 39 3PZ 0.61662 40 4XX 0.00305 41 4YY -0.00196 42 4ZZ -0.01110 43 4XY 0.00965 44 4XZ 0.00501 45 4YZ 0.01030 46 4 C 1S 1.99201 47 2S 0.68690 48 2PX 0.65900 49 2PY 0.69147 50 2PZ 0.72609 51 3S 0.53846 52 3PX 0.18170 53 3PY 0.26342 54 3PZ 0.32684 55 4XX -0.00021 56 4YY -0.00181 57 4ZZ 0.00394 58 4XY 0.01348 59 4XZ 0.00652 60 4YZ 0.01754 61 5 C 1S 1.99187 62 2S 0.67823 63 2PX 0.70289 64 2PY 0.70534 65 2PZ 0.71742 66 3S 0.63401 67 3PX 0.30428 68 3PY 0.32724 69 3PZ 0.36166 70 4XX 0.00102 71 4YY -0.00175 72 4ZZ 0.00521 73 4XY 0.00917 74 4XZ 0.00154 75 4YZ 0.01213 76 6 H 1S 0.52641 77 2S 0.33068 78 7 H 1S 0.52466 79 2S 0.31651 80 8 H 1S 0.52736 81 2S 0.33572 82 9 H 1S 0.53439 83 2S 0.32741 84 10 H 1S 0.53355 85 2S 0.35918 86 11 H 1S 0.51713 87 2S 0.19854 88 12 H 1S 0.53439 89 2S 0.32741 90 13 H 1S 0.53355 91 2S 0.35918 92 14 H 1S 0.52641 93 2S 0.33068 94 15 H 1S 0.52736 95 2S 0.33572 96 16 H 1S 0.52466 97 2S 0.31651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086057 0.378084 -0.052332 0.004888 -0.000240 0.365268 2 C 0.378084 4.847543 0.323566 -0.041164 0.004888 -0.026987 3 N -0.052332 0.323566 6.893133 0.323566 -0.052332 0.003861 4 C 0.004888 -0.041164 0.323566 4.847543 0.378084 -0.000174 5 C -0.000240 0.004888 -0.052332 0.378084 5.086057 0.000002 6 H 0.365268 -0.026987 0.003861 -0.000174 0.000002 0.575348 7 H 0.372165 -0.032504 0.004198 -0.000005 -0.000002 -0.026619 8 H 0.376329 -0.033519 -0.004520 0.000044 0.000000 -0.031245 9 H -0.030393 0.380516 -0.048910 -0.003405 0.000101 -0.003242 10 H -0.046397 0.356619 -0.050691 -0.006671 -0.000019 0.001056 11 H -0.003254 -0.041494 0.297892 -0.041494 -0.003254 -0.000195 12 H 0.000101 -0.003405 -0.048910 0.380516 -0.030393 -0.000004 13 H -0.000019 -0.006671 -0.050691 0.356619 -0.046397 0.000021 14 H 0.000002 -0.000174 0.003861 -0.026987 0.365268 0.000000 15 H 0.000000 0.000044 -0.004520 -0.033519 0.376329 0.000000 16 H -0.000002 -0.000005 0.004198 -0.032504 0.372165 0.000000 7 8 9 10 11 12 1 C 0.372165 0.376329 -0.030393 -0.046397 -0.003254 0.000101 2 C -0.032504 -0.033519 0.380516 0.356619 -0.041494 -0.003405 3 N 0.004198 -0.004520 -0.048910 -0.050691 0.297892 -0.048910 4 C -0.000005 0.000044 -0.003405 -0.006671 -0.041494 0.380516 5 C -0.000002 0.000000 0.000101 -0.000019 -0.003254 -0.030393 6 H -0.026619 -0.031245 -0.003242 0.001056 -0.000195 -0.000004 7 H 0.558178 -0.033119 -0.006591 0.006274 -0.000807 -0.000038 8 H -0.033119 0.584273 0.005256 -0.006212 0.005819 0.000010 9 H -0.006591 0.005256 0.611168 -0.055648 0.007476 0.007800 10 H 0.006274 -0.006212 -0.055648 0.687803 -0.005567 -0.002289 11 H -0.000807 0.005819 0.007476 -0.005567 0.493827 0.007476 12 H -0.000038 0.000010 0.007800 -0.002289 0.007476 0.611168 13 H 0.000038 -0.000029 -0.002289 0.014440 -0.005567 -0.055648 14 H 0.000000 0.000000 -0.000004 0.000021 -0.000195 -0.003242 15 H 0.000000 -0.000003 0.000010 -0.000029 0.005819 0.005256 16 H 0.000004 0.000000 -0.000038 0.000038 -0.000807 -0.006591 13 14 15 16 1 C -0.000019 0.000002 0.000000 -0.000002 2 C -0.006671 -0.000174 0.000044 -0.000005 3 N -0.050691 0.003861 -0.004520 0.004198 4 C 0.356619 -0.026987 -0.033519 -0.032504 5 C -0.046397 0.365268 0.376329 0.372165 6 H 0.000021 0.000000 0.000000 0.000000 7 H 0.000038 0.000000 0.000000 0.000004 8 H -0.000029 0.000000 -0.000003 0.000000 9 H -0.002289 -0.000004 0.000010 -0.000038 10 H 0.014440 0.000021 -0.000029 0.000038 11 H -0.005567 -0.000195 0.005819 -0.000807 12 H -0.055648 -0.003242 0.005256 -0.006591 13 H 0.687803 0.001056 -0.006212 0.006274 14 H 0.001056 0.575348 -0.031245 -0.026619 15 H -0.006212 -0.031245 0.584273 -0.033119 16 H 0.006274 -0.026619 -0.033119 0.558178 Mulliken atomic charges: 1 1 C -0.450258 2 C -0.105338 3 N -0.541371 4 C -0.105338 5 C -0.450258 6 H 0.142910 7 H 0.158828 8 H 0.136917 9 H 0.138194 10 H 0.107271 11 H 0.284325 12 H 0.138194 13 H 0.107270 14 H 0.142910 15 H 0.136917 16 H 0.158828 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011603 2 C 0.140127 3 N -0.257046 4 C 0.140127 5 C -0.011603 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.068863 2 C 0.426527 3 N -0.545560 4 C 0.426528 5 C 0.068863 6 H -0.031648 7 H -0.013194 8 H -0.033745 9 H -0.058337 10 H -0.131927 11 H 0.092479 12 H -0.058337 13 H -0.131927 14 H -0.031648 15 H -0.033745 16 H -0.013194 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009723 2 C 0.236264 3 N -0.453082 4 C 0.236264 5 C -0.009723 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 671.9693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2720 Z= 0.8514 Tot= 0.8938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9748 YY= -33.8627 ZZ= -33.9109 XY= 0.0000 XZ= 0.0000 YZ= -1.6520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6080 YY= -0.2799 ZZ= -0.3281 XY= 0.0000 XZ= 0.0000 YZ= -1.6520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5438 ZZZ= 0.1403 XYY= 0.0000 XXY= 1.5013 XXZ= -0.9715 XZZ= 0.0000 YZZ= -0.9683 YYZ= 0.5231 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.4669 YYYY= -113.2798 ZZZZ= -64.4443 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -3.0350 ZZZX= 0.0000 ZZZY= -1.7178 XXYY= -143.1960 XXZZ= -135.5482 YYZZ= -27.1964 XXYZ= -0.3926 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.878965159724D+02 E-N=-8.704778166863D+02 KE= 2.116529970096D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.30902 21.95998 2 (A)--O -10.20152 15.88656 3 (A)--O -10.20151 15.88558 4 (A)--O -10.17198 15.88230 5 (A)--O -10.17198 15.88210 6 (A)--O -0.89529 1.71225 7 (A)--O -0.75664 1.37750 8 (A)--O -0.70504 1.45834 9 (A)--O -0.60356 1.42953 10 (A)--O -0.59880 1.27957 11 (A)--O -0.47806 1.04587 12 (A)--O -0.45849 1.14660 13 (A)--O -0.43122 0.93329 14 (A)--O -0.42378 1.22554 15 (A)--O -0.39625 1.06779 16 (A)--O -0.36620 1.10090 17 (A)--O -0.35927 1.15296 18 (A)--O -0.34365 1.18131 19 (A)--O -0.33754 1.29810 20 (A)--O -0.33223 1.28475 21 (A)--O -0.21493 1.63567 22 (A)--V 0.08859 0.96606 23 (A)--V 0.11386 0.96977 24 (A)--V 0.12244 0.90594 25 (A)--V 0.14274 1.05163 26 (A)--V 0.16077 1.18236 27 (A)--V 0.16602 1.03004 28 (A)--V 0.17090 0.93678 29 (A)--V 0.17518 0.94433 30 (A)--V 0.19421 1.06727 31 (A)--V 0.20038 0.99152 32 (A)--V 0.20240 1.03420 33 (A)--V 0.22168 1.62751 34 (A)--V 0.25413 1.49375 35 (A)--V 0.26291 1.74472 36 (A)--V 0.27652 1.51877 37 (A)--V 0.49678 1.79856 38 (A)--V 0.53075 1.78992 39 (A)--V 0.53633 1.69695 40 (A)--V 0.55406 1.59961 41 (A)--V 0.56778 1.68772 42 (A)--V 0.58128 2.00586 43 (A)--V 0.63960 2.91984 44 (A)--V 0.64037 2.39846 45 (A)--V 0.65703 2.03140 46 (A)--V 0.68167 2.67955 47 (A)--V 0.73265 2.19080 48 (A)--V 0.79706 2.48704 49 (A)--V 0.81441 2.34655 50 (A)--V 0.83620 2.69199 51 (A)--V 0.87874 2.75326 52 (A)--V 0.88713 2.60319 53 (A)--V 0.89003 2.67532 54 (A)--V 0.89650 2.57152 55 (A)--V 0.91593 2.59452 56 (A)--V 0.93026 2.30961 57 (A)--V 0.95141 2.48444 58 (A)--V 0.95840 2.91970 59 (A)--V 0.97241 2.75316 60 (A)--V 0.97344 2.70402 61 (A)--V 1.02267 2.08693 62 (A)--V 1.04112 2.29481 63 (A)--V 1.09403 2.22872 64 (A)--V 1.29870 2.32476 65 (A)--V 1.36414 2.50521 66 (A)--V 1.41872 2.56162 67 (A)--V 1.44987 2.61792 68 (A)--V 1.50214 2.41589 69 (A)--V 1.61455 2.86843 70 (A)--V 1.67161 2.68370 71 (A)--V 1.73754 2.95865 72 (A)--V 1.81511 2.98178 73 (A)--V 1.91324 3.08995 74 (A)--V 1.92668 3.46099 75 (A)--V 1.94562 3.26234 76 (A)--V 2.00053 3.30022 77 (A)--V 2.02061 3.23476 78 (A)--V 2.05840 3.56171 79 (A)--V 2.06949 3.51341 80 (A)--V 2.11202 3.40020 81 (A)--V 2.21444 3.54204 82 (A)--V 2.23784 3.65065 83 (A)--V 2.26743 3.63921 84 (A)--V 2.30507 3.68097 85 (A)--V 2.32302 3.65722 86 (A)--V 2.42071 3.73587 87 (A)--V 2.45017 3.79261 88 (A)--V 2.45526 3.88676 89 (A)--V 2.57884 4.18507 90 (A)--V 2.64779 4.31958 91 (A)--V 2.79327 4.34040 92 (A)--V 2.86540 4.51362 93 (A)--V 3.90853 10.12534 94 (A)--V 4.18935 10.19909 95 (A)--V 4.19190 10.25385 96 (A)--V 4.38699 10.30072 97 (A)--V 4.46244 10.29302 Total kinetic energy from orbitals= 2.116529970096D+02 Exact polarizability: 61.719 0.000 48.433 0.000 -0.619 45.665 Approx polarizability: 68.130 0.000 66.897 0.000 -1.271 64.553 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001544 0.000005453 -0.000000369 2 6 0.000003005 -0.000004529 0.000001504 3 7 0.000000693 0.000006299 -0.000001339 4 6 -0.000000020 -0.000005134 -0.000002497 5 6 0.000000108 0.000005247 -0.000002233 6 1 0.000000513 -0.000002472 0.000000658 7 1 0.000004341 0.000010308 -0.000003340 8 1 -0.000006160 0.000008166 0.000003075 9 1 0.000005606 -0.000011855 -0.000003196 10 1 -0.000003892 -0.000010645 0.000003282 11 1 -0.000006229 0.000005714 0.000003779 12 1 0.000006155 -0.000011793 -0.000002312 13 1 -0.000002955 -0.000010515 0.000004474 14 1 -0.000000183 -0.000002585 -0.000000249 15 1 -0.000005768 0.000008229 0.000003600 16 1 0.000003242 0.000010112 -0.000004836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011855 RMS 0.000005427 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) 0.000005( 17) 0.000000( 33) 2 C 0.000003( 2) -0.000005( 18) 0.000002( 34) 3 N 0.000001( 3) 0.000006( 19) -0.000001( 35) 4 C 0.000000( 4) -0.000005( 20) -0.000002( 36) 5 C 0.000000( 5) 0.000005( 21) -0.000002( 37) 6 H 0.000001( 6) -0.000002( 22) 0.000001( 38) 7 H 0.000004( 7) 0.000010( 23) -0.000003( 39) 8 H -0.000006( 8) 0.000008( 24) 0.000003( 40) 9 H 0.000006( 9) -0.000012( 25) -0.000003( 41) 10 H -0.000004( 10) -0.000011( 26) 0.000003( 42) 11 H -0.000006( 11) 0.000006( 27) 0.000004( 43) 12 H 0.000006( 12) -0.000012( 28) -0.000002( 44) 13 H -0.000003( 13) -0.000011( 29) 0.000004( 45) 14 H 0.000000( 14) -0.000003( 30) 0.000000( 46) 15 H -0.000006( 15) 0.000008( 31) 0.000004( 47) 16 H 0.000003( 16) 0.000010( 32) -0.000005( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000011855 RMS 0.000005427 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. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8965159724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 97 RedAO= T NBF= 97 NBsUse= 97 1.00D-06 NBFU= 97 The nuclear repulsion energy is now 187.8965159737 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) = -213.796240264 A.U. after 9 cycles Convg = 0.4166D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 97 NOA= 21 NOB= 21 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 51.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30904 -10.20495 -10.19809 -10.17899 -10.16500 Alpha occ. eigenvalues -- -0.89533 -0.75711 -0.70470 -0.60552 -0.59680 Alpha occ. eigenvalues -- -0.47839 -0.45872 -0.43205 -0.42305 -0.39656 Alpha occ. eigenvalues -- -0.36781 -0.35830 -0.34426 -0.33606 -0.33153 Alpha occ. eigenvalues -- -0.21493 Alpha virt. eigenvalues -- 0.08772 0.11367 0.12213 0.14279 0.15826 Alpha virt. eigenvalues -- 0.16390 0.17256 0.17736 0.19398 0.19855 Alpha virt. eigenvalues -- 0.20605 0.22147 0.25366 0.26349 0.27697 Alpha virt. eigenvalues -- 0.49659 0.53014 0.53638 0.55188 0.56993 Alpha virt. eigenvalues -- 0.58156 0.63951 0.64053 0.65688 0.68196 Alpha virt. eigenvalues -- 0.73284 0.79668 0.81462 0.83615 0.87546 Alpha virt. eigenvalues -- 0.88682 0.88966 0.89910 0.91675 0.93058 Alpha virt. eigenvalues -- 0.95064 0.95840 0.96833 0.97843 1.02282 Alpha virt. eigenvalues -- 1.04118 1.09409 1.29851 1.36425 1.41875 Alpha virt. eigenvalues -- 1.44978 1.50214 1.61450 1.67167 1.73759 Alpha virt. eigenvalues -- 1.81500 1.91319 1.92615 1.94597 2.00061 Alpha virt. eigenvalues -- 2.02071 2.05841 2.06944 2.11210 2.21428 Alpha virt. eigenvalues -- 2.23750 2.26733 2.30537 2.32310 2.42087 Alpha virt. eigenvalues -- 2.45021 2.45532 2.57873 2.64788 2.79330 Alpha virt. eigenvalues -- 2.86543 3.90852 4.18480 4.19640 4.38675 Alpha virt. eigenvalues -- 4.46270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092210 0.376608 -0.052574 0.004873 -0.000240 0.362541 2 C 0.376608 4.845369 0.325758 -0.041177 0.004903 -0.027175 3 N -0.052574 0.325758 6.893315 0.321155 -0.052097 0.003924 4 C 0.004873 -0.041177 0.321155 4.850441 0.379206 -0.000174 5 C -0.000240 0.004903 -0.052097 0.379206 5.080581 0.000003 6 H 0.362541 -0.027175 0.003924 -0.000174 0.000003 0.588743 7 H 0.371319 -0.032098 0.004543 -0.000004 -0.000002 -0.027303 8 H 0.375980 -0.033112 -0.004423 0.000043 -0.000001 -0.032168 9 H -0.030598 0.380427 -0.049021 -0.003224 0.000094 -0.003295 10 H -0.047146 0.354880 -0.050482 -0.006239 -0.000023 0.001220 11 H -0.003452 -0.041743 0.297865 -0.041242 -0.003046 -0.000194 12 H 0.000108 -0.003582 -0.048808 0.380576 -0.030178 -0.000004 13 H -0.000013 -0.007092 -0.050889 0.358264 -0.045660 0.000021 14 H 0.000002 -0.000173 0.003798 -0.026780 0.367721 0.000000 15 H 0.000000 0.000045 -0.004617 -0.033921 0.376665 0.000000 16 H -0.000001 -0.000004 0.003869 -0.032908 0.372964 0.000000 7 8 9 10 11 12 1 C 0.371319 0.375980 -0.030598 -0.047146 -0.003452 0.000108 2 C -0.032098 -0.033112 0.380427 0.354880 -0.041743 -0.003582 3 N 0.004543 -0.004423 -0.049021 -0.050482 0.297865 -0.048808 4 C -0.000004 0.000043 -0.003224 -0.006239 -0.041242 0.380576 5 C -0.000002 -0.000001 0.000094 -0.000023 -0.003046 -0.030178 6 H -0.027303 -0.032168 -0.003295 0.001220 -0.000194 -0.000004 7 H 0.560296 -0.033321 -0.006683 0.006366 -0.000818 -0.000039 8 H -0.033321 0.586645 0.005300 -0.006298 0.005782 0.000010 9 H -0.006683 0.005300 0.613066 -0.056178 0.007502 0.007804 10 H 0.006366 -0.006298 -0.056178 0.691728 -0.005642 -0.002295 11 H -0.000818 0.005782 0.007502 -0.005642 0.493836 0.007452 12 H -0.000039 0.000010 0.007804 -0.002295 0.007452 0.609303 13 H 0.000038 -0.000029 -0.002285 0.014444 -0.005496 -0.055144 14 H 0.000000 0.000000 -0.000004 0.000020 -0.000196 -0.003192 15 H 0.000000 -0.000003 0.000010 -0.000029 0.005861 0.005214 16 H 0.000004 0.000000 -0.000038 0.000038 -0.000797 -0.006506 13 14 15 16 1 C -0.000013 0.000002 0.000000 -0.000001 2 C -0.007092 -0.000173 0.000045 -0.000004 3 N -0.050889 0.003798 -0.004617 0.003869 4 C 0.358264 -0.026780 -0.033921 -0.032908 5 C -0.045660 0.367721 0.376665 0.372964 6 H 0.000021 0.000000 0.000000 0.000000 7 H 0.000038 0.000000 0.000000 0.000004 8 H -0.000029 0.000000 -0.000003 0.000000 9 H -0.002285 -0.000004 0.000010 -0.000038 10 H 0.014444 0.000020 -0.000029 0.000038 11 H -0.005496 -0.000196 0.005861 -0.000797 12 H -0.055144 -0.003192 0.005214 -0.006506 13 H 0.683969 0.000903 -0.006131 0.006187 14 H 0.000903 0.562286 -0.030336 -0.025935 15 H -0.006131 -0.030336 0.581915 -0.032929 16 H 0.006187 -0.025935 -0.032929 0.556098 Mulliken atomic charges: 1 1 C -0.449618 2 C -0.101832 3 N -0.541318 4 C -0.108889 5 C -0.450888 6 H 0.133861 7 H 0.157703 8 H 0.135595 9 H 0.137124 10 H 0.105635 11 H 0.284329 12 H 0.139282 13 H 0.108913 14 H 0.151886 15 H 0.138257 16 H 0.159960 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022459 2 C 0.140926 3 N -0.256989 4 C 0.139306 5 C -0.000785 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.071669 2 C 0.426541 3 N -0.545577 4 C 0.426503 5 C 0.065964 6 H -0.040385 7 H -0.014728 8 H -0.035447 9 H -0.058695 10 H -0.133886 11 H 0.092490 12 H -0.057929 13 H -0.129961 14 H -0.022957 15 H -0.031988 16 H -0.011614 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018892 2 C 0.233960 3 N -0.453087 4 C 0.238613 5 C -0.000594 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 671.9717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2965 Y= 0.2717 Z= 0.8513 Tot= 0.9415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9775 YY= -33.8630 ZZ= -33.9112 XY= -0.0158 XZ= -0.0080 YZ= -1.6522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6064 YY= -0.2791 ZZ= -0.3273 XY= -0.0158 XZ= -0.0080 YZ= -1.6522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6807 YYY= -1.5443 ZZZ= 0.1401 XYY= -0.3149 XXY= 1.4993 XXZ= -0.9717 XZZ= -0.2029 YZZ= -0.9685 YYZ= 0.5230 XYZ= -0.0198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.5271 YYYY= -113.2817 ZZZZ= -64.4453 XXXY= -0.0232 XXXZ= -0.0242 YYYX= 0.0112 YYYZ= -3.0354 ZZZX= -0.0165 ZZZY= -1.7182 XXYY= -143.1998 XXZZ= -135.5506 YYZZ= -27.1970 XXYZ= -0.3934 YYXZ= -0.0239 ZZXY= 0.0211 N-N= 1.878965159737D+02 E-N=-8.704776378488D+02 KE= 2.116530274510D+02 Exact polarizability: 61.732 0.106 48.434 0.033 -0.618 45.663 Approx polarizability: 68.152 0.177 66.903 0.066 -1.270 64.555 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025605 -0.000022977 -0.000009804 2 6 -0.001052993 -0.000448569 0.000101709 3 7 0.001575378 -0.000006671 0.000001489 4 6 -0.001052267 0.000457174 -0.000111886 5 6 0.000035218 0.000002533 0.000017292 6 1 0.000290429 0.000185493 0.000019721 7 1 -0.000109367 -0.000088471 -0.000022839 8 1 -0.000063010 -0.000072670 0.000021152 9 1 0.000020257 0.000034997 -0.000000289 10 1 0.000204564 0.000153366 0.000083206 11 1 -0.000178031 0.000004789 0.000009370 12 1 0.000019710 -0.000045105 -0.000029125 13 1 0.000200150 -0.000139294 -0.000096295 14 1 0.000259608 -0.000174971 -0.000023344 15 1 -0.000066199 0.000084526 0.000001417 16 1 -0.000109052 0.000075848 0.000038226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575378 RMS 0.000341257 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. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8965159724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 97 RedAO= T NBF= 97 NBsUse= 97 1.00D-06 NBFU= 97 The nuclear repulsion energy is now 187.8965159710 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) = -213.796240264 A.U. after 9 cycles Convg = 0.4166D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 97 NOA= 21 NOB= 21 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 51.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30904 -10.20495 -10.19809 -10.17899 -10.16500 Alpha occ. eigenvalues -- -0.89533 -0.75711 -0.70470 -0.60552 -0.59680 Alpha occ. eigenvalues -- -0.47839 -0.45872 -0.43205 -0.42305 -0.39656 Alpha occ. eigenvalues -- -0.36781 -0.35830 -0.34426 -0.33606 -0.33153 Alpha occ. eigenvalues -- -0.21493 Alpha virt. eigenvalues -- 0.08772 0.11367 0.12213 0.14279 0.15826 Alpha virt. eigenvalues -- 0.16390 0.17256 0.17736 0.19398 0.19855 Alpha virt. eigenvalues -- 0.20605 0.22147 0.25366 0.26349 0.27697 Alpha virt. eigenvalues -- 0.49659 0.53014 0.53638 0.55188 0.56993 Alpha virt. eigenvalues -- 0.58156 0.63951 0.64053 0.65688 0.68196 Alpha virt. eigenvalues -- 0.73284 0.79668 0.81462 0.83615 0.87546 Alpha virt. eigenvalues -- 0.88682 0.88966 0.89910 0.91675 0.93058 Alpha virt. eigenvalues -- 0.95064 0.95840 0.96833 0.97843 1.02282 Alpha virt. eigenvalues -- 1.04118 1.09409 1.29851 1.36425 1.41875 Alpha virt. eigenvalues -- 1.44978 1.50214 1.61450 1.67167 1.73759 Alpha virt. eigenvalues -- 1.81500 1.91319 1.92614 1.94597 2.00061 Alpha virt. eigenvalues -- 2.02071 2.05841 2.06944 2.11210 2.21428 Alpha virt. eigenvalues -- 2.23750 2.26733 2.30537 2.32310 2.42087 Alpha virt. eigenvalues -- 2.45021 2.45532 2.57873 2.64788 2.79330 Alpha virt. eigenvalues -- 2.86543 3.90852 4.18480 4.19640 4.38675 Alpha virt. eigenvalues -- 4.46270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.080581 0.379206 -0.052097 0.004903 -0.000240 0.367721 2 C 0.379206 4.850441 0.321155 -0.041177 0.004873 -0.026780 3 N -0.052097 0.321155 6.893315 0.325758 -0.052574 0.003798 4 C 0.004903 -0.041177 0.325758 4.845369 0.376608 -0.000173 5 C -0.000240 0.004873 -0.052574 0.376608 5.092210 0.000002 6 H 0.367721 -0.026780 0.003798 -0.000173 0.000002 0.562286 7 H 0.372964 -0.032908 0.003869 -0.000004 -0.000001 -0.025935 8 H 0.376665 -0.033921 -0.004617 0.000045 0.000000 -0.030336 9 H -0.030178 0.380576 -0.048808 -0.003582 0.000108 -0.003192 10 H -0.045660 0.358264 -0.050889 -0.007092 -0.000013 0.000903 11 H -0.003047 -0.041242 0.297865 -0.041743 -0.003452 -0.000196 12 H 0.000094 -0.003224 -0.049021 0.380427 -0.030598 -0.000004 13 H -0.000023 -0.006239 -0.050482 0.354880 -0.047146 0.000020 14 H 0.000003 -0.000174 0.003924 -0.027175 0.362541 0.000000 15 H -0.000001 0.000043 -0.004423 -0.033112 0.375980 0.000000 16 H -0.000002 -0.000004 0.004543 -0.032098 0.371319 0.000000 7 8 9 10 11 12 1 C 0.372964 0.376665 -0.030178 -0.045660 -0.003047 0.000094 2 C -0.032908 -0.033921 0.380576 0.358264 -0.041242 -0.003224 3 N 0.003869 -0.004617 -0.048808 -0.050889 0.297865 -0.049021 4 C -0.000004 0.000045 -0.003582 -0.007092 -0.041743 0.380427 5 C -0.000001 0.000000 0.000108 -0.000013 -0.003452 -0.030598 6 H -0.025935 -0.030336 -0.003192 0.000903 -0.000196 -0.000004 7 H 0.556098 -0.032929 -0.006506 0.006187 -0.000797 -0.000038 8 H -0.032929 0.581915 0.005214 -0.006131 0.005861 0.000010 9 H -0.006506 0.005214 0.609303 -0.055144 0.007452 0.007804 10 H 0.006187 -0.006131 -0.055144 0.683969 -0.005496 -0.002285 11 H -0.000797 0.005861 0.007452 -0.005496 0.493836 0.007502 12 H -0.000038 0.000010 0.007804 -0.002285 0.007502 0.613066 13 H 0.000038 -0.000029 -0.002295 0.014444 -0.005642 -0.056178 14 H 0.000000 0.000000 -0.000004 0.000021 -0.000194 -0.003295 15 H 0.000000 -0.000003 0.000010 -0.000029 0.005782 0.005300 16 H 0.000004 0.000000 -0.000039 0.000038 -0.000818 -0.006683 13 14 15 16 1 C -0.000023 0.000003 -0.000001 -0.000002 2 C -0.006239 -0.000174 0.000043 -0.000004 3 N -0.050482 0.003924 -0.004423 0.004543 4 C 0.354880 -0.027175 -0.033112 -0.032098 5 C -0.047146 0.362541 0.375980 0.371319 6 H 0.000020 0.000000 0.000000 0.000000 7 H 0.000038 0.000000 0.000000 0.000004 8 H -0.000029 0.000000 -0.000003 0.000000 9 H -0.002295 -0.000004 0.000010 -0.000039 10 H 0.014444 0.000021 -0.000029 0.000038 11 H -0.005642 -0.000194 0.005782 -0.000818 12 H -0.056178 -0.003295 0.005300 -0.006683 13 H 0.691728 0.001220 -0.006298 0.006366 14 H 0.001220 0.588743 -0.032168 -0.027303 15 H -0.006298 -0.032168 0.586645 -0.033321 16 H 0.006366 -0.027303 -0.033321 0.560295 Mulliken atomic charges: 1 1 C -0.450888 2 C -0.108889 3 N -0.541318 4 C -0.101832 5 C -0.449618 6 H 0.151886 7 H 0.159960 8 H 0.138257 9 H 0.139282 10 H 0.108913 11 H 0.284329 12 H 0.137124 13 H 0.105635 14 H 0.133861 15 H 0.135595 16 H 0.157703 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000785 2 C 0.139306 3 N -0.256989 4 C 0.140926 5 C -0.022459 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.065964 2 C 0.426503 3 N -0.545577 4 C 0.426541 5 C 0.071669 6 H -0.022957 7 H -0.011614 8 H -0.031988 9 H -0.057929 10 H -0.129961 11 H 0.092490 12 H -0.058695 13 H -0.133886 14 H -0.040385 15 H -0.035447 16 H -0.014728 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000594 2 C 0.238613 3 N -0.453087 4 C 0.233960 5 C -0.018892 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 671.9717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2965 Y= 0.2717 Z= 0.8513 Tot= 0.9415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9775 YY= -33.8630 ZZ= -33.9112 XY= 0.0158 XZ= 0.0080 YZ= -1.6522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6064 YY= -0.2791 ZZ= -0.3273 XY= 0.0158 XZ= 0.0080 YZ= -1.6522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6807 YYY= -1.5443 ZZZ= 0.1401 XYY= 0.3149 XXY= 1.4993 XXZ= -0.9717 XZZ= 0.2029 YZZ= -0.9685 YYZ= 0.5230 XYZ= 0.0198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.5271 YYYY= -113.2817 ZZZZ= -64.4453 XXXY= 0.0232 XXXZ= 0.0242 YYYX= -0.0112 YYYZ= -3.0354 ZZZX= 0.0165 ZZZY= -1.7182 XXYY= -143.1998 XXZZ= -135.5506 YYZZ= -27.1970 XXYZ= -0.3934 YYXZ= 0.0239 ZZXY= -0.0211 N-N= 1.878965159710D+02 E-N=-8.704776378541D+02 KE= 2.116530274498D+02 Exact polarizability: 61.732 -0.106 48.434 -0.033 -0.618 45.663 Approx polarizability: 68.152 -0.177 66.903 -0.066 -1.270 64.555 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035184 0.000002485 0.000017253 2 6 0.001052279 0.000457095 -0.000111799 3 7 -0.001575318 -0.000006671 0.000001490 4 6 0.001053006 -0.000448489 0.000101621 5 6 -0.000025572 -0.000022928 -0.000009766 6 1 -0.000259620 -0.000174995 -0.000023350 7 1 0.000109078 0.000075848 0.000038234 8 1 0.000066221 0.000084530 0.000001420 9 1 -0.000019837 -0.000045191 -0.000029091 10 1 -0.000200199 -0.000139248 -0.000096266 11 1 0.000178158 0.000004789 0.000009370 12 1 -0.000020384 0.000035083 -0.000000323 13 1 -0.000204613 0.000153320 0.000083177 14 1 -0.000290441 0.000185516 0.000019727 15 1 0.000063032 -0.000072675 0.000021149 16 1 0.000109393 -0.000088470 -0.000022846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575318 RMS 0.000341251 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. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8965159724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 97 RedAO= T NBF= 97 NBsUse= 97 1.00D-06 NBFU= 97 The nuclear repulsion energy is now 187.8965159724 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) = -213.796014324 A.U. after 9 cycles Convg = 0.2412D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 97 NOA= 21 NOB= 21 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 51.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30907 -10.20285 -10.20285 -10.17110 -10.17109 Alpha occ. eigenvalues -- -0.89564 -0.75682 -0.70466 -0.60357 -0.59942 Alpha occ. eigenvalues -- -0.47867 -0.45908 -0.43129 -0.42367 -0.39587 Alpha occ. eigenvalues -- -0.36557 -0.35911 -0.34400 -0.33770 -0.33248 Alpha occ. eigenvalues -- -0.21522 Alpha virt. eigenvalues -- 0.08865 0.11391 0.12145 0.14327 0.16063 Alpha virt. eigenvalues -- 0.16554 0.17203 0.17592 0.19256 0.19871 Alpha virt. eigenvalues -- 0.20287 0.22161 0.25388 0.26211 0.27693 Alpha virt. eigenvalues -- 0.49679 0.53033 0.53643 0.55413 0.56797 Alpha virt. eigenvalues -- 0.58150 0.63930 0.64031 0.65662 0.68141 Alpha virt. eigenvalues -- 0.73236 0.79644 0.81369 0.83540 0.87821 Alpha virt. eigenvalues -- 0.88758 0.89182 0.89659 0.91576 0.92950 Alpha virt. eigenvalues -- 0.95074 0.95958 0.97256 0.97343 1.02201 Alpha virt. eigenvalues -- 1.04136 1.09419 1.29886 1.36424 1.41840 Alpha virt. eigenvalues -- 1.44945 1.50126 1.61455 1.67149 1.73776 Alpha virt. eigenvalues -- 1.81498 1.91324 1.92639 1.94526 2.00040 Alpha virt. eigenvalues -- 2.02040 2.05782 2.06907 2.11179 2.21442 Alpha virt. eigenvalues -- 2.23827 2.26692 2.30555 2.32351 2.42070 Alpha virt. eigenvalues -- 2.44919 2.45519 2.57867 2.64743 2.79281 Alpha virt. eigenvalues -- 2.86497 3.90850 4.18969 4.19192 4.38651 Alpha virt. eigenvalues -- 4.46182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083805 0.378765 -0.052352 0.004886 -0.000235 0.363874 2 C 0.378765 4.849322 0.324551 -0.040896 0.004886 -0.027549 3 N -0.052352 0.324551 6.887187 0.324551 -0.052352 0.003914 4 C 0.004886 -0.040896 0.324551 4.849322 0.378765 -0.000179 5 C -0.000235 0.004886 -0.052352 0.378765 5.083805 0.000002 6 H 0.363874 -0.027549 0.003914 -0.000179 0.000002 0.582079 7 H 0.373494 -0.032396 0.004064 -0.000004 -0.000002 -0.026668 8 H 0.377925 -0.033313 -0.004465 0.000048 -0.000001 -0.031200 9 H -0.030444 0.379046 -0.049355 -0.003479 0.000099 -0.003283 10 H -0.046523 0.353546 -0.050771 -0.007102 -0.000020 0.001090 11 H -0.003124 -0.041140 0.299652 -0.041140 -0.003124 -0.000190 12 H 0.000099 -0.003479 -0.049355 0.379046 -0.030444 -0.000004 13 H -0.000020 -0.007102 -0.050771 0.353546 -0.046523 0.000021 14 H 0.000002 -0.000179 0.003914 -0.027549 0.363874 0.000000 15 H -0.000001 0.000048 -0.004465 -0.033313 0.377925 0.000000 16 H -0.000002 -0.000004 0.004064 -0.032396 0.373494 0.000000 7 8 9 10 11 12 1 C 0.373494 0.377925 -0.030444 -0.046523 -0.003124 0.000099 2 C -0.032396 -0.033313 0.379046 0.353546 -0.041140 -0.003479 3 N 0.004064 -0.004465 -0.049355 -0.050771 0.299652 -0.049355 4 C -0.000004 0.000048 -0.003479 -0.007102 -0.041140 0.379046 5 C -0.000002 -0.000001 0.000099 -0.000020 -0.003124 -0.030444 6 H -0.026668 -0.031200 -0.003283 0.001090 -0.000190 -0.000004 7 H 0.550625 -0.032024 -0.006598 0.006273 -0.000790 -0.000038 8 H -0.032024 0.575503 0.005257 -0.006218 0.005654 0.000010 9 H -0.006598 0.005257 0.620657 -0.057312 0.007470 0.008025 10 H 0.006273 -0.006218 -0.057312 0.698483 -0.005549 -0.002358 11 H -0.000790 0.005654 0.007470 -0.005549 0.486714 0.007470 12 H -0.000038 0.000010 0.008025 -0.002358 0.007470 0.620657 13 H 0.000038 -0.000030 -0.002358 0.014927 -0.005549 -0.057312 14 H 0.000000 0.000000 -0.000004 0.000021 -0.000190 -0.003283 15 H 0.000000 -0.000003 0.000010 -0.000030 0.005654 0.005257 16 H 0.000004 0.000000 -0.000038 0.000038 -0.000790 -0.006598 13 14 15 16 1 C -0.000020 0.000002 -0.000001 -0.000002 2 C -0.007102 -0.000179 0.000048 -0.000004 3 N -0.050771 0.003914 -0.004465 0.004064 4 C 0.353546 -0.027549 -0.033313 -0.032396 5 C -0.046523 0.363874 0.377925 0.373494 6 H 0.000021 0.000000 0.000000 0.000000 7 H 0.000038 0.000000 0.000000 0.000004 8 H -0.000030 0.000000 -0.000003 0.000000 9 H -0.002358 -0.000004 0.000010 -0.000038 10 H 0.014927 0.000021 -0.000030 0.000038 11 H -0.005549 -0.000190 0.005654 -0.000790 12 H -0.057312 -0.003283 0.005257 -0.006598 13 H 0.698483 0.001090 -0.006218 0.006273 14 H 0.001090 0.582079 -0.031200 -0.026668 15 H -0.006218 -0.031200 0.575503 -0.032024 16 H 0.006273 -0.026668 -0.032024 0.550625 Mulliken atomic charges: 1 1 C -0.450150 2 C -0.104107 3 N -0.538014 4 C -0.104107 5 C -0.450150 6 H 0.138090 7 H 0.164022 8 H 0.142855 9 H 0.132307 10 H 0.101504 11 H 0.288971 12 H 0.132307 13 H 0.101504 14 H 0.138090 15 H 0.142855 16 H 0.164022 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005183 2 C 0.129704 3 N -0.249043 4 C 0.129704 5 C -0.005183 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.066990 2 C 0.431884 3 N -0.547401 4 C 0.431884 5 C 0.066989 6 H -0.035098 7 H -0.008776 8 H -0.028631 9 H -0.063666 10 H -0.137921 11 H 0.097836 12 H -0.063666 13 H -0.137921 14 H -0.035098 15 H -0.028631 16 H -0.008776 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005515 2 C 0.230297 3 N -0.449565 4 C 0.230298 5 C -0.005515 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 671.9777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0393 Z= 0.8542 Tot= 0.8551 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9694 YY= -33.8797 ZZ= -33.9106 XY= 0.0000 XZ= 0.0000 YZ= -1.6706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6171 YY= -0.2931 ZZ= -0.3240 XY= 0.0000 XZ= 0.0000 YZ= -1.6706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.1638 ZZZ= 0.1248 XYY= 0.0000 XXY= 0.5195 XXZ= -0.9868 XZZ= 0.0000 YZZ= -1.2547 YYZ= 0.5369 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -747.3127 YYYY= -113.4339 ZZZZ= -64.4562 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -3.0914 ZZZX= 0.0000 ZZZY= -1.7640 XXYY= -142.7894 XXZZ= -135.2981 YYZZ= -27.2402 XXYZ= -0.4235 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.878965159724D+02 E-N=-8.704718897912D+02 KE= 2.116526007659D+02 Exact polarizability: 61.825 0.000 48.453 0.000 -0.572 45.659 Approx polarizability: 68.259 0.000 66.962 0.000 -1.172 64.557 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072090 -0.000194275 0.000062770 2 6 -0.000244740 -0.000674854 -0.000170833 3 7 0.000000030 0.000934828 0.000472023 4 6 0.000244752 -0.000674774 -0.000170921 5 6 0.000072123 -0.000194226 0.000062809 6 1 0.000124043 0.000033444 0.000006294 7 1 -0.000003846 0.000022179 0.000183530 8 1 0.000008857 0.000094346 -0.000212383 9 1 -0.000060216 0.000137919 -0.000223785 10 1 -0.000021516 0.000234656 0.000303482 11 1 0.000000063 -0.000241847 -0.000370058 12 1 0.000060090 0.000138005 -0.000223819 13 1 0.000021467 0.000234611 0.000303454 14 1 -0.000124055 0.000033468 0.000006300 15 1 -0.000008834 0.000094342 -0.000212386 16 1 0.000003872 0.000022180 0.000183523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934828 RMS 0.000255162 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. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8965159724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 97 RedAO= T NBF= 97 NBsUse= 97 1.00D-06 NBFU= 97 The nuclear repulsion energy is now 187.8965159724 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) = -213.796418756 A.U. after 9 cycles Convg = 0.2078D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 97 NOA= 21 NOB= 21 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 51.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30900 -10.20020 -10.20020 -10.17289 -10.17289 Alpha occ. eigenvalues -- -0.89496 -0.75651 -0.70546 -0.60355 -0.59820 Alpha occ. eigenvalues -- -0.47749 -0.45794 -0.43122 -0.42392 -0.39665 Alpha occ. eigenvalues -- -0.36683 -0.35942 -0.34328 -0.33737 -0.33198 Alpha occ. eigenvalues -- -0.21466 Alpha virt. eigenvalues -- 0.08817 0.11360 0.12364 0.14197 0.16100 Alpha virt. eigenvalues -- 0.16640 0.16971 0.17415 0.19603 0.20218 Alpha virt. eigenvalues -- 0.20238 0.22174 0.25446 0.26366 0.27613 Alpha virt. eigenvalues -- 0.49675 0.53114 0.53620 0.55396 0.56758 Alpha virt. eigenvalues -- 0.58105 0.63992 0.64044 0.65743 0.68194 Alpha virt. eigenvalues -- 0.73292 0.79767 0.81492 0.83717 0.87922 Alpha virt. eigenvalues -- 0.88661 0.88823 0.89617 0.91604 0.93128 Alpha virt. eigenvalues -- 0.95180 0.95719 0.97148 0.97460 1.02335 Alpha virt. eigenvalues -- 1.04089 1.09385 1.29853 1.36401 1.41902 Alpha virt. eigenvalues -- 1.45028 1.50302 1.61454 1.67171 1.73731 Alpha virt. eigenvalues -- 1.81523 1.91321 1.92694 1.94596 2.00065 Alpha virt. eigenvalues -- 2.02081 2.05897 2.06990 2.11223 2.21442 Alpha virt. eigenvalues -- 2.23739 2.26796 2.30457 2.32252 2.42071 Alpha virt. eigenvalues -- 2.45113 2.45533 2.57901 2.64814 2.79372 Alpha virt. eigenvalues -- 2.86583 3.90855 4.18898 4.19185 4.38746 Alpha virt. eigenvalues -- 4.46305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088602 0.377288 -0.052308 0.004889 -0.000246 0.366609 2 C 0.377288 4.846144 0.322511 -0.041404 0.004889 -0.026430 3 N -0.052308 0.322511 6.899210 0.322511 -0.052308 0.003808 4 C 0.004889 -0.041404 0.322511 4.846144 0.377288 -0.000169 5 C -0.000246 0.004889 -0.052308 0.377288 5.088602 0.000002 6 H 0.366609 -0.026430 0.003808 -0.000169 0.000002 0.568669 7 H 0.370763 -0.032608 0.004334 -0.000005 -0.000002 -0.026568 8 H 0.374638 -0.033722 -0.004578 0.000040 0.000000 -0.031287 9 H -0.030337 0.381894 -0.048465 -0.003333 0.000103 -0.003202 10 H -0.046266 0.359563 -0.050599 -0.006256 -0.000017 0.001022 11 H -0.003387 -0.041852 0.296051 -0.041853 -0.003387 -0.000200 12 H 0.000103 -0.003333 -0.048465 0.381894 -0.030337 -0.000004 13 H -0.000017 -0.006256 -0.050599 0.359563 -0.046266 0.000020 14 H 0.000002 -0.000169 0.003808 -0.026430 0.366609 0.000000 15 H 0.000000 0.000040 -0.004578 -0.033722 0.374638 0.000000 16 H -0.000002 -0.000005 0.004334 -0.032608 0.370763 0.000000 7 8 9 10 11 12 1 C 0.370763 0.374638 -0.030337 -0.046266 -0.003387 0.000103 2 C -0.032608 -0.033722 0.381894 0.359563 -0.041852 -0.003333 3 N 0.004334 -0.004578 -0.048465 -0.050599 0.296051 -0.048465 4 C -0.000005 0.000040 -0.003333 -0.006256 -0.041853 0.381894 5 C -0.000002 0.000000 0.000103 -0.000017 -0.003387 -0.030337 6 H -0.026568 -0.031287 -0.003202 0.001022 -0.000200 -0.000004 7 H 0.565831 -0.034234 -0.006584 0.006273 -0.000825 -0.000038 8 H -0.034234 0.593166 0.005254 -0.006205 0.005989 0.000010 9 H -0.006584 0.005254 0.601814 -0.054014 0.007480 0.007581 10 H 0.006273 -0.006205 -0.054014 0.677289 -0.005584 -0.002222 11 H -0.000825 0.005989 0.007480 -0.005584 0.501055 0.007480 12 H -0.000038 0.000010 0.007581 -0.002222 0.007480 0.601814 13 H 0.000038 -0.000029 -0.002222 0.013968 -0.005584 -0.054014 14 H 0.000000 0.000000 -0.000004 0.000020 -0.000200 -0.003202 15 H 0.000000 -0.000003 0.000010 -0.000029 0.005989 0.005254 16 H 0.000004 0.000000 -0.000038 0.000038 -0.000825 -0.006584 13 14 15 16 1 C -0.000017 0.000002 0.000000 -0.000002 2 C -0.006256 -0.000169 0.000040 -0.000005 3 N -0.050599 0.003808 -0.004578 0.004334 4 C 0.359563 -0.026430 -0.033722 -0.032608 5 C -0.046266 0.366609 0.374638 0.370763 6 H 0.000020 0.000000 0.000000 0.000000 7 H 0.000038 0.000000 0.000000 0.000004 8 H -0.000029 0.000000 -0.000003 0.000000 9 H -0.002222 -0.000004 0.000010 -0.000038 10 H 0.013968 0.000020 -0.000029 0.000038 11 H -0.005584 -0.000200 0.005989 -0.000825 12 H -0.054014 -0.003202 0.005254 -0.006584 13 H 0.677289 0.001022 -0.006205 0.006273 14 H 0.001022 0.568669 -0.031287 -0.026568 15 H -0.006205 -0.031287 0.593166 -0.034234 16 H 0.006273 -0.026568 -0.034234 0.565831 Mulliken atomic charges: 1 1 C -0.450332 2 C -0.106550 3 N -0.544668 4 C -0.106550 5 C -0.450332 6 H 0.147729 7 H 0.153620 8 H 0.130961 9 H 0.144062 10 H 0.113017 11 H 0.279654 12 H 0.144062 13 H 0.113017 14 H 0.147729 15 H 0.130961 16 H 0.153620 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018022 2 C 0.150529 3 N -0.265014 4 C 0.150529 5 C -0.018022 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.070655 2 C 0.421184 3 N -0.543739 4 C 0.421184 5 C 0.070655 6 H -0.028149 7 H -0.017603 8 H -0.038838 9 H -0.052992 10 H -0.125927 11 H 0.087077 12 H -0.052992 13 H -0.125927 14 H -0.028149 15 H -0.038838 16 H -0.017603 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013934 2 C 0.242265 3 N -0.456662 4 C 0.242265 5 C -0.013934 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 671.9637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.5046 Z= 0.8483 Tot= 0.9870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9808 YY= -33.8474 ZZ= -33.9126 XY= 0.0000 XZ= 0.0000 YZ= -1.6334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5995 YY= -0.2672 ZZ= -0.3323 XY= 0.0000 XZ= 0.0000 YZ= -1.6334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.9243 ZZZ= 0.1552 XYY= 0.0000 XXY= 2.4837 XXZ= -0.9566 XZZ= 0.0000 YZZ= -0.6821 YYZ= 0.5088 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -745.6344 YYYY= -113.1356 ZZZZ= -64.4383 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.9782 ZZZX= 0.0000 ZZZY= -1.6718 XXYY= -143.6103 XXZZ= -135.8040 YYZZ= -27.1569 XXYZ= -0.3618 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.878965159724D+02 E-N=-8.704833237372D+02 KE= 2.116533579218D+02 Exact polarizability: 61.613 0.000 48.413 0.000 -0.665 45.669 Approx polarizability: 68.007 0.000 66.841 0.000 -1.369 64.555 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068025 0.000196117 -0.000053712 2 6 0.000237688 0.000660238 0.000162113 3 7 0.000000030 -0.000932560 -0.000470804 4 6 -0.000237674 0.000660317 0.000162027 5 6 -0.000067992 0.000196166 -0.000053674 6 1 -0.000123309 -0.000023775 -0.000010954 7 1 0.000002175 -0.000047906 -0.000169214 8 1 -0.000007359 -0.000097481 0.000235720 9 1 0.000061407 -0.000133228 0.000192547 10 1 0.000024123 -0.000206940 -0.000317267 11 1 0.000000063 0.000238321 0.000392453 12 1 -0.000061534 -0.000133143 0.000192513 13 1 -0.000024172 -0.000206986 -0.000317295 14 1 0.000123297 -0.000023752 -0.000010948 15 1 0.000007381 -0.000097485 0.000235717 16 1 -0.000002149 -0.000047905 -0.000169221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932560 RMS 0.000252520 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. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8965159724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 97 RedAO= T NBF= 97 NBsUse= 97 1.00D-06 NBFU= 97 The nuclear repulsion energy is now 187.8965159724 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) = -213.795578631 A.U. after 8 cycles Convg = 0.8999D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 97 NOA= 21 NOB= 21 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 51.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30941 -10.20172 -10.20171 -10.17199 -10.17199 Alpha occ. eigenvalues -- -0.89564 -0.75675 -0.70514 -0.60365 -0.59901 Alpha occ. eigenvalues -- -0.47842 -0.45866 -0.43129 -0.42409 -0.39637 Alpha occ. eigenvalues -- -0.36593 -0.35932 -0.34371 -0.33762 -0.33235 Alpha occ. eigenvalues -- -0.21509 Alpha virt. eigenvalues -- 0.08704 0.11355 0.12279 0.14319 0.15925 Alpha virt. eigenvalues -- 0.16602 0.16971 0.17634 0.19261 0.20216 Alpha virt. eigenvalues -- 0.20266 0.22165 0.25354 0.26271 0.27646 Alpha virt. eigenvalues -- 0.49671 0.53067 0.53640 0.55377 0.56781 Alpha virt. eigenvalues -- 0.58139 0.63948 0.64061 0.65654 0.68155 Alpha virt. eigenvalues -- 0.73253 0.79708 0.81415 0.83629 0.87857 Alpha virt. eigenvalues -- 0.88681 0.88974 0.89635 0.91618 0.93006 Alpha virt. eigenvalues -- 0.95154 0.95778 0.97216 0.97363 1.02269 Alpha virt. eigenvalues -- 1.04111 1.09411 1.29863 1.36409 1.41862 Alpha virt. eigenvalues -- 1.44975 1.50200 1.61449 1.67173 1.73746 Alpha virt. eigenvalues -- 1.81437 1.91320 1.92657 1.94556 2.00044 Alpha virt. eigenvalues -- 2.02052 2.05820 2.06938 2.11196 2.21433 Alpha virt. eigenvalues -- 2.23777 2.26732 2.30500 2.32301 2.42057 Alpha virt. eigenvalues -- 2.44999 2.45517 2.57874 2.64764 2.79311 Alpha virt. eigenvalues -- 2.86524 3.90830 4.18929 4.19183 4.38687 Alpha virt. eigenvalues -- 4.46230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086035 0.378155 -0.052127 0.004885 -0.000240 0.365278 2 C 0.378155 4.849170 0.324020 -0.040905 0.004885 -0.027081 3 N -0.052127 0.324020 6.888811 0.324020 -0.052127 0.003865 4 C 0.004885 -0.040905 0.324020 4.849170 0.378155 -0.000174 5 C -0.000240 0.004885 -0.052127 0.378155 5.086035 0.000002 6 H 0.365278 -0.027081 0.003865 -0.000174 0.000002 0.575552 7 H 0.373919 -0.031957 0.004118 -0.000004 -0.000002 -0.025871 8 H 0.374418 -0.034070 -0.004622 0.000044 0.000000 -0.032016 9 H -0.029776 0.382269 -0.048226 -0.003257 0.000098 -0.003276 10 H -0.047127 0.353224 -0.051249 -0.007027 -0.000016 0.001140 11 H -0.003355 -0.041656 0.296418 -0.041656 -0.003355 -0.000202 12 H 0.000098 -0.003257 -0.048226 0.382270 -0.029776 -0.000004 13 H -0.000016 -0.007027 -0.051249 0.353224 -0.047127 0.000021 14 H 0.000002 -0.000174 0.003865 -0.027081 0.365278 0.000000 15 H 0.000000 0.000044 -0.004622 -0.034070 0.374418 0.000000 16 H -0.000002 -0.000004 0.004118 -0.031957 0.373919 0.000000 7 8 9 10 11 12 1 C 0.373919 0.374418 -0.029776 -0.047127 -0.003355 0.000098 2 C -0.031957 -0.034070 0.382269 0.353224 -0.041656 -0.003257 3 N 0.004118 -0.004622 -0.048226 -0.051249 0.296418 -0.048226 4 C -0.000004 0.000044 -0.003257 -0.007027 -0.041656 0.382270 5 C -0.000002 0.000000 0.000098 -0.000016 -0.003355 -0.029776 6 H -0.025871 -0.032016 -0.003276 0.001140 -0.000202 -0.000004 7 H 0.547290 -0.033035 -0.006464 0.006260 -0.000812 -0.000037 8 H -0.033035 0.594538 0.005263 -0.006327 0.005949 0.000010 9 H -0.006464 0.005263 0.601294 -0.055761 0.007473 0.007632 10 H 0.006260 -0.006327 -0.055761 0.700345 -0.005755 -0.002301 11 H -0.000812 0.005949 0.007473 -0.005755 0.499883 0.007473 12 H -0.000037 0.000010 0.007632 -0.002301 0.007473 0.601294 13 H 0.000038 -0.000030 -0.002301 0.014862 -0.005755 -0.055761 14 H 0.000000 0.000000 -0.000004 0.000021 -0.000202 -0.003276 15 H 0.000000 -0.000003 0.000010 -0.000030 0.005949 0.005263 16 H 0.000004 0.000000 -0.000037 0.000038 -0.000812 -0.006464 13 14 15 16 1 C -0.000016 0.000002 0.000000 -0.000002 2 C -0.007027 -0.000174 0.000044 -0.000004 3 N -0.051249 0.003865 -0.004622 0.004118 4 C 0.353224 -0.027081 -0.034070 -0.031957 5 C -0.047127 0.365278 0.374418 0.373919 6 H 0.000021 0.000000 0.000000 0.000000 7 H 0.000038 0.000000 0.000000 0.000004 8 H -0.000030 0.000000 -0.000003 0.000000 9 H -0.002301 -0.000004 0.000010 -0.000037 10 H 0.014862 0.000021 -0.000030 0.000038 11 H -0.005755 -0.000202 0.005949 -0.000812 12 H -0.055761 -0.003276 0.005263 -0.006464 13 H 0.700345 0.001140 -0.006327 0.006260 14 H 0.001140 0.575552 -0.032016 -0.025871 15 H -0.006327 -0.032016 0.594538 -0.033035 16 H 0.006260 -0.025871 -0.033035 0.547290 Mulliken atomic charges: 1 1 C -0.450148 2 C -0.105635 3 N -0.536787 4 C -0.105635 5 C -0.450148 6 H 0.142766 7 H 0.166554 8 H 0.129882 9 H 0.145064 10 H 0.099701 11 H 0.280417 12 H 0.145064 13 H 0.099701 14 H 0.142766 15 H 0.129882 16 H 0.166554 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010946 2 C 0.139131 3 N -0.256370 4 C 0.139130 5 C -0.010946 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.068805 2 C 0.427186 3 N -0.542039 4 C 0.427186 5 C 0.068805 6 H -0.031670 7 H -0.007153 8 H -0.039201 9 H -0.053004 10 H -0.138214 11 H 0.088540 12 H -0.053004 13 H -0.138214 14 H -0.031670 15 H -0.039201 16 H -0.007153 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009218 2 C 0.235968 3 N -0.453499 4 C 0.235968 5 C -0.009218 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 671.9818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2750 Z= 0.6320 Tot= 0.6892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9662 YY= -33.8796 ZZ= -33.9194 XY= 0.0000 XZ= 0.0000 YZ= -1.6559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6222 YY= -0.2912 ZZ= -0.3310 XY= 0.0000 XZ= 0.0000 YZ= -1.6559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5179 ZZZ= -0.3376 XYY= 0.0000 XXY= 1.4927 XXZ= -1.8671 XZZ= 0.0000 YZZ= -0.9903 YYZ= 0.1730 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.4066 YYYY= -113.3522 ZZZZ= -64.4772 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -3.0941 ZZZX= 0.0000 ZZZY= -1.7417 XXYY= -143.2322 XXZZ= -135.4919 YYZZ= -27.2320 XXYZ= 0.0010 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.878965159724D+02 E-N=-8.704714594028D+02 KE= 2.116533494221D+02 Exact polarizability: 61.750 0.000 48.480 0.000 -0.623 45.675 Approx polarizability: 68.174 0.000 66.985 0.000 -1.262 64.606 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019674 0.000024236 -0.000218743 2 6 -0.000090549 -0.000196614 -0.000703680 3 7 0.000000030 0.000433309 0.000584877 4 6 0.000090562 -0.000196535 -0.000703767 5 6 0.000019707 0.000024285 -0.000218704 6 1 0.000001576 0.000009702 -0.000126874 7 1 0.000033182 0.000154558 0.000149057 8 1 -0.000048503 -0.000185929 0.000176501 9 1 0.000045232 -0.000188104 0.000155091 10 1 -0.000043053 0.000248870 0.000323535 11 1 0.000000063 -0.000166933 -0.000094535 12 1 -0.000045359 -0.000188018 0.000155057 13 1 0.000043004 0.000248824 0.000323507 14 1 -0.000001588 0.000009725 -0.000126868 15 1 0.000048525 -0.000185934 0.000176497 16 1 -0.000033156 0.000154558 0.000149050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703767 RMS 0.000226898 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. 97 basis functions, 184 primitive gaussians, 97 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.8965159724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 97 RedAO= T NBF= 97 NBsUse= 97 1.00D-06 NBFU= 97 The nuclear repulsion energy is now 187.8965159724 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) = -213.796844559 A.U. after 8 cycles Convg = 0.8919D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 97 NBasis= 97 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 97 NOA= 21 NOB= 21 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 51.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30866 -10.20134 -10.20133 -10.17200 -10.17199 Alpha occ. eigenvalues -- -0.89495 -0.75656 -0.70497 -0.60349 -0.59861 Alpha occ. eigenvalues -- -0.47772 -0.45835 -0.43117 -0.42348 -0.39614 Alpha occ. eigenvalues -- -0.36648 -0.35923 -0.34360 -0.33747 -0.33213 Alpha occ. eigenvalues -- -0.21479 Alpha virt. eigenvalues -- 0.08999 0.11403 0.12203 0.14223 0.16201 Alpha virt. eigenvalues -- 0.16634 0.17207 0.17390 0.19587 0.19877 Alpha virt. eigenvalues -- 0.20223 0.22171 0.25476 0.26309 0.27657 Alpha virt. eigenvalues -- 0.49685 0.53081 0.53625 0.55432 0.56774 Alpha virt. eigenvalues -- 0.58118 0.63970 0.64010 0.65753 0.68177 Alpha virt. eigenvalues -- 0.73275 0.79704 0.81463 0.83607 0.87887 Alpha virt. eigenvalues -- 0.88735 0.89030 0.89662 0.91572 0.93036 Alpha virt. eigenvalues -- 0.95135 0.95892 0.97279 0.97336 1.02265 Alpha virt. eigenvalues -- 1.04112 1.09393 1.29875 1.36418 1.41879 Alpha virt. eigenvalues -- 1.44998 1.50226 1.61460 1.67147 1.73761 Alpha virt. eigenvalues -- 1.81584 1.91326 1.92677 1.94566 2.00061 Alpha virt. eigenvalues -- 2.02069 2.05859 2.06959 2.11206 2.21454 Alpha virt. eigenvalues -- 2.23789 2.26753 2.30511 2.32301 2.42083 Alpha virt. eigenvalues -- 2.45033 2.45535 2.57893 2.64793 2.79342 Alpha virt. eigenvalues -- 2.86555 3.90876 4.18939 4.19195 4.38709 Alpha virt. eigenvalues -- 4.46256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086279 0.378032 -0.052535 0.004891 -0.000241 0.365275 2 C 0.378032 4.846128 0.323116 -0.041408 0.004891 -0.026896 3 N -0.052535 0.323116 6.897481 0.323116 -0.052535 0.003857 4 C 0.004891 -0.041408 0.323116 4.846128 0.378032 -0.000173 5 C -0.000241 0.004891 -0.052535 0.378032 5.086279 0.000002 6 H 0.365275 -0.026896 0.003857 -0.000173 0.000002 0.575121 7 H 0.370261 -0.033055 0.004280 -0.000005 -0.000002 -0.027374 8 H 0.378118 -0.032971 -0.004421 0.000043 0.000000 -0.030479 9 H -0.031015 0.378651 -0.049600 -0.003557 0.000103 -0.003208 10 H -0.045671 0.359847 -0.050131 -0.006326 -0.000021 0.000973 11 H -0.003156 -0.041324 0.299308 -0.041324 -0.003156 -0.000188 12 H 0.000103 -0.003557 -0.049600 0.378651 -0.031015 -0.000004 13 H -0.000021 -0.006326 -0.050131 0.359847 -0.045671 0.000021 14 H 0.000002 -0.000173 0.003857 -0.026896 0.365275 0.000000 15 H 0.000000 0.000043 -0.004421 -0.032971 0.378118 0.000000 16 H -0.000002 -0.000005 0.004280 -0.033055 0.370261 0.000000 7 8 9 10 11 12 1 C 0.370261 0.378118 -0.031015 -0.045671 -0.003156 0.000103 2 C -0.033055 -0.032971 0.378651 0.359847 -0.041324 -0.003557 3 N 0.004280 -0.004421 -0.049600 -0.050131 0.299308 -0.049600 4 C -0.000005 0.000043 -0.003557 -0.006326 -0.041324 0.378651 5 C -0.000002 0.000000 0.000103 -0.000021 -0.003156 -0.031015 6 H -0.027374 -0.030479 -0.003208 0.000973 -0.000188 -0.000004 7 H 0.569264 -0.033197 -0.006720 0.006286 -0.000802 -0.000039 8 H -0.033197 0.574160 0.005249 -0.006099 0.005692 0.000010 9 H -0.006720 0.005249 0.621189 -0.055528 0.007478 0.007973 10 H 0.006286 -0.006099 -0.055528 0.675466 -0.005384 -0.002279 11 H -0.000802 0.005692 0.007478 -0.005384 0.487837 0.007478 12 H -0.000039 0.000010 0.007973 -0.002279 0.007478 0.621189 13 H 0.000038 -0.000028 -0.002279 0.014030 -0.005384 -0.055528 14 H 0.000000 0.000000 -0.000004 0.000021 -0.000188 -0.003208 15 H 0.000000 -0.000003 0.000010 -0.000028 0.005692 0.005249 16 H 0.000004 0.000000 -0.000039 0.000038 -0.000802 -0.006720 13 14 15 16 1 C -0.000021 0.000002 0.000000 -0.000002 2 C -0.006326 -0.000173 0.000043 -0.000005 3 N -0.050131 0.003857 -0.004421 0.004280 4 C 0.359847 -0.026896 -0.032971 -0.033055 5 C -0.045671 0.365275 0.378118 0.370261 6 H 0.000021 0.000000 0.000000 0.000000 7 H 0.000038 0.000000 0.000000 0.000004 8 H -0.000028 0.000000 -0.000003 0.000000 9 H -0.002279 -0.000004 0.000010 -0.000039 10 H 0.014030 0.000021 -0.000028 0.000038 11 H -0.005384 -0.000188 0.005692 -0.000802 12 H -0.055528 -0.003208 0.005249 -0.006720 13 H 0.675466 0.000973 -0.006099 0.006286 14 H 0.000973 0.575121 -0.030479 -0.027374 15 H -0.006099 -0.030479 0.574160 -0.033197 16 H 0.006286 -0.027374 -0.033197 0.569264 Mulliken atomic charges: 1 1 C -0.450321 2 C -0.104993 3 N -0.545922 4 C -0.104993 5 C -0.450321 6 H 0.143073 7 H 0.151062 8 H 0.143926 9 H 0.131298 10 H 0.114805 11 H 0.288223 12 H 0.131298 13 H 0.114805 14 H 0.143073 15 H 0.143926 16 H 0.151062 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012260 2 C 0.141109 3 N -0.257699 4 C 0.141109 5 C -0.012260 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.068854 2 C 0.425895 3 N -0.549139 4 C 0.425895 5 C 0.068854 6 H -0.031563 7 H -0.019250 8 H -0.028273 9 H -0.063662 10 H -0.125640 11 H 0.096417 12 H -0.063662 13 H -0.125640 14 H -0.031563 15 H -0.028273 16 H -0.019250 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010231 2 C 0.236592 3 N -0.452722 4 C 0.236592 5 C -0.010231 6 H 0.000000 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 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 671.9594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2690 Z= 1.0707 Tot= 1.1040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9831 YY= -33.8474 ZZ= -33.9045 XY= 0.0000 XZ= 0.0000 YZ= -1.6483 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5952 YY= -0.2691 ZZ= -0.3262 XY= 0.0000 XZ= 0.0000 YZ= -1.6483 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5700 ZZZ= 0.6180 XYY= 0.0000 XXY= 1.5119 XXZ= -0.0755 XZZ= 0.0000 YZZ= -0.9463 YYZ= 0.8730 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.5186 YYYY= -113.2167 ZZZZ= -64.4206 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.9763 ZZZX= 0.0000 ZZZY= -1.6950 XXYY= -143.1668 XXZZ= -135.6132 YYZZ= -27.1661 XXYZ= -0.7874 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.878965159724D+02 E-N=-8.704837168518D+02 KE= 2.116525931828D+02 Exact polarizability: 61.684 0.000 48.386 0.000 -0.613 45.651 Approx polarizability: 68.088 0.000 66.815 0.000 -1.279 64.505 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018351 -0.000014822 0.000231893 2 6 0.000082696 0.000178025 0.000691985 3 7 0.000000030 -0.000428459 -0.000583094 4 6 -0.000082683 0.000178105 0.000691898 5 6 -0.000018318 -0.000014773 0.000231931 6 1 -0.000002043 -0.000009830 0.000121699 7 1 -0.000034739 -0.000174333 -0.000148769 8 1 0.000049491 0.000191860 -0.000143250 9 1 -0.000043746 0.000184743 -0.000194949 10 1 0.000045514 -0.000229611 -0.000325839 11 1 0.000000063 0.000176206 0.000117668 12 1 0.000043619 0.000184828 -0.000194982 13 1 -0.000045563 -0.000229657 -0.000325868 14 1 0.000002031 -0.000009806 0.000121705 15 1 -0.000049468 0.000191855 -0.000143253 16 1 0.000034765 -0.000174332 -0.000148777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691985 RMS 0.000225405 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= 3 J= 2 Difference= 1.5451774217D-04 Isotropic polarizability= 51.94 Bohr**3. 1 2 3 1 0.617208D+02 2 0.541802D-05 0.484316D+02 3 -0.427160D-05 -0.618248D+00 0.456623D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 6.0513815082D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 2.4986013999D-04 Max difference in off-diagonal hyperpolarizabilities= 1.7186715276D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.328839D-04 K= 2 block: 1 2 1 0.560439D+02 2 0.168384D-04 0.105615D+02 K= 3 block: 1 2 3 1 0.175189D+02 2 -0.466140D-05 0.246966D+02 3 -0.904391D-05 -0.257082D+01 0.655317D+01 Full mass-weighted force constant matrix: Low frequencies --- -9.9488 -0.0003 0.0004 0.0006 7.0356 26.0306 Low frequencies --- 112.5270 117.1278 185.8348 Diagonal vibrational polarizability: 5.4055844 6.5008785 2.8025709 Diagonal vibrational hyperpolarizability: -0.0000582 -40.9160471 -6.0734794 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 -- 112.5099 117.1036 185.8340 Red. masses -- 2.6063 1.5469 2.6488 Frc consts -- 0.0194 0.0125 0.0539 IR Inten -- 1.2444 1.1956 0.8429 Raman Activ -- 0.0969 0.1388 0.0659 Depolar (P) -- 0.6207 0.7500 0.7088 Depolar (U) -- 0.7660 0.8571 0.8296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 0.00 0.01 -0.07 0.12 0.16 0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.14 -0.06 -0.09 0.00 3 7 0.00 -0.02 0.28 0.00 0.00 0.00 0.00 -0.20 -0.01 4 6 -0.01 0.00 0.03 0.00 0.01 -0.14 0.06 -0.09 0.00 5 6 0.00 0.00 -0.16 0.00 -0.01 0.07 -0.12 0.16 0.01 6 1 0.01 0.01 -0.39 0.00 0.00 0.13 -0.03 0.38 0.00 7 1 -0.19 -0.06 -0.12 0.03 0.26 -0.23 0.26 0.16 0.01 8 1 0.19 0.06 -0.12 -0.02 -0.23 -0.26 0.28 0.18 0.01 9 1 -0.15 -0.06 -0.02 -0.02 0.15 0.28 -0.16 -0.08 0.00 10 1 0.17 0.06 -0.02 0.01 -0.19 0.26 -0.16 -0.08 0.00 11 1 0.00 0.17 0.45 -0.09 0.00 0.00 0.00 -0.14 0.04 12 1 0.15 -0.06 -0.02 -0.02 -0.15 -0.28 0.16 -0.08 0.00 13 1 -0.17 0.06 -0.02 0.01 0.19 -0.26 0.16 -0.08 0.00 14 1 -0.01 0.01 -0.39 0.00 0.00 -0.13 0.03 0.38 0.00 15 1 -0.19 0.06 -0.12 -0.02 0.23 0.26 -0.28 0.18 0.01 16 1 0.19 -0.06 -0.12 0.03 -0.26 0.23 -0.26 0.16 0.01 4 5 6 A A A Frequencies -- 258.0010 258.9984 425.6391 Red. masses -- 1.1315 1.1586 3.3067 Frc consts -- 0.0444 0.0458 0.3530 IR Inten -- 1.0614 0.7436 0.2289 Raman Activ -- 0.0370 0.0704 4.4700 Depolar (P) -- 0.5347 0.7500 0.2380 Depolar (U) -- 0.6968 0.8571 0.3844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.24 -0.06 0.00 2 6 0.00 0.00 -0.04 0.00 -0.01 0.08 0.18 -0.02 0.00 3 7 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 0.14 0.01 4 6 0.00 0.00 -0.04 0.00 0.01 -0.08 -0.18 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.24 -0.06 0.00 6 1 0.00 -0.02 0.40 0.00 0.03 -0.42 0.18 0.03 0.02 7 1 0.23 0.25 -0.16 -0.25 -0.22 0.13 0.33 -0.05 0.00 8 1 -0.22 -0.24 -0.19 0.26 0.21 0.15 0.30 -0.04 0.01 9 1 -0.03 -0.07 -0.10 -0.01 0.06 0.14 0.27 -0.02 0.00 10 1 0.03 0.08 -0.09 0.00 -0.08 0.13 0.29 -0.03 -0.01 11 1 0.00 0.11 0.19 -0.07 0.00 0.00 0.00 0.05 -0.08 12 1 0.03 -0.07 -0.10 -0.01 -0.06 -0.14 -0.27 -0.02 0.00 13 1 -0.03 0.08 -0.09 0.00 0.08 -0.13 -0.29 -0.03 -0.01 14 1 0.00 -0.02 0.40 0.00 -0.03 0.42 -0.18 0.03 0.02 15 1 0.22 -0.24 -0.19 0.26 -0.21 -0.15 -0.30 -0.04 0.01 16 1 -0.23 0.25 -0.16 -0.25 0.22 -0.13 -0.33 -0.05 0.00 7 8 9 A A A Frequencies -- 427.3932 783.9641 817.9853 Red. masses -- 2.4109 1.3959 1.0847 Frc consts -- 0.2595 0.5055 0.4276 IR Inten -- 0.3705 76.7994 0.3205 Raman Activ -- 0.2918 6.0864 0.1228 Depolar (P) -- 0.7500 0.6229 0.7500 Depolar (U) -- 0.8571 0.7676 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.03 2 6 0.05 0.18 0.02 -0.04 -0.06 0.00 0.00 0.00 0.05 3 7 0.16 0.00 0.00 0.00 0.12 0.08 0.00 0.00 0.00 4 6 0.05 -0.18 -0.02 0.04 -0.06 0.00 0.00 0.00 -0.05 5 6 -0.11 0.02 0.00 0.04 0.00 0.00 0.00 0.00 -0.03 6 1 0.08 -0.31 -0.03 -0.15 0.16 0.00 0.00 0.01 -0.12 7 1 -0.36 -0.03 0.00 0.07 0.04 -0.03 -0.22 0.21 -0.11 8 1 -0.31 -0.04 -0.01 0.09 0.00 -0.01 0.22 -0.20 -0.14 9 1 0.04 0.18 0.02 -0.01 -0.18 -0.11 0.13 -0.29 -0.19 10 1 0.03 0.15 0.04 0.09 0.12 -0.11 -0.12 0.31 -0.16 11 1 0.29 0.00 0.00 0.00 -0.58 -0.59 -0.08 0.00 0.00 12 1 0.04 -0.18 -0.02 0.01 -0.18 -0.11 0.13 0.29 0.19 13 1 0.03 -0.15 -0.04 -0.09 0.12 -0.11 -0.12 -0.31 0.16 14 1 0.08 0.31 0.03 0.15 0.16 0.00 0.00 -0.01 0.12 15 1 -0.31 0.04 0.01 -0.09 0.00 -0.01 0.22 0.20 0.14 16 1 -0.36 0.03 0.00 -0.07 0.04 -0.03 -0.22 -0.21 0.11 10 11 12 A A A Frequencies -- 834.9287 915.4903 948.6210 Red. masses -- 1.1546 1.2954 2.1514 Frc consts -- 0.4742 0.6397 1.1406 IR Inten -- 0.9416 10.0106 0.5302 Raman Activ -- 1.0986 6.1328 2.8049 Depolar (P) -- 0.5130 0.4672 0.7500 Depolar (U) -- 0.6781 0.6369 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 -0.07 -0.03 0.02 0.16 -0.03 0.00 2 6 -0.01 -0.02 -0.05 -0.02 -0.06 0.00 -0.06 0.10 0.00 3 7 0.00 0.04 0.04 0.00 0.08 -0.04 -0.14 0.00 0.00 4 6 0.01 -0.02 -0.05 0.02 -0.06 0.00 -0.06 -0.10 0.00 5 6 0.02 0.00 -0.04 0.07 -0.03 0.02 0.16 0.03 0.00 6 1 -0.08 0.08 0.14 -0.28 0.31 -0.04 0.40 -0.39 -0.02 7 1 0.28 -0.21 0.11 0.09 0.09 -0.05 -0.06 -0.09 0.03 8 1 -0.19 0.21 0.15 0.26 -0.06 -0.02 -0.08 -0.09 -0.03 9 1 -0.15 0.23 0.16 0.22 -0.04 0.02 -0.21 0.10 0.00 10 1 0.18 -0.28 0.13 -0.02 -0.08 0.02 -0.20 0.09 0.00 11 1 0.00 0.01 0.01 0.00 0.47 0.33 -0.16 0.00 0.00 12 1 0.15 0.23 0.16 -0.22 -0.04 0.02 -0.21 -0.10 0.00 13 1 -0.18 -0.28 0.13 0.02 -0.08 0.02 -0.20 -0.09 0.00 14 1 0.08 0.08 0.14 0.28 0.31 -0.04 0.40 0.39 0.02 15 1 0.19 0.21 0.15 -0.26 -0.06 -0.02 -0.08 0.09 0.03 16 1 -0.28 -0.21 0.11 -0.09 0.09 -0.05 -0.06 0.09 -0.03 13 14 15 A A A Frequencies -- 1060.7785 1073.8165 1126.4356 Red. masses -- 2.8958 1.7045 1.4370 Frc consts -- 1.9199 1.1580 1.0743 IR Inten -- 5.5582 1.4585 13.4216 Raman Activ -- 1.5648 2.2065 2.5201 Depolar (P) -- 0.1149 0.7500 0.7500 Depolar (U) -- 0.2061 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.11 0.00 -0.01 0.12 -0.02 0.00 0.04 0.06 2 6 -0.22 0.06 -0.01 0.08 -0.10 0.02 0.03 -0.03 -0.10 3 7 0.00 0.11 0.01 -0.02 0.00 0.00 -0.06 0.00 0.00 4 6 0.22 0.06 -0.01 0.08 0.10 -0.02 0.03 0.03 0.10 5 6 -0.12 -0.11 0.00 -0.01 -0.12 0.02 0.00 -0.04 -0.06 6 1 0.10 -0.09 -0.03 0.20 -0.22 0.04 0.08 -0.07 -0.13 7 1 0.18 -0.11 -0.01 -0.25 0.00 0.06 -0.28 0.19 -0.04 8 1 0.23 -0.15 -0.03 -0.39 0.13 0.00 0.05 -0.14 -0.09 9 1 -0.29 0.12 0.04 -0.13 -0.19 -0.05 0.28 0.20 0.10 10 1 -0.41 0.06 0.01 0.11 0.00 -0.05 -0.23 -0.30 0.09 11 1 0.00 0.15 0.03 -0.38 0.00 0.00 0.24 0.00 0.00 12 1 0.29 0.12 0.04 -0.13 0.19 0.05 0.28 -0.20 -0.10 13 1 0.41 0.06 0.01 0.11 0.00 0.05 -0.23 0.30 -0.09 14 1 -0.10 -0.09 -0.03 0.20 0.22 -0.04 0.08 0.07 0.13 15 1 -0.23 -0.15 -0.03 -0.39 -0.13 0.00 0.05 0.14 0.09 16 1 -0.18 -0.11 -0.01 -0.25 0.00 -0.06 -0.28 -0.19 0.04 16 17 18 A A A Frequencies -- 1165.6953 1178.4823 1247.2500 Red. masses -- 3.2110 2.0330 1.8739 Frc consts -- 2.5708 1.6635 1.7175 IR Inten -- 47.7281 13.6821 1.6202 Raman Activ -- 5.4125 4.7272 2.3045 Depolar (P) -- 0.7500 0.2079 0.6177 Depolar (U) -- 0.8571 0.3443 0.7637 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.03 0.08 0.06 0.02 0.05 -0.08 2 6 -0.17 -0.13 -0.02 -0.02 -0.13 -0.09 -0.03 -0.09 0.11 3 7 0.30 0.00 0.00 0.00 0.12 0.06 0.00 0.09 -0.07 4 6 -0.17 0.13 0.02 0.02 -0.13 -0.09 0.03 -0.09 0.11 5 6 0.04 0.00 -0.01 -0.03 0.08 0.06 -0.02 0.05 -0.08 6 1 0.13 -0.13 -0.02 0.21 -0.19 -0.11 0.11 -0.11 0.15 7 1 -0.12 -0.03 0.02 -0.38 0.14 0.01 0.05 -0.21 0.09 8 1 -0.06 -0.08 -0.05 -0.13 -0.11 -0.10 -0.30 0.19 0.05 9 1 -0.36 -0.08 0.01 0.10 0.09 0.09 0.04 -0.35 -0.10 10 1 -0.36 -0.10 -0.01 -0.17 -0.32 0.05 -0.10 0.18 -0.08 11 1 0.37 0.00 0.00 0.00 0.08 0.01 0.00 0.30 0.14 12 1 -0.36 0.08 -0.01 -0.10 0.09 0.09 -0.04 -0.35 -0.10 13 1 -0.36 0.10 0.01 0.17 -0.32 0.05 0.10 0.18 -0.08 14 1 0.13 0.13 0.02 -0.21 -0.19 -0.11 -0.11 -0.11 0.15 15 1 -0.06 0.08 0.05 0.13 -0.11 -0.10 0.30 0.19 0.05 16 1 -0.12 0.03 -0.02 0.38 0.14 0.01 -0.05 -0.21 0.09 19 20 21 A A A Frequencies -- 1298.8202 1334.1768 1375.5917 Red. masses -- 1.1748 1.1583 1.2796 Frc consts -- 1.1676 1.2148 1.4267 IR Inten -- 3.5219 3.4030 38.0469 Raman Activ -- 18.5703 0.4082 8.9658 Depolar (P) -- 0.7500 0.4275 0.7500 Depolar (U) -- 0.8571 0.5990 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.07 -0.01 -0.01 -0.04 -0.01 -0.04 -0.01 2 6 -0.01 -0.01 0.04 0.01 0.03 -0.01 0.10 0.01 -0.01 3 7 -0.01 0.00 0.00 0.00 -0.03 0.08 0.01 0.00 0.00 4 6 -0.01 0.01 -0.04 -0.01 0.03 -0.01 0.10 -0.01 0.01 5 6 0.00 -0.01 0.07 0.01 -0.01 -0.04 -0.01 0.04 0.01 6 1 0.03 -0.04 0.11 -0.02 0.01 0.05 -0.12 0.12 0.00 7 1 0.12 -0.16 0.05 0.11 -0.08 0.01 0.03 0.05 -0.06 8 1 -0.14 0.15 0.05 -0.05 0.10 0.04 -0.01 0.07 0.07 9 1 0.47 -0.10 -0.02 0.49 0.07 0.03 -0.31 0.05 0.01 10 1 -0.38 0.05 0.00 -0.44 -0.02 0.03 -0.54 0.00 0.00 11 1 0.18 0.00 0.00 0.00 -0.17 -0.06 -0.30 0.00 0.00 12 1 0.47 0.10 0.02 -0.49 0.07 0.03 -0.31 -0.05 -0.01 13 1 -0.38 -0.05 0.00 0.44 -0.02 0.03 -0.54 0.00 0.00 14 1 0.03 0.04 -0.11 0.02 0.01 0.05 -0.12 -0.12 0.00 15 1 -0.14 -0.15 -0.05 0.05 0.10 0.04 -0.01 -0.07 -0.07 16 1 0.12 0.16 -0.05 -0.11 -0.08 0.01 0.03 -0.05 0.06 22 23 24 A A A Frequencies -- 1420.8397 1436.9614 1451.8650 Red. masses -- 1.2693 1.2646 1.4183 Frc consts -- 1.5098 1.5385 1.7614 IR Inten -- 0.0953 9.5893 2.6877 Raman Activ -- 2.7185 5.8988 0.6678 Depolar (P) -- 0.4665 0.7500 0.3907 Depolar (U) -- 0.6362 0.8571 0.5619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.01 0.09 -0.05 -0.01 -0.08 0.03 0.00 2 6 -0.08 0.01 0.00 -0.03 0.01 0.00 0.09 -0.03 0.00 3 7 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 4 6 0.08 0.01 0.00 -0.03 -0.01 0.00 -0.09 -0.03 0.00 5 6 0.04 0.06 0.01 0.09 0.05 0.01 0.08 0.03 0.00 6 1 0.19 -0.28 -0.05 -0.19 0.35 0.07 0.12 -0.26 -0.05 7 1 0.23 -0.12 0.11 -0.38 0.11 -0.10 0.32 -0.05 0.05 8 1 0.20 -0.13 -0.13 -0.33 0.11 0.13 0.27 -0.05 -0.07 9 1 0.31 -0.04 -0.04 0.07 0.01 0.00 -0.31 0.04 0.05 10 1 0.33 -0.06 0.03 0.08 0.01 0.00 -0.32 0.06 -0.04 11 1 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 0.03 -0.01 12 1 -0.31 -0.04 -0.04 0.07 -0.01 0.00 0.31 0.04 0.05 13 1 -0.33 -0.06 0.03 0.08 -0.01 0.00 0.32 0.06 -0.04 14 1 -0.19 -0.28 -0.05 -0.19 -0.35 -0.07 -0.12 -0.26 -0.05 15 1 -0.20 -0.13 -0.13 -0.33 -0.11 -0.13 -0.27 -0.05 -0.07 16 1 -0.23 -0.12 0.11 -0.38 -0.11 0.10 -0.32 -0.05 0.05 25 26 27 A A A Frequencies -- 1502.1475 1520.8839 1526.5294 Red. masses -- 1.1560 1.0416 1.0407 Frc consts -- 1.5369 1.4196 1.4288 IR Inten -- 20.3365 11.3481 10.4702 Raman Activ -- 31.5911 0.6516 2.1425 Depolar (P) -- 0.7500 0.5660 0.7500 Depolar (U) -- 0.8571 0.7228 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.01 -0.04 -0.01 -0.03 0.01 2 6 0.04 -0.02 0.02 0.00 0.00 -0.01 -0.01 0.01 0.01 3 7 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.04 0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.01 5 6 -0.01 0.00 0.02 0.00 0.01 -0.04 -0.01 0.03 -0.01 6 1 0.01 -0.04 0.32 0.00 -0.03 0.50 0.09 -0.16 -0.17 7 1 -0.20 -0.03 0.00 -0.31 -0.13 0.06 0.16 0.34 -0.22 8 1 0.21 0.09 0.06 0.35 0.05 0.00 -0.05 0.26 0.23 9 1 -0.23 -0.05 0.00 -0.02 0.04 0.01 -0.03 -0.20 -0.15 10 1 0.00 0.05 -0.03 0.01 -0.01 -0.01 0.03 -0.17 0.13 11 1 0.69 0.00 0.00 0.00 -0.01 -0.01 0.17 0.00 0.00 12 1 -0.23 0.05 0.00 0.02 0.04 0.01 -0.03 0.20 0.15 13 1 0.00 -0.05 0.03 -0.01 -0.01 -0.01 0.03 0.17 -0.13 14 1 0.01 0.04 -0.32 0.00 -0.03 0.50 0.09 0.16 0.17 15 1 0.21 -0.09 -0.06 -0.35 0.05 0.00 -0.05 -0.26 -0.23 16 1 -0.20 0.03 0.00 0.31 -0.13 0.06 0.16 -0.34 0.22 28 29 30 A A A Frequencies -- 1530.6149 1531.8407 1547.4854 Red. masses -- 1.0401 1.1129 1.0857 Frc consts -- 1.4357 1.5386 1.5319 IR Inten -- 2.1443 5.3731 4.7489 Raman Activ -- 50.8442 10.7441 2.7331 Depolar (P) -- 0.7490 0.7500 0.7500 Depolar (U) -- 0.8565 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.01 0.03 -0.01 -0.02 0.00 2 6 -0.01 0.01 0.00 0.03 -0.03 0.03 -0.01 -0.05 -0.01 3 7 0.00 0.01 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 4 6 0.01 0.01 0.00 0.03 0.03 -0.03 -0.01 0.05 0.01 5 6 0.02 -0.03 0.00 0.01 -0.01 -0.03 -0.01 0.02 0.00 6 1 0.12 -0.21 0.04 -0.05 0.10 -0.37 0.07 -0.13 0.02 7 1 0.04 0.35 -0.24 0.21 -0.02 0.04 0.02 0.20 -0.14 8 1 0.11 0.33 0.27 -0.31 -0.14 -0.09 0.06 0.19 0.16 9 1 0.01 -0.14 -0.12 -0.12 0.04 0.09 0.08 0.32 0.28 10 1 0.03 -0.15 0.10 -0.02 0.17 -0.09 0.03 0.32 -0.24 11 1 0.00 0.02 0.01 0.47 0.00 0.00 -0.09 0.00 0.00 12 1 -0.01 -0.14 -0.12 -0.12 -0.04 -0.09 0.08 -0.32 -0.28 13 1 -0.03 -0.15 0.10 -0.02 -0.17 0.09 0.03 -0.32 0.24 14 1 -0.12 -0.21 0.04 -0.05 -0.10 0.37 0.07 0.13 -0.02 15 1 -0.11 0.33 0.27 -0.31 0.14 0.09 0.06 -0.19 -0.16 16 1 -0.04 0.35 -0.24 0.21 0.02 -0.04 0.02 -0.20 0.14 31 32 33 A A A Frequencies -- 1559.9181 2918.1935 2925.3304 Red. masses -- 1.0933 1.0748 1.0747 Frc consts -- 1.5675 5.3929 5.4186 IR Inten -- 0.2630 12.5511 181.4154 Raman Activ -- 6.1322 8.5652 178.8232 Depolar (P) -- 0.6811 0.7500 0.2614 Depolar (U) -- 0.8103 0.8571 0.4144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.06 0.00 0.00 -0.03 -0.04 0.00 0.03 0.04 3 7 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.06 0.00 0.00 0.03 0.04 0.00 0.03 0.04 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 -0.09 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 7 1 0.01 0.13 -0.09 0.00 -0.01 -0.02 0.00 0.01 0.02 8 1 0.01 0.12 0.10 0.00 0.01 -0.01 0.00 -0.01 0.02 9 1 0.09 0.34 0.31 0.00 0.04 -0.07 0.00 -0.02 0.05 10 1 0.10 0.37 -0.27 0.00 0.38 0.59 -0.02 -0.39 -0.59 11 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 -0.09 0.34 0.31 0.00 -0.04 0.07 0.00 -0.02 0.05 13 1 -0.10 0.37 -0.27 0.00 -0.38 -0.59 0.02 -0.39 -0.59 14 1 -0.05 -0.09 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 15 1 -0.01 0.12 0.10 0.00 -0.01 0.01 0.00 -0.01 0.02 16 1 -0.01 0.13 -0.09 0.00 0.01 0.02 0.00 0.01 0.02 34 35 36 A A A Frequencies -- 3043.2680 3044.9361 3049.2818 Red. masses -- 1.0551 1.0452 1.0685 Frc consts -- 5.7576 5.7098 5.8537 IR Inten -- 19.5680 5.5967 9.8246 Raman Activ -- 0.5107 282.6468 0.8744 Depolar (P) -- 0.7500 0.0478 0.7500 Depolar (U) -- 0.8571 0.0912 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.02 0.03 -0.01 -0.02 0.01 0.00 2 6 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 0.03 -0.04 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.03 0.00 -0.01 0.02 0.00 -0.03 0.04 5 6 0.02 0.02 -0.01 0.02 0.03 -0.01 -0.02 -0.01 0.00 6 1 -0.21 -0.15 0.00 0.25 0.17 0.00 0.21 0.14 0.01 7 1 0.00 0.12 0.20 0.00 -0.15 -0.24 0.00 -0.13 -0.20 8 1 0.00 0.29 -0.37 0.00 -0.32 0.40 0.00 -0.15 0.19 9 1 0.00 -0.24 0.31 0.00 0.15 -0.19 0.00 -0.35 0.44 10 1 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.04 0.04 11 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 12 1 0.00 0.24 -0.31 0.00 0.15 -0.19 0.00 0.35 -0.44 13 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.04 14 1 -0.21 0.15 0.00 -0.25 0.17 0.00 0.21 -0.14 -0.01 15 1 0.00 -0.29 0.37 0.00 -0.32 0.40 0.00 0.15 -0.19 16 1 0.00 -0.12 -0.20 0.00 -0.15 -0.24 0.00 0.13 0.20 37 38 39 A A A Frequencies -- 3052.4420 3109.0848 3109.4627 Red. masses -- 1.0773 1.0991 1.0987 Frc consts -- 5.9140 6.2600 6.2591 IR Inten -- 72.7333 20.7897 72.1437 Raman Activ -- 89.4508 30.4816 92.5889 Depolar (P) -- 0.7225 0.7500 0.4385 Depolar (U) -- 0.8389 0.8571 0.6097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.03 -0.05 -0.03 -0.03 0.05 2 6 0.00 0.03 -0.04 0.00 0.01 -0.01 0.00 -0.01 0.01 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.01 5 6 0.01 0.00 0.00 0.03 -0.03 0.05 0.03 -0.03 0.05 6 1 0.16 0.11 0.01 -0.38 -0.25 -0.02 0.38 0.25 0.02 7 1 0.00 -0.09 -0.15 0.01 0.15 0.21 -0.01 -0.15 -0.21 8 1 0.00 -0.07 0.08 0.01 -0.29 0.36 -0.01 0.28 -0.35 9 1 -0.01 -0.40 0.50 0.00 -0.07 0.09 0.00 0.08 -0.10 10 1 0.00 0.03 0.02 0.00 0.01 0.02 0.00 -0.01 -0.01 11 1 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 12 1 0.01 -0.40 0.50 0.00 0.07 -0.09 0.00 0.08 -0.10 13 1 0.00 0.03 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.01 14 1 -0.16 0.11 0.01 -0.38 0.25 0.02 -0.38 0.25 0.02 15 1 0.00 -0.07 0.08 0.01 0.29 -0.36 0.01 0.28 -0.35 16 1 0.00 -0.09 -0.15 0.01 -0.15 -0.21 0.01 -0.15 -0.21 40 41 42 A A A Frequencies -- 3130.8696 3131.0064 3457.7931 Red. masses -- 1.1031 1.1030 1.0734 Frc consts -- 6.3709 6.3708 7.5615 IR Inten -- 10.9706 51.1597 2.9743 Raman Activ -- 32.6260 98.7786 61.8127 Depolar (P) -- 0.7500 0.7492 0.2245 Depolar (U) -- 0.8571 0.8566 0.3666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.04 0.04 0.03 -0.04 -0.04 0.00 0.00 0.00 6 1 0.34 0.22 0.00 0.34 0.22 0.00 0.00 0.00 0.00 7 1 0.00 0.30 0.48 0.00 0.30 0.48 0.00 0.00 0.00 8 1 0.00 -0.06 0.05 0.00 -0.06 0.05 0.00 0.00 0.00 9 1 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.02 10 1 0.00 0.02 0.03 0.00 0.02 0.03 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 -0.72 12 1 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.02 13 1 0.00 -0.02 -0.03 0.00 0.02 0.03 0.00 0.00 -0.01 14 1 0.34 -0.22 0.00 -0.34 0.22 0.00 0.00 0.00 0.00 15 1 0.00 0.06 -0.05 0.00 -0.06 0.05 0.00 0.00 0.00 16 1 0.00 -0.30 -0.48 0.00 0.30 0.48 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 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 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 73.08915 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 101.98552 864.95536 917.80954 X 1.00000 0.00000 0.00000 Y 0.00000 0.99960 -0.02834 Z 0.00000 0.02834 0.99960 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.84928 0.10014 0.09437 Rotational constants (GHZ): 17.69605 2.08651 1.96636 Zero-point vibrational energy 394458.2 (Joules/Mol) 94.27778 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 161.88 168.49 267.37 371.21 372.64 (Kelvin) 612.40 614.92 1127.95 1176.90 1201.27 1317.18 1364.85 1526.22 1544.98 1620.69 1677.17 1695.57 1794.51 1868.71 1919.58 1979.17 2044.27 2067.46 2088.91 2161.25 2188.21 2196.33 2202.21 2203.97 2226.48 2244.37 4198.62 4208.89 4378.58 4380.98 4387.23 4391.78 4473.27 4473.82 4504.62 4504.81 4974.99 Zero-point correction= 0.150241 (Hartree/Particle) Thermal correction to Energy= 0.157119 Thermal correction to Enthalpy= 0.158063 Thermal correction to Gibbs Free Energy= 0.120166 Sum of electronic and zero-point Energies= -213.645889 Sum of electronic and thermal Energies= -213.639011 Sum of electronic and thermal Enthalpies= -213.638067 Sum of electronic and thermal Free Energies= -213.675964 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.594 23.476 79.761 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.784 Rotational 0.889 2.981 25.896 Vibrational 96.816 17.514 15.082 Vibration 1 0.607 1.939 3.225 Vibration 2 0.608 1.935 3.148 Vibration 3 0.632 1.859 2.269 Vibration 4 0.667 1.749 1.675 Vibration 5 0.668 1.748 1.669 Vibration 6 0.787 1.414 0.873 Vibration 7 0.789 1.411 0.867 Q Log10(Q) Ln(Q) Total Bot 0.533978D-55 -55.272476 -127.269580 Total V=0 0.681615D+14 13.833539 31.852902 Vib (Bot) 0.213452D-67 -67.670700 -155.817545 Vib (Bot) 1 0.181941D+01 0.259930 0.598511 Vib (Bot) 2 0.174626D+01 0.242108 0.557475 Vib (Bot) 3 0.107860D+01 0.032861 0.075664 Vib (Bot) 4 0.753571D+00 -0.122876 -0.282932 Vib (Bot) 5 0.750303D+00 -0.124763 -0.287278 Vib (Bot) 6 0.410747D+00 -0.386426 -0.889778 Vib (Bot) 7 0.408506D+00 -0.388802 -0.895250 Vib (V=0) 0.272468D+02 1.435316 3.304938 Vib (V=0) 1 0.238686D+01 0.377827 0.869979 Vib (V=0) 2 0.231643D+01 0.364819 0.840027 Vib (V=0) 3 0.168886D+01 0.227593 0.524051 Vib (V=0) 4 0.140436D+01 0.147479 0.339583 Vib (V=0) 5 0.140164D+01 0.146636 0.337643 Vib (V=0) 6 0.114708D+01 0.059594 0.137220 Vib (V=0) 7 0.114566D+01 0.059056 0.135981 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.245603D+08 7.390235 17.016644 Rotational 0.101857D+06 5.007989 11.531320 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001544 0.000005453 -0.000000369 2 6 0.000003005 -0.000004529 0.000001504 3 7 0.000000693 0.000006299 -0.000001339 4 6 -0.000000020 -0.000005134 -0.000002497 5 6 0.000000108 0.000005247 -0.000002233 6 1 0.000000513 -0.000002472 0.000000658 7 1 0.000004341 0.000010308 -0.000003340 8 1 -0.000006160 0.000008166 0.000003075 9 1 0.000005606 -0.000011855 -0.000003196 10 1 -0.000003892 -0.000010645 0.000003282 11 1 -0.000006229 0.000005714 0.000003779 12 1 0.000006155 -0.000011793 -0.000002312 13 1 -0.000002955 -0.000010515 0.000004474 14 1 -0.000000183 -0.000002585 -0.000000249 15 1 -0.000005768 0.000008229 0.000003600 16 1 0.000003242 0.000010112 -0.000004836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011855 RMS 0.000005427 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) 0.000005( 17) 0.000000( 33) 2 C 0.000003( 2) -0.000005( 18) 0.000002( 34) 3 N 0.000001( 3) 0.000006( 19) -0.000001( 35) 4 C 0.000000( 4) -0.000005( 20) -0.000002( 36) 5 C 0.000000( 5) 0.000005( 21) -0.000002( 37) 6 H 0.000001( 6) -0.000002( 22) 0.000001( 38) 7 H 0.000004( 7) 0.000010( 23) -0.000003( 39) 8 H -0.000006( 8) 0.000008( 24) 0.000003( 40) 9 H 0.000006( 9) -0.000012( 25) -0.000003( 41) 10 H -0.000004( 10) -0.000011( 26) 0.000003( 42) 11 H -0.000006( 11) 0.000006( 27) 0.000004( 43) 12 H 0.000006( 12) -0.000012( 28) -0.000002( 44) 13 H -0.000003( 13) -0.000011( 29) 0.000004( 45) 14 H 0.000000( 14) -0.000003( 30) 0.000000( 46) 15 H -0.000006( 15) 0.000008( 31) 0.000004( 47) 16 H 0.000003( 16) 0.000010( 32) -0.000005( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000011855 RMS 0.000005427 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 --- 0.00078 0.00125 0.00323 0.00332 0.00359 Eigenvalues --- 0.01655 0.01974 0.03042 0.03110 0.03624 Eigenvalues --- 0.05204 0.05301 0.06069 0.07492 0.07668 Eigenvalues --- 0.08236 0.09004 0.10389 0.11258 0.11624 Eigenvalues --- 0.12426 0.13497 0.14490 0.15248 0.18322 Eigenvalues --- 0.19642 0.21780 0.28721 0.29217 0.45972 Eigenvalues --- 0.52230 0.58026 0.68307 0.69091 0.74407 Eigenvalues --- 0.76105 0.77959 0.80620 0.83082 0.84207 Eigenvalues --- 0.87206 1.01011 Angle between quadratic step and forces= 87.27 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000016 0.000001 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.17574 0.00000 0.00000 0.00006 0.00005 -2.17569 Y1 -0.44743 0.00001 0.00000 -0.00010 -0.00008 -0.44751 Z1 -4.14842 0.00000 0.00000 0.00001 0.00002 -4.14841 X2 -2.14483 0.00000 0.00000 -0.00003 -0.00004 -2.14487 Y2 -0.30824 0.00000 0.00000 0.00009 0.00011 -0.30813 Z2 -1.26625 0.00000 0.00000 0.00000 0.00001 -1.26624 X3 0.43516 0.00000 0.00000 -0.00006 -0.00006 0.43509 Y3 -0.07292 0.00001 0.00000 0.00018 0.00020 -0.07272 Z3 -0.31063 0.00000 0.00000 0.00002 0.00002 -0.31061 X4 0.57706 0.00000 0.00000 -0.00003 -0.00003 0.57703 Y4 0.15797 -0.00001 0.00000 0.00009 0.00010 0.15807 Z4 2.43737 0.00000 0.00000 0.00002 0.00002 2.43739 X5 3.30683 0.00000 0.00000 0.00002 0.00001 3.30684 Y5 0.49162 0.00001 0.00000 -0.00011 -0.00010 0.49152 Z5 3.31159 0.00000 0.00000 -0.00004 -0.00004 3.31155 X6 -4.10546 0.00000 0.00000 0.00011 0.00011 -4.10535 Y6 -0.69544 0.00000 0.00000 -0.00043 -0.00041 -0.69585 Z6 -4.85626 0.00000 0.00000 -0.00002 -0.00002 -4.85628 X7 -1.01819 0.00000 0.00000 0.00030 0.00030 -1.01789 Y7 -2.02887 0.00001 0.00000 0.00002 0.00004 -2.02883 Z7 -4.81145 0.00000 0.00000 0.00018 0.00018 -4.81127 X8 -1.42014 -0.00001 0.00000 -0.00016 -0.00016 -1.42030 Y8 1.29243 0.00001 0.00000 -0.00005 -0.00004 1.29239 Z8 -4.98815 0.00000 0.00000 -0.00010 -0.00009 -4.98824 X9 -2.94964 0.00001 0.00000 0.00000 -0.00001 -2.94964 Y9 -2.05160 -0.00001 0.00000 0.00009 0.00011 -2.05149 Z9 -0.47753 0.00000 0.00000 0.00007 0.00007 -0.47745 X10 -3.38954 0.00000 0.00000 -0.00010 -0.00010 -3.38964 Y10 1.24963 -0.00001 0.00000 0.00008 0.00010 1.24973 Z10 -0.62313 0.00000 0.00000 -0.00012 -0.00012 -0.62325 X11 1.24567 -0.00001 0.00000 -0.00011 -0.00011 1.24557 Y11 1.48784 0.00001 0.00000 0.00022 0.00023 1.48807 Z11 -1.10277 0.00000 0.00000 0.00005 0.00005 -1.10271 X12 -0.20677 0.00001 0.00000 -0.00008 -0.00009 -0.20686 Y12 -1.58180 -0.00001 0.00000 0.00007 0.00009 -1.58172 Z12 3.25462 0.00000 0.00000 -0.00004 -0.00004 3.25459 X13 -0.59627 0.00000 0.00000 0.00007 0.00007 -0.59620 Y13 1.72806 -0.00001 0.00000 0.00010 0.00012 1.72818 Z13 3.17759 0.00000 0.00000 0.00012 0.00012 3.17771 X14 3.41500 0.00000 0.00000 0.00010 0.00010 3.41509 Y14 0.59264 0.00000 0.00000 -0.00043 -0.00042 0.59222 Z14 5.37664 0.00000 0.00000 -0.00003 -0.00003 5.37661 X15 4.12422 -0.00001 0.00000 0.00005 0.00004 4.12427 Y15 2.24206 0.00001 0.00000 -0.00002 -0.00001 2.24205 Z15 2.55593 0.00000 0.00000 0.00018 0.00019 2.55612 X16 4.47513 0.00000 0.00000 -0.00008 -0.00009 4.47504 Y16 -1.08798 0.00001 0.00000 -0.00005 -0.00004 -1.08802 Z16 2.66318 0.00000 0.00000 -0.00034 -0.00034 2.66284 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-4.367469D-10 Optimization completed. -- Stationary point found. 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28,0.00000623,-0.00000571,-0.00000378,-0.00000615,0.00001179,0.0000023 1,0.00000296,0.00001051,-0.00000447,0.00000018,0.00000258,0.00000025,0 .00000577,-0.00000823,-0.00000360,-0.00000324,-0.00001011,0.00000484|| |@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 30 minutes 53.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:17:26 2010.