Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3872. 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; ------------ Benzaldehyde ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38526 -0.42742 -0.00002 C 1.01815 -0.42184 -0.00001 C 1.70672 0.7865 0. C 0.99926 1.99471 0.00001 C -0.39759 1.99503 0. C -1.08859 0.78417 -0.00001 H 1.54042 -1.37379 -0.00002 H 2.79323 0.79405 0.00001 H 1.53955 2.93773 0.00002 H -0.94268 2.93478 0.00001 H -2.17674 0.77209 -0.00001 C -1.12638 -1.70872 -0.00004 H -2.23463 -1.60205 0.00005 O -0.60963 -2.80968 0.00004 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 -0.385258 -0.427417 -0.000019 2 6 0 1.018150 -0.421836 -0.000013 3 6 0 1.706722 0.786498 0.000001 4 6 0 0.999256 1.994712 0.000010 5 6 0 -0.397585 1.995029 0.000005 6 6 0 -1.088588 0.784168 -0.000009 7 1 0 1.540415 -1.373792 -0.000021 8 1 0 2.793231 0.794047 0.000005 9 1 0 1.539554 2.937732 0.000022 10 1 0 -0.942681 2.934777 0.000012 11 1 0 -2.176741 0.772094 -0.000014 12 6 0 -1.126384 -1.708717 -0.000038 13 1 0 -2.234629 -1.602048 0.000047 14 8 0 -0.609628 -2.809679 0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403418 0.000000 3 C 2.418671 1.390757 0.000000 4 C 2.789908 2.416622 1.400103 0.000000 5 C 2.422478 2.800990 2.426655 1.396842 0.000000 6 C 1.400932 2.427507 2.795311 2.413403 1.394156 7 H 2.145657 1.085810 2.166683 3.411697 3.886490 8 H 3.405109 2.151577 1.086535 2.158690 3.409350 9 H 3.876742 3.399788 2.157719 1.086834 2.154344 10 H 3.408089 3.887378 3.410929 2.157509 1.086396 11 H 2.155977 3.410688 3.883490 3.403198 2.158927 12 C 1.480202 2.501017 3.775260 4.270097 3.774769 13 H 2.190874 3.460270 4.608622 4.836806 4.039021 14 O 2.392805 2.889889 4.277613 5.066625 4.809385 6 7 8 9 10 6 C 0.000000 7 H 3.401243 0.000000 8 H 3.881832 2.503812 0.000000 9 H 3.397790 4.311525 2.483363 0.000000 10 H 2.155554 4.972881 4.305783 2.482237 0.000000 11 H 1.088220 4.292095 4.970020 4.301260 2.490001 12 C 2.493171 2.687749 4.650506 5.356931 4.647126 13 H 2.647155 3.781939 5.569618 5.903733 4.717193 14 O 3.625622 2.585432 4.956440 6.136100 5.754104 11 12 13 14 11 H 0.000000 12 C 2.694006 0.000000 13 H 2.374847 1.113366 0.000000 14 O 3.909596 1.216205 2.024599 0.000000 Stoichiometry C7H6O Framework group C1[X(C7H6O)] Deg. of freedom 36 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 -0.533989 0.214393 -0.000019 2 6 0 -0.045187 -1.101151 -0.000013 3 6 0 1.326410 -1.331209 0.000001 4 6 0 2.216869 -0.250760 0.000010 5 6 0 1.735866 1.060652 0.000005 6 6 0 0.361060 1.292122 -0.000009 7 1 0 -0.758895 -1.919444 -0.000021 8 1 0 1.707867 -2.348582 0.000005 9 1 0 3.288309 -0.433041 0.000022 10 1 0 2.430247 1.896171 0.000012 11 1 0 -0.025213 2.309479 -0.000014 12 6 0 -1.992191 0.468647 -0.000038 13 1 0 -2.273915 1.545780 0.000047 14 8 0 -2.847679 -0.395816 0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2305870 1.5596628 1.2014215 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.009093220949 0.405144621827 -0.000036446024 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 -1.009093220949 0.405144621827 -0.000036446024 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 -1.009093220949 0.405144621827 -0.000036446024 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.009093220949 0.405144621827 -0.000036446024 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.085390722362 -2.080873077000 -0.000025003166 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 -0.085390722362 -2.080873077000 -0.000025003166 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 -0.085390722362 -2.080873077000 -0.000025003166 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.085390722362 -2.080873077000 -0.000025003166 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.506550971699 -2.515620321316 0.000002310180 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.506550971699 -2.515620321316 0.000002310180 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.506550971699 -2.515620321316 0.000002310180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.506550971699 -2.515620321316 0.000002310180 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.189275535850 -0.473867969066 0.000019563002 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 4.189275535850 -0.473867969066 0.000019563002 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 4.189275535850 -0.473867969066 0.000019563002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.189275535850 -0.473867969066 0.000019563002 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.280312042090 2.004342465118 0.000009169697 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 3.280312042090 2.004342465118 0.000009169697 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 3.280312042090 2.004342465118 0.000009169697 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.280312042090 2.004342465118 0.000009169697 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.682303975955 2.441756652589 -0.000017753987 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.682303975955 2.441756652589 -0.000017753987 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.682303975955 2.441756652589 -0.000017753987 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.682303975955 2.441756652589 -0.000017753987 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.434103122264 -3.627222731770 -0.000040124565 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.434103122264 -3.627222731770 -0.000040124565 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.227401404954 -4.438177622046 0.000009966972 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.227401404954 -4.438177622046 0.000009966972 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 6.214002577440 -0.818329683869 0.000041114194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 6.214002577440 -0.818329683869 0.000041114194 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.592501717285 3.583243899209 0.000022449558 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 4.592501717285 3.583243899209 0.000022449558 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.047644738687 4.364282957476 -0.000026051208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.047644738687 4.364282957476 -0.000026051208 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -3.764695114230 0.885613656981 -0.000071622331 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 C12 Shell 36 SP 3 bf 102 - 105 -3.764695114230 0.885613656981 -0.000071622331 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 C12 Shell 37 SP 1 bf 106 - 109 -3.764695114230 0.885613656981 -0.000071622331 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -3.764695114230 0.885613656981 -0.000071622331 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -4.297075851860 2.921100662430 0.000088650444 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -4.297075851860 2.921100662430 0.000088650444 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 41 S 6 bf 118 - 118 -5.381332849398 -0.747984207029 0.000077836298 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O14 Shell 42 SP 3 bf 119 - 122 -5.381332849398 -0.747984207029 0.000077836298 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O14 Shell 43 SP 1 bf 123 - 126 -5.381332849398 -0.747984207029 0.000077836298 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 44 D 1 bf 127 - 132 -5.381332849398 -0.747984207029 0.000077836298 0.8000000000D+00 0.1000000000D+01 There are 132 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.5675804458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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) = -345.573441918 A.U. after 15 cycles Convg = 0.5115D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 30 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.73D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 70.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14517 -10.27475 -10.21063 -10.20989 -10.20617 Alpha occ. eigenvalues -- -10.20563 -10.20495 -10.20437 -1.03985 -0.86890 Alpha occ. eigenvalues -- -0.77267 -0.75995 -0.65362 -0.62010 -0.57530 Alpha occ. eigenvalues -- -0.52528 -0.48546 -0.46286 -0.44170 -0.43505 Alpha occ. eigenvalues -- -0.42462 -0.40542 -0.36970 -0.36394 -0.35613 Alpha occ. eigenvalues -- -0.26690 -0.26386 -0.25517 Alpha virt. eigenvalues -- -0.06292 -0.01426 0.03978 0.08706 0.11528 Alpha virt. eigenvalues -- 0.14876 0.15273 0.16012 0.17512 0.17954 Alpha virt. eigenvalues -- 0.25486 0.26201 0.29396 0.31298 0.33126 Alpha virt. eigenvalues -- 0.36550 0.49568 0.49907 0.52611 0.53364 Alpha virt. eigenvalues -- 0.53622 0.55065 0.55550 0.57907 0.58424 Alpha virt. eigenvalues -- 0.59869 0.60349 0.62638 0.62870 0.64863 Alpha virt. eigenvalues -- 0.68992 0.69716 0.75897 0.80462 0.81376 Alpha virt. eigenvalues -- 0.81974 0.82437 0.83929 0.86877 0.88565 Alpha virt. eigenvalues -- 0.92516 0.93151 0.96745 0.98219 0.99541 Alpha virt. eigenvalues -- 1.04855 1.08088 1.11812 1.13983 1.16456 Alpha virt. eigenvalues -- 1.23851 1.24682 1.30653 1.31730 1.41907 Alpha virt. eigenvalues -- 1.42539 1.43987 1.45420 1.47765 1.49306 Alpha virt. eigenvalues -- 1.53733 1.59142 1.71649 1.75538 1.75661 Alpha virt. eigenvalues -- 1.79734 1.84748 1.88266 1.90356 1.95779 Alpha virt. eigenvalues -- 1.97882 2.00606 2.03631 2.05234 2.13293 Alpha virt. eigenvalues -- 2.13541 2.14119 2.19914 2.27551 2.29306 Alpha virt. eigenvalues -- 2.31541 2.35016 2.35544 2.52540 2.57486 Alpha virt. eigenvalues -- 2.58504 2.60135 2.66485 2.71750 2.72311 Alpha virt. eigenvalues -- 2.73167 2.82900 2.91744 2.97313 3.12199 Alpha virt. eigenvalues -- 3.40347 3.90179 4.06854 4.09338 4.10556 Alpha virt. eigenvalues -- 4.21202 4.31254 4.39073 4.68916 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14517 -10.27475 -10.21063 -10.20989 -10.20617 1 1 C 1S -0.00002 0.00200 0.05167 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4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.09040 0.80822 -0.56693 -0.00146 -0.08880 32 2S 0.00447 0.04020 -0.02903 0.00262 0.17001 33 2PX 0.00011 0.00012 0.00029 -0.00159 -0.02160 34 2PY 0.00000 0.00016 -0.00026 0.00064 0.05515 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00300 -0.01066 0.01964 -0.00336 0.10542 37 3PX 0.00003 -0.00022 -0.00352 -0.00144 -0.00082 38 3PY -0.00168 -0.00173 0.00622 -0.00143 0.00608 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00088 -0.00769 0.00483 0.00012 0.00289 41 4YY -0.00086 -0.00766 0.00510 -0.00009 0.00286 42 4ZZ -0.00088 -0.00786 0.00524 -0.00025 -0.01001 43 4XY -0.00003 0.00006 -0.00004 -0.00015 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00690 -0.04464 0.02768 -0.00082 -0.08954 47 2S -0.00061 -0.00265 0.00190 0.00111 0.17143 48 2PX 0.00006 0.00024 -0.00014 -0.00058 -0.05752 49 2PY 0.00001 0.00019 -0.00009 0.00039 0.01110 50 2PZ 0.00000 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10 H 1S 0.53232 98 2S 0.32733 99 11 H 1S 0.53144 100 2S 0.32754 101 12 C 1S 1.99199 102 2S 0.73169 103 2PX 0.74820 104 2PY 0.74939 105 2PZ 0.46660 106 3S 0.46510 107 3PX 0.14254 108 3PY 0.16148 109 3PZ 0.30078 110 4XX 0.01451 111 4YY 0.02405 112 4ZZ -0.02743 113 4XY 0.02043 114 4XZ 0.01101 115 4YZ 0.00613 116 13 H 1S 0.53613 117 2S 0.36170 118 14 O 1S 1.99255 119 2S 0.91338 120 2PX 1.03862 121 2PY 1.03491 122 2PZ 0.78770 123 3S 1.02203 124 3PX 0.56108 125 3PY 0.53571 126 3PZ 0.52216 127 4XX -0.00670 128 4YY -0.00713 129 4ZZ -0.00730 130 4XY 0.00824 131 4XZ 0.00546 132 4YZ 0.00533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005947 0.494776 -0.022203 -0.034231 -0.014149 0.488837 2 C 0.494776 4.995224 0.502863 -0.031865 -0.039898 -0.065513 3 C -0.022203 0.502863 4.893048 0.535082 -0.026839 -0.041383 4 C -0.034231 -0.031865 0.535082 4.852771 0.547552 -0.035420 5 C -0.014149 -0.039898 -0.026839 0.547552 4.863756 0.517798 6 C 0.488837 -0.065513 -0.041383 -0.035420 0.517798 5.013163 7 H -0.043186 0.353664 -0.041971 0.004186 0.000267 0.006572 8 H 0.003405 -0.040442 0.361699 -0.042473 0.004434 0.000820 9 H 0.000618 0.004460 -0.042310 0.360391 -0.042188 0.004817 10 H 0.003287 0.000688 0.004478 -0.041973 0.360644 -0.039489 11 H -0.046763 0.006070 0.000350 0.004438 -0.043558 0.353442 12 C 0.268926 -0.035712 0.006986 0.000146 0.004331 -0.030062 13 H -0.122986 0.008919 -0.000015 -0.000040 -0.000045 0.000293 14 O -0.077825 0.002669 0.000746 -0.000008 -0.000087 0.003415 7 8 9 10 11 12 1 C -0.043186 0.003405 0.000618 0.003287 -0.046763 0.268926 2 C 0.353664 -0.040442 0.004460 0.000688 0.006070 -0.035712 3 C -0.041971 0.361699 -0.042310 0.004478 0.000350 0.006986 4 C 0.004186 -0.042473 0.360391 -0.041973 0.004438 0.000146 5 C 0.000267 0.004434 -0.042188 0.360644 -0.043558 0.004331 6 C 0.006572 0.000820 0.004817 -0.039489 0.353442 -0.030062 7 H 0.555528 -0.004422 -0.000152 0.000016 -0.000137 -0.009058 8 H -0.004422 0.580571 -0.005331 -0.000169 0.000017 -0.000136 9 H -0.000152 -0.005331 0.583862 -0.005391 -0.000171 0.000006 10 H 0.000016 -0.000169 -0.005391 0.582612 -0.004944 -0.000115 11 H -0.000137 0.000017 -0.000171 -0.004944 0.586987 -0.006694 12 C -0.009058 -0.000136 0.000006 -0.000115 -0.006694 4.711331 13 H 0.000631 0.000003 0.000000 0.000009 0.009866 0.346403 14 O 0.013774 0.000003 0.000000 0.000000 0.000079 0.550096 13 14 1 C -0.122986 -0.077825 2 C 0.008919 0.002669 3 C -0.000015 0.000746 4 C -0.000040 -0.000008 5 C -0.000045 -0.000087 6 C 0.000293 0.003415 7 H 0.000631 0.013774 8 H 0.000003 0.000003 9 H 0.000000 0.000000 10 H 0.000009 0.000000 11 H 0.009866 0.000079 12 C 0.346403 0.550096 13 H 0.713187 -0.058394 14 O -0.058394 7.971559 Mulliken atomic charges: 1 1 C 0.095545 2 C -0.155902 3 C -0.130532 4 C -0.118555 5 C -0.132017 6 C -0.177290 7 H 0.164287 8 H 0.142021 9 H 0.141388 10 H 0.140345 11 H 0.141019 12 C 0.193550 13 H 0.102167 14 O -0.406027 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095545 2 C 0.008385 3 C 0.011489 4 C 0.022833 5 C 0.008327 6 C -0.036271 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.295717 13 H 0.000000 14 O -0.406027 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.292828 2 C 0.013554 3 C -0.056590 4 C 0.042221 5 C -0.060587 6 C 0.037619 7 H 0.063742 8 H 0.020777 9 H 0.022921 10 H 0.021557 11 H 0.030953 12 C 0.929908 13 H -0.084413 14 O -0.688834 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.292828 2 C 0.077296 3 C -0.035813 4 C 0.065142 5 C -0.039030 6 C 0.068572 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.845495 13 H 0.000000 14 O -0.688834 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 935.8569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0985 Y= 1.1440 Z= -0.0001 Tot= 3.3029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0718 YY= -40.2186 ZZ= -47.8627 XY= -3.4888 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0208 YY= 5.8324 ZZ= -1.8117 XY= -3.4888 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9660 YYY= -1.6674 ZZZ= 0.0002 XYY= -0.2964 XXY= 8.2199 XXZ= -0.0006 XZZ= -7.6422 YZZ= -0.6077 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -899.7066 YYYY= -294.7693 ZZZZ= -47.0504 XXXY= -20.2182 XXXZ= 0.0028 YYYX= 2.2537 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0003 XXYY= -180.9691 XXZZ= -152.2369 YYZZ= -66.3520 XXYZ= 0.0005 YYXZ= 0.0000 ZZXY= 1.5708 N-N= 3.205675804458D+02 E-N=-1.444197250539D+03 KE= 3.422908657045D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14517 29.02804 2 (A)--O -10.27475 15.88342 3 (A)--O -10.21063 15.87920 4 (A)--O -10.20989 15.87938 5 (A)--O -10.20617 15.88181 6 (A)--O -10.20563 15.87746 7 (A)--O -10.20495 15.87692 8 (A)--O -10.20437 15.88731 9 (A)--O -1.03985 2.67026 10 (A)--O -0.86890 1.50728 11 (A)--O -0.77267 1.63352 12 (A)--O -0.75995 1.61112 13 (A)--O -0.65362 1.60628 14 (A)--O -0.62010 1.45381 15 (A)--O -0.57530 1.47144 16 (A)--O -0.52528 1.12777 17 (A)--O -0.48546 1.39337 18 (A)--O -0.46286 1.58692 19 (A)--O -0.44170 1.38492 20 (A)--O -0.43505 1.25299 21 (A)--O -0.42462 2.06712 22 (A)--O -0.40542 1.30094 23 (A)--O -0.36970 1.51739 24 (A)--O -0.36394 1.32416 25 (A)--O -0.35613 1.42326 26 (A)--O -0.26690 1.16643 27 (A)--O -0.26386 1.24773 28 (A)--O -0.25517 2.20519 29 (A)--V -0.06292 1.62640 30 (A)--V -0.01426 1.35853 31 (A)--V 0.03978 1.69901 32 (A)--V 0.08706 0.95932 33 (A)--V 0.11528 1.02520 34 (A)--V 0.14876 1.08190 35 (A)--V 0.15273 1.14413 36 (A)--V 0.16012 1.73563 37 (A)--V 0.17512 1.29785 38 (A)--V 0.17954 1.19159 39 (A)--V 0.25486 1.52009 40 (A)--V 0.26201 1.86025 41 (A)--V 0.29396 1.53930 42 (A)--V 0.31298 1.64099 43 (A)--V 0.33126 1.62389 44 (A)--V 0.36550 2.19606 45 (A)--V 0.49568 1.83429 46 (A)--V 0.49907 1.98870 47 (A)--V 0.52611 2.57408 48 (A)--V 0.53364 2.01957 49 (A)--V 0.53622 2.01590 50 (A)--V 0.55065 1.93484 51 (A)--V 0.55550 2.04542 52 (A)--V 0.57907 2.07241 53 (A)--V 0.58424 2.03640 54 (A)--V 0.59869 2.14368 55 (A)--V 0.60349 2.09954 56 (A)--V 0.62638 2.10091 57 (A)--V 0.62870 2.11744 58 (A)--V 0.64863 2.21005 59 (A)--V 0.68992 2.19191 60 (A)--V 0.69716 3.30233 61 (A)--V 0.75897 2.23542 62 (A)--V 0.80462 2.48513 63 (A)--V 0.81376 2.71239 64 (A)--V 0.81974 2.64246 65 (A)--V 0.82437 2.94570 66 (A)--V 0.83929 2.60997 67 (A)--V 0.86877 2.51007 68 (A)--V 0.88565 2.47529 69 (A)--V 0.92516 2.60245 70 (A)--V 0.93151 2.64276 71 (A)--V 0.96745 2.39416 72 (A)--V 0.98219 2.54122 73 (A)--V 0.99541 3.47568 74 (A)--V 1.04855 2.47743 75 (A)--V 1.08088 2.10703 76 (A)--V 1.11812 2.50539 77 (A)--V 1.13983 2.46039 78 (A)--V 1.16456 2.54585 79 (A)--V 1.23851 2.39528 80 (A)--V 1.24682 2.63729 81 (A)--V 1.30653 2.45472 82 (A)--V 1.31730 2.75106 83 (A)--V 1.41907 2.59789 84 (A)--V 1.42539 2.55714 85 (A)--V 1.43987 2.58859 86 (A)--V 1.45420 2.64470 87 (A)--V 1.47765 2.67314 88 (A)--V 1.49306 2.68820 89 (A)--V 1.53733 2.76270 90 (A)--V 1.59142 2.73318 91 (A)--V 1.71649 2.90163 92 (A)--V 1.75538 2.84493 93 (A)--V 1.75661 3.20632 94 (A)--V 1.79734 3.19997 95 (A)--V 1.84748 3.23999 96 (A)--V 1.88266 3.14301 97 (A)--V 1.90356 3.28089 98 (A)--V 1.95779 3.48948 99 (A)--V 1.97882 3.12175 100 (A)--V 2.00606 3.53127 101 (A)--V 2.03631 3.57447 102 (A)--V 2.05234 3.52279 103 (A)--V 2.13293 3.33846 104 (A)--V 2.13541 3.57103 105 (A)--V 2.14119 3.58371 106 (A)--V 2.19914 3.41722 107 (A)--V 2.27551 3.53699 108 (A)--V 2.29306 3.55783 109 (A)--V 2.31541 3.75915 110 (A)--V 2.35016 4.26074 111 (A)--V 2.35544 3.61124 112 (A)--V 2.52540 3.96596 113 (A)--V 2.57486 4.16712 114 (A)--V 2.58504 3.84026 115 (A)--V 2.60135 4.25850 116 (A)--V 2.66485 3.94667 117 (A)--V 2.71750 4.39436 118 (A)--V 2.72311 4.52408 119 (A)--V 2.73167 4.48815 120 (A)--V 2.82900 4.55615 121 (A)--V 2.91744 4.69051 122 (A)--V 2.97313 4.97667 123 (A)--V 3.12199 5.05680 124 (A)--V 3.40347 5.26291 125 (A)--V 3.90179 10.35878 126 (A)--V 4.06854 10.22661 127 (A)--V 4.09338 10.29935 128 (A)--V 4.10556 10.24048 129 (A)--V 4.21202 10.34637 130 (A)--V 4.31254 10.13666 131 (A)--V 4.39073 10.12148 132 (A)--V 4.68916 10.41032 Total kinetic energy from orbitals= 3.422908657045D+02 Exact polarizability: 103.773 -0.143 81.360 0.000 0.000 26.010 Approx polarizability: 173.470 7.702 140.379 0.000 -0.001 39.514 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001875 0.000055703 -0.000006010 2 6 0.000045688 0.000062833 -0.000000474 3 6 -0.000005836 -0.000115842 0.000000322 4 6 -0.000080011 0.000035043 -0.000000071 5 6 0.000052475 0.000019467 0.000000494 6 6 0.000017619 -0.000053030 -0.000000436 7 1 -0.000014638 0.000002780 0.000000012 8 1 -0.000000966 0.000014426 0.000000065 9 1 0.000022872 -0.000015924 -0.000000065 10 1 -0.000003769 -0.000007186 0.000000063 11 1 -0.000000312 0.000016160 -0.000000180 12 6 -0.000120251 0.000003299 0.000020719 13 1 0.000059047 -0.000003845 -0.000007105 14 8 0.000026206 -0.000013885 -0.000007333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120251 RMS 0.000036981 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) 0.000056( 15) -0.000006( 29) 2 C 0.000046( 2) 0.000063( 16) 0.000000( 30) 3 C -0.000006( 3) -0.000116( 17) 0.000000( 31) 4 C -0.000080( 4) 0.000035( 18) 0.000000( 32) 5 C 0.000052( 5) 0.000019( 19) 0.000000( 33) 6 C 0.000018( 6) -0.000053( 20) 0.000000( 34) 7 H -0.000015( 7) 0.000003( 21) 0.000000( 35) 8 H -0.000001( 8) 0.000014( 22) 0.000000( 36) 9 H 0.000023( 9) -0.000016( 23) 0.000000( 37) 10 H -0.000004( 10) -0.000007( 24) 0.000000( 38) 11 H 0.000000( 11) 0.000016( 25) 0.000000( 39) 12 C -0.000120( 12) 0.000003( 26) 0.000021( 40) 13 H 0.000059( 13) -0.000004( 27) -0.000007( 41) 14 O 0.000026( 14) -0.000014( 28) -0.000007( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000120251 RMS 0.000036981 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.5675804458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 320.5675804458 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) = -345.571323310 A.U. after 11 cycles Convg = 0.3841D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14183 -10.27123 -10.21316 -10.21191 -10.20922 Alpha occ. eigenvalues -- -10.20738 -10.20618 -10.20544 -1.03603 -0.87067 Alpha occ. eigenvalues -- -0.77412 -0.76195 -0.65402 -0.62194 -0.57576 Alpha occ. eigenvalues -- -0.52619 -0.48605 -0.46399 -0.44294 -0.43698 Alpha occ. eigenvalues -- -0.42173 -0.40389 -0.37191 -0.36384 -0.35793 Alpha occ. eigenvalues -- -0.26873 -0.26532 -0.25140 Alpha virt. eigenvalues -- -0.06221 -0.01633 0.03980 0.08237 0.11616 Alpha virt. eigenvalues -- 0.14602 0.14929 0.15881 0.17454 0.17797 Alpha virt. eigenvalues -- 0.25639 0.25962 0.29112 0.31237 0.33045 Alpha virt. eigenvalues -- 0.36552 0.49483 0.49897 0.52441 0.53210 Alpha virt. eigenvalues -- 0.53592 0.55020 0.55461 0.57674 0.58215 Alpha virt. eigenvalues -- 0.59527 0.60045 0.62462 0.62937 0.64650 Alpha virt. eigenvalues -- 0.68832 0.69987 0.75799 0.80718 0.81346 Alpha virt. eigenvalues -- 0.81825 0.82253 0.83745 0.87073 0.88240 Alpha virt. eigenvalues -- 0.92356 0.92817 0.96837 0.98140 1.00054 Alpha virt. eigenvalues -- 1.04839 1.07858 1.11965 1.13846 1.16372 Alpha virt. eigenvalues -- 1.23666 1.24686 1.30738 1.31859 1.41695 Alpha virt. eigenvalues -- 1.42326 1.43791 1.45295 1.47506 1.49105 Alpha virt. eigenvalues -- 1.54037 1.59511 1.71732 1.75714 1.75821 Alpha virt. eigenvalues -- 1.79600 1.84865 1.88013 1.90183 1.95586 Alpha virt. eigenvalues -- 1.98036 2.00565 2.03541 2.05280 2.13102 Alpha virt. eigenvalues -- 2.13405 2.13927 2.19747 2.27381 2.29112 Alpha virt. eigenvalues -- 2.31695 2.35155 2.35535 2.52500 2.57308 Alpha virt. eigenvalues -- 2.58629 2.60021 2.66498 2.71543 2.72136 Alpha virt. eigenvalues -- 2.73001 2.82753 2.91841 2.97626 3.12234 Alpha virt. eigenvalues -- 3.40170 3.90606 4.06654 4.09207 4.10391 Alpha virt. eigenvalues -- 4.21332 4.31054 4.38958 4.68779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013591 0.494812 -0.022736 -0.034076 -0.014142 0.489000 2 C 0.494812 4.993524 0.502248 -0.031913 -0.039883 -0.065762 3 C -0.022736 0.502248 4.894881 0.535467 -0.026446 -0.041270 4 C -0.034076 -0.031913 0.535467 4.857289 0.547864 -0.035437 5 C -0.014142 -0.039883 -0.026446 0.547864 4.866633 0.517331 6 C 0.489000 -0.065762 -0.041270 -0.035437 0.517331 5.011999 7 H -0.042150 0.353593 -0.041763 0.004120 0.000289 0.006554 8 H 0.003413 -0.040097 0.361065 -0.043863 0.004474 0.000824 9 H 0.000606 0.004564 -0.043437 0.358735 -0.043669 0.004930 10 H 0.003313 0.000683 0.004547 -0.043595 0.359486 -0.039550 11 H -0.045635 0.006095 0.000365 0.004401 -0.044147 0.353541 12 C 0.260711 -0.034624 0.006976 0.000168 0.004315 -0.029359 13 H -0.124270 0.008846 -0.000011 -0.000042 -0.000024 0.000490 14 O -0.077643 0.002921 0.000753 -0.000008 -0.000087 0.003405 7 8 9 10 11 12 1 C -0.042150 0.003413 0.000606 0.003313 -0.045635 0.260711 2 C 0.353593 -0.040097 0.004564 0.000683 0.006095 -0.034624 3 C -0.041763 0.361065 -0.043437 0.004547 0.000365 0.006976 4 C 0.004120 -0.043863 0.358735 -0.043595 0.004401 0.000168 5 C 0.000289 0.004474 -0.043669 0.359486 -0.044147 0.004315 6 C 0.006554 0.000824 0.004930 -0.039550 0.353541 -0.029359 7 H 0.548613 -0.004376 -0.000153 0.000016 -0.000134 -0.008772 8 H -0.004376 0.586909 -0.005497 -0.000172 0.000017 -0.000135 9 H -0.000153 -0.005497 0.600275 -0.005594 -0.000173 0.000006 10 H 0.000016 -0.000172 -0.005594 0.593446 -0.004965 -0.000114 11 H -0.000134 0.000017 -0.000173 -0.004965 0.583580 -0.006379 12 C -0.008772 -0.000135 0.000006 -0.000114 -0.006379 4.711989 13 H 0.000633 0.000003 0.000000 0.000010 0.009826 0.349535 14 O 0.013915 0.000003 0.000000 0.000000 0.000077 0.550534 13 14 1 C -0.124270 -0.077643 2 C 0.008846 0.002921 3 C -0.000011 0.000753 4 C -0.000042 -0.000008 5 C -0.000024 -0.000087 6 C 0.000490 0.003405 7 H 0.000633 0.013915 8 H 0.000003 0.000003 9 H 0.000000 0.000000 10 H 0.000010 0.000000 11 H 0.009826 0.000077 12 C 0.349535 0.550534 13 H 0.704797 -0.057340 14 O -0.057340 7.960401 Mulliken atomic charges: 1 1 C 0.095206 2 C -0.155007 3 C -0.130640 4 C -0.119110 5 C -0.131992 6 C -0.176696 7 H 0.169615 8 H 0.137432 9 H 0.129408 10 H 0.132488 11 H 0.143531 12 C 0.195150 13 H 0.107546 14 O -0.396932 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095206 2 C 0.014609 3 C 0.006792 4 C 0.010298 5 C 0.000496 6 C -0.033164 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.302696 13 H 0.000000 14 O -0.396932 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.275869 2 C 0.008702 3 C -0.051983 4 C 0.035411 5 C -0.056586 6 C 0.030724 7 H 0.067921 8 H 0.016776 9 H 0.012893 10 H 0.014844 11 H 0.033149 12 C 0.912467 13 H -0.079504 14 O -0.668945 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.275869 2 C 0.076623 3 C -0.035207 4 C 0.048304 5 C -0.041741 6 C 0.063872 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.832963 13 H 0.000000 14 O -0.668945 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 936.0376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6010 Y= 1.1444 Z= -0.0001 Tot= 2.8417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.2732 YY= -40.2504 ZZ= -47.8727 XY= -3.4731 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1411 YY= 5.8817 ZZ= -1.7406 XY= -3.4731 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.4958 YYY= -1.5846 ZZZ= 0.0002 XYY= -1.1352 XXY= 8.2089 XXZ= -0.0005 XZZ= -7.9212 YZZ= -0.6060 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.0500 YYYY= -295.0840 ZZZZ= -47.0737 XXXY= -19.9759 XXXZ= 0.0027 YYYX= 2.0717 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0003 XXYY= -181.6940 XXZZ= -152.4269 YYZZ= -66.3765 XXYZ= 0.0005 YYXZ= 0.0000 ZZXY= 1.5808 N-N= 3.205675804458D+02 E-N=-1.444164762215D+03 KE= 3.422893214677D+02 Exact polarizability: 103.369 -0.030 81.384 0.000 0.000 26.014 Approx polarizability: 172.263 7.964 140.494 0.000 -0.001 39.521 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001404784 -0.000474242 -0.000005997 2 6 -0.000100314 0.000179412 -0.000000454 3 6 0.000200130 0.000218414 0.000000319 4 6 -0.000273110 0.000117203 -0.000000074 5 6 0.000128803 -0.000442959 0.000000487 6 6 -0.000280131 -0.000164848 -0.000000414 7 1 -0.000109384 0.000089268 0.000000015 8 1 -0.000042789 -0.000119697 0.000000062 9 1 0.000209618 -0.000084594 -0.000000058 10 1 0.000028954 0.000177549 0.000000062 11 1 -0.000073159 -0.000080650 -0.000000176 12 6 -0.003262313 0.000238771 0.000020752 13 1 0.000074801 -0.000343001 -0.000007128 14 8 0.002094109 0.000689372 -0.000007398 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262313 RMS 0.000664590 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.5675804458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 320.5675804458 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) = -345.575931127 A.U. after 11 cycles Convg = 0.3839D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14849 -10.27823 -10.20938 -10.20667 -10.20512 Alpha occ. eigenvalues -- -10.20370 -10.20317 -10.20219 -1.04364 -0.86720 Alpha occ. eigenvalues -- -0.77126 -0.75801 -0.65333 -0.61830 -0.57490 Alpha occ. eigenvalues -- -0.52450 -0.48495 -0.46196 -0.44040 -0.43314 Alpha occ. eigenvalues -- -0.42722 -0.40730 -0.36738 -0.36378 -0.35429 Alpha occ. eigenvalues -- -0.26518 -0.26232 -0.25892 Alpha virt. eigenvalues -- -0.06376 -0.01221 0.03983 0.09129 0.11373 Alpha virt. eigenvalues -- 0.15133 0.15571 0.16146 0.17439 0.18382 Alpha virt. eigenvalues -- 0.25327 0.26433 0.29672 0.31363 0.33214 Alpha virt. eigenvalues -- 0.36556 0.49651 0.49876 0.52767 0.53514 Alpha virt. eigenvalues -- 0.53675 0.55052 0.55692 0.58136 0.58624 Alpha virt. eigenvalues -- 0.60203 0.60668 0.62813 0.62815 0.65079 Alpha virt. eigenvalues -- 0.69157 0.69450 0.76002 0.80124 0.81295 Alpha virt. eigenvalues -- 0.81967 0.82843 0.84154 0.86720 0.88898 Alpha virt. eigenvalues -- 0.92675 0.93497 0.96655 0.98297 0.99031 Alpha virt. eigenvalues -- 1.04867 1.08302 1.11653 1.14122 1.16562 Alpha virt. eigenvalues -- 1.24031 1.24684 1.30565 1.31605 1.42115 Alpha virt. eigenvalues -- 1.42750 1.44183 1.45533 1.48021 1.49504 Alpha virt. eigenvalues -- 1.53440 1.58772 1.71559 1.75256 1.75600 Alpha virt. eigenvalues -- 1.79863 1.84629 1.88514 1.90541 1.95967 Alpha virt. eigenvalues -- 1.97729 2.00635 2.03689 2.05224 2.13479 Alpha virt. eigenvalues -- 2.13678 2.14307 2.20076 2.27717 2.29498 Alpha virt. eigenvalues -- 2.31385 2.34880 2.35556 2.52570 2.57661 Alpha virt. eigenvalues -- 2.58364 2.60252 2.66488 2.71954 2.72483 Alpha virt. eigenvalues -- 2.73331 2.83044 2.91634 2.97015 3.12167 Alpha virt. eigenvalues -- 3.40521 3.89752 4.07032 4.09473 4.10724 Alpha virt. eigenvalues -- 4.21074 4.31452 4.39188 4.69052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998636 0.494617 -0.021670 -0.034385 -0.014164 0.488522 2 C 0.494617 4.997159 0.503391 -0.031825 -0.039904 -0.065289 3 C -0.021670 0.503391 4.891393 0.534601 -0.027232 -0.041480 4 C -0.034385 -0.031825 0.534601 4.848605 0.547189 -0.035412 5 C -0.014164 -0.039904 -0.027232 0.547189 4.861114 0.518162 6 C 0.488522 -0.065289 -0.041480 -0.035412 0.518162 5.014558 7 H -0.044259 0.353686 -0.042168 0.004251 0.000245 0.006590 8 H 0.003397 -0.040775 0.362296 -0.041112 0.004395 0.000816 9 H 0.000629 0.004359 -0.041211 0.361782 -0.040755 0.004708 10 H 0.003262 0.000692 0.004412 -0.040402 0.361684 -0.039414 11 H -0.047912 0.006046 0.000335 0.004474 -0.042960 0.353330 12 C 0.276988 -0.036804 0.006998 0.000123 0.004350 -0.030739 13 H -0.121660 0.008996 -0.000019 -0.000037 -0.000066 0.000088 14 O -0.078010 0.002414 0.000739 -0.000008 -0.000088 0.003426 7 8 9 10 11 12 1 C -0.044259 0.003397 0.000629 0.003262 -0.047912 0.276988 2 C 0.353686 -0.040775 0.004359 0.000692 0.006046 -0.036804 3 C -0.042168 0.362296 -0.041211 0.004412 0.000335 0.006998 4 C 0.004251 -0.041112 0.361782 -0.040402 0.004474 0.000123 5 C 0.000245 0.004395 -0.040755 0.361684 -0.042960 0.004350 6 C 0.006590 0.000816 0.004708 -0.039414 0.353330 -0.030739 7 H 0.562532 -0.004467 -0.000150 0.000016 -0.000140 -0.009343 8 H -0.004467 0.574290 -0.005172 -0.000165 0.000017 -0.000137 9 H -0.000150 -0.005172 0.567956 -0.005196 -0.000168 0.000006 10 H 0.000016 -0.000165 -0.005196 0.571996 -0.004923 -0.000115 11 H -0.000140 0.000017 -0.000168 -0.004923 0.590382 -0.007006 12 C -0.009343 -0.000137 0.000006 -0.000115 -0.007006 4.711213 13 H 0.000630 0.000003 0.000000 0.000008 0.009914 0.343150 14 O 0.013636 0.000003 0.000000 0.000000 0.000080 0.549514 13 14 1 C -0.121660 -0.078010 2 C 0.008996 0.002414 3 C -0.000019 0.000739 4 C -0.000037 -0.000008 5 C -0.000066 -0.000088 6 C 0.000088 0.003426 7 H 0.000630 0.013636 8 H 0.000003 0.000003 9 H 0.000000 0.000000 10 H 0.000008 0.000000 11 H 0.009914 0.000080 12 C 0.343150 0.549514 13 H 0.721747 -0.059476 14 O -0.059476 7.982915 Mulliken atomic charges: 1 1 C 0.096009 2 C -0.156762 3 C -0.130385 4 C -0.117845 5 C -0.131970 6 C -0.177865 7 H 0.158942 8 H 0.146612 9 H 0.153211 10 H 0.148145 11 H 0.138531 12 C 0.191801 13 H 0.096723 14 O -0.415147 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.096009 2 C 0.002179 3 C 0.016228 4 C 0.035367 5 C 0.016175 6 C -0.039334 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.288524 13 H 0.000000 14 O -0.415147 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.309675 2 C 0.018601 3 C -0.061349 4 C 0.049286 5 C -0.064685 6 C 0.044663 7 H 0.059540 8 H 0.024803 9 H 0.032877 10 H 0.028258 11 H 0.028806 12 C 0.947043 13 H -0.089309 14 O -0.708860 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.309675 2 C 0.078141 3 C -0.036546 4 C 0.082163 5 C -0.036427 6 C 0.073469 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.857734 13 H 0.000000 14 O -0.708860 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 935.6831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5980 Y= 1.1430 Z= -0.0001 Tot= 3.7752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8783 YY= -40.1878 ZZ= -47.8532 XY= -3.5037 XZ= 0.0004 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9052 YY= 5.7853 ZZ= -1.8801 XY= -3.5037 XZ= 0.0004 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.4356 YYY= -1.7521 ZZZ= 0.0002 XYY= 0.5440 XXY= 8.2285 XXZ= -0.0006 XZZ= -7.3613 YZZ= -0.6099 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -897.4852 YYYY= -294.4620 ZZZZ= -47.0280 XXXY= -20.4547 XXXZ= 0.0029 YYYX= 2.4362 YYYZ= 0.0005 ZZZX= 0.0001 ZZZY= 0.0003 XXYY= -180.2611 XXZZ= -152.0535 YYZZ= -66.3288 XXYZ= 0.0005 YYXZ= 0.0000 ZZXY= 1.5616 N-N= 3.205675804458D+02 E-N=-1.444229301869D+03 KE= 3.422924748634D+02 Exact polarizability: 104.239 -0.260 81.334 0.000 0.000 26.006 Approx polarizability: 174.860 7.421 140.262 0.000 0.000 39.507 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001384404 0.000526253 -0.000006021 2 6 0.000281017 -0.000253216 -0.000000494 3 6 -0.000451610 -0.000303711 0.000000325 4 6 0.000299953 0.000057220 -0.000000069 5 6 -0.000076884 0.000380748 0.000000500 6 6 0.000233981 0.000115107 -0.000000459 7 1 0.000094061 -0.000065299 0.000000008 8 1 0.000076869 0.000125671 0.000000068 9 1 -0.000180164 0.000025543 -0.000000072 10 1 -0.000026630 -0.000164327 0.000000064 11 1 0.000098588 0.000094566 -0.000000184 12 6 0.003266927 0.000020979 0.000020677 13 1 -0.000048216 0.000241224 -0.000007081 14 8 -0.002183487 -0.000800758 -0.000007263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003266927 RMS 0.000676165 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.5675804458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 320.5675804458 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) = -345.572736699 A.U. after 10 cycles Convg = 0.4981D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14565 -10.27565 -10.21201 -10.20970 -10.20739 Alpha occ. eigenvalues -- -10.20595 -10.20375 -10.20313 -1.04026 -0.86903 Alpha occ. eigenvalues -- -0.77282 -0.76001 -0.65401 -0.62019 -0.57583 Alpha occ. eigenvalues -- -0.52560 -0.48560 -0.46309 -0.44197 -0.43503 Alpha occ. eigenvalues -- -0.42470 -0.40578 -0.36951 -0.36407 -0.35602 Alpha occ. eigenvalues -- -0.26686 -0.26393 -0.25574 Alpha virt. eigenvalues -- -0.06322 -0.01429 0.03942 0.08594 0.11338 Alpha virt. eigenvalues -- 0.14744 0.15225 0.16002 0.17528 0.18106 Alpha virt. eigenvalues -- 0.25417 0.26174 0.29452 0.31264 0.33140 Alpha virt. eigenvalues -- 0.36473 0.49532 0.49846 0.52620 0.53336 Alpha virt. eigenvalues -- 0.53580 0.55023 0.55515 0.57877 0.58425 Alpha virt. eigenvalues -- 0.59805 0.60458 0.62634 0.62860 0.64864 Alpha virt. eigenvalues -- 0.68973 0.69675 0.75891 0.80209 0.81214 Alpha virt. eigenvalues -- 0.82094 0.82566 0.83981 0.86792 0.88604 Alpha virt. eigenvalues -- 0.92547 0.93085 0.96687 0.98214 0.99569 Alpha virt. eigenvalues -- 1.04862 1.08075 1.11776 1.13928 1.16592 Alpha virt. eigenvalues -- 1.23843 1.24660 1.30610 1.31655 1.41902 Alpha virt. eigenvalues -- 1.42534 1.43999 1.45406 1.47770 1.49315 Alpha virt. eigenvalues -- 1.53691 1.59092 1.71637 1.75518 1.75624 Alpha virt. eigenvalues -- 1.79717 1.84741 1.88271 1.90340 1.95781 Alpha virt. eigenvalues -- 1.97844 2.00567 2.03652 2.05211 2.13287 Alpha virt. eigenvalues -- 2.13525 2.14125 2.19935 2.27540 2.29305 Alpha virt. eigenvalues -- 2.31464 2.34945 2.35517 2.52546 2.57517 Alpha virt. eigenvalues -- 2.58478 2.60105 2.66469 2.71740 2.72304 Alpha virt. eigenvalues -- 2.73167 2.82878 2.91740 2.97317 3.12165 Alpha virt. eigenvalues -- 3.40342 3.90165 4.06820 4.09337 4.10571 Alpha virt. eigenvalues -- 4.21143 4.31250 4.39054 4.68902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007429 0.495209 -0.022036 -0.034265 -0.013958 0.488692 2 C 0.495209 4.992006 0.502936 -0.032056 -0.040011 -0.065445 3 C -0.022036 0.502936 4.888893 0.535227 -0.026889 -0.041332 4 C -0.034265 -0.032056 0.535227 4.852164 0.547139 -0.035191 5 C -0.013958 -0.040011 -0.026889 0.547139 4.867412 0.517985 6 C 0.488692 -0.065445 -0.041332 -0.035191 0.517985 5.016908 7 H -0.043002 0.354959 -0.040439 0.004111 0.000297 0.006415 8 H 0.003305 -0.038856 0.362808 -0.041586 0.004340 0.000837 9 H 0.000622 0.004435 -0.041088 0.360632 -0.042974 0.004803 10 H 0.003385 0.000667 0.004558 -0.042357 0.359575 -0.041145 11 H -0.047330 0.006221 0.000311 0.004538 -0.045258 0.351701 12 C 0.268802 -0.036032 0.007021 0.000133 0.004364 -0.030233 13 H -0.125432 0.008963 -0.000019 -0.000039 -0.000056 0.000181 14 O -0.077960 0.002645 0.000738 -0.000008 -0.000086 0.003431 7 8 9 10 11 12 1 C -0.043002 0.003305 0.000622 0.003385 -0.047330 0.268802 2 C 0.354959 -0.038856 0.004435 0.000667 0.006221 -0.036032 3 C -0.040439 0.362808 -0.041088 0.004558 0.000311 0.007021 4 C 0.004111 -0.041586 0.360632 -0.042357 0.004538 0.000133 5 C 0.000297 0.004340 -0.042974 0.359575 -0.045258 0.004364 6 C 0.006415 0.000837 0.004803 -0.041145 0.351701 -0.030233 7 H 0.544464 -0.004264 -0.000149 0.000016 -0.000138 -0.008804 8 H -0.004264 0.566298 -0.005197 -0.000168 0.000017 -0.000133 9 H -0.000149 -0.005197 0.581200 -0.005468 -0.000172 0.000006 10 H 0.000016 -0.000168 -0.005468 0.594549 -0.005144 -0.000116 11 H -0.000138 0.000017 -0.000172 -0.005144 0.601243 -0.007055 12 C -0.008804 -0.000133 0.000006 -0.000116 -0.007055 4.713332 13 H 0.000628 0.000003 0.000000 0.000010 0.010260 0.342753 14 O 0.013294 0.000003 0.000000 0.000000 0.000078 0.551712 13 14 1 C -0.125432 -0.077960 2 C 0.008963 0.002645 3 C -0.000019 0.000738 4 C -0.000039 -0.000008 5 C -0.000056 -0.000086 6 C 0.000181 0.003431 7 H 0.000628 0.013294 8 H 0.000003 0.000003 9 H 0.000000 0.000000 10 H 0.000010 0.000000 11 H 0.010260 0.000078 12 C 0.342753 0.551712 13 H 0.728513 -0.059014 14 O -0.059014 7.965873 Mulliken atomic charges: 1 1 C 0.096537 2 C -0.155641 3 C -0.130690 4 C -0.118441 5 C -0.131878 6 C -0.177606 7 H 0.172611 8 H 0.152594 9 H 0.143352 10 H 0.131639 11 H 0.130728 12 C 0.194252 13 H 0.093250 14 O -0.400707 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.096537 2 C 0.016971 3 C 0.021904 4 C 0.024911 5 C -0.000239 6 C -0.046878 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.287502 13 H 0.000000 14 O -0.400707 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.293810 2 C 0.015325 3 C -0.054987 4 C 0.042862 5 C -0.063193 6 C 0.037348 7 H 0.069243 8 H 0.029560 9 H 0.024581 10 H 0.014425 11 H 0.023530 12 C 0.931519 13 H -0.092420 14 O -0.683982 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.293810 2 C 0.084568 3 C -0.025427 4 C 0.067443 5 C -0.048768 6 C 0.060878 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.839099 13 H 0.000000 14 O -0.683982 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 935.8716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0991 Y= 0.7530 Z= -0.0001 Tot= 3.1893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0323 YY= -40.2736 ZZ= -47.8670 XY= -3.6266 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9746 YY= 5.7840 ZZ= -1.8094 XY= -3.6266 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8288 YYY= -3.7446 ZZZ= 0.0002 XYY= -0.1282 XXY= 6.9589 XXZ= -0.0006 XZZ= -7.6316 YZZ= -0.8216 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -898.9692 YYYY= -295.0672 ZZZZ= -47.0607 XXXY= -20.8764 XXXZ= 0.0028 YYYX= 1.1879 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0003 XXYY= -181.3117 XXZZ= -152.2418 YYZZ= -66.3760 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= 1.4673 N-N= 3.205675804458D+02 E-N=-1.444185042380D+03 KE= 3.422901640518D+02 Exact polarizability: 103.890 -0.117 81.435 0.000 0.000 26.011 Approx polarizability: 173.773 7.831 140.564 0.000 -0.001 39.517 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100461 0.000307411 -0.000006007 2 6 -0.000199159 -0.000053619 -0.000000476 3 6 0.000213341 -0.000249397 0.000000330 4 6 0.000037945 -0.000018696 -0.000000071 5 6 -0.000353252 -0.000021755 0.000000484 6 6 0.000249494 -0.000181240 -0.000000436 7 1 0.000132265 -0.000041581 0.000000011 8 1 -0.000089890 0.000146861 0.000000062 9 1 -0.000059572 -0.000142971 -0.000000066 10 1 0.000145749 0.000080941 0.000000069 11 1 -0.000139005 0.000141338 -0.000000180 12 6 -0.000044994 -0.001518523 0.000020690 13 1 -0.000062062 0.000453185 -0.000007046 14 8 0.000269601 0.001098045 -0.000007364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518523 RMS 0.000324150 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.5675804458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 320.5675804458 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) = -345.574437673 A.U. after 10 cycles Convg = 0.4630D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 9.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14471 -10.27387 -10.21011 -10.20927 -10.20638 Alpha occ. eigenvalues -- -10.20569 -10.20508 -10.20497 -1.03945 -0.86882 Alpha occ. eigenvalues -- -0.77255 -0.75992 -0.65326 -0.62004 -0.57480 Alpha occ. eigenvalues -- -0.52502 -0.48535 -0.46268 -0.44148 -0.43506 Alpha occ. eigenvalues -- -0.42453 -0.40509 -0.36985 -0.36385 -0.35618 Alpha occ. eigenvalues -- -0.26695 -0.26382 -0.25462 Alpha virt. eigenvalues -- -0.06264 -0.01427 0.04013 0.08716 0.11734 Alpha virt. eigenvalues -- 0.14950 0.15360 0.16022 0.17228 0.18139 Alpha virt. eigenvalues -- 0.25566 0.26219 0.29340 0.31334 0.33118 Alpha virt. eigenvalues -- 0.36627 0.49601 0.49960 0.52599 0.53391 Alpha virt. eigenvalues -- 0.53659 0.55103 0.55583 0.57904 0.58423 Alpha virt. eigenvalues -- 0.59945 0.60257 0.62640 0.62889 0.64856 Alpha virt. eigenvalues -- 0.69019 0.69754 0.75907 0.80669 0.81552 Alpha virt. eigenvalues -- 0.81789 0.82320 0.83913 0.86973 0.88550 Alpha virt. eigenvalues -- 0.92470 0.93216 0.96812 0.98234 0.99512 Alpha virt. eigenvalues -- 1.04845 1.08100 1.11847 1.14036 1.16322 Alpha virt. eigenvalues -- 1.23856 1.24700 1.30694 1.31807 1.41906 Alpha virt. eigenvalues -- 1.42544 1.43974 1.45429 1.47759 1.49299 Alpha virt. eigenvalues -- 1.53773 1.59191 1.71659 1.75557 1.75695 Alpha virt. eigenvalues -- 1.79747 1.84752 1.88260 1.90369 1.95778 Alpha virt. eigenvalues -- 1.97919 2.00643 2.03610 2.05254 2.13295 Alpha virt. eigenvalues -- 2.13555 2.14111 2.19892 2.27560 2.29306 Alpha virt. eigenvalues -- 2.31615 2.35086 2.35570 2.52532 2.57453 Alpha virt. eigenvalues -- 2.58527 2.60163 2.66500 2.71757 2.72315 Alpha virt. eigenvalues -- 2.73165 2.82921 2.91747 2.97307 3.12230 Alpha virt. eigenvalues -- 3.40350 3.90191 4.06877 4.09340 4.10544 Alpha virt. eigenvalues -- 4.21259 4.31256 4.39091 4.68928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004615 0.494203 -0.022374 -0.034190 -0.014332 0.488909 2 C 0.494203 4.998751 0.502767 -0.031672 -0.039796 -0.065583 3 C -0.022374 0.502767 4.897470 0.534864 -0.026788 -0.041450 4 C -0.034190 -0.031672 0.534864 4.853554 0.547854 -0.035649 5 C -0.014332 -0.039796 -0.026788 0.547854 4.860337 0.517589 6 C 0.488909 -0.065583 -0.041450 -0.035649 0.517589 5.009691 7 H -0.043359 0.352214 -0.043551 0.004263 0.000235 0.006734 8 H 0.003508 -0.042083 0.360376 -0.043374 0.004530 0.000801 9 H 0.000615 0.004485 -0.043541 0.360144 -0.041391 0.004831 10 H 0.003192 0.000708 0.004401 -0.041583 0.361572 -0.037883 11 H -0.046191 0.005926 0.000386 0.004341 -0.041918 0.354969 12 C 0.269084 -0.035391 0.006952 0.000160 0.004301 -0.029888 13 H -0.120562 0.008876 -0.000011 -0.000040 -0.000035 0.000390 14 O -0.077688 0.002683 0.000754 -0.000008 -0.000089 0.003400 7 8 9 10 11 12 1 C -0.043359 0.003508 0.000615 0.003192 -0.046191 0.269084 2 C 0.352214 -0.042083 0.004485 0.000708 0.005926 -0.035391 3 C -0.043551 0.360376 -0.043541 0.004401 0.000386 0.006952 4 C 0.004263 -0.043374 0.360144 -0.041583 0.004341 0.000160 5 C 0.000235 0.004530 -0.041391 0.361572 -0.041918 0.004301 6 C 0.006734 0.000801 0.004831 -0.037883 0.354969 -0.029888 7 H 0.566876 -0.004586 -0.000154 0.000016 -0.000136 -0.009325 8 H -0.004586 0.595270 -0.005470 -0.000169 0.000017 -0.000138 9 H -0.000154 -0.005470 0.586524 -0.005315 -0.000169 0.000006 10 H 0.000016 -0.000169 -0.005315 0.570949 -0.004753 -0.000114 11 H -0.000136 0.000017 -0.000169 -0.004753 0.573133 -0.006353 12 C -0.009325 -0.000138 0.000006 -0.000114 -0.006353 4.709541 13 H 0.000635 0.000003 0.000000 0.000009 0.009490 0.349792 14 O 0.014267 0.000003 0.000000 0.000000 0.000079 0.548462 13 14 1 C -0.120562 -0.077688 2 C 0.008876 0.002683 3 C -0.000011 0.000754 4 C -0.000040 -0.000008 5 C -0.000035 -0.000089 6 C 0.000390 0.003400 7 H 0.000635 0.014267 8 H 0.000003 0.000003 9 H 0.000000 0.000000 10 H 0.000009 0.000000 11 H 0.009490 0.000079 12 C 0.349792 0.548462 13 H 0.698235 -0.057778 14 O -0.057778 7.977222 Mulliken atomic charges: 1 1 C 0.094571 2 C -0.156088 3 C -0.130255 4 C -0.118664 5 C -0.132069 6 C -0.176860 7 H 0.155870 8 H 0.131313 9 H 0.139436 10 H 0.148968 11 H 0.151180 12 C 0.192912 13 H 0.110996 14 O -0.411308 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094571 2 C -0.000218 3 C 0.001057 4 C 0.020772 5 C 0.016899 6 C -0.025680 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.303908 13 H 0.000000 14 O -0.411308 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.291842 2 C 0.011861 3 C -0.058089 4 C 0.041477 5 C -0.057863 6 C 0.037894 7 H 0.058170 8 H 0.011917 9 H 0.021290 10 H 0.028663 11 H 0.038327 12 C 0.928284 13 H -0.076462 14 O -0.693626 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.291842 2 C 0.070031 3 C -0.046172 4 C 0.062767 5 C -0.029200 6 C 0.076220 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.851822 13 H 0.000000 14 O -0.693626 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 935.8476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0977 Y= 1.5346 Z= -0.0001 Tot= 3.4570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1120 YY= -40.1699 ZZ= -47.8588 XY= -3.3496 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0651 YY= 5.8770 ZZ= -1.8119 XY= -3.3496 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.0988 YYY= 0.4076 ZZZ= 0.0002 XYY= -0.4661 XXY= 9.4782 XXZ= -0.0006 XZZ= -7.6529 YZZ= -0.3938 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -900.4489 YYYY= -294.5417 ZZZZ= -47.0408 XXXY= -19.5536 XXXZ= 0.0028 YYYX= 3.3314 YYYZ= 0.0005 ZZZX= 0.0000 ZZZY= 0.0003 XXYY= -180.6512 XXZZ= -152.2338 YYZZ= -66.3319 XXYZ= 0.0005 YYXZ= 0.0000 ZZXY= 1.6750 N-N= 3.205675804458D+02 E-N=-1.444208724488D+03 KE= 3.422915437651D+02 Exact polarizability: 103.660 -0.166 81.290 0.000 0.000 26.008 Approx polarizability: 173.169 7.574 140.218 0.000 -0.001 39.510 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206427 -0.000271635 -0.000006012 2 6 0.000341052 0.000009014 -0.000000472 3 6 -0.000430069 0.000183849 0.000000314 4 6 -0.000020951 0.000191127 -0.000000071 5 6 0.000430619 -0.000065909 0.000000504 6 6 -0.000342750 0.000114568 -0.000000437 7 1 -0.000147834 0.000051582 0.000000012 8 1 0.000125292 -0.000169788 0.000000068 9 1 0.000047257 0.000086682 -0.000000064 10 1 -0.000151059 -0.000056999 0.000000057 11 1 0.000161785 -0.000098946 -0.000000180 12 6 -0.000035969 0.001728915 0.000020747 13 1 0.000090332 -0.000538058 -0.000007163 14 8 -0.000274132 -0.001164402 -0.000007303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728915 RMS 0.000367403 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.5675804458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 320.5675804458 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) = -345.573488427 A.U. after 8 cycles Convg = 0.9624D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14517 -10.27475 -10.21063 -10.20989 -10.20618 Alpha occ. eigenvalues -- -10.20563 -10.20496 -10.20437 -1.03985 -0.86890 Alpha occ. eigenvalues -- -0.77267 -0.75995 -0.65362 -0.62010 -0.57530 Alpha occ. eigenvalues -- -0.52528 -0.48546 -0.46286 -0.44170 -0.43505 Alpha occ. eigenvalues -- -0.42462 -0.40542 -0.36970 -0.36394 -0.35614 Alpha occ. eigenvalues -- -0.26690 -0.26386 -0.25518 Alpha virt. eigenvalues -- -0.06292 -0.01426 0.03978 0.08706 0.11528 Alpha virt. eigenvalues -- 0.14876 0.15273 0.16011 0.17512 0.17954 Alpha virt. eigenvalues -- 0.25486 0.26201 0.29396 0.31298 0.33126 Alpha virt. eigenvalues -- 0.36550 0.49562 0.49909 0.52611 0.53365 Alpha virt. eigenvalues -- 0.53616 0.55069 0.55553 0.57907 0.58414 Alpha virt. eigenvalues -- 0.59872 0.60350 0.62635 0.62878 0.64865 Alpha virt. eigenvalues -- 0.68992 0.69716 0.75896 0.80462 0.81376 Alpha virt. eigenvalues -- 0.81974 0.82438 0.83929 0.86876 0.88565 Alpha virt. eigenvalues -- 0.92516 0.93152 0.96745 0.98219 0.99542 Alpha virt. eigenvalues -- 1.04855 1.08088 1.11812 1.13983 1.16456 Alpha virt. eigenvalues -- 1.23851 1.24682 1.30653 1.31730 1.41906 Alpha virt. eigenvalues -- 1.42539 1.43986 1.45420 1.47765 1.49306 Alpha virt. eigenvalues -- 1.53733 1.59142 1.71649 1.75538 1.75660 Alpha virt. eigenvalues -- 1.79733 1.84748 1.88266 1.90356 1.95779 Alpha virt. eigenvalues -- 1.97882 2.00605 2.03631 2.05233 2.13293 Alpha virt. eigenvalues -- 2.13541 2.14119 2.19914 2.27551 2.29306 Alpha virt. eigenvalues -- 2.31541 2.35016 2.35544 2.52540 2.57486 Alpha virt. eigenvalues -- 2.58503 2.60135 2.66485 2.71749 2.72311 Alpha virt. eigenvalues -- 2.73167 2.82900 2.91744 2.97313 3.12198 Alpha virt. eigenvalues -- 3.40347 3.90179 4.06854 4.09338 4.10556 Alpha virt. eigenvalues -- 4.21202 4.31254 4.39073 4.68916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006014 0.494757 -0.022203 -0.034233 -0.014145 0.488811 2 C 0.494757 4.995261 0.502850 -0.031865 -0.039900 -0.065518 3 C -0.022203 0.502850 4.893077 0.535072 -0.026839 -0.041385 4 C -0.034233 -0.031865 0.535072 4.852797 0.547541 -0.035420 5 C -0.014145 -0.039900 -0.026839 0.547541 4.863788 0.517779 6 C 0.488811 -0.065518 -0.041385 -0.035420 0.517779 5.013222 7 H -0.043186 0.353665 -0.041973 0.004186 0.000267 0.006572 8 H 0.003405 -0.040444 0.361700 -0.042474 0.004434 0.000820 9 H 0.000618 0.004460 -0.042311 0.360392 -0.042189 0.004817 10 H 0.003287 0.000688 0.004479 -0.041974 0.360645 -0.039490 11 H -0.046764 0.006070 0.000350 0.004438 -0.043560 0.353445 12 C 0.268884 -0.035705 0.006986 0.000146 0.004332 -0.030068 13 H -0.122987 0.008920 -0.000015 -0.000040 -0.000045 0.000292 14 O -0.077812 0.002667 0.000746 -0.000008 -0.000087 0.003416 7 8 9 10 11 12 1 C -0.043186 0.003405 0.000618 0.003287 -0.046764 0.268884 2 C 0.353665 -0.040444 0.004460 0.000688 0.006070 -0.035705 3 C -0.041973 0.361700 -0.042311 0.004479 0.000350 0.006986 4 C 0.004186 -0.042474 0.360392 -0.041974 0.004438 0.000146 5 C 0.000267 0.004434 -0.042189 0.360645 -0.043560 0.004332 6 C 0.006572 0.000820 0.004817 -0.039490 0.353445 -0.030068 7 H 0.555526 -0.004422 -0.000152 0.000016 -0.000137 -0.009058 8 H -0.004422 0.580570 -0.005331 -0.000169 0.000017 -0.000136 9 H -0.000152 -0.005331 0.583860 -0.005391 -0.000171 0.000006 10 H 0.000016 -0.000169 -0.005391 0.582611 -0.004944 -0.000115 11 H -0.000137 0.000017 -0.000171 -0.004944 0.586985 -0.006694 12 C -0.009058 -0.000136 0.000006 -0.000115 -0.006694 4.711433 13 H 0.000631 0.000003 0.000000 0.000009 0.009866 0.346408 14 O 0.013774 0.000003 0.000000 0.000000 0.000079 0.550042 13 14 1 C -0.122987 -0.077812 2 C 0.008920 0.002667 3 C -0.000015 0.000746 4 C -0.000040 -0.000008 5 C -0.000045 -0.000087 6 C 0.000292 0.003416 7 H 0.000631 0.013774 8 H 0.000003 0.000003 9 H 0.000000 0.000000 10 H 0.000009 0.000000 11 H 0.009866 0.000079 12 C 0.346408 0.550042 13 H 0.713185 -0.058396 14 O -0.058396 7.971598 Mulliken atomic charges: 1 1 C 0.095553 2 C -0.155905 3 C -0.130535 4 C -0.118558 5 C -0.132020 6 C -0.177294 7 H 0.164289 8 H 0.142024 9 H 0.141391 10 H 0.140347 11 H 0.141021 12 C 0.193539 13 H 0.102169 14 O -0.406021 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095553 2 C 0.008384 3 C 0.011489 4 C 0.022833 5 C 0.008327 6 C -0.036273 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.295708 13 H 0.000000 14 O -0.406021 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.292821 2 C 0.013580 3 C -0.056616 4 C 0.042206 5 C -0.060593 6 C 0.037601 7 H 0.063728 8 H 0.020791 9 H 0.022931 10 H 0.021575 11 H 0.030962 12 C 0.929874 13 H -0.084396 14 O -0.688821 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.292821 2 C 0.077308 3 C -0.035825 4 C 0.065137 5 C -0.039018 6 C 0.068563 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.845478 13 H 0.000000 14 O -0.688821 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 935.8569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0985 Y= 1.1440 Z= -0.1250 Tot= 3.3053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0717 YY= -40.2186 ZZ= -47.8629 XY= -3.4887 XZ= -0.0179 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0207 YY= 5.8325 ZZ= -1.8119 XY= -3.4887 XZ= -0.0179 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9660 YYY= -1.6674 ZZZ= -0.1463 XYY= -0.2963 XXY= 8.2198 XXZ= -0.4069 XZZ= -7.6422 YZZ= -0.6077 YYZ= -0.1769 XYZ= 0.0085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -899.7054 YYYY= -294.7687 ZZZZ= -47.0509 XXXY= -20.2180 XXXZ= 0.0311 YYYX= 2.2537 YYYZ= -0.0016 ZZZX= -0.0311 ZZZY= -0.0045 XXYY= -180.9688 XXZZ= -152.2376 YYZZ= -66.3523 XXYZ= -0.0042 YYXZ= -0.0936 ZZXY= 1.5709 N-N= 3.205675804458D+02 E-N=-1.444197209867D+03 KE= 3.422908435554D+02 Exact polarizability: 103.774 -0.141 81.357 0.004 0.002 26.010 Approx polarizability: 173.470 7.702 140.380 0.017 0.011 39.514 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052987 0.000017111 -0.000030117 2 6 0.000074507 -0.000021609 0.000144441 3 6 -0.000110674 -0.000034639 0.000211985 4 6 0.000005608 0.000087148 0.000152008 5 6 0.000036506 -0.000042356 0.000219117 6 6 -0.000044002 -0.000034398 0.000191081 7 1 -0.000002946 0.000014130 -0.000212956 8 1 0.000013473 0.000005186 -0.000216207 9 1 -0.000006309 -0.000027086 -0.000210071 10 1 -0.000007556 0.000001628 -0.000218957 11 1 0.000014873 0.000006528 -0.000209935 12 6 -0.000038561 0.000114705 -0.000362528 13 1 0.000016566 -0.000055990 -0.000085771 14 8 -0.000004473 -0.000030357 0.000627909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627909 RMS 0.000153730 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.5675804458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 320.5675804458 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) = -345.573488292 A.U. after 8 cycles Convg = 0.9816D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 70.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14517 -10.27475 -10.21063 -10.20989 -10.20618 Alpha occ. eigenvalues -- -10.20563 -10.20496 -10.20437 -1.03985 -0.86890 Alpha occ. eigenvalues -- -0.77267 -0.75995 -0.65362 -0.62010 -0.57530 Alpha occ. eigenvalues -- -0.52528 -0.48546 -0.46286 -0.44170 -0.43505 Alpha occ. eigenvalues -- -0.42462 -0.40542 -0.36970 -0.36394 -0.35614 Alpha occ. eigenvalues -- -0.26690 -0.26386 -0.25518 Alpha virt. eigenvalues -- -0.06292 -0.01426 0.03978 0.08706 0.11528 Alpha virt. eigenvalues -- 0.14876 0.15273 0.16011 0.17512 0.17954 Alpha virt. eigenvalues -- 0.25486 0.26201 0.29396 0.31298 0.33126 Alpha virt. eigenvalues -- 0.36550 0.49562 0.49909 0.52611 0.53365 Alpha virt. eigenvalues -- 0.53616 0.55069 0.55553 0.57907 0.58414 Alpha virt. eigenvalues -- 0.59872 0.60350 0.62635 0.62878 0.64865 Alpha virt. eigenvalues -- 0.68992 0.69716 0.75896 0.80462 0.81376 Alpha virt. eigenvalues -- 0.81974 0.82438 0.83929 0.86876 0.88565 Alpha virt. eigenvalues -- 0.92516 0.93152 0.96745 0.98219 0.99542 Alpha virt. eigenvalues -- 1.04855 1.08088 1.11812 1.13983 1.16456 Alpha virt. eigenvalues -- 1.23851 1.24682 1.30653 1.31730 1.41906 Alpha virt. eigenvalues -- 1.42539 1.43986 1.45420 1.47765 1.49306 Alpha virt. eigenvalues -- 1.53733 1.59142 1.71649 1.75538 1.75661 Alpha virt. eigenvalues -- 1.79733 1.84748 1.88266 1.90356 1.95779 Alpha virt. eigenvalues -- 1.97882 2.00605 2.03631 2.05233 2.13293 Alpha virt. eigenvalues -- 2.13541 2.14119 2.19914 2.27551 2.29306 Alpha virt. eigenvalues -- 2.31541 2.35016 2.35544 2.52540 2.57486 Alpha virt. eigenvalues -- 2.58503 2.60135 2.66485 2.71749 2.72311 Alpha virt. eigenvalues -- 2.73167 2.82900 2.91744 2.97313 3.12198 Alpha virt. eigenvalues -- 3.40347 3.90179 4.06854 4.09338 4.10556 Alpha virt. eigenvalues -- 4.21202 4.31254 4.39073 4.68916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006014 0.494758 -0.022203 -0.034233 -0.014145 0.488811 2 C 0.494758 4.995261 0.502850 -0.031865 -0.039900 -0.065518 3 C -0.022203 0.502850 4.893077 0.535071 -0.026839 -0.041385 4 C -0.034233 -0.031865 0.535071 4.852796 0.547541 -0.035420 5 C -0.014145 -0.039900 -0.026839 0.547541 4.863788 0.517779 6 C 0.488811 -0.065518 -0.041385 -0.035420 0.517779 5.013222 7 H -0.043186 0.353665 -0.041973 0.004186 0.000267 0.006572 8 H 0.003405 -0.040444 0.361700 -0.042474 0.004434 0.000820 9 H 0.000618 0.004460 -0.042311 0.360392 -0.042189 0.004817 10 H 0.003287 0.000688 0.004479 -0.041974 0.360645 -0.039490 11 H -0.046764 0.006070 0.000350 0.004438 -0.043560 0.353445 12 C 0.268884 -0.035705 0.006986 0.000146 0.004332 -0.030067 13 H -0.122987 0.008919 -0.000015 -0.000040 -0.000045 0.000292 14 O -0.077813 0.002667 0.000746 -0.000008 -0.000087 0.003416 7 8 9 10 11 12 1 C -0.043186 0.003405 0.000618 0.003287 -0.046764 0.268884 2 C 0.353665 -0.040444 0.004460 0.000688 0.006070 -0.035705 3 C -0.041973 0.361700 -0.042311 0.004479 0.000350 0.006986 4 C 0.004186 -0.042474 0.360392 -0.041974 0.004438 0.000146 5 C 0.000267 0.004434 -0.042189 0.360645 -0.043560 0.004332 6 C 0.006572 0.000820 0.004817 -0.039490 0.353445 -0.030067 7 H 0.555527 -0.004422 -0.000152 0.000016 -0.000137 -0.009058 8 H -0.004422 0.580570 -0.005331 -0.000169 0.000017 -0.000136 9 H -0.000152 -0.005331 0.583860 -0.005391 -0.000171 0.000006 10 H 0.000016 -0.000169 -0.005391 0.582610 -0.004944 -0.000115 11 H -0.000137 0.000017 -0.000171 -0.004944 0.586985 -0.006694 12 C -0.009058 -0.000136 0.000006 -0.000115 -0.006694 4.711438 13 H 0.000631 0.000003 0.000000 0.000009 0.009866 0.346408 14 O 0.013774 0.000003 0.000000 0.000000 0.000079 0.550042 13 14 1 C -0.122987 -0.077813 2 C 0.008919 0.002667 3 C -0.000015 0.000746 4 C -0.000040 -0.000008 5 C -0.000045 -0.000087 6 C 0.000292 0.003416 7 H 0.000631 0.013774 8 H 0.000003 0.000003 9 H 0.000000 0.000000 10 H 0.000009 0.000000 11 H 0.009866 0.000079 12 C 0.346408 0.550042 13 H 0.713182 -0.058396 14 O -0.058396 7.971597 Mulliken atomic charges: 1 1 C 0.095554 2 C -0.155906 3 C -0.130535 4 C -0.118558 5 C -0.132020 6 C -0.177294 7 H 0.164289 8 H 0.142024 9 H 0.141391 10 H 0.140347 11 H 0.141021 12 C 0.193535 13 H 0.102171 14 O -0.406020 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095554 2 C 0.008384 3 C 0.011489 4 C 0.022833 5 C 0.008327 6 C -0.036273 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.295706 13 H 0.000000 14 O -0.406020 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.292821 2 C 0.013580 3 C -0.056616 4 C 0.042206 5 C -0.060593 6 C 0.037601 7 H 0.063728 8 H 0.020791 9 H 0.022931 10 H 0.021575 11 H 0.030961 12 C 0.929871 13 H -0.084395 14 O -0.688820 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.292821 2 C 0.077308 3 C -0.035825 4 C 0.065137 5 C -0.039018 6 C 0.068562 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.845476 13 H 0.000000 14 O -0.688820 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 935.8569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0985 Y= 1.1440 Z= 0.1248 Tot= 3.3053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0717 YY= -40.2186 ZZ= -47.8629 XY= -3.4887 XZ= 0.0186 YZ= 0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0206 YY= 5.8325 ZZ= -1.8119 XY= -3.4887 XZ= 0.0186 YZ= 0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9660 YYY= -1.6673 ZZZ= 0.1468 XYY= -0.2964 XXY= 8.2198 XXZ= 0.4058 XZZ= -7.6422 YZZ= -0.6077 YYZ= 0.1771 XYZ= -0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -899.7051 YYYY= -294.7687 ZZZZ= -47.0509 XXXY= -20.2180 XXXZ= -0.0254 YYYX= 2.2536 YYYZ= 0.0026 ZZZX= 0.0312 ZZZY= 0.0051 XXYY= -180.9688 XXZZ= -152.2375 YYZZ= -66.3523 XXYZ= 0.0052 YYXZ= 0.0937 ZZXY= 1.5709 N-N= 3.205675804458D+02 E-N=-1.444197211631D+03 KE= 3.422908438782D+02 Exact polarizability: 103.774 -0.141 81.357 -0.004 -0.002 26.010 Approx polarizability: 173.470 7.702 140.380 -0.018 -0.012 39.514 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052999 0.000017088 0.000018097 2 6 0.000074524 -0.000021605 -0.000145389 3 6 -0.000110674 -0.000034649 -0.000211341 4 6 0.000005622 0.000087152 -0.000152150 5 6 0.000036507 -0.000042349 -0.000218129 6 6 -0.000043987 -0.000034400 -0.000191954 7 1 -0.000002952 0.000014126 0.000212980 8 1 0.000013472 0.000005187 0.000216337 9 1 -0.000006318 -0.000027086 0.000209941 10 1 -0.000007560 0.000001624 0.000219084 11 1 0.000014870 0.000006530 0.000209575 12 6 -0.000038546 0.000114792 0.000403961 13 1 0.000016554 -0.000056001 0.000071563 14 8 -0.000004512 -0.000030408 -0.000642574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642574 RMS 0.000157363 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.3474247914D-03 Isotropic polarizability= 70.38 Bohr**3. 1 2 3 1 0.103784D+03 2 -0.142334D+00 0.813589D+02 3 -0.771659D-04 0.241370D-04 0.260095D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.3665669070D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 3.2088076857D-03 Max difference in off-diagonal hyperpolarizabilities= 3.8421240989D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.230030D+03 K= 2 block: 1 2 1 0.607552D+02 2 0.132229D+02 0.381202D+02 K= 3 block: 1 2 3 1 -0.392978D-02 2 -0.135250D-02 0.186162D-02 3 0.212318D+01 0.980128D+00 -0.192315D-02 Full mass-weighted force constant matrix: Low frequencies --- -5.8047 -3.1343 -0.0008 -0.0007 0.0010 8.1218 Low frequencies --- 124.8625 221.1525 241.0517 Diagonal vibrational polarizability: 8.9018763 2.9760590 13.5821658 Diagonal vibrational hyperpolarizability: 100.4035027 1.5783340 -0.0048187 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 -- 124.8613 221.1525 241.0503 Red. masses -- 5.1789 5.6741 2.4194 Frc consts -- 0.0476 0.1635 0.0828 IR Inten -- 4.1838 7.5893 6.3776 Raman Activ -- 2.4110 0.5834 1.2276 Depolar (P) -- 0.7500 0.5622 0.7500 Depolar (U) -- 0.8571 0.7198 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 0.00 -0.23 0.00 0.00 0.00 0.10 2 6 0.00 0.00 0.24 0.15 -0.19 0.00 0.00 0.00 0.13 3 6 0.00 0.00 0.05 0.20 0.00 0.00 0.00 0.00 -0.04 4 6 0.00 0.00 -0.19 0.08 0.11 0.00 0.00 0.00 -0.14 5 6 0.00 0.00 -0.15 -0.08 0.05 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.10 -0.10 -0.15 0.00 0.00 0.00 0.13 7 1 0.00 0.00 0.34 0.28 -0.30 0.00 0.00 0.00 0.16 8 1 0.00 0.00 0.04 0.33 0.05 0.00 0.00 0.00 -0.14 9 1 0.00 0.00 -0.40 0.10 0.23 0.00 0.00 0.00 -0.33 10 1 0.00 0.00 -0.32 -0.19 0.14 0.00 0.00 0.00 0.05 11 1 0.00 0.00 0.12 -0.23 -0.20 0.00 0.00 0.00 0.15 12 6 0.00 0.00 0.16 0.03 0.01 0.00 0.00 0.00 -0.23 13 1 0.00 0.00 0.52 0.35 0.10 0.00 0.00 0.00 -0.83 14 8 0.00 0.00 -0.35 -0.25 0.30 0.00 0.00 0.00 0.06 4 5 6 A A A Frequencies -- 420.0147 443.3096 467.3732 Red. masses -- 2.9735 7.0035 3.0163 Frc consts -- 0.3091 0.8109 0.3882 IR Inten -- 0.1386 0.1748 3.5721 Raman Activ -- 0.0259 5.7406 0.4520 Depolar (P) -- 0.7500 0.3479 0.7500 Depolar (U) -- 0.8571 0.5162 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.10 0.13 0.00 0.00 0.00 0.30 2 6 0.00 0.00 0.20 0.10 0.19 0.00 0.00 0.00 -0.08 3 6 0.00 0.00 -0.22 0.11 0.08 0.00 0.00 0.00 -0.11 4 6 0.00 0.00 0.04 0.27 -0.08 0.00 0.00 0.00 0.21 5 6 0.00 0.00 0.18 0.20 -0.10 0.00 0.00 0.00 -0.16 6 6 0.00 0.00 -0.23 0.16 0.00 0.00 0.00 0.00 -0.02 7 1 0.00 0.00 0.42 0.18 0.12 0.00 0.00 0.00 -0.37 8 1 0.00 0.00 -0.47 -0.07 0.01 0.00 0.00 0.00 -0.35 9 1 0.00 0.00 0.09 0.26 -0.14 0.00 0.00 0.00 0.39 10 1 0.00 0.00 0.38 0.17 -0.07 0.00 0.00 0.00 -0.43 11 1 0.00 0.00 -0.52 0.39 0.09 0.00 0.00 0.00 -0.22 12 6 0.00 0.00 0.04 -0.32 -0.09 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.07 -0.39 -0.11 0.00 0.00 0.00 -0.41 14 8 0.00 0.00 -0.03 -0.36 -0.09 0.00 0.00 0.00 -0.01 7 8 9 A A A Frequencies -- 630.3071 662.4063 704.1325 Red. masses -- 6.4262 6.4889 2.2673 Frc consts -- 1.5042 1.6775 0.6623 IR Inten -- 0.3654 23.4605 17.5258 Raman Activ -- 5.5463 2.6936 0.1945 Depolar (P) -- 0.7492 0.3817 0.7500 Depolar (U) -- 0.8566 0.5525 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.00 0.25 0.00 0.00 0.00 0.00 0.14 2 6 0.27 0.16 0.00 -0.02 -0.07 0.00 0.00 0.00 -0.12 3 6 0.21 -0.29 0.00 -0.08 -0.13 0.00 0.00 0.00 0.17 4 6 -0.04 -0.14 0.00 -0.25 0.02 0.00 0.00 0.00 -0.10 5 6 -0.29 -0.18 0.00 0.13 0.20 0.00 0.00 0.00 0.17 6 6 -0.19 0.27 0.00 0.14 0.26 0.00 0.00 0.00 -0.12 7 1 0.13 0.28 0.00 -0.25 0.13 0.00 0.00 0.00 -0.50 8 1 0.05 -0.35 0.00 0.09 -0.06 0.00 0.00 0.00 -0.08 9 1 0.03 0.27 0.00 -0.26 -0.08 0.00 0.00 0.00 -0.58 10 1 -0.14 -0.31 0.00 0.40 -0.01 0.00 0.00 0.00 -0.09 11 1 -0.05 0.32 0.00 -0.01 0.20 0.00 0.00 0.00 -0.53 12 6 0.02 -0.01 0.00 0.13 -0.31 0.00 0.00 0.00 0.02 13 1 0.02 0.00 0.00 0.30 -0.26 0.00 0.00 0.00 -0.06 14 8 -0.01 0.03 0.00 -0.25 0.02 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 765.0967 842.6933 868.7806 Red. masses -- 1.4499 4.6630 1.2477 Frc consts -- 0.5001 1.9510 0.5549 IR Inten -- 42.0690 30.5587 0.0304 Raman Activ -- 1.8173 10.4879 5.4905 Depolar (P) -- 0.7500 0.1503 0.7500 Depolar (U) -- 0.8571 0.2614 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.02 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.08 -0.04 0.22 0.00 0.00 0.00 -0.07 3 6 0.00 0.00 0.00 -0.12 0.24 0.00 0.00 0.00 -0.08 4 6 0.00 0.00 0.10 0.13 -0.05 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.01 -0.12 -0.16 0.00 0.00 0.00 0.07 6 6 0.00 0.00 0.09 -0.07 -0.06 0.00 0.00 0.00 0.08 7 1 0.00 0.00 -0.16 -0.04 0.23 0.00 0.00 0.00 0.44 8 1 0.00 0.00 -0.54 -0.43 0.13 0.00 0.00 0.00 0.54 9 1 0.00 0.00 -0.46 0.11 -0.11 0.00 0.00 0.00 0.07 10 1 0.00 0.00 -0.58 -0.27 -0.04 0.00 0.00 0.00 -0.47 11 1 0.00 0.00 -0.23 -0.01 -0.05 0.00 0.00 0.00 -0.52 12 6 0.00 0.00 -0.03 0.27 -0.26 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.21 0.53 -0.19 0.00 0.00 0.00 0.01 14 8 0.00 0.00 0.01 -0.05 0.06 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 940.6745 983.7614 1008.1001 Red. masses -- 1.3213 1.3521 1.2963 Frc consts -- 0.6888 0.7709 0.7762 IR Inten -- 1.6642 0.1263 0.0265 Raman Activ -- 0.9938 0.0107 0.1394 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 2 6 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.09 4 6 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 0.09 5 6 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.06 6 6 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 0.01 7 1 0.00 0.00 -0.44 0.00 0.00 0.56 0.00 0.00 -0.37 8 1 0.00 0.00 -0.10 0.00 0.00 -0.34 0.00 0.00 0.57 9 1 0.00 0.00 0.56 0.00 0.00 -0.27 0.00 0.00 -0.54 10 1 0.00 0.00 0.23 0.00 0.00 0.54 0.00 0.00 0.39 11 1 0.00 0.00 -0.59 0.00 0.00 -0.41 0.00 0.00 -0.14 12 6 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.05 13 1 0.00 0.00 0.23 0.00 0.00 -0.05 0.00 0.00 0.22 14 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1018.4242 1037.2246 1051.1118 Red. masses -- 6.2719 1.7700 2.1518 Frc consts -- 3.8327 1.1219 1.4007 IR Inten -- 0.5208 0.1643 1.2570 Raman Activ -- 24.1120 7.3867 9.7339 Depolar (P) -- 0.1012 0.7500 0.1109 Depolar (U) -- 0.1839 0.8571 0.1996 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.11 0.02 0.00 0.00 2 6 -0.24 -0.32 0.00 0.00 0.00 -0.05 0.04 -0.08 0.00 3 6 -0.02 0.05 0.00 0.00 0.00 0.02 0.01 0.19 0.00 4 6 0.38 -0.06 0.00 0.00 0.00 -0.01 -0.14 0.02 0.00 5 6 -0.03 -0.04 0.00 0.00 0.00 0.01 -0.05 -0.17 0.00 6 6 -0.13 0.38 0.00 0.00 0.00 -0.04 0.06 0.06 0.00 7 1 -0.23 -0.35 0.00 0.00 0.00 0.28 0.34 -0.34 0.00 8 1 0.02 0.04 0.00 0.00 0.00 -0.14 0.35 0.33 0.00 9 1 0.40 -0.05 0.00 0.00 0.00 0.05 -0.16 0.00 0.00 10 1 0.00 -0.04 0.00 0.00 0.00 -0.08 0.24 -0.43 0.00 11 1 -0.07 0.41 0.00 0.00 0.00 0.23 0.38 0.18 0.00 12 6 0.01 0.00 0.00 0.00 0.00 -0.22 -0.01 0.01 0.00 13 1 -0.03 -0.01 0.00 0.00 0.00 0.88 -0.03 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1110.3474 1194.1502 1199.4234 Red. masses -- 1.5408 1.1193 1.2031 Frc consts -- 1.1192 0.9404 1.0197 IR Inten -- 3.8853 3.5296 22.9572 Raman Activ -- 0.6823 9.4873 7.9253 Depolar (P) -- 0.2927 0.6769 0.1601 Depolar (U) -- 0.4529 0.8073 0.2760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.00 -0.02 0.00 0.00 -0.08 0.01 0.00 2 6 0.10 0.02 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 3 6 -0.04 0.04 0.00 -0.05 -0.03 0.00 -0.01 -0.04 0.00 4 6 -0.01 -0.08 0.00 0.01 0.07 0.00 -0.01 -0.02 0.00 5 6 0.08 0.06 0.00 0.02 -0.02 0.00 -0.03 0.06 0.00 6 6 -0.10 0.06 0.00 0.01 0.00 0.00 0.05 0.02 0.00 7 1 0.47 -0.29 0.00 0.22 -0.20 0.00 0.34 -0.30 0.00 8 1 -0.29 -0.04 0.00 -0.52 -0.21 0.00 -0.19 -0.11 0.00 9 1 -0.08 -0.51 0.00 0.11 0.67 0.00 -0.03 -0.17 0.00 10 1 0.28 -0.09 0.00 0.26 -0.22 0.00 -0.41 0.37 0.00 11 1 -0.45 -0.06 0.00 0.02 0.00 0.00 0.58 0.22 0.00 12 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 13 1 0.03 0.02 0.00 0.03 0.00 0.00 0.11 0.00 0.00 14 8 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1234.8693 1347.6857 1370.3233 Red. masses -- 2.6915 1.6255 3.9253 Frc consts -- 2.4182 1.7395 4.3428 IR Inten -- 55.3083 17.2006 4.6511 Raman Activ -- 21.5049 1.4264 1.1101 Depolar (P) -- 0.2868 0.4847 0.7394 Depolar (U) -- 0.4458 0.6529 0.8502 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.02 0.00 0.00 0.19 0.00 0.01 0.14 0.00 2 6 0.07 -0.05 0.00 -0.03 -0.01 0.00 0.21 -0.14 0.00 3 6 -0.09 0.07 0.00 -0.06 -0.06 0.00 -0.17 -0.05 0.00 4 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.03 0.24 0.00 5 6 -0.10 -0.04 0.00 0.05 -0.06 0.00 0.14 -0.11 0.00 6 6 0.06 -0.01 0.00 0.00 -0.03 0.00 -0.23 -0.07 0.00 7 1 0.12 -0.07 0.00 0.39 -0.37 0.00 -0.34 0.34 0.00 8 1 -0.54 -0.09 0.00 0.45 0.13 0.00 -0.08 -0.02 0.00 9 1 -0.01 -0.06 0.00 0.03 0.18 0.00 -0.09 -0.45 0.00 10 1 -0.49 0.28 0.00 -0.28 0.21 0.00 0.03 -0.02 0.00 11 1 -0.18 -0.11 0.00 -0.45 -0.20 0.00 0.48 0.20 0.00 12 6 -0.10 0.08 0.00 0.05 -0.05 0.00 0.02 -0.02 0.00 13 1 -0.40 0.00 0.00 -0.18 -0.11 0.00 -0.10 -0.05 0.00 14 8 -0.03 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1442.0889 1502.5699 1539.3981 Red. masses -- 1.2847 2.1175 2.2180 Frc consts -- 1.5741 2.8168 3.0969 IR Inten -- 8.6712 11.6759 0.7327 Raman Activ -- 3.9476 1.3226 0.9267 Depolar (P) -- 0.6779 0.2334 0.2849 Depolar (U) -- 0.8081 0.3785 0.4435 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.03 0.16 0.00 0.14 -0.04 0.00 2 6 0.03 0.00 0.00 -0.09 -0.04 0.00 -0.05 0.12 0.00 3 6 -0.06 0.00 0.00 0.11 -0.04 0.00 -0.14 -0.09 0.00 4 6 0.00 -0.01 0.00 0.03 0.13 0.00 0.10 -0.01 0.00 5 6 0.04 -0.04 0.00 -0.14 0.02 0.00 -0.08 0.12 0.00 6 6 -0.01 0.02 0.00 0.07 -0.07 0.00 -0.09 -0.08 0.00 7 1 0.02 0.02 0.00 0.08 -0.20 0.00 0.36 -0.22 0.00 8 1 0.14 0.07 0.00 -0.27 -0.20 0.00 0.49 0.14 0.00 9 1 0.03 0.15 0.00 -0.09 -0.60 0.00 0.12 -0.01 0.00 10 1 -0.16 0.13 0.00 0.25 -0.33 0.00 0.39 -0.26 0.00 11 1 -0.10 0.00 0.00 -0.13 -0.16 0.00 0.45 0.12 0.00 12 6 -0.07 0.06 0.00 0.01 0.01 0.00 -0.03 0.01 0.00 13 1 0.88 0.34 0.00 0.37 0.12 0.00 -0.03 0.01 0.00 14 8 -0.02 -0.07 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1641.9602 1659.5318 1800.9332 Red. masses -- 5.5347 5.4237 9.7708 Frc consts -- 8.7917 8.8007 18.6713 IR Inten -- 11.9972 27.8660 229.7933 Raman Activ -- 10.8331 81.5259 78.1912 Depolar (P) -- 0.5462 0.5264 0.3422 Depolar (U) -- 0.7065 0.6898 0.5099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.30 0.00 0.21 0.02 0.00 -0.03 -0.10 0.00 2 6 -0.11 0.21 0.00 -0.26 0.10 0.00 -0.02 0.06 0.00 3 6 -0.04 -0.18 0.00 0.29 0.04 0.00 0.01 -0.02 0.00 4 6 0.03 0.35 0.00 -0.14 -0.02 0.00 -0.01 0.02 0.00 5 6 0.06 -0.23 0.00 0.24 -0.08 0.00 0.04 -0.03 0.00 6 6 0.11 0.17 0.00 -0.31 -0.06 0.00 -0.04 0.02 0.00 7 1 0.28 -0.12 0.00 0.20 -0.32 0.00 0.08 -0.01 0.00 8 1 0.15 -0.13 0.00 -0.31 -0.19 0.00 0.05 -0.01 0.00 9 1 -0.12 -0.50 0.00 -0.14 0.08 0.00 -0.01 -0.02 0.00 10 1 -0.29 0.04 0.00 -0.15 0.26 0.00 -0.03 0.03 0.00 11 1 -0.29 0.03 0.00 0.40 0.21 0.00 0.02 0.04 0.00 12 6 -0.06 -0.02 0.00 -0.04 -0.01 0.00 0.52 0.46 0.00 13 1 -0.15 -0.05 0.00 0.08 0.04 0.00 -0.50 0.11 0.00 14 8 0.05 0.04 0.00 0.00 0.00 0.00 -0.33 -0.32 0.00 31 32 33 A A A Frequencies -- 2906.2543 3179.2804 3189.6607 Red. masses -- 1.0837 1.0872 1.0873 Frc consts -- 5.3932 6.4747 6.5179 IR Inten -- 136.5114 5.4251 1.8260 Raman Activ -- 119.7800 43.4049 88.5507 Depolar (P) -- 0.3019 0.4628 0.6941 Depolar (U) -- 0.4638 0.6328 0.8194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.01 0.00 5 6 0.00 0.00 0.00 0.02 0.03 0.00 0.02 0.01 0.00 6 6 0.00 0.00 0.00 0.03 -0.07 0.00 -0.01 0.03 0.00 7 1 0.00 0.01 0.00 -0.02 -0.03 0.00 -0.09 -0.11 0.00 8 1 0.00 0.00 0.00 -0.04 0.11 0.00 -0.20 0.52 0.00 9 1 0.00 0.00 0.00 0.20 -0.03 0.00 0.69 -0.12 0.00 10 1 0.00 0.00 0.00 -0.24 -0.30 0.00 -0.16 -0.18 0.00 11 1 0.01 -0.01 0.00 -0.31 0.83 0.00 0.12 -0.32 0.00 12 6 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.28 0.96 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3201.2616 3211.4923 3221.0822 Red. masses -- 1.0912 1.0957 1.0945 Frc consts -- 6.5884 6.6580 6.6908 IR Inten -- 19.7204 19.3638 7.2815 Raman Activ -- 80.7006 153.4343 147.4373 Depolar (P) -- 0.7497 0.1188 0.1321 Depolar (U) -- 0.8570 0.2124 0.2334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.00 -0.02 -0.02 0.00 -0.05 -0.06 0.00 3 6 0.02 -0.06 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 4 6 0.02 0.00 0.00 -0.05 0.01 0.00 0.02 0.00 0.00 5 6 -0.03 -0.04 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 6 6 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 7 1 -0.17 -0.21 0.00 0.21 0.25 0.00 0.58 0.67 0.00 8 1 -0.23 0.63 0.00 0.09 -0.24 0.00 -0.14 0.37 0.00 9 1 -0.27 0.04 0.00 0.59 -0.10 0.00 -0.18 0.03 0.00 10 1 0.38 0.45 0.00 0.42 0.50 0.00 -0.07 -0.09 0.00 11 1 -0.08 0.20 0.00 -0.07 0.18 0.00 0.01 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Molecular mass: 106.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 345.036071157.135541502.17161 X 0.99992 -0.01263 0.00000 Y 0.01263 0.99992 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25103 0.07485 0.05766 Rotational constants (GHZ): 5.23059 1.55966 1.20142 Zero-point vibrational energy 289393.3 (Joules/Mol) 69.16667 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.65 318.19 346.82 604.31 637.82 (Kelvin) 672.45 906.87 953.05 1013.09 1100.80 1212.45 1249.98 1353.42 1415.41 1450.43 1465.28 1492.33 1512.31 1597.54 1718.11 1725.70 1776.70 1939.02 1971.59 2074.84 2161.86 2214.85 2362.41 2387.69 2591.14 4181.45 4574.27 4589.20 4605.90 4620.62 4634.41 Zero-point correction= 0.110224 (Hartree/Particle) Thermal correction to Energy= 0.116512 Thermal correction to Enthalpy= 0.117456 Thermal correction to Gibbs Free Energy= 0.079705 Sum of electronic and zero-point Energies= -345.463218 Sum of electronic and thermal Energies= -345.456930 Sum of electronic and thermal Enthalpies= -345.455986 Sum of electronic and thermal Free Energies= -345.493737 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.112 23.818 79.454 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.893 Rotational 0.889 2.981 27.886 Vibrational 71.335 17.856 11.675 Vibration 1 0.610 1.928 3.024 Vibration 2 0.648 1.809 1.950 Vibration 3 0.658 1.778 1.795 Vibration 4 0.783 1.427 0.892 Vibration 5 0.803 1.376 0.816 Vibration 6 0.825 1.322 0.745 Q Log10(Q) Ln(Q) Total Bot 0.217945D-36 -36.661652 -84.416574 Total V=0 0.109096D+15 14.037808 32.323248 Vib (Bot) 0.183166D-49 -49.737154 -114.524030 Vib (Bot) 1 0.163480D+01 0.213464 0.491520 Vib (Bot) 2 0.893990D+00 -0.048668 -0.112061 Vib (Bot) 3 0.813054D+00 -0.089881 -0.206958 Vib (Bot) 4 0.418051D+00 -0.378771 -0.872153 Vib (Bot) 5 0.388927D+00 -0.410132 -0.944365 Vib (Bot) 6 0.361696D+00 -0.441656 -1.016951 Vib (V=0) 0.916867D+01 0.962306 2.215792 Vib (V=0) 1 0.220955D+01 0.344304 0.792790 Vib (V=0) 2 0.152431D+01 0.183074 0.421544 Vib (V=0) 3 0.145449D+01 0.162712 0.374657 Vib (V=0) 4 0.115174D+01 0.061355 0.141275 Vib (V=0) 5 0.113345D+01 0.054404 0.125270 Vib (V=0) 6 0.111711D+01 0.048096 0.110744 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429211D+08 7.632671 17.574875 Rotational 0.277224D+06 5.442831 12.532580 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001875 0.000055703 -0.000006010 2 6 0.000045688 0.000062833 -0.000000474 3 6 -0.000005836 -0.000115842 0.000000322 4 6 -0.000080011 0.000035043 -0.000000071 5 6 0.000052475 0.000019467 0.000000494 6 6 0.000017619 -0.000053030 -0.000000436 7 1 -0.000014638 0.000002780 0.000000012 8 1 -0.000000966 0.000014426 0.000000065 9 1 0.000022872 -0.000015924 -0.000000065 10 1 -0.000003769 -0.000007186 0.000000063 11 1 -0.000000312 0.000016160 -0.000000180 12 6 -0.000120251 0.000003299 0.000020719 13 1 0.000059047 -0.000003845 -0.000007105 14 8 0.000026206 -0.000013885 -0.000007333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120251 RMS 0.000036981 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) 0.000056( 15) -0.000006( 29) 2 C 0.000046( 2) 0.000063( 16) 0.000000( 30) 3 C -0.000006( 3) -0.000116( 17) 0.000000( 31) 4 C -0.000080( 4) 0.000035( 18) 0.000000( 32) 5 C 0.000052( 5) 0.000019( 19) 0.000000( 33) 6 C 0.000018( 6) -0.000053( 20) 0.000000( 34) 7 H -0.000015( 7) 0.000003( 21) 0.000000( 35) 8 H -0.000001( 8) 0.000014( 22) 0.000000( 36) 9 H 0.000023( 9) -0.000016( 23) 0.000000( 37) 10 H -0.000004( 10) -0.000007( 24) 0.000000( 38) 11 H 0.000000( 11) 0.000016( 25) 0.000000( 39) 12 C -0.000120( 12) 0.000003( 26) 0.000021( 40) 13 H 0.000059( 13) -0.000004( 27) -0.000007( 41) 14 O 0.000026( 14) -0.000014( 28) -0.000007( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000120251 RMS 0.000036981 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 --- 0.00352 0.00578 0.01097 0.01531 0.02214 Eigenvalues --- 0.03086 0.04382 0.05342 0.05557 0.05925 Eigenvalues --- 0.07031 0.07481 0.08028 0.09535 0.10195 Eigenvalues --- 0.13689 0.16948 0.18491 0.19329 0.20632 Eigenvalues --- 0.23621 0.25366 0.30422 0.35863 0.41802 Eigenvalues --- 0.56718 0.68599 0.74899 0.84273 0.92027 Eigenvalues --- 0.99573 1.08455 1.12660 1.27887 1.28447 Eigenvalues --- 1.66663 Angle between quadratic step and forces= 70.75 degrees. Linear search not attempted -- first point. TrRot= 0.000017 0.000021 0.000003 0.000005 0.000001 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.72803 0.00000 0.00000 -0.00019 -0.00017 -0.72820 Y1 -0.80770 0.00006 0.00000 0.00015 0.00017 -0.80753 Z1 -0.00004 -0.00001 0.00000 0.00004 0.00004 0.00001 X2 1.92402 0.00005 0.00000 -0.00013 -0.00010 1.92392 Y2 -0.79715 0.00006 0.00000 0.00002 0.00006 -0.79709 Z2 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 X3 3.22524 -0.00001 0.00000 -0.00011 -0.00011 3.22513 Y3 1.48627 -0.00012 0.00000 -0.00025 -0.00020 1.48607 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.88832 -0.00008 0.00000 -0.00009 -0.00011 1.88821 Y4 3.76946 0.00004 0.00000 -0.00006 -0.00002 3.76944 Z4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X5 -0.75133 0.00005 0.00000 0.00007 0.00005 -0.75128 Y5 3.77006 0.00002 0.00000 0.00012 0.00013 3.77019 Z5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X6 -2.05713 0.00002 0.00000 -0.00005 -0.00005 -2.05718 Y6 1.48186 -0.00005 0.00000 0.00008 0.00008 1.48194 Z6 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 X7 2.91096 -0.00001 0.00000 -0.00047 -0.00043 2.91053 Y7 -2.59609 0.00000 0.00000 -0.00014 -0.00009 -2.59618 Z7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 X8 5.27844 0.00000 0.00000 -0.00012 -0.00012 5.27833 Y8 1.50053 0.00001 0.00000 0.00004 0.00011 1.50065 Z8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X9 2.90934 0.00002 0.00000 0.00044 0.00040 2.90974 Y9 5.55151 -0.00002 0.00000 -0.00037 -0.00032 5.55119 Z9 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 X10 -1.78141 0.00000 0.00000 -0.00003 -0.00007 -1.78148 Y10 5.54593 -0.00001 0.00000 0.00004 0.00004 5.54597 Z10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X11 -4.11344 0.00000 0.00000 -0.00006 -0.00005 -4.11350 Y11 1.45905 0.00002 0.00000 0.00045 0.00042 1.45947 Z11 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 X12 -2.12856 -0.00012 0.00000 -0.00006 -0.00001 -2.12857 Y12 -3.22901 0.00000 0.00000 -0.00005 -0.00005 -3.22906 Z12 -0.00007 0.00002 0.00000 0.00007 0.00008 0.00001 X13 -4.22284 0.00006 0.00000 0.00012 0.00017 -4.22266 Y13 -3.02743 0.00000 0.00000 -0.00050 -0.00052 -3.02795 Z13 0.00009 -0.00001 0.00000 -0.00009 -0.00008 0.00001 X14 -1.15203 0.00003 0.00000 0.00052 0.00060 -1.15143 Y14 -5.30952 -0.00001 0.00000 0.00017 0.00018 -5.30934 Z14 0.00008 -0.00001 0.00000 -0.00007 -0.00007 0.00001 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-4.756204D-08 Optimization completed. -- Stationary point found. 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SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 53 minutes 30.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 07:22:31 2010.