Entering Gaussian System, Link 0=g03 Input=d0008.gjf Output=d0008.log Initial command: l1.exe .\gxx.inp d0008.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------ 4-Piperidone ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.39754 -0.72827 -2.55097 N -0.37412 -0.68552 -1.53457 C 1.01288 -0.66949 -1.07055 C 1.03815 -0.77572 0.4654 C 0.15873 0.29078 1.10722 C -1.21414 0.45294 0.46563 C -1.11138 0.48933 -1.07033 H 1.54318 -1.52073 -1.51114 H 1.55419 0.24794 -1.37393 H 2.05312 -0.68632 0.86316 H 0.6362 -1.75807 0.75011 O 0.52279 0.95795 2.05639 H -1.68832 1.35471 0.86353 H -1.82249 -0.41681 0.75036 H -2.11424 0.47446 -1.51078 H -0.63306 1.44112 -1.37371 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 1 0 -0.397540 -0.728269 -2.550966 2 7 0 -0.374116 -0.685516 -1.534566 3 6 0 1.012878 -0.669492 -1.070546 4 6 0 1.038149 -0.775723 0.465403 5 6 0 0.158735 0.290776 1.107219 6 6 0 -1.214139 0.452941 0.465630 7 6 0 -1.111376 0.489327 -1.070333 8 1 0 1.543181 -1.520730 -1.511145 9 1 0 1.554192 0.247937 -1.373932 10 1 0 2.053120 -0.686315 0.863156 11 1 0 0.636199 -1.758072 0.750111 12 8 0 0.522787 0.957952 2.056387 13 1 0 -1.688325 1.354711 0.863533 14 1 0 -1.822488 -0.416814 0.750358 15 1 0 -2.114243 0.474461 -1.510777 16 1 0 -0.633056 1.441121 -1.373712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.017568 0.000000 3 C 2.045575 1.462643 0.000000 4 C 3.340949 2.450002 1.539826 0.000000 5 C 3.837996 2.866375 2.528702 1.524046 0.000000 6 C 3.340949 2.450002 2.929044 2.565623 1.524046 7 C 2.045575 1.462642 2.419776 2.929044 2.528702 8 H 2.340004 2.091448 1.095424 2.171827 3.471897 9 H 2.479445 2.148374 1.107583 2.167334 2.846971 10 H 4.202824 3.411825 2.195812 1.093786 2.145453 11 H 3.609186 2.718614 2.154458 1.098923 2.133840 12 O 4.991798 4.049737 3.558999 2.408829 1.215968 13 H 4.202824 3.411825 3.890315 3.482946 2.145453 14 H 3.609186 2.718614 3.379177 2.897112 2.133840 15 H 2.340004 2.091448 3.358767 3.925026 3.471897 16 H 2.479445 2.148374 2.693640 3.330116 2.846971 6 7 8 9 10 6 C 0.000000 7 C 1.539826 0.000000 8 H 3.925026 3.358767 0.000000 9 H 3.330116 2.693640 1.774016 0.000000 10 H 3.482946 3.890315 2.567799 2.475140 0.000000 11 H 2.897112 3.379177 2.447903 3.062408 1.780199 12 O 2.408829 3.558999 4.462326 3.651713 2.543488 13 H 1.093786 2.195812 4.934559 4.092079 4.261947 14 H 1.098923 2.154458 4.202469 4.044313 3.886604 15 H 2.171827 1.095424 4.166237 3.677969 4.934559 16 H 2.167334 1.107583 3.677969 2.491534 4.092079 11 12 13 14 15 11 H 0.000000 12 O 3.015958 0.000000 13 H 3.886604 2.543488 0.000000 14 H 2.800734 3.015958 1.780199 0.000000 15 H 4.202470 4.462325 2.567799 2.447903 0.000000 16 H 4.044313 3.651713 2.475140 3.062408 1.774016 16 16 H 0.000000 Stoichiometry C5H9NO Framework group CS[SG(CHNO),X(C4H8)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.963149 -2.503635 0.000000 2 7 0 0.860839 -1.491223 0.000000 3 6 0 0.159003 -1.063531 -1.209888 4 6 0 0.159003 0.474567 -1.282811 5 6 0 -0.389241 1.088197 0.000000 6 6 0 0.159003 0.474567 1.282811 7 6 0 0.159003 -1.063531 1.209888 8 1 0 0.674878 -1.477410 -2.083119 9 1 0 -0.888125 -1.422664 -1.245767 10 1 0 -0.425755 0.842053 -2.130974 11 1 0 1.197379 0.814547 -1.400367 12 8 0 -1.198301 1.995941 0.000000 13 1 0 -0.425755 0.842053 2.130974 14 1 0 1.197379 0.814547 1.400367 15 1 0 0.674878 -1.477410 2.083119 16 1 0 -0.888125 -1.422664 1.245767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4265115 2.5022528 1.7608227 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 1.820087644168 -4.731183849542 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 1.820087644168 -4.731183849542 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom N2 Shell 3 S 6 bf 3 - 3 1.626750071032 -2.818002411588 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N2 Shell 4 SP 3 bf 4 - 7 1.626750071032 -2.818002411588 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N2 Shell 5 SP 1 bf 8 - 11 1.626750071032 -2.818002411588 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 6 D 1 bf 12 - 17 1.626750071032 -2.818002411588 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 0.300472332604 -2.009782955858 -2.286357266961 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 8 SP 3 bf 19 - 22 0.300472332604 -2.009782955858 -2.286357266961 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 9 SP 1 bf 23 - 26 0.300472332604 -2.009782955858 -2.286357266961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 0.300472332604 -2.009782955858 -2.286357266961 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 0.300472332604 0.896801997203 -2.424161987536 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 12 SP 3 bf 34 - 37 0.300472332604 0.896801997203 -2.424161987536 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 13 SP 1 bf 38 - 41 0.300472332604 0.896801997203 -2.424161987536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 0.300472332604 0.896801997203 -2.424161987536 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -0.735558009370 2.056394057276 0.000000000000 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 16 SP 3 bf 49 - 52 -0.735558009370 2.056394057276 0.000000000000 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 17 SP 1 bf 53 - 56 -0.735558009370 2.056394057276 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -0.735558009370 2.056394057276 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 0.300472332604 0.896801997203 2.424161987536 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 20 SP 3 bf 64 - 67 0.300472332604 0.896801997203 2.424161987536 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 21 SP 1 bf 68 - 71 0.300472332604 0.896801997203 2.424161987536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 0.300472332604 0.896801997203 2.424161987536 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 0.300472332604 -2.009782955858 2.286357266961 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 C7 Shell 24 SP 3 bf 79 - 82 0.300472332604 -2.009782955858 2.286357266961 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 C7 Shell 25 SP 1 bf 83 - 86 0.300472332604 -2.009782955858 2.286357266961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 0.300472332604 -2.009782955858 2.286357266961 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.275334402810 -2.791900654361 -3.936523507324 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 1.275334402810 -2.791900654361 -3.936523507324 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.678312427135 -2.688445860163 -2.354158866040 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 -1.678312427135 -2.688445860163 -2.354158866040 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.804560087980 1.591249442671 -4.026956390369 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 -0.804560087980 1.591249442671 -4.026956390369 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.262719328496 1.539271545414 -2.646310174226 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.262719328496 1.539271545414 -2.646310174226 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 35 S 6 bf 101 - 101 -2.264460736830 3.771781713017 0.000000000000 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 O12 Shell 36 SP 3 bf 102 - 105 -2.264460736830 3.771781713017 0.000000000000 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 O12 Shell 37 SP 1 bf 106 - 109 -2.264460736830 3.771781713017 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 38 D 1 bf 110 - 115 -2.264460736830 3.771781713017 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -0.804560087980 1.591249442671 4.026956390369 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 -0.804560087980 1.591249442671 4.026956390369 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 2.262719328496 1.539271545414 2.646310174226 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 2.262719328496 1.539271545414 2.646310174226 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 1.275334402810 -2.791900654361 3.936523507324 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 1.275334402810 -2.791900654361 3.936523507324 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -1.678312427135 -2.688445860163 2.354158866040 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -1.678312427135 -2.688445860163 2.354158866040 0.1612777588D+00 0.1000000000D+01 There are 73 symmetry adapted basis functions of A' symmetry. There are 50 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.0688885076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 10 SFac= 3.24D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 73 50 NBsUse= 123 1.00D-06 NBFU= 73 50 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') 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') 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) = -325.915019231 A.U. after 14 cycles Convg = 0.4150D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 29 vectors were produced by pass 5. 4 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.92D-15 Conv= 1.00D-12. Inverted reduced A of dimension 200 with in-core refinement. Isotropic polarizability for W= 0.000000 58.60 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13329 -14.32867 -10.27011 -10.22066 -10.22065 Alpha occ. eigenvalues -- -10.19025 -10.19023 -1.03225 -0.91874 -0.76937 Alpha occ. eigenvalues -- -0.76438 -0.63927 -0.61494 -0.53460 -0.50636 Alpha occ. eigenvalues -- -0.46488 -0.45684 -0.44090 -0.42701 -0.41692 Alpha occ. eigenvalues -- -0.39696 -0.36221 -0.35199 -0.35126 -0.33790 Alpha occ. eigenvalues -- -0.23627 -0.23428 Alpha virt. eigenvalues -- -0.01305 0.07887 0.11253 0.12601 0.12932 Alpha virt. eigenvalues -- 0.15258 0.16282 0.16389 0.17688 0.18071 Alpha virt. eigenvalues -- 0.19993 0.22716 0.22897 0.23752 0.26782 Alpha virt. eigenvalues -- 0.32252 0.34910 0.52704 0.52912 0.53962 Alpha virt. eigenvalues -- 0.56166 0.57477 0.58999 0.59583 0.63021 Alpha virt. eigenvalues -- 0.63930 0.67297 0.70807 0.73136 0.74009 Alpha virt. eigenvalues -- 0.76638 0.79168 0.82544 0.83282 0.84041 Alpha virt. eigenvalues -- 0.85391 0.88006 0.89723 0.90908 0.91220 Alpha virt. eigenvalues -- 0.93590 0.95898 0.96036 1.00115 1.05242 Alpha virt. eigenvalues -- 1.10537 1.10581 1.18865 1.25456 1.35057 Alpha virt. eigenvalues -- 1.38185 1.40161 1.46189 1.50443 1.57130 Alpha virt. eigenvalues -- 1.57367 1.69391 1.70325 1.75904 1.78434 Alpha virt. eigenvalues -- 1.80152 1.82007 1.87066 1.88455 1.93430 Alpha virt. eigenvalues -- 1.95617 1.97368 1.99228 2.02484 2.08097 Alpha virt. eigenvalues -- 2.10631 2.16648 2.19617 2.24367 2.29484 Alpha virt. eigenvalues -- 2.33294 2.36246 2.40454 2.41897 2.44908 Alpha virt. eigenvalues -- 2.50506 2.60567 2.62783 2.64636 2.71570 Alpha virt. eigenvalues -- 2.76285 2.78437 2.98044 3.01492 3.90850 Alpha virt. eigenvalues -- 3.99280 4.17124 4.22638 4.38345 4.53796 Alpha virt. eigenvalues -- 4.59328 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A")--O (A')--O EIGENVALUES -- -19.13329 -14.32867 -10.27011 -10.22066 -10.22065 1 1 H 1S 0.00001 0.00034 -0.00007 0.00000 -0.00012 2 2S 0.00001 -0.00033 -0.00009 0.00000 0.00008 3 2 N 1S 0.00001 0.99271 0.00003 0.00000 -0.00017 4 2S 0.00002 0.03472 0.00010 0.00000 -0.00014 5 2PX -0.00001 -0.00103 0.00000 0.00000 0.00006 6 2PY 0.00000 -0.00053 0.00005 0.00000 -0.00005 7 2PZ 0.00000 0.00000 0.00000 0.00018 0.00000 8 3S -0.00018 0.00344 -0.00074 0.00000 0.00387 9 3PX -0.00002 0.00055 0.00042 0.00000 -0.00022 10 3PY 0.00001 0.00036 -0.00060 0.00000 0.00038 11 3PZ 0.00000 0.00000 0.00000 -0.00247 0.00000 12 4XX 0.00003 -0.00825 0.00001 0.00000 -0.00031 13 4YY 0.00002 -0.00816 0.00007 0.00000 -0.00013 14 4ZZ -0.00002 -0.00827 0.00016 0.00000 -0.00060 15 4XY 0.00002 0.00002 0.00002 0.00000 0.00017 16 4XZ 0.00000 0.00000 0.00000 -0.00024 0.00000 17 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 18 3 C 1S 0.00001 0.00000 -0.00009 0.70230 0.70214 19 2S 0.00004 0.00010 -0.00028 0.03577 0.03489 20 2PX -0.00002 0.00015 0.00015 -0.00001 0.00015 21 2PY 0.00003 -0.00006 -0.00016 0.00009 0.00004 22 2PZ 0.00001 0.00022 -0.00004 0.00037 0.00020 23 3S 0.00022 0.00002 0.00058 -0.01592 -0.01174 24 3PX 0.00042 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0.00218 40 3PY 0.00018 0.00068 0.01000 -0.00468 0.00211 41 3PZ -0.00251 -0.00090 -0.01007 0.00163 0.00214 42 4XX -0.00618 -0.00636 0.00101 -0.00150 -0.00115 43 4YY -0.00632 -0.00646 0.00114 0.00390 -0.00410 44 4ZZ -0.00627 -0.00640 0.00293 -0.00069 0.00238 45 4XY 0.00007 -0.00003 -0.00256 -0.00017 0.00126 46 4XZ 0.00011 0.00005 -0.00317 0.00023 -0.00014 47 4YZ -0.00003 -0.00002 0.00356 -0.00183 0.00051 48 5 C 1S 0.00000 -0.00217 -0.12072 -0.01050 -0.07595 49 2S 0.00000 -0.00047 0.23105 0.01856 0.15151 50 2PX 0.00000 0.00001 -0.11888 0.02880 0.10731 51 2PY 0.00000 0.00003 0.13332 -0.03960 -0.12310 52 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 53 3S 0.00000 0.00662 0.08142 0.01533 0.11548 54 3PX 0.00000 0.00131 0.03657 0.00615 0.02897 55 3PY 0.00000 -0.00207 -0.04258 -0.00944 -0.03167 56 3PZ -0.00619 0.00000 0.00000 0.00000 0.00000 57 4XX 0.00000 -0.00023 -0.00165 -0.00185 -0.00778 58 4YY 0.00000 -0.00025 0.00323 -0.00043 -0.00780 59 4ZZ 0.00000 -0.00050 -0.01943 0.00309 0.01184 60 4XY 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121 2S -0.00181 -0.01819 0.00370 -0.03370 -0.00134 122 16 H 1S -0.01255 -0.00528 -0.00135 0.00775 0.00097 123 2S -0.01895 -0.01644 -0.01509 0.01831 0.00028 111 112 113 114 115 111 4YY 0.00267 112 4ZZ 0.00014 0.00049 113 4XY -0.00076 0.00025 0.00131 114 4XZ 0.00000 0.00000 0.00000 0.00074 115 4YZ 0.00000 0.00000 0.00000 -0.00082 0.00092 116 13 H 1S -0.00100 0.00136 0.00050 -0.00130 0.00116 117 2S -0.00172 0.00126 0.00184 0.00002 -0.00026 118 14 H 1S 0.00221 0.00018 0.00042 0.00007 0.00061 119 2S 0.00406 0.00029 0.00006 0.00066 -0.00017 120 15 H 1S 0.00021 0.00014 0.00006 0.00016 -0.00007 121 2S 0.00009 0.00019 0.00062 -0.00013 0.00026 122 16 H 1S 0.00063 0.00073 0.00019 0.00012 0.00001 123 2S 0.00221 0.00086 -0.00001 0.00051 -0.00035 116 117 118 119 120 116 13 H 1S 0.21265 117 2S 0.15652 0.14337 118 14 H 1S -0.02282 -0.03640 0.21139 119 2S -0.04066 -0.02710 0.15854 0.14387 120 15 H 1S -0.00910 -0.01076 -0.01945 -0.02760 0.21742 121 2S -0.00455 -0.00950 -0.02313 -0.03180 0.16878 122 16 H 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C 0.005572 -0.053156 -0.002771 -0.143790 0.333383 5.328360 7 C -0.033858 0.312968 -0.050664 -0.002771 -0.017852 0.324067 8 H -0.003924 -0.034750 0.372387 -0.021830 0.002976 -0.000361 9 H -0.003202 -0.051320 0.361416 -0.053805 -0.007850 0.000758 10 H -0.000199 0.003590 -0.026163 0.337428 -0.024135 0.006887 11 H -0.000087 0.003958 -0.032798 0.345396 -0.028924 0.003816 12 O 0.000002 -0.000011 0.001860 -0.079249 0.591595 -0.079249 13 H -0.000199 0.003590 -0.000278 0.006887 -0.024135 0.337428 14 H -0.000087 0.003958 -0.001436 0.003816 -0.028924 0.345396 15 H -0.003924 -0.034750 0.005960 -0.000361 0.002976 -0.021830 16 H -0.003202 -0.051320 -0.008500 0.000758 -0.007850 -0.053805 7 8 9 10 11 12 1 H -0.033858 -0.003924 -0.003202 -0.000199 -0.000087 0.000002 2 N 0.312968 -0.034750 -0.051320 0.003590 0.003958 -0.000011 3 C -0.050664 0.372387 0.361416 -0.026163 -0.032798 0.001860 4 C -0.002771 -0.021830 -0.053805 0.337428 0.345396 -0.079249 5 C -0.017852 0.002976 -0.007850 -0.024135 -0.028924 0.591595 6 C 0.324067 -0.000361 0.000758 0.006887 0.003816 -0.079249 7 C 4.941040 0.005960 -0.008500 -0.000278 -0.001436 0.001860 8 H 0.005960 0.587399 -0.044565 -0.001888 -0.007702 -0.000066 9 H -0.008500 -0.044565 0.660317 0.000817 0.006483 0.000295 10 H -0.000278 -0.001888 0.000817 0.562090 -0.022791 0.003750 11 H -0.001436 -0.007702 0.006483 -0.022791 0.563985 0.000842 12 O 0.001860 -0.000066 0.000295 0.003750 0.000842 7.997621 13 H -0.026163 0.000015 0.000087 -0.000150 -0.000056 0.003750 14 H -0.032798 -0.000022 0.000228 -0.000056 0.001350 0.000842 15 H 0.372387 -0.000250 -0.000159 0.000015 -0.000022 -0.000066 16 H 0.361416 -0.000159 0.014000 0.000087 0.000228 0.000295 13 14 15 16 1 H -0.000199 -0.000087 -0.003924 -0.003202 2 N 0.003590 0.003958 -0.034750 -0.051320 3 C -0.000278 -0.001436 0.005960 -0.008500 4 C 0.006887 0.003816 -0.000361 0.000758 5 C -0.024135 -0.028924 0.002976 -0.007850 6 C 0.337428 0.345396 -0.021830 -0.053805 7 C -0.026163 -0.032798 0.372387 0.361416 8 H 0.000015 -0.000022 -0.000250 -0.000159 9 H 0.000087 0.000228 -0.000159 0.014000 10 H -0.000150 -0.000056 0.000015 0.000087 11 H -0.000056 0.001350 -0.000022 0.000228 12 O 0.003750 0.000842 -0.000066 0.000295 13 H 0.562090 -0.022791 -0.001888 0.000817 14 H -0.022791 0.563985 -0.007702 0.006483 15 H -0.001888 -0.007702 0.587399 -0.044565 16 H 0.000817 0.006483 -0.044565 0.660317 Mulliken atomic charges: 1 1 H 0.302983 2 N -0.547108 3 C -0.145377 4 C -0.330706 5 C 0.439294 6 C -0.330706 7 C -0.145377 8 H 0.146781 9 H 0.125000 10 H 0.160995 11 H 0.167758 12 O -0.444069 13 H 0.160995 14 H 0.167758 15 H 0.146781 16 H 0.125000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.244125 3 C 0.126403 4 C -0.001953 5 C 0.439294 6 C -0.001953 7 C 0.126403 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.444069 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.106819 2 N -0.513537 3 C 0.402424 4 C -0.071914 5 C 0.729745 6 C -0.071914 7 C 0.402424 8 H -0.048874 9 H -0.105859 10 H -0.017301 11 H -0.000772 12 O -0.638437 13 H -0.017301 14 H -0.000772 15 H -0.048874 16 H -0.105859 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.406717 3 C 0.247692 4 C -0.089987 5 C 0.729745 6 C -0.089987 7 C 0.247692 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.638437 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 722.1222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2378 Y= -2.9192 Z= 0.0000 Tot= 3.1708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2505 YY= -44.3798 ZZ= -39.2208 XY= 4.5039 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9668 YY= -1.0961 ZZ= 4.0629 XY= 4.5039 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7435 YYY= -21.3610 ZZZ= 0.0000 XYY= 12.2448 XXY= -1.8756 XXZ= 0.0000 XZZ= 0.5027 YZZ= 0.3543 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.4609 YYYY= -423.0654 ZZZZ= -329.0184 XXXY= 80.9743 XXXZ= 0.0000 YYYX= 75.4144 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.5616 XXZZ= -78.6975 YYZZ= -125.2008 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.1597 N-N= 3.120688885076D+02 E-N=-1.382462370466D+03 KE= 3.228701088165D+02 Symmetry A' KE= 2.363481566137D+02 Symmetry A" KE= 8.652195220282D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -19.13329 29.02700 2 (A')--O -14.32867 21.95968 3 (A')--O -10.27011 15.88628 4 (A")--O -10.22066 15.88797 5 (A')--O -10.22065 15.88521 6 (A")--O -10.19025 15.88479 7 (A')--O -10.19023 15.88237 8 (A')--O -1.03225 2.64810 9 (A')--O -0.91874 1.69538 10 (A')--O -0.76937 1.59525 11 (A")--O -0.76438 1.42761 12 (A")--O -0.63927 1.42715 13 (A')--O -0.61494 1.55594 14 (A')--O -0.53460 1.20960 15 (A')--O -0.50636 1.38172 16 (A")--O -0.46488 1.07413 17 (A')--O -0.45684 1.23775 18 (A")--O -0.44090 1.49551 19 (A')--O -0.42701 1.77340 20 (A')--O -0.41692 1.48630 21 (A")--O -0.39696 1.18541 22 (A")--O -0.36221 1.17996 23 (A')--O -0.35199 1.51059 24 (A")--O -0.35126 1.44842 25 (A')--O -0.33790 1.78447 26 (A")--O -0.23627 2.25003 27 (A')--O -0.23428 1.65506 28 (A')--V -0.01305 1.84602 29 (A')--V 0.07887 1.03272 30 (A')--V 0.11253 1.06064 31 (A")--V 0.12601 0.96812 32 (A')--V 0.12932 1.16252 33 (A')--V 0.15258 1.04139 34 (A')--V 0.16282 1.14800 35 (A")--V 0.16389 0.98409 36 (A")--V 0.17688 1.28030 37 (A")--V 0.18071 1.20729 38 (A')--V 0.19993 1.63098 39 (A")--V 0.22716 1.51250 40 (A')--V 0.22897 1.72488 41 (A')--V 0.23752 1.81072 42 (A")--V 0.26782 1.70353 43 (A")--V 0.32252 1.89888 44 (A')--V 0.34910 1.71068 45 (A")--V 0.52704 1.92855 46 (A')--V 0.52912 2.05250 47 (A')--V 0.53962 2.02930 48 (A")--V 0.56166 1.94599 49 (A')--V 0.57477 2.19908 50 (A')--V 0.58999 2.30741 51 (A")--V 0.59583 2.10356 52 (A')--V 0.63021 2.54091 53 (A")--V 0.63930 2.50282 54 (A')--V 0.67297 2.68905 55 (A')--V 0.70807 2.88366 56 (A")--V 0.73136 2.44541 57 (A')--V 0.74009 2.48185 58 (A')--V 0.76638 2.37642 59 (A")--V 0.79168 2.34120 60 (A')--V 0.82544 2.65107 61 (A")--V 0.83282 2.79018 62 (A")--V 0.84041 2.61884 63 (A')--V 0.85391 2.63385 64 (A')--V 0.88006 2.52747 65 (A")--V 0.89723 2.44019 66 (A')--V 0.90908 2.77115 67 (A')--V 0.91220 2.61875 68 (A")--V 0.93590 2.52777 69 (A')--V 0.95898 2.84154 70 (A")--V 0.96036 2.62735 71 (A')--V 1.00115 2.95264 72 (A')--V 1.05242 2.25233 73 (A")--V 1.10537 3.07740 74 (A')--V 1.10581 2.52398 75 (A')--V 1.18865 2.42447 76 (A")--V 1.25456 2.38581 77 (A")--V 1.35057 2.55362 78 (A')--V 1.38185 2.41778 79 (A")--V 1.40161 2.49375 80 (A')--V 1.46189 2.55548 81 (A')--V 1.50443 2.90673 82 (A')--V 1.57130 2.78643 83 (A")--V 1.57367 2.72493 84 (A')--V 1.69391 2.92285 85 (A")--V 1.70325 3.11448 86 (A")--V 1.75904 2.86798 87 (A")--V 1.78434 3.00125 88 (A')--V 1.80152 3.06071 89 (A')--V 1.82007 3.00379 90 (A")--V 1.87066 3.33939 91 (A')--V 1.88455 3.38555 92 (A')--V 1.93430 3.21765 93 (A")--V 1.95617 3.15908 94 (A")--V 1.97368 3.31386 95 (A')--V 1.99228 3.44068 96 (A')--V 2.02484 3.42964 97 (A")--V 2.08097 3.49420 98 (A')--V 2.10631 3.66454 99 (A")--V 2.16648 3.48576 100 (A')--V 2.19617 3.60475 101 (A")--V 2.24367 3.64269 102 (A')--V 2.29484 3.67394 103 (A")--V 2.33294 3.71476 104 (A')--V 2.36246 3.83207 105 (A")--V 2.40454 3.78445 106 (A')--V 2.41897 3.80003 107 (A")--V 2.44908 3.86467 108 (A')--V 2.50506 4.14315 109 (A')--V 2.60567 4.01512 110 (A')--V 2.62783 4.06577 111 (A")--V 2.64636 4.18939 112 (A')--V 2.71570 4.40280 113 (A')--V 2.76285 4.44133 114 (A")--V 2.78437 4.44552 115 (A')--V 2.98044 5.13661 116 (A")--V 3.01492 4.53695 117 (A')--V 3.90850 10.15102 118 (A')--V 3.99280 10.41151 119 (A')--V 4.17124 10.51207 120 (A")--V 4.22638 10.37637 121 (A')--V 4.38345 10.41208 122 (A")--V 4.53796 10.69015 123 (A')--V 4.59328 10.60600 Total kinetic energy from orbitals= 3.228701088165D+02 Exact polarizability: 52.418 -7.385 61.262 0.000 0.000 62.132 Approx polarizability: 82.926 -13.294 85.128 0.000 0.000 80.254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004815 0.000008827 -0.000009307 2 7 -0.000012437 -0.000022798 -0.000005841 3 6 -0.000000588 0.000010629 -0.000084225 4 6 -0.000037431 0.000045503 0.000096184 5 6 -0.000030804 -0.000056461 -0.000029511 6 6 0.000058537 -0.000006849 0.000096174 7 6 0.000009243 0.000005266 -0.000084226 8 1 0.000001385 0.000007687 0.000007723 9 1 -0.000013394 0.000021181 0.000013344 10 1 -0.000015705 -0.000009065 0.000005911 11 1 -0.000013087 -0.000006445 -0.000012659 12 8 0.000016147 0.000029601 -0.000007880 13 1 0.000000880 -0.000018112 0.000005909 14 1 0.000001663 -0.000014491 -0.000012660 15 1 0.000005715 0.000005325 0.000007722 16 1 0.000025061 0.000000203 0.000013340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096184 RMS 0.000032368 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000005( 1) 0.000009( 17) -0.000009( 33) 2 N -0.000012( 2) -0.000023( 18) -0.000006( 34) 3 C -0.000001( 3) 0.000011( 19) -0.000084( 35) 4 C -0.000037( 4) 0.000046( 20) 0.000096( 36) 5 C -0.000031( 5) -0.000056( 21) -0.000030( 37) 6 C 0.000059( 6) -0.000007( 22) 0.000096( 38) 7 C 0.000009( 7) 0.000005( 23) -0.000084( 39) 8 H 0.000001( 8) 0.000008( 24) 0.000008( 40) 9 H -0.000013( 9) 0.000021( 25) 0.000013( 41) 10 H -0.000016( 10) -0.000009( 26) 0.000006( 42) 11 H -0.000013( 11) -0.000006( 27) -0.000013( 43) 12 O 0.000016( 12) 0.000030( 28) -0.000008( 44) 13 H 0.000001( 13) -0.000018( 29) 0.000006( 45) 14 H 0.000002( 14) -0.000014( 30) -0.000013( 46) 15 H 0.000006( 15) 0.000005( 31) 0.000008( 47) 16 H 0.000025( 16) 0.000000( 32) 0.000013( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000096184 RMS 0.000032368 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.0688885076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.0688885126 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) = -325.914192498 A.U. after 9 cycles Convg = 0.4862D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 58.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13216 -14.32987 -10.26925 -10.22089 -10.22088 Alpha occ. eigenvalues -- -10.19059 -10.19057 -1.03098 -0.91958 -0.76965 Alpha occ. eigenvalues -- -0.76470 -0.63959 -0.61513 -0.53510 -0.50661 Alpha occ. eigenvalues -- -0.46512 -0.45690 -0.44092 -0.42627 -0.41672 Alpha occ. eigenvalues -- -0.39734 -0.36246 -0.35216 -0.35141 -0.33730 Alpha occ. eigenvalues -- -0.23542 -0.23525 Alpha virt. eigenvalues -- -0.01249 0.07777 0.11065 0.12515 0.13016 Alpha virt. eigenvalues -- 0.15211 0.16255 0.16412 0.17774 0.17883 Alpha virt. eigenvalues -- 0.19924 0.22682 0.22879 0.23726 0.26757 Alpha virt. eigenvalues -- 0.32235 0.35003 0.52670 0.52954 0.53908 Alpha virt. eigenvalues -- 0.56122 0.57437 0.58927 0.59568 0.62996 Alpha virt. eigenvalues -- 0.63917 0.67290 0.70838 0.73172 0.73982 Alpha virt. eigenvalues -- 0.76534 0.79091 0.82572 0.83202 0.84019 Alpha virt. eigenvalues -- 0.85358 0.88217 0.89688 0.90836 0.91132 Alpha virt. eigenvalues -- 0.93536 0.95796 0.96017 1.00176 1.05197 Alpha virt. eigenvalues -- 1.10679 1.10752 1.18828 1.25390 1.35030 Alpha virt. eigenvalues -- 1.38204 1.40138 1.46114 1.50475 1.57132 Alpha virt. eigenvalues -- 1.57350 1.69385 1.70328 1.75948 1.78481 Alpha virt. eigenvalues -- 1.80165 1.82064 1.87073 1.88451 1.93481 Alpha virt. eigenvalues -- 1.95603 1.97330 1.99202 2.02509 2.08085 Alpha virt. eigenvalues -- 2.10610 2.16639 2.19588 2.24347 2.29428 Alpha virt. eigenvalues -- 2.33276 2.36191 2.40431 2.41825 2.44917 Alpha virt. eigenvalues -- 2.50510 2.60585 2.62819 2.64607 2.71530 Alpha virt. eigenvalues -- 2.76297 2.78350 2.98239 3.01565 3.90731 Alpha virt. eigenvalues -- 3.99421 4.17142 4.22611 4.38327 4.53766 Alpha virt. eigenvalues -- 4.59347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.466076 0.303948 -0.034094 0.005611 0.000538 0.005611 2 N 0.303948 6.904377 0.311487 -0.053363 -0.015216 -0.053363 3 C -0.034094 0.311487 4.940365 0.324015 -0.017989 -0.002487 4 C 0.005611 -0.053363 0.324015 5.331909 0.331837 -0.145923 5 C 0.000538 -0.015216 -0.017989 0.331837 4.469502 0.331837 6 C 0.005611 -0.053363 -0.002487 -0.145923 0.331837 5.331909 7 C -0.034094 0.311487 -0.050626 -0.002487 -0.017989 0.324015 8 H -0.003953 -0.035236 0.371277 -0.022203 0.002989 -0.000364 9 H -0.003173 -0.050969 0.364929 -0.052852 -0.007650 0.000745 10 H -0.000197 0.003552 -0.025657 0.338383 -0.023510 0.006845 11 H -0.000095 0.004044 -0.033511 0.343280 -0.029344 0.003964 12 O 0.000002 -0.000010 0.001831 -0.079097 0.592665 -0.079097 13 H -0.000197 0.003552 -0.000276 0.006845 -0.023510 0.338383 14 H -0.000095 0.004044 -0.001459 0.003964 -0.029344 0.343280 15 H -0.003953 -0.035236 0.005951 -0.000364 0.002989 -0.022203 16 H -0.003173 -0.050969 -0.007925 0.000745 -0.007650 -0.052852 7 8 9 10 11 12 1 H -0.034094 -0.003953 -0.003173 -0.000197 -0.000095 0.000002 2 N 0.311487 -0.035236 -0.050969 0.003552 0.004044 -0.000010 3 C -0.050626 0.371277 0.364929 -0.025657 -0.033511 0.001831 4 C -0.002487 -0.022203 -0.052852 0.338383 0.343280 -0.079097 5 C -0.017989 0.002989 -0.007650 -0.023510 -0.029344 0.592665 6 C 0.324015 -0.000364 0.000745 0.006845 0.003964 -0.079097 7 C 4.940365 0.005951 -0.007925 -0.000276 -0.001459 0.001831 8 H 0.005951 0.593243 -0.043977 -0.001898 -0.007792 -0.000066 9 H -0.007925 -0.043977 0.646484 0.000720 0.006488 0.000293 10 H -0.000276 -0.001898 0.000720 0.555987 -0.023111 0.003767 11 H -0.001459 -0.007792 0.006488 -0.023111 0.575770 0.000848 12 O 0.001831 -0.000066 0.000293 0.003767 0.000848 7.990077 13 H -0.025657 0.000015 0.000084 -0.000147 -0.000058 0.003767 14 H -0.033511 -0.000022 0.000228 -0.000058 0.001402 0.000848 15 H 0.371277 -0.000257 -0.000150 0.000015 -0.000022 -0.000066 16 H 0.364929 -0.000150 0.013450 0.000084 0.000228 0.000293 13 14 15 16 1 H -0.000197 -0.000095 -0.003953 -0.003173 2 N 0.003552 0.004044 -0.035236 -0.050969 3 C -0.000276 -0.001459 0.005951 -0.007925 4 C 0.006845 0.003964 -0.000364 0.000745 5 C -0.023510 -0.029344 0.002989 -0.007650 6 C 0.338383 0.343280 -0.022203 -0.052852 7 C -0.025657 -0.033511 0.371277 0.364929 8 H 0.000015 -0.000022 -0.000257 -0.000150 9 H 0.000084 0.000228 -0.000150 0.013450 10 H -0.000147 -0.000058 0.000015 0.000084 11 H -0.000058 0.001402 -0.000022 0.000228 12 O 0.003767 0.000848 -0.000066 0.000293 13 H 0.555987 -0.023111 -0.001898 0.000720 14 H -0.023111 0.575770 -0.007792 0.006488 15 H -0.001898 -0.007792 0.593243 -0.043977 16 H 0.000720 0.006488 -0.043977 0.646484 Mulliken atomic charges: 1 1 H 0.301236 2 N -0.552130 3 C -0.145831 4 C -0.330298 5 C 0.439848 6 C -0.330298 7 C -0.145831 8 H 0.142444 9 H 0.133277 10 H 0.165503 11 H 0.159369 12 O -0.437884 13 H 0.165503 14 H 0.159369 15 H 0.142444 16 H 0.133277 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.250893 3 C 0.129890 4 C -0.005426 5 C 0.439848 6 C -0.005426 7 C 0.129890 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.437884 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.104092 2 N -0.514821 3 C 0.399567 4 C -0.069801 5 C 0.726761 6 C -0.069801 7 C 0.399567 8 H -0.052303 9 H -0.098678 10 H -0.014263 11 H -0.007464 12 O -0.630147 13 H -0.014263 14 H -0.007464 15 H -0.052303 16 H -0.098678 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.410729 3 C 0.248585 4 C -0.091528 5 C 0.726761 6 C -0.091528 7 C 0.248585 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.630147 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 722.1246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9861 Y= -2.8837 Z= 0.0000 Tot= 3.0477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2709 YY= -44.3393 ZZ= -39.2441 XY= 4.5141 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9861 YY= -1.0546 ZZ= 4.0407 XY= 4.5141 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4124 YYY= -21.0379 ZZZ= 0.0000 XYY= 11.6394 XXY= -1.7826 XXZ= 0.0000 XZZ= -0.0155 YZZ= 0.4389 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.5710 YYYY= -422.8808 ZZZZ= -329.1332 XXXY= 80.9135 XXXZ= 0.0000 YYYX= 75.4950 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.3993 XXZZ= -78.8578 YYZZ= -125.2663 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.2688 N-N= 3.120688885126D+02 E-N=-1.382457649244D+03 KE= 3.228701020438D+02 Exact polarizability: 52.388 -7.394 61.295 0.000 0.000 62.070 Approx polarizability: 82.856 -13.325 85.203 0.000 0.000 80.138 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000564350 -0.000130715 0.000000000 2 7 0.001291372 -0.000037411 0.000000000 3 6 -0.000818922 -0.000012103 -0.000245951 4 6 -0.000115275 -0.000079892 -0.000222935 5 6 -0.001022724 0.000891258 0.000000000 6 6 -0.000115275 -0.000079892 0.000222935 7 6 -0.000818922 -0.000012103 0.000245951 8 1 -0.000009867 -0.000073443 -0.000103727 9 1 0.000393519 0.000126066 0.000008345 10 1 -0.000022486 -0.000053444 0.000098460 11 1 0.000168318 0.000057607 0.000024254 12 8 0.001105128 -0.000652713 0.000000000 13 1 -0.000022486 -0.000053444 -0.000098460 14 1 0.000168318 0.000057607 -0.000024253 15 1 -0.000009867 -0.000073443 0.000103727 16 1 0.000393519 0.000126066 -0.000008345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291372 RMS 0.000396818 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.0688885076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.0688885027 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) = -325.916033151 A.U. after 9 cycles Convg = 0.5073D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 58.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13443 -14.32751 -10.27098 -10.22045 -10.22043 Alpha occ. eigenvalues -- -10.18992 -10.18991 -1.03353 -0.91793 -0.76911 Alpha occ. eigenvalues -- -0.76407 -0.63898 -0.61477 -0.53414 -0.50614 Alpha occ. eigenvalues -- -0.46466 -0.45682 -0.44091 -0.42779 -0.41709 Alpha occ. eigenvalues -- -0.39659 -0.36197 -0.35182 -0.35113 -0.33849 Alpha occ. eigenvalues -- -0.23730 -0.23316 Alpha virt. eigenvalues -- -0.01364 0.07984 0.11431 0.12661 0.12853 Alpha virt. eigenvalues -- 0.15269 0.16351 0.16381 0.17567 0.18295 Alpha virt. eigenvalues -- 0.20063 0.22749 0.22915 0.23778 0.26808 Alpha virt. eigenvalues -- 0.32268 0.34817 0.52737 0.52869 0.54015 Alpha virt. eigenvalues -- 0.56208 0.57515 0.59070 0.59597 0.63043 Alpha virt. eigenvalues -- 0.63943 0.67298 0.70777 0.73101 0.74033 Alpha virt. eigenvalues -- 0.76746 0.79244 0.82507 0.83357 0.84061 Alpha virt. eigenvalues -- 0.85423 0.87791 0.89747 0.90974 0.91318 Alpha virt. eigenvalues -- 0.93655 0.96004 0.96058 1.00050 1.05290 Alpha virt. eigenvalues -- 1.10320 1.10482 1.18902 1.25521 1.35082 Alpha virt. eigenvalues -- 1.38165 1.40185 1.46262 1.50410 1.57128 Alpha virt. eigenvalues -- 1.57382 1.69396 1.70321 1.75857 1.78388 Alpha virt. eigenvalues -- 1.80135 1.81950 1.87059 1.88457 1.93380 Alpha virt. eigenvalues -- 1.95629 1.97404 1.99253 2.02459 2.08108 Alpha virt. eigenvalues -- 2.10651 2.16656 2.19645 2.24386 2.29538 Alpha virt. eigenvalues -- 2.33311 2.36299 2.40475 2.41967 2.44898 Alpha virt. eigenvalues -- 2.50500 2.60543 2.62752 2.64663 2.71608 Alpha virt. eigenvalues -- 2.76272 2.78521 2.97848 3.01418 3.90967 Alpha virt. eigenvalues -- 3.99137 4.17106 4.22664 4.38362 4.53825 Alpha virt. eigenvalues -- 4.59307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.460906 0.304779 -0.033621 0.005533 0.000560 0.005533 2 N 0.304779 6.886897 0.314400 -0.052948 -0.015660 -0.052948 3 C -0.033621 0.314400 4.941973 0.324134 -0.017704 -0.003054 4 C 0.005533 -0.052948 0.324134 5.325007 0.334900 -0.141681 5 C 0.000560 -0.015660 -0.017704 0.334900 4.468267 0.334900 6 C 0.005533 -0.052948 -0.003054 -0.141681 0.334900 5.325007 7 C -0.033621 0.314400 -0.050665 -0.003054 -0.017704 0.324134 8 H -0.003896 -0.034270 0.373466 -0.021460 0.002963 -0.000357 9 H -0.003230 -0.051657 0.357659 -0.054769 -0.008053 0.000771 10 H -0.000200 0.003628 -0.026676 0.336437 -0.024765 0.006929 11 H -0.000079 0.003874 -0.032092 0.347333 -0.028506 0.003672 12 O 0.000002 -0.000012 0.001888 -0.079396 0.590435 -0.079396 13 H -0.000200 0.003628 -0.000281 0.006929 -0.024765 0.336437 14 H -0.000079 0.003874 -0.001415 0.003672 -0.028506 0.347333 15 H -0.003896 -0.034270 0.005969 -0.000357 0.002963 -0.021460 16 H -0.003230 -0.051657 -0.009100 0.000771 -0.008053 -0.054769 7 8 9 10 11 12 1 H -0.033621 -0.003896 -0.003230 -0.000200 -0.000079 0.000002 2 N 0.314400 -0.034270 -0.051657 0.003628 0.003874 -0.000012 3 C -0.050665 0.373466 0.357659 -0.026676 -0.032092 0.001888 4 C -0.003054 -0.021460 -0.054769 0.336437 0.347333 -0.079396 5 C -0.017704 0.002963 -0.008053 -0.024765 -0.028506 0.590435 6 C 0.324134 -0.000357 0.000771 0.006929 0.003672 -0.079396 7 C 4.941973 0.005969 -0.009100 -0.000281 -0.001415 0.001888 8 H 0.005969 0.581599 -0.045152 -0.001879 -0.007613 -0.000066 9 H -0.009100 -0.045152 0.674453 0.000918 0.006477 0.000296 10 H -0.000281 -0.001879 0.000918 0.568244 -0.022469 0.003730 11 H -0.001415 -0.007613 0.006477 -0.022469 0.552445 0.000837 12 O 0.001888 -0.000066 0.000296 0.003730 0.000837 8.005227 13 H -0.026676 0.000015 0.000091 -0.000153 -0.000055 0.003730 14 H -0.032092 -0.000022 0.000229 -0.000055 0.001300 0.000837 15 H 0.373466 -0.000244 -0.000168 0.000015 -0.000022 -0.000066 16 H 0.357659 -0.000168 0.014573 0.000091 0.000229 0.000296 13 14 15 16 1 H -0.000200 -0.000079 -0.003896 -0.003230 2 N 0.003628 0.003874 -0.034270 -0.051657 3 C -0.000281 -0.001415 0.005969 -0.009100 4 C 0.006929 0.003672 -0.000357 0.000771 5 C -0.024765 -0.028506 0.002963 -0.008053 6 C 0.336437 0.347333 -0.021460 -0.054769 7 C -0.026676 -0.032092 0.373466 0.357659 8 H 0.000015 -0.000022 -0.000244 -0.000168 9 H 0.000091 0.000229 -0.000168 0.014573 10 H -0.000153 -0.000055 0.000015 0.000091 11 H -0.000055 0.001300 -0.000022 0.000229 12 O 0.003730 0.000837 -0.000066 0.000296 13 H 0.568244 -0.022469 -0.001879 0.000918 14 H -0.022469 0.552445 -0.007613 0.006477 15 H -0.001879 -0.007613 0.581599 -0.045152 16 H 0.000918 0.006477 -0.045152 0.674453 Mulliken atomic charges: 1 1 H 0.304737 2 N -0.542057 3 C -0.144882 4 C -0.331051 5 C 0.438727 6 C -0.331051 7 C -0.144882 8 H 0.151115 9 H 0.116662 10 H 0.156484 11 H 0.176085 12 O -0.450232 13 H 0.156484 14 H 0.176085 15 H 0.151115 16 H 0.116662 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.237320 3 C 0.122895 4 C 0.001518 5 C 0.438727 6 C 0.001518 7 C 0.122895 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.450232 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.109574 2 N -0.512219 3 C 0.405264 4 C -0.074017 5 C 0.732642 6 C -0.074017 7 C 0.405264 8 H -0.045419 9 H -0.113094 10 H -0.020310 11 H 0.005893 12 O -0.646632 13 H -0.020310 14 H 0.005893 15 H -0.045419 16 H -0.113094 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.402645 3 C 0.246751 4 C -0.088434 5 C 0.732642 6 C -0.088434 7 C 0.246751 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.646632 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 722.1224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4897 Y= -2.9547 Z= 0.0000 Tot= 3.3090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2321 YY= -44.4208 ZZ= -39.1986 XY= 4.4919 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9483 YY= -1.1370 ZZ= 4.0852 XY= 4.4919 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0749 YYY= -21.6831 ZZZ= 0.0000 XYY= 12.8510 XXY= -1.9681 XXZ= 0.0000 XZZ= 1.0206 YZZ= 0.2702 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.3614 YYYY= -423.2535 ZZZZ= -328.9125 XXXY= 81.0291 XXXZ= 0.0000 YYYX= 75.3280 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.7282 XXZZ= -78.5433 YYZZ= -125.1391 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.0479 N-N= 3.120688885027D+02 E-N=-1.382466537506D+03 KE= 3.228700504831D+02 Exact polarizability: 52.450 -7.376 61.231 0.000 0.000 62.195 Approx polarizability: 83.008 -13.262 85.056 0.000 0.000 80.375 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000549037 0.000108165 0.000000000 2 7 -0.001232307 0.000031249 0.000000000 3 6 0.000826895 -0.000151903 0.000262613 4 6 0.000045332 0.000263054 0.000337179 5 6 0.001163997 -0.000945577 0.000000000 6 6 0.000045332 0.000263054 -0.000337180 7 6 0.000826895 -0.000151903 -0.000262613 8 1 0.000000277 0.000085126 0.000105675 9 1 -0.000443867 -0.000104694 0.000033310 10 1 0.000046978 0.000068405 -0.000082839 11 1 -0.000119068 -0.000076925 -0.000010171 12 8 -0.001193819 0.000640035 0.000000000 13 1 0.000046978 0.000068405 0.000082839 14 1 -0.000119069 -0.000076925 0.000010171 15 1 0.000000277 0.000085126 -0.000105675 16 1 -0.000443867 -0.000104694 -0.000033310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232307 RMS 0.000417356 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.0688885076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.0688884977 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) = -325.917298952 A.U. after 9 cycles Convg = 0.9360D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 58.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13602 -14.32512 -10.27243 -10.21810 -10.21809 Alpha occ. eigenvalues -- -10.19118 -10.19117 -1.03516 -0.91579 -0.76955 Alpha occ. eigenvalues -- -0.76350 -0.63857 -0.61328 -0.53436 -0.50485 Alpha occ. eigenvalues -- -0.46401 -0.45649 -0.44086 -0.42840 -0.41713 Alpha occ. eigenvalues -- -0.39580 -0.36185 -0.35235 -0.35034 -0.33902 Alpha occ. eigenvalues -- -0.23871 -0.23107 Alpha virt. eigenvalues -- -0.01507 0.08348 0.11227 0.12738 0.13233 Alpha virt. eigenvalues -- 0.15357 0.16371 0.16447 0.17767 0.18173 Alpha virt. eigenvalues -- 0.20268 0.22809 0.22922 0.23753 0.27017 Alpha virt. eigenvalues -- 0.32169 0.34736 0.52868 0.52934 0.53984 Alpha virt. eigenvalues -- 0.56361 0.57586 0.59141 0.59506 0.63080 Alpha virt. eigenvalues -- 0.63947 0.67240 0.70746 0.73050 0.73951 Alpha virt. eigenvalues -- 0.76806 0.79308 0.82603 0.83572 0.84038 Alpha virt. eigenvalues -- 0.85424 0.87724 0.89788 0.90877 0.91518 Alpha virt. eigenvalues -- 0.93644 0.96141 0.96234 0.99904 1.05326 Alpha virt. eigenvalues -- 1.10139 1.10492 1.19011 1.25528 1.35121 Alpha virt. eigenvalues -- 1.38112 1.40229 1.46336 1.50414 1.57190 Alpha virt. eigenvalues -- 1.57456 1.69447 1.70293 1.75812 1.78284 Alpha virt. eigenvalues -- 1.80124 1.81854 1.87088 1.88492 1.93268 Alpha virt. eigenvalues -- 1.95726 1.97470 1.99337 2.02380 2.08202 Alpha virt. eigenvalues -- 2.10699 2.16662 2.19764 2.24429 2.29611 Alpha virt. eigenvalues -- 2.33268 2.36388 2.40503 2.42137 2.44859 Alpha virt. eigenvalues -- 2.50440 2.60528 2.62741 2.64741 2.71685 Alpha virt. eigenvalues -- 2.76222 2.78728 2.97675 3.01283 3.91169 Alpha virt. eigenvalues -- 3.98980 4.17017 4.22750 4.38518 4.53847 Alpha virt. eigenvalues -- 4.59198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.453219 0.306333 -0.033362 0.005516 0.000547 0.005516 2 N 0.306333 6.893944 0.313275 -0.053323 -0.015812 -0.053323 3 C -0.033362 0.313275 4.936881 0.324381 -0.018115 -0.002971 4 C 0.005516 -0.053323 0.324381 5.327586 0.335633 -0.142176 5 C 0.000547 -0.015812 -0.018115 0.335633 4.469519 0.335633 6 C 0.005516 -0.053323 -0.002971 -0.142176 0.335633 5.327586 7 C -0.033362 0.313275 -0.050597 -0.002971 -0.018115 0.324381 8 H -0.003875 -0.034468 0.373398 -0.021990 0.003023 -0.000333 9 H -0.003048 -0.050852 0.362623 -0.054041 -0.008027 0.000731 10 H -0.000196 0.003616 -0.025828 0.336560 -0.024764 0.006918 11 H -0.000082 0.004168 -0.032358 0.343856 -0.029283 0.003679 12 O 0.000002 -0.000011 0.001829 -0.079440 0.590177 -0.079440 13 H -0.000196 0.003616 -0.000294 0.006918 -0.024764 0.336560 14 H -0.000082 0.004168 -0.001436 0.003679 -0.029283 0.343856 15 H -0.003875 -0.034468 0.005927 -0.000333 0.003023 -0.021990 16 H -0.003048 -0.050852 -0.008448 0.000731 -0.008027 -0.054041 7 8 9 10 11 12 1 H -0.033362 -0.003875 -0.003048 -0.000196 -0.000082 0.000002 2 N 0.313275 -0.034468 -0.050852 0.003616 0.004168 -0.000011 3 C -0.050597 0.373398 0.362623 -0.025828 -0.032358 0.001829 4 C -0.002971 -0.021990 -0.054041 0.336560 0.343856 -0.079440 5 C -0.018115 0.003023 -0.008027 -0.024764 -0.029283 0.590177 6 C 0.324381 -0.000333 0.000731 0.006918 0.003679 -0.079440 7 C 4.936881 0.005927 -0.008448 -0.000294 -0.001436 0.001829 8 H 0.005927 0.581171 -0.043642 -0.001876 -0.007723 -0.000065 9 H -0.008448 -0.043642 0.654316 0.000847 0.006512 0.000286 10 H -0.000294 -0.001876 0.000847 0.567096 -0.023352 0.003701 11 H -0.001436 -0.007723 0.006512 -0.023352 0.569215 0.000891 12 O 0.001829 -0.000065 0.000286 0.003701 0.000891 8.007015 13 H -0.025828 0.000015 0.000090 -0.000151 -0.000056 0.003701 14 H -0.032358 -0.000024 0.000233 -0.000056 0.001389 0.000891 15 H 0.373398 -0.000244 -0.000161 0.000015 -0.000024 -0.000065 16 H 0.362623 -0.000161 0.013887 0.000090 0.000233 0.000286 13 14 15 16 1 H -0.000196 -0.000082 -0.003875 -0.003048 2 N 0.003616 0.004168 -0.034468 -0.050852 3 C -0.000294 -0.001436 0.005927 -0.008448 4 C 0.006918 0.003679 -0.000333 0.000731 5 C -0.024764 -0.029283 0.003023 -0.008027 6 C 0.336560 0.343856 -0.021990 -0.054041 7 C -0.025828 -0.032358 0.373398 0.362623 8 H 0.000015 -0.000024 -0.000244 -0.000161 9 H 0.000090 0.000233 -0.000161 0.013887 10 H -0.000151 -0.000056 0.000015 0.000090 11 H -0.000056 0.001389 -0.000024 0.000233 12 O 0.003701 0.000891 -0.000065 0.000286 13 H 0.567096 -0.023352 -0.001876 0.000847 14 H -0.023352 0.569215 -0.007723 0.006512 15 H -0.001876 -0.007723 0.581171 -0.043642 16 H 0.000847 0.006512 -0.043642 0.654316 Mulliken atomic charges: 1 1 H 0.309992 2 N -0.549286 3 C -0.144905 4 C -0.330584 5 C 0.438638 6 C -0.330584 7 C -0.144905 8 H 0.150871 9 H 0.128694 10 H 0.157674 11 H 0.164372 12 O -0.451587 13 H 0.157674 14 H 0.164372 15 H 0.150871 16 H 0.128694 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.239294 3 C 0.134660 4 C -0.008539 5 C 0.438638 6 C -0.008539 7 C 0.134660 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.451587 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.116133 2 N -0.517053 3 C 0.400832 4 C -0.071524 5 C 0.732541 6 C -0.071524 7 C 0.400832 8 H -0.044504 9 H -0.102444 10 H -0.020462 11 H -0.003151 12 O -0.649115 13 H -0.020462 14 H -0.003151 15 H -0.044504 16 H -0.102444 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.400920 3 C 0.253884 4 C -0.095137 5 C 0.732541 6 C -0.095137 7 C 0.253884 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.649115 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 722.0576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2732 Y= -3.2133 Z= 0.0000 Tot= 3.4564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2724 YY= -44.2933 ZZ= -39.1985 XY= 4.5174 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0177 YY= -1.0386 ZZ= 4.0563 XY= 4.5174 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6848 YYY= -23.0080 ZZZ= 0.0000 XYY= 12.6181 XXY= -2.2674 XXZ= 0.0000 XZZ= 0.5818 YZZ= -0.2156 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.5944 YYYY= -422.0697 ZZZZ= -328.8802 XXXY= 81.0443 XXXZ= 0.0000 YYYX= 75.4328 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.5625 XXZZ= -78.6803 YYZZ= -124.8676 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.0608 N-N= 3.120688884977D+02 E-N=-1.382482528845D+03 KE= 3.228702362491D+02 Exact polarizability: 52.409 -7.355 61.201 0.000 0.000 62.147 Approx polarizability: 82.894 -13.237 85.043 0.000 0.000 80.304 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000158827 0.000049692 0.000000000 2 7 -0.000164213 0.000557370 0.000000000 3 6 -0.000090192 -0.000773221 0.000133406 4 6 -0.000193993 0.000255909 0.000315031 5 6 0.001297508 -0.001302680 0.000000000 6 6 -0.000193993 0.000255910 -0.000315032 7 6 -0.000090192 -0.000773221 -0.000133406 8 1 -0.000127406 0.000061831 0.000107632 9 1 0.000150636 0.000125463 -0.000046493 10 1 -0.000060589 0.000011001 -0.000060515 11 1 0.000137871 -0.000051676 0.000082251 12 8 -0.000924779 0.001437002 0.000000000 13 1 -0.000060589 0.000011001 0.000060515 14 1 0.000137871 -0.000051676 -0.000082250 15 1 -0.000127406 0.000061831 -0.000107632 16 1 0.000150636 0.000125463 0.000046493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437002 RMS 0.000421669 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.0688885076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.0688885175 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) = -325.912958286 A.U. after 9 cycles Convg = 0.9548D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 58.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13057 -14.33225 -10.26780 -10.22324 -10.22322 Alpha occ. eigenvalues -- -10.18933 -10.18932 -1.02935 -0.92173 -0.76922 Alpha occ. eigenvalues -- -0.76532 -0.63995 -0.61664 -0.53503 -0.50790 Alpha occ. eigenvalues -- -0.46597 -0.45728 -0.44087 -0.42571 -0.41648 Alpha occ. eigenvalues -- -0.39822 -0.36256 -0.35204 -0.35185 -0.33642 Alpha occ. eigenvalues -- -0.23751 -0.23382 Alpha virt. eigenvalues -- -0.01108 0.07396 0.11253 0.12431 0.12612 Alpha virt. eigenvalues -- 0.15169 0.16231 0.16234 0.17680 0.18017 Alpha virt. eigenvalues -- 0.19718 0.22623 0.22873 0.23761 0.26545 Alpha virt. eigenvalues -- 0.32339 0.35087 0.52532 0.52878 0.53937 Alpha virt. eigenvalues -- 0.55963 0.57359 0.58856 0.59665 0.62972 Alpha virt. eigenvalues -- 0.63920 0.67337 0.70879 0.73224 0.74055 Alpha virt. eigenvalues -- 0.76487 0.79022 0.82452 0.82970 0.84061 Alpha virt. eigenvalues -- 0.85371 0.88270 0.89665 0.90842 0.91023 Alpha virt. eigenvalues -- 0.93484 0.95593 0.95984 1.00320 1.05166 Alpha virt. eigenvalues -- 1.10669 1.10933 1.18724 1.25384 1.34990 Alpha virt. eigenvalues -- 1.38256 1.40094 1.46030 1.50476 1.57072 Alpha virt. eigenvalues -- 1.57277 1.69334 1.70352 1.75986 1.78593 Alpha virt. eigenvalues -- 1.80167 1.82169 1.87044 1.88411 1.93597 Alpha virt. eigenvalues -- 1.95499 1.97272 1.99115 2.02592 2.07993 Alpha virt. eigenvalues -- 2.10563 2.16633 2.19470 2.24305 2.29355 Alpha virt. eigenvalues -- 2.33318 2.36104 2.40406 2.41655 2.44960 Alpha virt. eigenvalues -- 2.50571 2.60566 2.62862 2.64531 2.71454 Alpha virt. eigenvalues -- 2.76353 2.78143 2.98412 3.01700 3.90527 Alpha virt. eigenvalues -- 3.99581 4.17229 4.22524 4.38172 4.53747 Alpha virt. eigenvalues -- 4.59458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.474049 0.302215 -0.034357 0.005627 0.000552 0.005627 2 N 0.302215 6.897416 0.312636 -0.052982 -0.015073 -0.052982 3 C -0.034357 0.312636 4.945644 0.323436 -0.017585 -0.002575 4 C 0.005627 -0.052982 0.323436 5.329601 0.331074 -0.145426 5 C 0.000552 -0.015073 -0.017585 0.331074 4.468417 0.331074 6 C 0.005627 -0.052982 -0.002575 -0.145426 0.331074 5.329601 7 C -0.034357 0.312636 -0.050734 -0.002575 -0.017585 0.323436 8 H -0.003973 -0.035036 0.371315 -0.021657 0.002928 -0.000389 9 H -0.003360 -0.051788 0.360165 -0.053560 -0.007673 0.000788 10 H -0.000201 0.003564 -0.026489 0.338253 -0.023515 0.006856 11 H -0.000092 0.003754 -0.033228 0.346874 -0.028571 0.003950 12 O 0.000002 -0.000011 0.001891 -0.079051 0.592865 -0.079051 13 H -0.000201 0.003564 -0.000262 0.006856 -0.023515 0.338253 14 H -0.000092 0.003754 -0.001438 0.003950 -0.028571 0.346874 15 H -0.003973 -0.035036 0.005993 -0.000389 0.002928 -0.021657 16 H -0.003360 -0.051788 -0.008553 0.000788 -0.007673 -0.053560 7 8 9 10 11 12 1 H -0.034357 -0.003973 -0.003360 -0.000201 -0.000092 0.000002 2 N 0.312636 -0.035036 -0.051788 0.003564 0.003754 -0.000011 3 C -0.050734 0.371315 0.360165 -0.026489 -0.033228 0.001891 4 C -0.002575 -0.021657 -0.053560 0.338253 0.346874 -0.079051 5 C -0.017585 0.002928 -0.007673 -0.023515 -0.028571 0.592865 6 C 0.323436 -0.000389 0.000788 0.006856 0.003950 -0.079051 7 C 4.945644 0.005993 -0.008553 -0.000262 -0.001438 0.001891 8 H 0.005993 0.593705 -0.045504 -0.001901 -0.007683 -0.000067 9 H -0.008553 -0.045504 0.666361 0.000788 0.006455 0.000303 10 H -0.000262 -0.001901 0.000788 0.557139 -0.022235 0.003795 11 H -0.001438 -0.007683 0.006455 -0.022235 0.558822 0.000792 12 O 0.001891 -0.000067 0.000303 0.003795 0.000792 7.988345 13 H -0.026489 0.000015 0.000085 -0.000149 -0.000056 0.003795 14 H -0.033228 -0.000020 0.000223 -0.000056 0.001313 0.000792 15 H 0.371315 -0.000257 -0.000156 0.000015 -0.000020 -0.000067 16 H 0.360165 -0.000156 0.014112 0.000085 0.000223 0.000303 13 14 15 16 1 H -0.000201 -0.000092 -0.003973 -0.003360 2 N 0.003564 0.003754 -0.035036 -0.051788 3 C -0.000262 -0.001438 0.005993 -0.008553 4 C 0.006856 0.003950 -0.000389 0.000788 5 C -0.023515 -0.028571 0.002928 -0.007673 6 C 0.338253 0.346874 -0.021657 -0.053560 7 C -0.026489 -0.033228 0.371315 0.360165 8 H 0.000015 -0.000020 -0.000257 -0.000156 9 H 0.000085 0.000223 -0.000156 0.014112 10 H -0.000149 -0.000056 0.000015 0.000085 11 H -0.000056 0.001313 -0.000020 0.000223 12 O 0.003795 0.000792 -0.000067 0.000303 13 H 0.557139 -0.022235 -0.001901 0.000788 14 H -0.022235 0.558822 -0.007683 0.006455 15 H -0.001901 -0.007683 0.593705 -0.045504 16 H 0.000788 0.006455 -0.045504 0.666361 Mulliken atomic charges: 1 1 H 0.295896 2 N -0.544843 3 C -0.145858 4 C -0.330819 5 C 0.439924 6 C -0.330819 7 C -0.145858 8 H 0.142686 9 H 0.121313 10 H 0.164313 11 H 0.171140 12 O -0.436528 13 H 0.164313 14 H 0.171140 15 H 0.142686 16 H 0.121313 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.248947 3 C 0.118141 4 C 0.004634 5 C 0.439924 6 C 0.004634 7 C 0.118141 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.436528 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.097398 2 N -0.509838 3 C 0.403945 4 C -0.072392 5 C 0.726927 6 C -0.072392 7 C 0.403945 8 H -0.053230 9 H -0.109244 10 H -0.014107 11 H 0.001643 12 O -0.627717 13 H -0.014107 14 H 0.001643 15 H -0.053230 16 H -0.109244 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.412440 3 C 0.241472 4 C -0.084857 5 C 0.726927 6 C -0.084857 7 C 0.241472 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.627717 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 722.1896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2023 Y= -2.6248 Z= 0.0000 Tot= 2.8871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2291 YY= -44.4689 ZZ= -39.2438 XY= 4.4906 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9152 YY= -1.1550 ZZ= 4.0702 XY= 4.4906 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8028 YYY= -19.7064 ZZZ= 0.0000 XYY= 11.8690 XXY= -1.4831 XXZ= 0.0000 XZZ= 0.4231 YZZ= 0.9248 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.3306 YYYY= -424.0952 ZZZZ= -329.1643 XXXY= 80.9051 XXXZ= 0.0000 YYYX= 75.4031 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.5653 XXZZ= -78.7167 YYZZ= -125.5388 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.2595 N-N= 3.120688885175D+02 E-N=-1.382441837803D+03 KE= 3.228699821949D+02 Exact polarizability: 52.428 -7.418 61.337 0.000 0.000 62.119 Approx polarizability: 82.963 -13.356 85.243 0.000 0.000 80.212 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000173699 -0.000109050 0.000000000 2 7 0.000215805 -0.000537232 0.000000000 3 6 0.000079428 0.000591594 -0.000119886 4 6 0.000140727 -0.000052347 -0.000203853 5 6 -0.001155463 0.001238977 0.000000000 6 6 0.000140727 -0.000052347 0.000203853 7 6 0.000079428 0.000591594 0.000119886 8 1 0.000115151 -0.000055607 -0.000107827 9 1 -0.000180563 -0.000105434 0.000090151 10 1 0.000088184 0.000007616 0.000075357 11 1 -0.000108117 0.000030337 -0.000065338 12 8 0.000843736 -0.001425015 0.000000000 13 1 0.000088185 0.000007616 -0.000075357 14 1 -0.000108117 0.000030337 0.000065338 15 1 0.000115151 -0.000055607 0.000107827 16 1 -0.000180563 -0.000105434 -0.000090151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425015 RMS 0.000384055 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. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.0688885076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 312.0688885076 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) = -325.915130169 A.U. after 9 cycles Convg = 0.3008D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 123 NOA= 27 NOB= 27 NVA= 96 NVB= 96 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 58.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13330 -14.32869 -10.27012 -10.22343 -10.21790 Alpha occ. eigenvalues -- -10.19309 -10.18741 -1.03226 -0.91877 -0.76996 Alpha occ. eigenvalues -- -0.76383 -0.63939 -0.61486 -0.53465 -0.50644 Alpha occ. eigenvalues -- -0.46503 -0.45669 -0.44091 -0.42706 -0.41699 Alpha occ. eigenvalues -- -0.39701 -0.36234 -0.35175 -0.35120 -0.33783 Alpha occ. eigenvalues -- -0.23627 -0.23428 Alpha virt. eigenvalues -- -0.01307 0.07865 0.11179 0.12567 0.13017 Alpha virt. eigenvalues -- 0.15160 0.16216 0.16447 0.17730 0.18126 Alpha virt. eigenvalues -- 0.20006 0.22658 0.22969 0.23749 0.26790 Alpha virt. eigenvalues -- 0.32257 0.34910 0.52636 0.52961 0.53963 Alpha virt. eigenvalues -- 0.56138 0.57482 0.59023 0.59586 0.62978 Alpha virt. eigenvalues -- 0.63972 0.67301 0.70804 0.73116 0.74033 Alpha virt. eigenvalues -- 0.76637 0.79167 0.82499 0.83277 0.84052 Alpha virt. eigenvalues -- 0.85399 0.88009 0.89736 0.90879 0.91196 Alpha virt. eigenvalues -- 0.93625 0.95786 0.96179 1.00116 1.05241 Alpha virt. eigenvalues -- 1.10530 1.10588 1.18865 1.25456 1.35054 Alpha virt. eigenvalues -- 1.38185 1.40162 1.46189 1.50442 1.57127 Alpha virt. eigenvalues -- 1.57369 1.69390 1.70324 1.75903 1.78431 Alpha virt. eigenvalues -- 1.80152 1.82007 1.87056 1.88465 1.93425 Alpha virt. eigenvalues -- 1.95615 1.97369 1.99229 2.02486 2.08094 Alpha virt. eigenvalues -- 2.10631 2.16647 2.19616 2.24368 2.29479 Alpha virt. eigenvalues -- 2.33295 2.36244 2.40450 2.41901 2.44909 Alpha virt. eigenvalues -- 2.50507 2.60566 2.62780 2.64637 2.71569 Alpha virt. eigenvalues -- 2.76285 2.78438 2.98043 3.01492 3.90849 Alpha virt. eigenvalues -- 3.99279 4.17116 4.22643 4.38344 4.53791 Alpha virt. eigenvalues -- 4.59334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.463485 0.304360 -0.033783 0.005550 0.000550 0.005595 2 N 0.304360 6.895702 0.310975 -0.052784 -0.015440 -0.053530 3 C -0.033783 0.310975 4.942345 0.324236 -0.018045 -0.002771 4 C 0.005550 -0.052784 0.324236 5.320052 0.337123 -0.143782 5 C 0.000550 -0.015440 -0.018045 0.337123 4.469044 0.329368 6 C 0.005595 -0.053530 -0.002771 -0.143782 0.329368 5.337262 7 C -0.033929 0.314828 -0.050675 -0.002775 -0.017647 0.323843 8 H -0.003909 -0.034357 0.374283 -0.021568 0.002965 -0.000357 9 H -0.003144 -0.051452 0.362941 -0.053412 -0.007789 0.000799 10 H -0.000195 0.003529 -0.025927 0.340622 -0.024441 0.006826 11 H -0.000086 0.003848 -0.032944 0.346308 -0.029303 0.003806 12 O 0.000002 -0.000011 0.001878 -0.078923 0.591585 -0.079593 13 H -0.000202 0.003651 -0.000289 0.006949 -0.023793 0.333968 14 H -0.000088 0.004072 -0.001430 0.003828 -0.028540 0.344454 15 H -0.003938 -0.035137 0.005997 -0.000364 0.002986 -0.022089 16 H -0.003261 -0.051181 -0.008098 0.000715 -0.007912 -0.054212 7 8 9 10 11 12 1 H -0.033929 -0.003909 -0.003144 -0.000195 -0.000086 0.000002 2 N 0.314828 -0.034357 -0.051452 0.003529 0.003848 -0.000011 3 C -0.050675 0.374283 0.362941 -0.025927 -0.032944 0.001878 4 C -0.002775 -0.021568 -0.053412 0.340622 0.346308 -0.078923 5 C -0.017647 0.002965 -0.007789 -0.024441 -0.029303 0.591585 6 C 0.323843 -0.000357 0.000799 0.006826 0.003806 -0.079593 7 C 4.940154 0.005921 -0.008891 -0.000268 -0.001443 0.001841 8 H 0.005921 0.575163 -0.043320 -0.001858 -0.007552 -0.000065 9 H -0.008891 -0.043320 0.655599 0.000727 0.006397 0.000290 10 H -0.000268 -0.001858 0.000727 0.550502 -0.022055 0.003476 11 H -0.001443 -0.007552 0.006397 -0.022055 0.560655 0.000842 12 O 0.001841 -0.000065 0.000290 0.003476 0.000842 7.997626 13 H -0.026394 0.000015 0.000088 -0.000150 -0.000058 0.004033 14 H -0.032649 -0.000022 0.000227 -0.000055 0.001350 0.000842 15 H 0.370289 -0.000250 -0.000157 0.000015 -0.000022 -0.000067 16 H 0.359836 -0.000161 0.014002 0.000086 0.000229 0.000300 13 14 15 16 1 H -0.000202 -0.000088 -0.003938 -0.003261 2 N 0.003651 0.004072 -0.035137 -0.051181 3 C -0.000289 -0.001430 0.005997 -0.008098 4 C 0.006949 0.003828 -0.000364 0.000715 5 C -0.023793 -0.028540 0.002986 -0.007912 6 C 0.333968 0.344454 -0.022089 -0.054212 7 C -0.026394 -0.032649 0.370289 0.359836 8 H 0.000015 -0.000022 -0.000250 -0.000161 9 H 0.000088 0.000227 -0.000157 0.014002 10 H -0.000150 -0.000055 0.000015 0.000086 11 H -0.000058 0.001350 -0.000022 0.000229 12 O 0.004033 0.000842 -0.000067 0.000300 13 H 0.573971 -0.023533 -0.001919 0.000913 14 H -0.023533 0.567331 -0.007856 0.006570 15 H -0.001919 -0.007856 0.599923 -0.045832 16 H 0.000913 0.006570 -0.045832 0.665094 Mulliken atomic charges: 1 1 H 0.302992 2 N -0.547073 3 C -0.148693 4 C -0.331775 5 C 0.439289 6 C -0.329585 7 C -0.142042 8 H 0.155072 9 H 0.127095 10 H 0.169166 11 H 0.170027 12 O -0.444055 13 H 0.152749 14 H 0.165500 15 H 0.138422 16 H 0.122912 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.244080 3 C 0.133474 4 C 0.007417 5 C 0.439289 6 C -0.011337 7 C 0.119292 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.444055 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.106843 2 N -0.513504 3 C 0.399035 4 C -0.074460 5 C 0.729690 6 C -0.069381 7 C 0.405800 8 H -0.041089 9 H -0.102938 10 H -0.010241 11 H 0.001957 12 O -0.638388 13 H -0.024398 14 H -0.003449 15 H -0.056701 16 H -0.108778 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 N -0.406660 3 C 0.255008 4 C -0.082745 5 C 0.729690 6 C -0.097227 7 C 0.240321 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.638388 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 722.1242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2380 Y= -2.9193 Z= -0.2984 Tot= 3.1849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2507 YY= -44.3799 ZZ= -39.2232 XY= 4.5039 XZ= -0.0348 YZ= 0.0724 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9661 YY= -1.0953 ZZ= 4.0614 XY= 4.5039 XZ= -0.0348 YZ= 0.0724 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7432 YYY= -21.3608 ZZZ= -1.7945 XYY= 12.2447 XXY= -1.8754 XXZ= -0.3109 XZZ= 0.5027 YZZ= 0.3550 YYZ= -0.5990 XYZ= 0.1440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.4617 YYYY= -423.0661 ZZZZ= -329.0448 XXXY= 80.9740 XXXZ= -0.0994 YYYX= 75.4140 YYYZ= 0.4153 ZZZX= -0.2133 ZZZY= 0.4564 XXYY= -106.5618 XXZZ= -78.7009 YYZZ= -125.2070 XXYZ= 0.0900 YYXZ= -0.1050 ZZXY= 19.1624 N-N= 3.120688885076D+02 E-N=-1.382462093723D+03 KE= 3.228701192993D+02 Exact polarizability: 52.419 -7.387 61.264 -0.062 0.014 62.139 Approx polarizability: 82.931 -13.296 85.133 -0.142 0.037 80.268 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009049 -0.000011298 -0.000128263 2 7 0.000029771 -0.000003936 0.001101980 3 6 -0.000245747 0.000108774 -0.000765506 4 6 -0.000180398 0.000241053 0.000390292 5 6 0.000060466 -0.000021460 -0.001772667 6 6 0.000138301 -0.000061125 0.000277695 7 6 0.000228247 -0.000271902 -0.000786389 8 1 -0.000142211 0.000159675 0.000213182 9 1 0.000198373 -0.000031039 0.000085620 10 1 0.000167920 -0.000066260 0.000128982 11 1 -0.000021033 0.000017663 -0.000092269 12 8 -0.000032842 -0.000009664 0.001038706 13 1 -0.000146457 0.000086611 0.000133123 14 1 0.000049330 -0.000039203 -0.000104463 15 1 0.000134031 -0.000152180 0.000233620 16 1 -0.000228700 0.000054289 0.000046358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772667 RMS 0.000398331 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.2189008140D-04 Isotropic polarizability= 58.61 Bohr**3. 1 2 3 1 0.524180D+02 2 -0.738536D+01 0.612644D+02 3 0.000000D+00 0.000000D+00 0.621329D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.1384283140D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 7.9287844649D-04 Max difference in off-diagonal hyperpolarizabilities= 5.6839888557D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.164575D+02 K= 2 block: 1 2 1 -0.497296D+01 2 0.168149D+02 -0.360493D+02 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.329149D+02 0.729164D+01 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -18.8812 -12.6778 -0.0010 0.0006 0.0010 13.0152 Low frequencies --- 97.5511 200.7650 336.0814 Diagonal vibrational polarizability: 11.1776601 9.4269123 5.8296643 Diagonal vibrational hyperpolarizability: 74.5990142 -58.6717879 0.0000002 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 -- 97.5507 200.7372 336.0792 Red. masses -- 3.9622 1.9659 2.2302 Frc consts -- 0.0222 0.0467 0.1484 IR Inten -- 3.1835 1.4586 1.6173 Raman Activ -- 0.3382 0.4050 0.4307 Depolar (P) -- 0.7485 0.7500 0.5800 Depolar (U) -- 0.8561 0.8571 0.7341 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 -0.08 0.00 0.00 0.00 0.08 0.32 0.18 0.00 2 7 -0.15 -0.06 0.00 0.00 0.00 0.06 0.10 0.16 0.00 3 6 -0.04 0.07 -0.01 0.14 -0.04 -0.04 -0.11 0.00 0.07 4 6 0.20 0.08 0.02 -0.11 -0.03 -0.03 0.01 -0.01 -0.05 5 6 0.08 0.01 0.00 0.00 0.00 0.02 0.12 -0.01 0.00 6 6 0.20 0.08 -0.02 0.11 0.03 -0.03 0.01 -0.01 0.05 7 6 -0.04 0.07 0.01 -0.14 0.04 -0.04 -0.11 0.00 -0.07 8 1 -0.07 0.01 0.00 0.35 0.07 0.03 -0.35 -0.15 0.00 9 1 -0.10 0.25 -0.06 0.21 -0.21 -0.23 -0.14 0.07 0.39 10 1 0.33 0.18 -0.03 -0.27 -0.14 0.04 -0.09 0.01 0.03 11 1 0.26 -0.07 0.17 -0.19 0.15 -0.18 0.02 -0.12 -0.20 12 8 -0.20 -0.23 0.00 0.00 0.00 0.08 0.02 -0.10 0.00 13 1 0.33 0.18 0.03 0.27 0.14 0.04 -0.09 0.01 -0.03 14 1 0.26 -0.07 -0.17 0.19 -0.15 -0.18 0.02 -0.12 0.20 15 1 -0.07 0.01 0.00 -0.35 -0.07 0.03 -0.35 -0.15 0.00 16 1 -0.10 0.25 0.06 -0.21 0.21 -0.23 -0.14 0.07 -0.39 4 5 6 A' A" A" Frequencies -- 401.1217 436.5533 488.6643 Red. masses -- 2.6722 3.5437 3.4535 Frc consts -- 0.2533 0.3979 0.4859 IR Inten -- 2.3926 8.6474 5.7843 Raman Activ -- 0.8466 1.4585 2.4049 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 1 -0.04 -0.13 0.00 0.00 0.00 0.05 0.00 0.00 -0.13 2 7 0.16 -0.10 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 3 6 -0.02 -0.03 0.12 -0.03 -0.13 -0.13 0.00 0.13 0.05 4 6 0.04 -0.01 0.11 -0.03 -0.14 0.19 -0.10 0.08 0.10 5 6 -0.12 0.08 0.00 0.00 0.00 0.14 0.00 0.00 0.08 6 6 0.04 -0.01 -0.11 0.03 0.14 0.19 0.10 -0.08 0.10 7 6 -0.02 -0.03 -0.12 0.03 0.13 -0.13 0.00 -0.13 0.05 8 1 -0.25 -0.04 -0.01 0.08 0.06 -0.16 -0.01 0.19 0.01 9 1 -0.05 0.03 0.36 0.02 -0.26 -0.22 0.01 0.11 0.04 10 1 0.28 -0.03 -0.06 0.12 0.09 0.19 -0.38 0.03 0.27 11 1 0.09 -0.10 0.35 0.04 -0.26 0.34 -0.19 0.26 -0.16 12 8 -0.08 0.12 0.00 0.00 0.00 -0.10 0.00 0.00 -0.30 13 1 0.28 -0.03 0.06 -0.12 -0.09 0.19 0.38 -0.03 0.27 14 1 0.09 -0.10 -0.35 -0.04 0.26 0.34 0.19 -0.26 -0.16 15 1 -0.25 -0.04 0.01 -0.08 -0.06 -0.16 0.01 -0.19 0.01 16 1 -0.05 0.03 -0.36 -0.02 0.26 -0.22 -0.01 -0.11 0.04 7 8 9 A' A' A' Frequencies -- 506.5942 656.7794 760.1316 Red. masses -- 1.7949 2.7368 3.1282 Frc consts -- 0.2714 0.6956 1.0649 IR Inten -- 17.5247 38.9753 26.3658 Raman Activ -- 0.1210 8.1264 9.2521 Depolar (P) -- 0.6179 0.1814 0.1649 Depolar (U) -- 0.7639 0.3072 0.2832 Atom AN X Y Z X Y Z X Y Z 1 1 0.41 0.22 0.00 0.66 0.09 0.00 0.40 0.06 0.00 2 7 -0.04 0.17 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 3 6 -0.04 -0.02 -0.05 -0.01 -0.12 -0.01 -0.02 0.03 0.10 4 6 0.02 -0.04 0.03 0.04 -0.02 -0.03 -0.07 0.01 0.24 5 6 -0.10 -0.10 0.00 0.11 0.26 0.00 0.15 0.01 0.00 6 6 0.02 -0.04 -0.03 0.04 -0.02 0.03 -0.07 0.01 -0.24 7 6 -0.04 -0.02 0.05 -0.01 -0.12 0.01 -0.02 0.03 -0.10 8 1 0.08 -0.01 0.01 0.16 -0.03 0.04 0.16 0.35 0.06 9 1 -0.01 -0.09 -0.13 0.03 -0.22 -0.18 0.04 -0.12 -0.12 10 1 0.32 0.15 -0.09 0.04 -0.06 -0.06 -0.16 0.01 0.32 11 1 0.11 -0.18 0.38 0.08 -0.22 -0.18 -0.07 -0.05 0.10 12 8 0.04 0.02 0.00 -0.14 0.08 0.00 0.05 -0.09 0.00 13 1 0.32 0.15 0.09 0.04 -0.06 0.06 -0.16 0.01 -0.32 14 1 0.11 -0.18 -0.38 0.08 -0.22 0.18 -0.07 -0.05 -0.10 15 1 0.08 -0.01 -0.01 0.16 -0.03 -0.04 0.16 0.35 -0.06 16 1 -0.01 -0.09 0.13 0.03 -0.22 0.18 0.04 -0.12 0.12 10 11 12 A" A' A' Frequencies -- 785.3545 810.9845 890.9125 Red. masses -- 1.5858 1.6378 2.2435 Frc consts -- 0.5763 0.6346 1.0492 IR Inten -- 8.1726 54.1428 2.3211 Raman Activ -- 0.3964 0.9143 7.5565 Depolar (P) -- 0.7500 0.7104 0.2547 Depolar (U) -- 0.8571 0.8307 0.4060 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.08 0.65 0.07 0.00 0.57 -0.09 0.00 2 7 0.00 0.00 -0.04 -0.13 -0.03 0.00 0.09 -0.14 0.00 3 6 0.04 -0.05 -0.04 0.05 0.00 0.07 -0.04 -0.06 -0.12 4 6 0.12 -0.03 0.01 0.06 0.01 -0.01 -0.03 0.14 0.01 5 6 0.00 0.00 0.10 -0.09 -0.06 0.00 0.01 -0.03 0.00 6 6 -0.12 0.03 0.01 0.06 0.01 0.01 -0.03 0.14 -0.01 7 6 -0.04 0.05 -0.04 0.05 0.00 -0.07 -0.04 -0.06 0.12 8 1 -0.18 -0.23 -0.08 -0.08 -0.17 0.07 -0.18 -0.04 -0.21 9 1 -0.05 0.18 0.12 -0.05 0.26 0.09 -0.06 0.02 0.00 10 1 -0.27 -0.15 0.22 -0.10 -0.19 0.01 -0.04 0.38 0.12 11 1 0.00 0.18 -0.39 -0.04 0.29 -0.07 -0.03 0.15 0.09 12 8 0.00 0.00 0.02 0.01 0.02 0.00 0.03 -0.02 0.00 13 1 0.27 0.15 0.22 -0.10 -0.19 -0.01 -0.04 0.38 -0.12 14 1 0.00 -0.18 -0.39 -0.04 0.29 0.07 -0.03 0.15 -0.09 15 1 0.18 0.23 -0.08 -0.08 -0.17 -0.07 -0.18 -0.04 0.21 16 1 0.05 -0.18 0.12 -0.05 0.26 -0.09 -0.06 0.02 0.00 13 14 15 A" A" A' Frequencies -- 928.0592 996.9615 1021.4434 Red. masses -- 2.3767 1.3170 2.5839 Frc consts -- 1.2061 0.7712 1.5884 IR Inten -- 1.5971 0.4321 6.8376 Raman Activ -- 0.9480 0.5668 2.1704 Depolar (P) -- 0.7500 0.7500 0.7485 Depolar (U) -- 0.8571 0.8571 0.8562 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.32 0.00 0.00 -0.04 0.01 -0.03 0.00 2 7 0.00 0.00 -0.11 0.00 0.00 0.01 -0.06 -0.05 0.00 3 6 0.04 0.13 0.06 -0.09 0.01 0.03 0.03 -0.03 0.16 4 6 0.01 -0.17 0.05 0.07 0.01 -0.01 -0.08 0.12 -0.12 5 6 0.00 0.00 -0.07 0.00 0.00 0.02 0.02 -0.03 0.00 6 6 -0.01 0.17 0.05 -0.07 -0.01 -0.01 -0.08 0.12 0.12 7 6 -0.04 -0.13 0.06 0.09 -0.01 0.03 0.03 -0.03 -0.16 8 1 -0.02 0.27 -0.05 0.25 0.25 0.12 0.21 -0.03 0.27 9 1 0.02 0.17 0.00 0.01 -0.22 -0.27 0.10 -0.26 0.09 10 1 0.02 -0.51 -0.11 -0.10 0.01 0.10 0.20 0.29 -0.24 11 1 -0.02 -0.08 0.00 0.10 -0.26 -0.36 0.03 -0.12 0.19 12 8 0.00 0.00 0.04 0.00 0.00 0.01 0.05 -0.05 0.00 13 1 -0.02 0.51 -0.11 0.10 -0.01 0.10 0.20 0.29 0.24 14 1 0.02 0.08 0.00 -0.10 0.26 -0.36 0.03 -0.12 -0.19 15 1 0.02 -0.27 -0.05 -0.25 -0.25 0.12 0.21 -0.03 -0.27 16 1 -0.02 -0.17 0.00 -0.01 0.22 -0.27 0.10 -0.26 -0.09 16 17 18 A' A' A" Frequencies -- 1056.2134 1134.0465 1137.2303 Red. masses -- 1.6239 2.2891 3.1553 Frc consts -- 1.0674 1.7345 2.4043 IR Inten -- 4.7345 4.9973 1.4507 Raman Activ -- 9.3400 1.2194 1.1420 Depolar (P) -- 0.7257 0.0381 0.7500 Depolar (U) -- 0.8411 0.0734 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 -0.06 0.00 -0.05 -0.03 0.00 0.00 0.00 -0.13 2 7 0.04 -0.11 0.00 0.08 0.00 0.00 0.00 0.00 0.17 3 6 -0.03 0.11 0.00 -0.12 -0.03 0.06 0.02 0.15 -0.10 4 6 -0.03 -0.04 -0.06 0.13 0.07 -0.01 -0.04 -0.11 -0.09 5 6 0.00 -0.01 0.00 -0.13 -0.10 0.00 0.00 0.00 0.21 6 6 -0.03 -0.04 0.06 0.13 0.07 0.01 0.04 0.11 -0.09 7 6 -0.03 0.11 0.00 -0.12 -0.03 -0.06 -0.02 -0.15 -0.10 8 1 -0.05 0.41 -0.15 0.20 0.27 0.11 -0.05 -0.22 0.03 9 1 -0.01 0.08 -0.09 -0.01 -0.29 -0.25 0.03 0.13 0.14 10 1 0.13 -0.20 -0.24 -0.15 -0.07 0.12 0.07 0.26 0.00 11 1 0.03 -0.22 -0.02 0.09 0.04 -0.34 0.08 -0.47 -0.07 12 8 0.01 -0.01 0.00 0.01 0.04 0.00 0.00 0.00 -0.02 13 1 0.13 -0.20 0.24 -0.15 -0.07 -0.12 -0.07 -0.26 0.00 14 1 0.03 -0.22 0.02 0.09 0.04 0.34 -0.08 0.47 -0.07 15 1 -0.05 0.41 0.15 0.20 0.27 -0.11 0.05 0.22 0.03 16 1 -0.01 0.08 0.09 -0.01 -0.29 0.25 -0.03 -0.13 0.14 19 20 21 A" A" A' Frequencies -- 1169.6777 1197.2325 1256.9152 Red. masses -- 1.7988 1.1999 1.2516 Frc consts -- 1.4500 1.0133 1.1650 IR Inten -- 13.8167 25.5529 6.1867 Raman Activ -- 8.0306 6.9145 8.2358 Depolar (P) -- 0.7500 0.7500 0.7133 Depolar (U) -- 0.8571 0.8571 0.8327 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.43 0.00 0.00 0.33 0.05 0.00 0.00 2 7 0.00 0.00 0.15 0.00 0.00 0.07 -0.05 -0.02 0.00 3 6 -0.10 0.03 -0.09 0.02 0.00 -0.04 0.06 0.04 0.00 4 6 0.01 -0.04 0.03 0.00 0.03 0.03 0.01 -0.02 0.00 5 6 0.00 0.00 -0.06 0.00 0.00 -0.06 -0.06 -0.05 0.00 6 6 -0.01 0.04 0.03 0.00 -0.03 0.03 0.01 -0.02 0.00 7 6 0.10 -0.03 -0.09 -0.02 0.00 -0.04 0.06 0.04 0.00 8 1 0.04 0.05 -0.01 -0.22 0.36 -0.36 -0.05 0.00 -0.05 9 1 -0.17 0.29 -0.35 0.07 -0.12 0.24 0.08 -0.04 0.20 10 1 -0.02 -0.18 -0.01 0.00 -0.04 0.00 -0.13 0.32 0.24 11 1 -0.08 0.29 0.11 0.04 -0.18 -0.15 0.12 -0.43 -0.23 12 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.04 0.00 13 1 0.02 0.18 -0.01 0.00 0.04 0.00 -0.13 0.32 -0.24 14 1 0.08 -0.29 0.11 -0.04 0.18 -0.15 0.12 -0.43 0.23 15 1 -0.04 -0.05 -0.01 0.22 -0.36 -0.36 -0.05 0.00 0.05 16 1 0.17 -0.29 -0.35 -0.07 0.12 0.24 0.08 -0.04 -0.20 22 23 24 A" A' A" Frequencies -- 1263.5382 1311.9151 1340.7057 Red. masses -- 1.6397 1.3783 1.2793 Frc consts -- 1.5424 1.3976 1.3548 IR Inten -- 30.5780 0.6778 2.2789 Raman Activ -- 0.2928 12.9915 1.5457 Depolar (P) -- 0.7500 0.7485 0.7500 Depolar (U) -- 0.8571 0.8561 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.20 -0.11 0.04 0.00 0.00 0.00 -0.18 2 7 0.00 0.00 -0.02 -0.08 0.04 0.00 0.00 0.00 0.03 3 6 -0.02 -0.02 0.00 0.04 -0.05 -0.03 -0.05 0.03 -0.01 4 6 -0.01 0.07 -0.03 0.01 0.07 0.03 0.05 -0.05 -0.05 5 6 0.00 0.00 0.20 -0.02 -0.02 0.00 0.00 0.00 0.05 6 6 0.01 -0.07 -0.03 0.01 0.07 -0.03 -0.05 0.05 -0.05 7 6 0.02 0.02 0.00 0.04 -0.05 0.03 0.05 -0.03 -0.01 8 1 -0.01 0.05 -0.03 -0.19 0.22 -0.29 -0.01 0.14 -0.05 9 1 -0.01 -0.05 -0.04 0.10 -0.28 0.30 0.12 -0.43 0.21 10 1 0.19 -0.49 -0.41 0.07 -0.29 -0.17 0.02 0.04 0.02 11 1 0.01 0.01 -0.02 0.03 -0.03 -0.09 -0.08 0.42 0.14 12 8 0.00 0.00 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 13 1 -0.19 0.49 -0.41 0.07 -0.29 0.17 -0.02 -0.04 0.02 14 1 -0.01 -0.01 -0.02 0.03 -0.03 0.09 0.08 -0.42 0.14 15 1 0.01 -0.05 -0.03 -0.19 0.22 0.29 0.01 -0.14 -0.05 16 1 0.01 0.05 -0.04 0.10 -0.28 -0.30 -0.12 0.43 0.21 25 26 27 A' A" A' Frequencies -- 1361.6647 1375.0865 1439.1723 Red. masses -- 1.3384 1.6298 1.4520 Frc consts -- 1.4621 1.8157 1.7719 IR Inten -- 2.5004 57.1654 17.4027 Raman Activ -- 10.2955 4.6222 3.6517 Depolar (P) -- 0.6807 0.7500 0.5863 Depolar (U) -- 0.8100 0.8571 0.7392 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.00 0.00 0.30 0.15 -0.04 0.00 2 7 0.04 0.00 0.00 0.00 0.00 -0.04 0.00 -0.06 0.00 3 6 0.01 -0.01 -0.02 0.03 -0.04 0.09 -0.04 0.11 -0.05 4 6 -0.04 0.09 0.06 0.00 -0.05 -0.10 0.01 -0.01 0.03 5 6 -0.02 -0.02 0.00 0.00 0.00 0.10 0.00 0.01 0.00 6 6 -0.04 0.09 -0.06 0.00 0.05 -0.10 0.01 -0.01 -0.03 7 6 0.01 -0.01 0.02 -0.03 0.04 0.09 -0.04 0.11 0.05 8 1 0.07 -0.28 0.15 -0.08 0.39 -0.18 0.05 -0.37 0.22 9 1 -0.08 0.25 -0.15 -0.09 0.28 -0.19 0.15 -0.46 0.17 10 1 0.03 -0.28 -0.14 -0.02 0.30 0.07 0.02 -0.13 -0.03 11 1 0.08 -0.39 -0.16 -0.02 0.09 0.11 -0.02 0.07 0.00 12 8 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 13 1 0.03 -0.28 0.14 0.02 -0.30 0.07 0.02 -0.13 0.03 14 1 0.08 -0.39 0.16 0.02 -0.09 0.11 -0.02 0.07 0.00 15 1 0.07 -0.28 -0.15 0.08 -0.39 -0.18 0.05 -0.37 -0.22 16 1 -0.08 0.25 0.15 0.09 -0.28 -0.19 0.15 -0.46 -0.17 28 29 30 A" A' A" Frequencies -- 1479.0442 1491.1746 1494.5074 Red. masses -- 1.1051 1.0907 1.2706 Frc consts -- 1.4244 1.4289 1.6720 IR Inten -- 10.0101 9.3093 0.7655 Raman Activ -- 11.4470 3.7656 12.3786 Depolar (P) -- 0.7500 0.6832 0.7500 Depolar (U) -- 0.8571 0.8118 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.24 -0.01 0.00 0.00 0.00 0.00 0.81 2 7 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.11 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 -0.02 -0.03 0.05 0.02 0.03 -0.05 -0.01 -0.03 0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 6 6 0.02 0.03 0.05 0.02 0.03 0.05 0.01 0.03 0.01 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 8 1 -0.01 0.04 -0.03 -0.03 0.00 -0.03 0.16 -0.10 0.18 9 1 -0.03 0.07 -0.04 0.01 -0.04 -0.02 0.05 -0.08 0.18 10 1 0.41 0.20 -0.17 -0.42 -0.22 0.16 0.12 0.13 -0.01 11 1 -0.13 0.18 -0.41 0.13 -0.16 0.45 -0.05 0.05 -0.12 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.41 -0.20 -0.17 -0.42 -0.22 -0.16 -0.12 -0.13 -0.01 14 1 0.13 -0.18 -0.41 0.13 -0.16 -0.45 0.05 -0.05 -0.12 15 1 0.01 -0.04 -0.03 -0.03 0.00 0.03 -0.16 0.10 0.18 16 1 0.03 -0.07 -0.04 0.01 -0.04 0.02 -0.05 0.08 0.18 31 32 33 A" A' A' Frequencies -- 1529.4916 1539.9812 1820.5587 Red. masses -- 1.1015 1.1005 11.0800 Frc consts -- 1.5182 1.5377 21.6372 IR Inten -- 0.2469 2.2641 186.6431 Raman Activ -- 16.0512 9.4004 11.2012 Depolar (P) -- 0.7500 0.5678 0.4777 Depolar (U) -- 0.8571 0.7243 0.6465 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.14 0.03 -0.01 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.05 0.04 -0.03 -0.02 -0.05 0.01 -0.01 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.04 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.51 0.56 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.04 0.01 7 6 -0.02 -0.05 0.04 -0.03 -0.02 0.05 0.01 -0.01 0.01 8 1 -0.41 -0.22 -0.11 0.44 0.17 0.15 0.02 0.02 -0.02 9 1 0.12 -0.26 -0.41 -0.10 0.18 0.45 -0.02 0.05 0.01 10 1 0.03 0.03 0.00 -0.03 -0.04 0.00 -0.13 0.16 0.16 11 1 -0.01 0.01 -0.03 0.00 0.01 0.03 0.03 -0.09 -0.07 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.33 -0.37 0.00 13 1 -0.03 -0.03 0.00 -0.03 -0.04 0.00 -0.13 0.16 -0.16 14 1 0.01 -0.01 -0.03 0.00 0.01 -0.03 0.03 -0.09 0.07 15 1 0.41 0.22 -0.11 0.44 0.17 -0.15 0.02 0.02 0.02 16 1 -0.12 0.26 -0.41 -0.10 0.18 -0.45 -0.02 0.05 -0.01 34 35 36 A" A' A" Frequencies -- 2932.1586 2936.7738 3044.3215 Red. masses -- 1.0748 1.0728 1.0653 Frc consts -- 5.4445 5.4512 5.8172 IR Inten -- 26.8444 135.2982 0.3012 Raman Activ -- 14.0251 169.9759 14.9528 Depolar (P) -- 0.7500 0.2247 0.7500 Depolar (U) -- 0.8571 0.3669 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.02 0.00 0.05 0.02 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.02 7 6 0.05 0.02 0.00 0.05 0.02 0.00 0.00 0.00 -0.01 8 1 -0.05 0.02 0.06 0.05 -0.02 -0.06 -0.04 0.03 0.07 9 1 0.66 0.23 0.00 -0.66 -0.23 -0.02 0.02 0.00 0.00 10 1 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.14 0.07 -0.18 11 1 -0.03 -0.01 0.00 0.04 0.01 0.00 0.62 0.20 -0.07 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.14 -0.07 -0.18 14 1 0.03 0.01 0.00 0.04 0.01 0.00 -0.62 -0.20 -0.07 15 1 0.05 -0.02 0.06 0.05 -0.02 0.06 0.04 -0.03 0.07 16 1 -0.66 -0.23 0.00 -0.66 -0.23 0.02 -0.02 0.00 0.00 37 38 39 A' A" A' Frequencies -- 3049.4135 3087.9275 3089.3677 Red. masses -- 1.0656 1.0887 1.0894 Frc consts -- 5.8383 6.1163 6.1262 IR Inten -- 21.3476 51.5194 26.4833 Raman Activ -- 120.6795 86.6929 152.7901 Depolar (P) -- 0.1636 0.7500 0.1397 Depolar (U) -- 0.2811 0.8571 0.2452 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.03 -0.02 -0.05 0.03 -0.02 -0.05 4 6 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.00 0.00 0.01 -0.03 0.02 -0.05 0.03 -0.02 0.05 8 1 -0.05 0.04 0.08 -0.33 0.26 0.55 -0.33 0.26 0.55 9 1 0.02 0.01 0.00 -0.06 -0.03 -0.01 -0.06 -0.03 -0.01 10 1 -0.14 0.08 -0.19 0.02 -0.01 0.02 0.01 -0.01 0.02 11 1 0.62 0.19 -0.07 -0.07 -0.02 0.01 -0.09 -0.03 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.14 0.08 0.19 -0.02 0.01 0.02 0.01 -0.01 -0.02 14 1 0.62 0.19 0.07 0.07 0.02 0.01 -0.09 -0.03 -0.01 15 1 -0.05 0.04 -0.08 0.33 -0.26 0.55 -0.33 0.26 -0.55 16 1 0.02 0.01 0.00 0.06 0.03 -0.01 -0.06 -0.03 0.01 40 41 42 A" A' A' Frequencies -- 3126.3698 3127.3960 3504.5374 Red. masses -- 1.0975 1.0985 1.0747 Frc consts -- 6.3202 6.3300 7.7768 IR Inten -- 19.6279 13.8908 0.4021 Raman Activ -- 70.9236 96.5605 145.6143 Depolar (P) -- 0.7500 0.3427 0.2879 Depolar (U) -- 0.8571 0.5105 0.4471 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.99 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.01 -0.04 -0.05 0.01 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 -0.01 -0.04 -0.05 0.01 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 9 1 0.02 0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 10 1 0.36 -0.22 0.52 0.36 -0.22 0.51 0.00 0.00 0.00 11 1 0.21 0.07 -0.03 0.22 0.07 -0.03 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.36 0.22 0.52 0.36 -0.22 -0.51 0.00 0.00 0.00 14 1 -0.21 -0.07 -0.03 0.22 0.07 0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 16 1 -0.02 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 7 and mass 14.00307 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 99.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 407.71186 721.246571024.94201 X -0.40584 0.00000 0.91395 Y 0.91395 0.00000 0.40584 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21244 0.12009 0.08451 Rotational constants (GHZ): 4.42651 2.50225 1.76082 Zero-point vibrational energy 368535.6 (Joules/Mol) 88.08213 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 140.35 288.82 483.54 577.12 628.10 (Kelvin) 703.08 728.88 944.96 1093.66 1129.95 1166.82 1281.82 1335.27 1434.40 1469.63 1519.65 1631.64 1636.22 1682.90 1722.55 1808.42 1817.95 1887.55 1928.97 1959.13 1978.44 2070.65 2128.01 2145.46 2150.26 2200.59 2215.69 2619.37 4218.72 4225.36 4380.09 4387.42 4442.83 4444.91 4498.14 4499.62 5042.24 Zero-point correction= 0.140368 (Hartree/Particle) Thermal correction to Energy= 0.146671 Thermal correction to Enthalpy= 0.147615 Thermal correction to Gibbs Free Energy= 0.110151 Sum of electronic and zero-point Energies= -325.774651 Sum of electronic and thermal Energies= -325.768348 Sum of electronic and thermal Enthalpies= -325.767404 Sum of electronic and thermal Free Energies= -325.804868 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.038 23.957 78.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.690 Rotational 0.889 2.981 27.202 Vibrational 90.260 17.996 11.958 Vibration 1 0.603 1.951 3.503 Vibration 2 0.638 1.839 2.126 Vibration 3 0.717 1.603 1.231 Vibration 4 0.767 1.468 0.959 Vibration 5 0.797 1.391 0.838 Vibration 6 0.845 1.275 0.687 Vibration 7 0.862 1.235 0.642 Q Log10(Q) Ln(Q) Total Bot 0.215807D-50 -50.665934 -116.662625 Total V=0 0.791851D+14 13.898643 32.002809 Vib (Bot) 0.283330D-63 -63.547707 -146.324003 Vib (Bot) 1 0.210479D+01 0.323209 0.744216 Vib (Bot) 2 0.993035D+00 -0.003036 -0.006990 Vib (Bot) 3 0.553867D+00 -0.256594 -0.590830 Vib (Bot) 4 0.443980D+00 -0.352637 -0.811976 Vib (Bot) 5 0.397075D+00 -0.401128 -0.923630 Vib (Bot) 6 0.339700D+00 -0.468905 -1.079693 Vib (Bot) 7 0.322524D+00 -0.491438 -1.131578 Vib (V=0) 0.103961D+02 1.016871 2.341431 Vib (V=0) 1 0.266336D+01 0.425430 0.979590 Vib (V=0) 2 0.161181D+01 0.207313 0.477357 Vib (V=0) 3 0.124617D+01 0.095577 0.220074 Vib (V=0) 4 0.116867D+01 0.067691 0.155865 Vib (V=0) 5 0.113849D+01 0.056329 0.129702 Vib (V=0) 6 0.110448D+01 0.043158 0.099375 Vib (V=0) 7 0.109500D+01 0.039413 0.090752 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387577D+08 7.588358 17.472840 Rotational 0.196524D+06 5.293415 12.188538 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004815 0.000008827 -0.000009307 2 7 -0.000012437 -0.000022798 -0.000005841 3 6 -0.000000588 0.000010629 -0.000084225 4 6 -0.000037431 0.000045503 0.000096184 5 6 -0.000030804 -0.000056461 -0.000029511 6 6 0.000058537 -0.000006849 0.000096174 7 6 0.000009243 0.000005266 -0.000084226 8 1 0.000001385 0.000007687 0.000007723 9 1 -0.000013394 0.000021181 0.000013344 10 1 -0.000015705 -0.000009065 0.000005911 11 1 -0.000013087 -0.000006445 -0.000012659 12 8 0.000016147 0.000029601 -0.000007880 13 1 0.000000880 -0.000018112 0.000005909 14 1 0.000001663 -0.000014491 -0.000012660 15 1 0.000005715 0.000005325 0.000007722 16 1 0.000025061 0.000000203 0.000013340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096184 RMS 0.000032368 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000005( 1) 0.000009( 17) -0.000009( 33) 2 N -0.000012( 2) -0.000023( 18) -0.000006( 34) 3 C -0.000001( 3) 0.000011( 19) -0.000084( 35) 4 C -0.000037( 4) 0.000046( 20) 0.000096( 36) 5 C -0.000031( 5) -0.000056( 21) -0.000030( 37) 6 C 0.000059( 6) -0.000007( 22) 0.000096( 38) 7 C 0.000009( 7) 0.000005( 23) -0.000084( 39) 8 H 0.000001( 8) 0.000008( 24) 0.000008( 40) 9 H -0.000013( 9) 0.000021( 25) 0.000013( 41) 10 H -0.000016( 10) -0.000009( 26) 0.000006( 42) 11 H -0.000013( 11) -0.000006( 27) -0.000013( 43) 12 O 0.000016( 12) 0.000030( 28) -0.000008( 44) 13 H 0.000001( 13) -0.000018( 29) 0.000006( 45) 14 H 0.000002( 14) -0.000014( 30) -0.000013( 46) 15 H 0.000006( 15) 0.000005( 31) 0.000008( 47) 16 H 0.000025( 16) 0.000000( 32) 0.000013( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000096184 RMS 0.000032368 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 --- 0.00188 0.00296 0.00870 0.01585 0.02021 Eigenvalues --- 0.02198 0.03986 0.04389 0.04760 0.05043 Eigenvalues --- 0.05240 0.05413 0.06057 0.06358 0.06928 Eigenvalues --- 0.07920 0.09115 0.10546 0.10794 0.11495 Eigenvalues --- 0.14303 0.15732 0.17372 0.20277 0.25273 Eigenvalues --- 0.25813 0.28805 0.36132 0.40491 0.50310 Eigenvalues --- 0.54582 0.63419 0.65742 0.68624 0.76838 Eigenvalues --- 0.78744 0.84635 0.86014 0.88715 0.89118 Eigenvalues --- 1.02536 1.67773 Angle between quadratic step and forces= 76.69 degrees. Linear search not attempted -- first point. TrRot= 0.000418 0.000766 -0.000613 -2.070192 -0.000598 2.070192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.75124 0.00000 0.00000 0.00234 0.00137 -0.74987 Y1 -1.37623 0.00001 0.00000 0.00428 0.00252 -1.37371 Z1 -4.82063 -0.00001 0.00000 -0.00114 -0.00081 -4.82144 X2 -0.70698 -0.00001 0.00000 0.00069 0.00028 -0.70669 Y2 -1.29544 -0.00002 0.00000 0.00127 0.00052 -1.29492 Z2 -2.89991 -0.00001 0.00000 -0.00093 -0.00066 -2.90057 X3 1.91406 0.00000 0.00000 0.00005 -0.00011 1.91395 Y3 -1.26516 0.00001 0.00000 0.00041 0.00011 -1.26504 Z3 -2.02304 -0.00008 0.00000 0.00115 0.00065 -2.02239 X4 1.96182 -0.00004 0.00000 -0.00247 -0.00180 1.96002 Y4 -1.46590 0.00005 0.00000 -0.00267 -0.00144 -1.46735 Z4 0.87948 0.00010 0.00000 0.00147 0.00106 0.88055 X5 0.29997 -0.00003 0.00000 0.00008 0.00110 0.30107 Y5 0.54949 -0.00006 0.00000 0.00016 0.00202 0.55151 Z5 2.09234 -0.00003 0.00000 -0.00065 -0.00163 2.09071 X6 -2.29439 0.00006 0.00000 -0.00091 -0.00024 -2.29463 Y6 0.85593 -0.00001 0.00000 -0.00352 -0.00229 0.85364 Z6 0.87991 0.00010 0.00000 0.00147 0.00106 0.88098 X7 -2.10020 0.00001 0.00000 0.00032 0.00015 -2.10004 Y7 0.92469 0.00001 0.00000 0.00026 -0.00003 0.92466 Z7 -2.02264 -0.00008 0.00000 0.00115 0.00065 -2.02199 X8 2.91619 0.00000 0.00000 0.00098 0.00058 2.91677 Y8 -2.87376 0.00001 0.00000 0.00143 0.00070 -2.87306 Z8 -2.85565 0.00001 0.00000 0.00038 0.00044 -2.85521 X9 2.93700 -0.00001 0.00000 0.00017 -0.00015 2.93684 Y9 0.46853 0.00002 0.00000 0.00139 0.00080 0.46933 Z9 -2.59635 0.00001 0.00000 0.00437 0.00267 -2.59368 X10 3.87983 -0.00002 0.00000 -0.00278 -0.00190 3.87794 Y10 -1.29695 -0.00001 0.00000 -0.00636 -0.00474 -1.30169 Z10 1.63113 0.00001 0.00000 0.00294 0.00190 1.63303 X11 1.20224 -0.00001 0.00000 -0.00634 -0.00551 1.19673 Y11 -3.32227 -0.00001 0.00000 -0.00190 -0.00039 -3.32267 Z11 1.41751 -0.00001 0.00000 -0.00150 -0.00071 1.41680 X12 0.98792 0.00002 0.00000 0.00397 0.00550 0.99342 Y12 1.81027 0.00003 0.00000 0.00728 0.01008 1.82034 Z12 3.88601 -0.00001 0.00000 -0.00708 -0.00893 3.87708 X13 -3.19047 0.00000 0.00000 -0.00384 -0.00296 -3.19343 Y13 2.56003 -0.00002 0.00000 -0.00578 -0.00416 2.55587 Z13 1.63184 0.00001 0.00000 0.00294 0.00190 1.63374 X14 -3.44400 0.00000 0.00000 0.00183 0.00265 -3.44135 Y14 -0.78766 -0.00001 0.00000 -0.00636 -0.00485 -0.79251 Z14 1.41797 -0.00001 0.00000 -0.00150 -0.00071 1.41726 X15 -3.99534 0.00001 0.00000 0.00067 0.00028 -3.99506 Y15 0.89660 0.00001 0.00000 0.00160 0.00087 0.89747 Z15 -2.85496 0.00001 0.00000 0.00038 0.00044 -2.85451 X16 -1.19630 0.00003 0.00000 0.00108 0.00075 -1.19555 Y16 2.72332 0.00000 0.00000 0.00090 0.00030 2.72363 Z16 -2.59594 0.00001 0.00000 0.00437 0.00267 -2.59327 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.010076 0.001800 NO RMS Displacement 0.002821 0.001200 NO Predicted change in Energy=-4.090926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H9N1O1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||4-Piperidone||0,1|H,-0.39754008 9,-0.7282686769,-2.5509662739|N,-0.3741157469,-0.6855162835,-1.5345662 943|C,1.0128779262,-0.6694919415,-1.0705461612|C,1.0381491035,-0.77572 34521,0.4654033968|C,0.1587347365,0.2907758204,1.1072187313|C,-1.21413 93878,0.45294068,0.4656297289|C,-1.1113762226,0.4893271397,-1.07033269 53|H,1.54318057,-1.5207296557,-1.5111448875|H,1.5541921705,0.247937282 2,-1.3739318958|H,2.0531198829,-0.6863151736,0.8631563076|H,0.63619868 46,-1.7580720134,0.7501113304|O,0.5227866169,0.9579516677,2.056387175| H,-1.6883246161,1.3547105102,0.8635322847|H,-1.8224876493,-0.416814122 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IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 43 minutes 13.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 07:35:15 2010.