Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4876. 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; ----------- Succinimide ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.52909 -0.79978 -0.00001 C 0.86431 -0.82914 -0.00014 C 1.33701 0.62591 -0.00004 H 1.96786 0.78922 -0.87928 H 1.96771 0.78907 0.87934 C 0.05304 1.47531 -0.00003 H -0.04331 2.11992 -0.87917 H -0.04362 2.11943 0.87945 C -1.10117 0.47111 -0.00069 O -2.28915 0.70271 0.00041 H -1.08821 -1.64494 0.00048 O 1.54216 -1.83188 0.00017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.529094 -0.799785 -0.000011 2 6 0 0.864311 -0.829143 -0.000142 3 6 0 1.337013 0.625910 -0.000039 4 1 0 1.967856 0.789216 -0.879284 5 1 0 1.967707 0.789069 0.879342 6 6 0 0.053042 1.475315 -0.000028 7 1 0 -0.043310 2.119922 -0.879174 8 1 0 -0.043623 2.119428 0.879453 9 6 0 -1.101166 0.471110 -0.000691 10 8 0 -2.289151 0.702708 0.000409 11 1 0 -1.088205 -1.644941 0.000480 12 8 0 1.542156 -1.831876 0.000173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.393714 0.000000 3 C 2.348395 1.529911 0.000000 4 H 3.087524 2.147042 1.094397 0.000000 5 H 3.087351 2.146995 1.094399 1.758627 0.000000 6 C 2.348395 2.443089 1.539503 2.215928 2.215890 7 H 3.087654 3.208343 2.215907 2.411550 2.984584 8 H 3.087222 3.208130 2.215910 2.984739 2.411494 9 C 1.393715 2.356641 2.443088 3.208117 3.208355 10 O 2.314149 3.505837 3.626977 4.347811 4.347508 11 H 1.013358 2.116092 3.322415 4.004824 4.004423 12 O 2.314150 1.210350 2.466332 2.797282 2.797032 6 7 8 9 10 6 C 0.000000 7 H 1.094395 0.000000 8 H 1.094400 1.758627 0.000000 9 C 1.529910 2.146946 2.147092 0.000000 10 O 2.466332 2.797493 2.796821 1.210350 0.000000 11 H 3.322415 4.004971 4.004274 2.116090 2.636992 12 O 3.626978 4.347834 4.347485 3.505838 4.593804 11 12 11 H 0.000000 12 O 2.636995 0.000000 Stoichiometry C4H5NO2 Framework group C1[X(C4H5NO2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.958956 -0.000011 2 6 0 -1.178321 0.214644 -0.000142 3 6 0 -0.769751 -1.259702 -0.000039 4 1 0 -1.205783 -1.743963 -0.879284 5 1 0 -1.205739 -1.743759 0.879342 6 6 0 0.769751 -1.259702 -0.000028 7 1 0 1.205767 -1.744154 -0.879174 8 1 0 1.205755 -1.743569 0.879453 9 6 0 1.178321 0.214644 -0.000691 10 8 0 2.296901 0.676946 0.000409 11 1 0 0.000002 1.972313 0.000480 12 8 0 -2.296902 0.676946 0.000173 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8918997 2.2432230 1.6578895 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 0.000000000000 1.812164059742 -0.000020631643 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N1 Shell 2 SP 3 bf 2 - 5 0.000000000000 1.812164059742 -0.000020631643 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N1 Shell 3 SP 1 bf 6 - 9 0.000000000000 1.812164059742 -0.000020631643 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 0.000000000000 1.812164059742 -0.000020631643 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.226703070193 0.405619183459 -0.000267672536 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.226703070193 0.405619183459 -0.000267672536 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.226703070193 0.405619183459 -0.000267672536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.226703070193 0.405619183459 -0.000267672536 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.454619000464 -2.380491967220 -0.000073908881 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.454619000464 -2.380491967220 -0.000073908881 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.454619000464 -2.380491967220 -0.000073908881 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.454619000464 -2.380491967220 -0.000073908881 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -2.278598845573 -3.295612962541 -1.661606673859 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -2.278598845573 -3.295612962541 -1.661606673859 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -2.278516624545 -3.295226879300 1.661716272550 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -2.278516624545 -3.295226879300 1.661716272550 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.454619504536 -2.380491947331 -0.000053037612 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 18 SP 3 bf 51 - 54 1.454619504536 -2.380491947331 -0.000053037612 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 19 SP 1 bf 55 - 58 1.454619504536 -2.380491947331 -0.000053037612 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.454619504536 -2.380491947331 -0.000053037612 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.278569250589 -3.295973244418 -1.661398071130 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.278569250589 -3.295973244418 -1.661398071130 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.278546773945 -3.294867173423 1.661924649986 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.278546773945 -3.294867173423 1.661924649986 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 2.226703396424 0.405618392243 -0.001305601214 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 C9 Shell 26 SP 3 bf 70 - 73 2.226703396424 0.405618392243 -0.001305601214 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 C9 Shell 27 SP 1 bf 74 - 77 2.226703396424 0.405618392243 -0.001305601214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 2.226703396424 0.405618392243 -0.001305601214 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 29 S 6 bf 84 - 84 4.340514725494 1.279242620519 0.000773784071 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 O10 Shell 30 SP 3 bf 85 - 88 4.340514725494 1.279242620519 0.000773784071 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 O10 Shell 31 SP 1 bf 89 - 92 4.340514725494 1.279242620519 0.000773784071 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 32 D 1 bf 93 - 98 4.340514725494 1.279242620519 0.000773784071 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.000003441401 3.727132089939 0.000907640006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.000003441401 3.727132089939 0.000907640006 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 35 S 6 bf 101 - 101 -4.340515938718 1.279242102562 0.000326456605 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 -4.340515938718 1.279242102562 0.000326456605 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 -4.340515938718 1.279242102562 0.000326456605 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 38 D 1 bf 110 - 115 -4.340515938718 1.279242102562 0.000326456605 0.8000000000D+00 0.1000000000D+01 There are 115 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 291.4898428577 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 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) 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) 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) = -360.666784488 A.U. after 14 cycles Convg = 0.4622D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 115 NOA= 26 NOB= 26 NVA= 89 NVB= 89 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 28 vectors were produced by pass 5. 6 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 216 with in-core refinement. Isotropic polarizability for W= 0.000000 49.09 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14380 -19.14380 -14.39380 -10.31596 -10.31594 Alpha occ. eigenvalues -- -10.21974 -10.21954 -1.07075 -1.05238 -0.95604 Alpha occ. eigenvalues -- -0.81045 -0.70305 -0.62187 -0.62120 -0.50935 Alpha occ. eigenvalues -- -0.48689 -0.46004 -0.44740 -0.42555 -0.42163 Alpha occ. eigenvalues -- -0.41924 -0.41311 -0.35502 -0.29490 -0.29055 Alpha occ. eigenvalues -- -0.26133 Alpha virt. eigenvalues -- -0.02285 0.02244 0.07463 0.09499 0.12813 Alpha virt. eigenvalues -- 0.13723 0.16327 0.18212 0.20778 0.22922 Alpha virt. eigenvalues -- 0.28571 0.31204 0.33692 0.41054 0.48086 Alpha virt. eigenvalues -- 0.52161 0.55006 0.58649 0.59039 0.59209 Alpha virt. eigenvalues -- 0.61104 0.61253 0.64646 0.68084 0.71012 Alpha virt. eigenvalues -- 0.74084 0.75616 0.81823 0.82059 0.82430 Alpha virt. eigenvalues -- 0.86119 0.86688 0.88046 0.88737 0.91544 Alpha virt. eigenvalues -- 0.93047 1.00448 1.04387 1.05619 1.08139 Alpha virt. eigenvalues -- 1.15861 1.21200 1.27750 1.35600 1.36235 Alpha virt. eigenvalues -- 1.38645 1.42743 1.56075 1.65236 1.68944 Alpha virt. eigenvalues -- 1.70437 1.74834 1.75775 1.76500 1.77656 Alpha virt. eigenvalues -- 1.79531 1.80667 1.88905 1.91460 1.93433 Alpha virt. eigenvalues -- 1.96880 1.98726 2.02319 2.06093 2.07495 Alpha virt. eigenvalues -- 2.16995 2.17589 2.34590 2.35940 2.40867 Alpha virt. eigenvalues -- 2.43778 2.45021 2.56646 2.61168 2.64879 Alpha virt. eigenvalues -- 2.66854 2.73618 2.84533 2.95606 2.96580 Alpha virt. eigenvalues -- 3.10081 3.15929 3.93498 3.98337 4.05812 Alpha virt. eigenvalues -- 4.13093 4.42146 4.47632 4.78789 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14380 -19.14380 -14.39380 -10.31596 -10.31594 1 1 N 1S 0.00000 0.00001 0.99259 0.00000 -0.00019 2 2S 0.00000 0.00010 0.03499 0.00000 0.00008 3 2PX -0.00007 0.00000 0.00000 -0.00002 0.00000 4 2PY 0.00000 -0.00008 0.00000 0.00000 0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00003 -0.00104 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0.67804 33 2PX 0.69655 34 2PY 0.70137 35 2PZ 0.73371 36 3S 0.62011 37 3PX 0.26030 38 3PY 0.29512 39 3PZ 0.38196 40 4XX -0.00174 41 4YY -0.00071 42 4ZZ 0.00692 43 4XY 0.00672 44 4XZ 0.00800 45 4YZ 0.00622 46 4 H 1S 0.52139 47 2S 0.28504 48 5 H 1S 0.52138 49 2S 0.28502 50 6 C 1S 1.99214 51 2S 0.67804 52 2PX 0.69655 53 2PY 0.70137 54 2PZ 0.73371 55 3S 0.62011 56 3PX 0.26030 57 3PY 0.29512 58 3PZ 0.38196 59 4XX -0.00174 60 4YY -0.00071 61 4ZZ 0.00692 62 4XY 0.00672 63 4XZ 0.00800 64 4YZ 0.00622 65 7 H 1S 0.52139 66 2S 0.28506 67 8 H 1S 0.52138 68 2S 0.28500 69 9 C 1S 1.99218 70 2S 0.73090 71 2PX 0.72474 72 2PY 0.72940 73 2PZ 0.50203 74 3S 0.27737 75 3PX -0.01973 76 3PY 0.12164 77 3PZ 0.28044 78 4XX 0.01907 79 4YY 0.00079 80 4ZZ -0.02938 81 4XY 0.04118 82 4XZ 0.02344 83 4YZ 0.00683 84 10 O 1S 1.99241 85 2S 0.90454 86 2PX 0.94287 87 2PY 1.08813 88 2PZ 0.84393 89 3S 1.04396 90 3PX 0.47314 91 3PY 0.63362 92 3PZ 0.55062 93 4XX -0.00229 94 4YY -0.01302 95 4ZZ -0.00994 96 4XY 0.00790 97 4XZ 0.00935 98 4YZ 0.00153 99 11 H 1S 0.49663 100 2S 0.15380 101 12 O 1S 1.99241 102 2S 0.90454 103 2PX 0.94287 104 2PY 1.08813 105 2PZ 0.84393 106 3S 1.04396 107 3PX 0.47314 108 3PY 0.63362 109 3PZ 0.55062 110 4XX -0.00229 111 4YY -0.01302 112 4ZZ -0.00994 113 4XY 0.00790 114 4XZ 0.00935 115 4YZ 0.00153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.262582 0.237629 -0.126391 0.001869 0.001863 -0.126391 2 C 0.237629 4.317648 0.328387 -0.021837 -0.021843 -0.028537 3 C -0.126391 0.328387 5.384826 0.360940 0.360987 0.216435 4 H 0.001869 -0.021837 0.360940 0.514679 -0.023535 -0.023968 5 H 0.001863 -0.021843 0.360987 -0.023535 0.514628 -0.023986 6 C -0.126391 -0.028537 0.216435 -0.023968 -0.023986 5.384825 7 H 0.001873 0.001537 -0.023962 -0.005868 0.002269 0.360896 8 H 0.001859 0.001538 -0.023991 0.002271 -0.005865 0.361031 9 C 0.237630 -0.019693 -0.028537 0.001533 0.001542 0.328387 10 O -0.075714 0.000492 0.003644 -0.000029 -0.000029 -0.074897 11 H 0.278063 -0.012848 0.007284 -0.000133 -0.000133 0.007284 12 O -0.075714 0.618431 -0.074897 0.000509 0.000504 0.003644 7 8 9 10 11 12 1 N 0.001873 0.001859 0.237630 -0.075714 0.278063 -0.075714 2 C 0.001537 0.001538 -0.019693 0.000492 -0.012848 0.618431 3 C -0.023962 -0.023991 -0.028537 0.003644 0.007284 -0.074897 4 H -0.005868 0.002271 0.001533 -0.000029 -0.000133 0.000509 5 H 0.002269 -0.005865 0.001542 -0.000029 -0.000133 0.000504 6 C 0.360896 0.361031 0.328387 -0.074897 0.007284 0.003644 7 H 0.514727 -0.023535 -0.021833 0.000515 -0.000134 -0.000029 8 H -0.023535 0.514580 -0.021848 0.000499 -0.000133 -0.000029 9 C -0.021833 -0.021848 4.317648 0.618430 -0.012848 0.000492 10 O 0.000515 0.000499 0.618430 7.990373 0.003483 -0.000022 11 H -0.000134 -0.000133 -0.012848 0.003483 0.377060 0.003482 12 O -0.000029 -0.000029 0.000492 -0.000022 0.003482 7.990373 Mulliken atomic charges: 1 1 N -0.619158 2 C 0.599097 3 C -0.384725 4 H 0.193569 5 H 0.193597 6 C -0.384725 7 H 0.193543 8 H 0.193624 9 C 0.599096 10 O -0.466745 11 H 0.349573 12 O -0.466746 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.269585 2 C 0.599097 3 C 0.002442 4 H 0.000000 5 H 0.000000 6 C 0.002442 7 H 0.000000 8 H 0.000000 9 C 0.599096 10 O -0.466745 11 H 0.000000 12 O -0.466746 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.864625 2 C 1.092778 3 C -0.040621 4 H 0.014601 5 H 0.014623 6 C -0.040621 7 H 0.014600 8 H 0.014625 9 C 1.092777 10 O -0.758632 11 H 0.219130 12 O -0.758633 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.645496 2 C 1.092778 3 C -0.011397 4 H 0.000000 5 H 0.000000 6 C -0.011397 7 H 0.000000 8 H 0.000000 9 C 1.092777 10 O -0.758632 11 H 0.000000 12 O -0.758633 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.5149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.9145 Z= -0.0012 Tot= 1.9145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2702 YY= -34.5614 ZZ= -37.8062 XY= 0.0000 XZ= -0.0018 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7242 YY= 7.9845 ZZ= 4.7397 XY= 0.0000 XZ= -0.0018 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 11.9325 ZZZ= 0.0036 XYY= 0.0000 XXY= -13.7709 XXZ= -0.0056 XZZ= 0.0000 YZZ= -0.5113 YYZ= 0.0053 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.7899 YYYY= -232.5065 ZZZZ= -45.4558 XXXY= 0.0000 XXXZ= -0.0032 YYYX= 0.0000 YYYZ= -0.0008 ZZZX= 0.0007 ZZZY= -0.0084 XXYY= -135.3312 XXZZ= -90.0104 YYZZ= -46.5952 XXYZ= -0.0071 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 2.914898428577D+02 E-N=-1.425283615097D+03 KE= 3.574238007434D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14380 29.02470 2 (A)--O -19.14380 29.02707 3 (A)--O -14.39380 21.95406 4 (A)--O -10.31596 15.88874 5 (A)--O -10.31594 15.88482 6 (A)--O -10.21974 15.88031 7 (A)--O -10.21954 15.88694 8 (A)--O -1.07075 2.40781 9 (A)--O -1.05238 2.67519 10 (A)--O -0.95604 2.20579 11 (A)--O -0.81045 1.47277 12 (A)--O -0.70305 1.74968 13 (A)--O -0.62187 1.71785 14 (A)--O -0.62120 1.42335 15 (A)--O -0.50935 0.99184 16 (A)--O -0.48689 2.04097 17 (A)--O -0.46004 1.93867 18 (A)--O -0.44740 1.79077 19 (A)--O -0.42555 1.30402 20 (A)--O -0.42163 1.39611 21 (A)--O -0.41924 2.04692 22 (A)--O -0.41311 1.58094 23 (A)--O -0.35502 1.61619 24 (A)--O -0.29490 2.11623 25 (A)--O -0.29055 2.28321 26 (A)--O -0.26133 2.40693 27 (A)--V -0.02285 2.05308 28 (A)--V 0.02244 1.77451 29 (A)--V 0.07463 1.06057 30 (A)--V 0.09499 1.06291 31 (A)--V 0.12813 1.26543 32 (A)--V 0.13723 1.28887 33 (A)--V 0.16327 1.55595 34 (A)--V 0.18212 1.98862 35 (A)--V 0.20778 1.09320 36 (A)--V 0.22922 2.28133 37 (A)--V 0.28571 2.33127 38 (A)--V 0.31204 1.66439 39 (A)--V 0.33692 2.21211 40 (A)--V 0.41054 2.71250 41 (A)--V 0.48086 1.92641 42 (A)--V 0.52161 1.89890 43 (A)--V 0.55006 2.43754 44 (A)--V 0.58649 1.93025 45 (A)--V 0.59039 1.76399 46 (A)--V 0.59209 2.08326 47 (A)--V 0.61104 1.85258 48 (A)--V 0.61253 2.56378 49 (A)--V 0.64646 3.35700 50 (A)--V 0.68084 3.16276 51 (A)--V 0.71012 2.38483 52 (A)--V 0.74084 2.58625 53 (A)--V 0.75616 2.71721 54 (A)--V 0.81823 2.41863 55 (A)--V 0.82059 2.64573 56 (A)--V 0.82430 2.55805 57 (A)--V 0.86119 2.27721 58 (A)--V 0.86688 3.09463 59 (A)--V 0.88046 2.18930 60 (A)--V 0.88737 2.49721 61 (A)--V 0.91544 2.55625 62 (A)--V 0.93047 2.63729 63 (A)--V 1.00448 3.42658 64 (A)--V 1.04387 3.29549 65 (A)--V 1.05619 3.02999 66 (A)--V 1.08139 3.15110 67 (A)--V 1.15861 2.16482 68 (A)--V 1.21200 2.78881 69 (A)--V 1.27750 3.05118 70 (A)--V 1.35600 2.50709 71 (A)--V 1.36235 2.55546 72 (A)--V 1.38645 2.61995 73 (A)--V 1.42743 2.73310 74 (A)--V 1.56075 2.85961 75 (A)--V 1.65236 2.91394 76 (A)--V 1.68944 2.89811 77 (A)--V 1.70437 3.11663 78 (A)--V 1.74834 2.81134 79 (A)--V 1.75775 2.95955 80 (A)--V 1.76500 3.09802 81 (A)--V 1.77656 3.12336 82 (A)--V 1.79531 3.06199 83 (A)--V 1.80667 2.87856 84 (A)--V 1.88905 3.06163 85 (A)--V 1.91460 3.29489 86 (A)--V 1.93433 3.24606 87 (A)--V 1.96880 3.84553 88 (A)--V 1.98726 3.44081 89 (A)--V 2.02319 3.30809 90 (A)--V 2.06093 3.43257 91 (A)--V 2.07495 3.77805 92 (A)--V 2.16995 3.69307 93 (A)--V 2.17589 3.41055 94 (A)--V 2.34590 3.91451 95 (A)--V 2.35940 3.73615 96 (A)--V 2.40867 4.10363 97 (A)--V 2.43778 3.74342 98 (A)--V 2.45021 4.17448 99 (A)--V 2.56646 4.26671 100 (A)--V 2.61168 4.57991 101 (A)--V 2.64879 3.96418 102 (A)--V 2.66854 3.96198 103 (A)--V 2.73618 4.65534 104 (A)--V 2.84533 4.69031 105 (A)--V 2.95606 4.83925 106 (A)--V 2.96580 5.12544 107 (A)--V 3.10081 5.21644 108 (A)--V 3.15929 4.86062 109 (A)--V 3.93498 10.42958 110 (A)--V 3.98337 10.10330 111 (A)--V 4.05812 10.62659 112 (A)--V 4.13093 10.23019 113 (A)--V 4.42146 10.88472 114 (A)--V 4.47632 10.50858 115 (A)--V 4.78789 11.70788 Total kinetic energy from orbitals= 3.574238007434D+02 Exact polarizability: 65.790 0.000 49.792 0.002 0.005 31.676 Approx polarizability: 108.159 0.000 68.140 0.008 0.010 46.919 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002065 -0.000002640 -0.000085392 2 6 0.000034290 -0.000059910 0.000052522 3 6 -0.000003788 0.000032540 -0.000022267 4 1 -0.000009727 -0.000001643 0.000009678 5 1 -0.000011307 -0.000008345 -0.000011210 6 6 0.000031583 0.000009433 -0.000106605 7 1 0.000018711 0.000005548 0.000010087 8 1 -0.000019697 -0.000028828 -0.000010832 9 6 -0.000068372 0.000007748 0.000302770 10 8 0.000064182 -0.000013729 -0.000111063 11 1 0.000004149 0.000005997 -0.000013104 12 8 -0.000037958 0.000053829 -0.000014585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302770 RMS 0.000064335 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000002( 1) -0.000003( 13) -0.000085( 25) 2 C 0.000034( 2) -0.000060( 14) 0.000053( 26) 3 C -0.000004( 3) 0.000033( 15) -0.000022( 27) 4 H -0.000010( 4) -0.000002( 16) 0.000010( 28) 5 H -0.000011( 5) -0.000008( 17) -0.000011( 29) 6 C 0.000032( 6) 0.000009( 18) -0.000107( 30) 7 H 0.000019( 7) 0.000006( 19) 0.000010( 31) 8 H -0.000020( 8) -0.000029( 20) -0.000011( 32) 9 C -0.000068( 9) 0.000008( 21) 0.000303( 33) 10 O 0.000064( 10) -0.000014( 22) -0.000111( 34) 11 H 0.000004( 11) 0.000006( 23) -0.000013( 35) 12 O -0.000038( 12) 0.000054( 24) -0.000015( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000302770 RMS 0.000064335 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 291.4898428577 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 291.4898428563 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) = -360.666901957 A.U. after 10 cycles Convg = 0.3832D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 115 NOA= 26 NOB= 26 NVA= 89 NVB= 89 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 49.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14645 -19.14117 -14.39382 -10.31817 -10.31372 Alpha occ. eigenvalues -- -10.22129 -10.21799 -1.07113 -1.05203 -0.95604 Alpha occ. eigenvalues -- -0.81047 -0.70304 -0.62223 -0.62087 -0.50940 Alpha occ. eigenvalues -- -0.48713 -0.45987 -0.44765 -0.42557 -0.42165 Alpha occ. eigenvalues -- -0.41916 -0.41290 -0.35500 -0.29485 -0.29083 Alpha occ. eigenvalues -- -0.26105 Alpha virt. eigenvalues -- -0.02296 0.02254 0.07453 0.09491 0.12801 Alpha virt. eigenvalues -- 0.13737 0.16326 0.18213 0.20790 0.22916 Alpha virt. eigenvalues -- 0.28572 0.31199 0.33700 0.41056 0.48082 Alpha virt. eigenvalues -- 0.52159 0.54999 0.58604 0.59083 0.59204 Alpha virt. eigenvalues -- 0.61111 0.61253 0.64632 0.68100 0.71009 Alpha virt. eigenvalues -- 0.74082 0.75616 0.81795 0.81961 0.82526 Alpha virt. eigenvalues -- 0.86150 0.86689 0.88047 0.88738 0.91480 Alpha virt. eigenvalues -- 0.93114 1.00409 1.04427 1.05556 1.08201 Alpha virt. eigenvalues -- 1.15861 1.21197 1.27755 1.35574 1.36254 Alpha virt. eigenvalues -- 1.38651 1.42742 1.56073 1.65233 1.68940 Alpha virt. eigenvalues -- 1.70439 1.74824 1.75740 1.76470 1.77701 Alpha virt. eigenvalues -- 1.79547 1.80678 1.88906 1.91462 1.93431 Alpha virt. eigenvalues -- 1.96880 1.98726 2.02320 2.06093 2.07494 Alpha virt. eigenvalues -- 2.16997 2.17588 2.34587 2.35941 2.40868 Alpha virt. eigenvalues -- 2.43779 2.45023 2.56647 2.61168 2.64847 Alpha virt. eigenvalues -- 2.66886 2.73616 2.84531 2.95516 2.96669 Alpha virt. eigenvalues -- 3.10083 3.15932 3.93496 3.98324 4.05823 Alpha virt. eigenvalues -- 4.13092 4.42147 4.47630 4.78791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.262562 0.232152 -0.127427 0.001902 0.001895 -0.125364 2 C 0.232152 4.320697 0.327633 -0.021544 -0.021549 -0.028083 3 C -0.127427 0.327633 5.384971 0.361775 0.361822 0.216309 4 H 0.001902 -0.021544 0.361775 0.509095 -0.022752 -0.024326 5 H 0.001895 -0.021549 0.361822 -0.022752 0.509045 -0.024344 6 C -0.125364 -0.028083 0.216309 -0.024326 -0.024344 5.384987 7 H 0.001840 0.001524 -0.023594 -0.005869 0.002269 0.360016 8 H 0.001825 0.001525 -0.023622 0.002271 -0.005866 0.360152 9 C 0.243089 -0.019709 -0.028981 0.001546 0.001554 0.329124 10 O -0.076006 0.000489 0.003620 -0.000029 -0.000029 -0.075222 11 H 0.278045 -0.012267 0.007305 -0.000134 -0.000134 0.007266 12 O -0.075415 0.619390 -0.074569 0.000442 0.000437 0.003668 7 8 9 10 11 12 1 N 0.001840 0.001825 0.243089 -0.076006 0.278045 -0.075415 2 C 0.001524 0.001525 -0.019709 0.000489 -0.012267 0.619390 3 C -0.023594 -0.023622 -0.028981 0.003620 0.007305 -0.074569 4 H -0.005869 0.002271 0.001546 -0.000029 -0.000134 0.000442 5 H 0.002269 -0.005866 0.001554 -0.000029 -0.000134 0.000437 6 C 0.360016 0.360152 0.329124 -0.075222 0.007266 0.003668 7 H 0.520397 -0.024336 -0.022139 0.000583 -0.000133 -0.000029 8 H -0.024336 0.520247 -0.022154 0.000567 -0.000133 -0.000029 9 C -0.022139 -0.022154 4.314896 0.617325 -0.013422 0.000495 10 O 0.000583 0.000567 0.617325 8.001885 0.003381 -0.000022 11 H -0.000133 -0.000133 -0.013422 0.003381 0.377063 0.003585 12 O -0.000029 -0.000029 0.000495 -0.000022 0.003585 7.978974 Mulliken atomic charges: 1 1 N -0.619097 2 C 0.599741 3 C -0.385241 4 H 0.197623 5 H 0.197650 6 C -0.384183 7 H 0.189470 8 H 0.189553 9 C 0.598375 10 O -0.476542 11 H 0.349577 12 O -0.456926 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.269520 2 C 0.599741 3 C 0.010033 4 H 0.000000 5 H 0.000000 6 C -0.005159 7 H 0.000000 8 H 0.000000 9 C 0.598375 10 O -0.476542 11 H 0.000000 12 O -0.456926 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.864427 2 C 1.088058 3 C -0.042842 4 H 0.018580 5 H 0.018601 6 C -0.038408 7 H 0.010624 8 H 0.010651 9 C 1.097242 10 O -0.774370 11 H 0.219123 12 O -0.742833 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.645303 2 C 1.088058 3 C -0.005661 4 H 0.000000 5 H 0.000000 6 C -0.017133 7 H 0.000000 8 H 0.000000 9 C 1.097242 10 O -0.774370 11 H 0.000000 12 O -0.742833 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.5156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3160 Y= -1.9141 Z= -0.0013 Tot= 1.9400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2707 YY= -34.5615 ZZ= -37.8065 XY= -0.0287 XZ= -0.0019 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7244 YY= 7.9847 ZZ= 4.7397 XY= -0.0287 XZ= -0.0019 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0148 YYY= 11.9342 ZZZ= 0.0035 XYY= -0.4843 XXY= -13.7703 XXZ= -0.0057 XZZ= -0.1883 YZZ= -0.5107 YYZ= 0.0053 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.7949 YYYY= -232.5092 ZZZZ= -45.4568 XXXY= -0.6965 XXXZ= -0.0036 YYYX= 0.3216 YYYZ= -0.0009 ZZZX= 0.0006 ZZZY= -0.0084 XXYY= -135.3333 XXZZ= -90.0115 YYZZ= -46.5961 XXYZ= -0.0072 YYXZ= -0.0001 ZZXY= 0.0989 N-N= 2.914898428563D+02 E-N=-1.425283547644D+03 KE= 3.574238043858D+02 Exact polarizability: 65.795 -0.175 49.794 0.002 0.005 31.675 Approx polarizability: 108.177 -0.482 68.144 0.007 0.010 46.920 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003101694 -0.000001403 -0.000086033 2 6 -0.003760625 -0.000375169 0.000052582 3 6 -0.000096788 -0.000172057 -0.000022156 4 1 -0.000006199 0.000045017 0.000121058 5 1 -0.000008624 0.000051365 -0.000122548 6 6 -0.000134326 0.000123829 -0.000106721 7 1 -0.000017726 -0.000056699 -0.000106462 8 1 -0.000004655 -0.000006581 0.000105622 9 6 -0.003663374 0.000429011 0.000302517 10 8 0.002384441 0.000592481 -0.000109608 11 1 -0.000241223 -0.000004529 -0.000013137 12 8 0.002447405 -0.000625265 -0.000015113 ------------------------------------------------------------------- Cartesian Forces: Max 0.003760625 RMS 0.001181364 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 291.4898428577 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 291.4898428591 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) = -360.666901966 A.U. after 10 cycles Convg = 0.3832D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 115 NOA= 26 NOB= 26 NVA= 89 NVB= 89 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 49.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14645 -19.14117 -14.39382 -10.31817 -10.31372 Alpha occ. eigenvalues -- -10.22129 -10.21799 -1.07113 -1.05203 -0.95604 Alpha occ. eigenvalues -- -0.81047 -0.70304 -0.62223 -0.62087 -0.50940 Alpha occ. eigenvalues -- -0.48713 -0.45987 -0.44765 -0.42557 -0.42165 Alpha occ. eigenvalues -- -0.41916 -0.41290 -0.35500 -0.29485 -0.29083 Alpha occ. eigenvalues -- -0.26105 Alpha virt. eigenvalues -- -0.02296 0.02254 0.07453 0.09491 0.12802 Alpha virt. eigenvalues -- 0.13737 0.16326 0.18213 0.20790 0.22916 Alpha virt. eigenvalues -- 0.28572 0.31199 0.33700 0.41056 0.48082 Alpha virt. eigenvalues -- 0.52159 0.54999 0.58604 0.59083 0.59204 Alpha virt. eigenvalues -- 0.61111 0.61253 0.64632 0.68100 0.71009 Alpha virt. eigenvalues -- 0.74082 0.75616 0.81795 0.81961 0.82526 Alpha virt. eigenvalues -- 0.86150 0.86689 0.88047 0.88738 0.91480 Alpha virt. eigenvalues -- 0.93114 1.00409 1.04427 1.05555 1.08201 Alpha virt. eigenvalues -- 1.15861 1.21197 1.27755 1.35574 1.36254 Alpha virt. eigenvalues -- 1.38651 1.42742 1.56073 1.65233 1.68940 Alpha virt. eigenvalues -- 1.70439 1.74824 1.75740 1.76470 1.77701 Alpha virt. eigenvalues -- 1.79547 1.80678 1.88906 1.91462 1.93431 Alpha virt. eigenvalues -- 1.96880 1.98726 2.02320 2.06093 2.07494 Alpha virt. eigenvalues -- 2.16997 2.17588 2.34587 2.35941 2.40868 Alpha virt. eigenvalues -- 2.43779 2.45023 2.56647 2.61168 2.64847 Alpha virt. eigenvalues -- 2.66886 2.73616 2.84531 2.95516 2.96669 Alpha virt. eigenvalues -- 3.10083 3.15932 3.93496 3.98324 4.05823 Alpha virt. eigenvalues -- 4.13092 4.42147 4.47630 4.78791 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.262562 0.243088 -0.125364 0.001836 0.001829 -0.127427 2 C 0.243088 4.314895 0.329124 -0.022144 -0.022149 -0.028981 3 C -0.125364 0.329124 5.384988 0.360060 0.360108 0.216309 4 H 0.001836 -0.022144 0.360060 0.520348 -0.024336 -0.023599 5 H 0.001829 -0.022149 0.360108 -0.024336 0.520296 -0.023617 6 C -0.127427 -0.028981 0.216309 -0.023599 -0.023617 5.384970 7 H 0.001905 0.001550 -0.024320 -0.005869 0.002269 0.361732 8 H 0.001891 0.001550 -0.024349 0.002271 -0.005866 0.361865 9 C 0.232152 -0.019709 -0.028083 0.001520 0.001529 0.327634 10 O -0.075416 0.000495 0.003668 -0.000029 -0.000029 -0.074569 11 H 0.278045 -0.013422 0.007266 -0.000133 -0.000133 0.007305 12 O -0.076006 0.617325 -0.075223 0.000577 0.000573 0.003620 7 8 9 10 11 12 1 N 0.001905 0.001891 0.232152 -0.075416 0.278045 -0.076006 2 C 0.001550 0.001550 -0.019709 0.000495 -0.013422 0.617325 3 C -0.024320 -0.024349 -0.028083 0.003668 0.007266 -0.075223 4 H -0.005869 0.002271 0.001520 -0.000029 -0.000133 0.000577 5 H 0.002269 -0.005866 0.001529 -0.000029 -0.000133 0.000573 6 C 0.361732 0.361865 0.327634 -0.074569 0.007305 0.003620 7 H 0.509142 -0.022752 -0.021539 0.000447 -0.000134 -0.000029 8 H -0.022752 0.508998 -0.021554 0.000432 -0.000134 -0.000029 9 C -0.021539 -0.021554 4.320698 0.619390 -0.012267 0.000489 10 O 0.000447 0.000432 0.619390 7.978974 0.003585 -0.000022 11 H -0.000134 -0.000134 -0.012267 0.003585 0.377063 0.003381 12 O -0.000029 -0.000029 0.000489 -0.000022 0.003381 8.001885 Mulliken atomic charges: 1 1 N -0.619097 2 C 0.598375 3 C -0.384183 4 H 0.189497 5 H 0.189526 6 C -0.385241 7 H 0.197597 8 H 0.197676 9 C 0.599740 10 O -0.456926 11 H 0.349577 12 O -0.476542 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.269520 2 C 0.598375 3 C -0.005160 4 H 0.000000 5 H 0.000000 6 C 0.010033 7 H 0.000000 8 H 0.000000 9 C 0.599740 10 O -0.456926 11 H 0.000000 12 O -0.476542 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.864427 2 C 1.097243 3 C -0.038408 4 H 0.010626 5 H 0.010649 6 C -0.042841 7 H 0.018578 8 H 0.018602 9 C 1.088058 10 O -0.742833 11 H 0.219123 12 O -0.774370 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.645303 2 C 1.097243 3 C -0.017134 4 H 0.000000 5 H 0.000000 6 C -0.005661 7 H 0.000000 8 H 0.000000 9 C 1.088058 10 O -0.742833 11 H 0.000000 12 O -0.774370 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.5156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3160 Y= -1.9141 Z= -0.0012 Tot= 1.9400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2707 YY= -34.5615 ZZ= -37.8065 XY= 0.0287 XZ= -0.0018 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7244 YY= 7.9847 ZZ= 4.7397 XY= 0.0287 XZ= -0.0018 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0148 YYY= 11.9342 ZZZ= 0.0036 XYY= 0.4843 XXY= -13.7703 XXZ= -0.0056 XZZ= 0.1883 YZZ= -0.5107 YYZ= 0.0052 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.7949 YYYY= -232.5092 ZZZZ= -45.4568 XXXY= 0.6965 XXXZ= -0.0028 YYYX= -0.3215 YYYZ= -0.0008 ZZZX= 0.0008 ZZZY= -0.0084 XXYY= -135.3333 XXZZ= -90.0115 YYZZ= -46.5961 XXYZ= -0.0071 YYXZ= -0.0002 ZZXY= -0.0989 N-N= 2.914898428591D+02 E-N=-1.425283547652D+03 KE= 3.574238043768D+02 Exact polarizability: 65.795 0.175 49.794 0.002 0.005 31.675 Approx polarizability: 108.177 0.482 68.144 0.009 0.010 46.920 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003101163 -0.000001403 -0.000084741 2 6 0.003663021 0.000428797 0.000052446 3 6 0.000134303 0.000124073 -0.000022375 4 1 0.000012363 -0.000034939 -0.000106844 5 1 0.000010028 -0.000028365 0.000105269 6 6 0.000096764 -0.000172300 -0.000106476 7 1 0.000000888 0.000023402 0.000121495 8 1 0.000013945 0.000073004 -0.000122141 9 6 0.003760266 -0.000374954 0.000302950 10 8 -0.002447148 -0.000625275 -0.000112471 11 1 0.000240920 -0.000004529 -0.000013069 12 8 -0.002384187 0.000592491 -0.000014042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003760266 RMS 0.001181237 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 291.4898428577 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 291.4898428577 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) = -360.668296849 A.U. after 9 cycles Convg = 0.6865D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 115 NOA= 26 NOB= 26 NVA= 89 NVB= 89 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 49.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14434 -19.14434 -14.39500 -10.31611 -10.31609 Alpha occ. eigenvalues -- -10.21671 -10.21651 -1.07139 -1.05298 -0.95678 Alpha occ. eigenvalues -- -0.80850 -0.70145 -0.62166 -0.62130 -0.50740 Alpha occ. eigenvalues -- -0.48691 -0.45955 -0.44693 -0.42413 -0.42097 Alpha occ. eigenvalues -- -0.41873 -0.41097 -0.35358 -0.29606 -0.29083 Alpha occ. eigenvalues -- -0.26171 Alpha virt. eigenvalues -- -0.02287 0.02322 0.07456 0.09473 0.13168 Alpha virt. eigenvalues -- 0.14145 0.16568 0.18408 0.21250 0.22861 Alpha virt. eigenvalues -- 0.28751 0.31168 0.33736 0.41100 0.48176 Alpha virt. eigenvalues -- 0.52280 0.55150 0.58870 0.59189 0.59306 Alpha virt. eigenvalues -- 0.61291 0.61427 0.64667 0.68005 0.71132 Alpha virt. eigenvalues -- 0.74177 0.75481 0.81767 0.82391 0.82802 Alpha virt. eigenvalues -- 0.86141 0.86363 0.88273 0.88760 0.91843 Alpha virt. eigenvalues -- 0.93383 1.00370 1.04279 1.05525 1.08011 Alpha virt. eigenvalues -- 1.15993 1.21182 1.27706 1.35678 1.36182 Alpha virt. eigenvalues -- 1.38591 1.42688 1.56149 1.65319 1.69000 Alpha virt. eigenvalues -- 1.70508 1.74812 1.75676 1.76588 1.77656 Alpha virt. eigenvalues -- 1.79493 1.80610 1.88980 1.91614 1.93463 Alpha virt. eigenvalues -- 1.97036 1.98751 2.02482 2.06327 2.07388 Alpha virt. eigenvalues -- 2.17061 2.17604 2.34725 2.36147 2.40839 Alpha virt. eigenvalues -- 2.43762 2.45176 2.56832 2.61091 2.64917 Alpha virt. eigenvalues -- 2.66812 2.73724 2.84506 2.95548 2.96483 Alpha virt. eigenvalues -- 3.10012 3.15923 3.93380 3.98303 4.05741 Alpha virt. eigenvalues -- 4.13313 4.42354 4.47678 4.78821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.269098 0.235312 -0.125454 0.001893 0.001887 -0.125453 2 C 0.235312 4.321456 0.330522 -0.022160 -0.022165 -0.028434 3 C -0.125454 0.330522 5.378818 0.362010 0.362057 0.217355 4 H 0.001893 -0.022160 0.362010 0.507985 -0.022540 -0.023947 5 H 0.001887 -0.022165 0.362057 -0.022540 0.507936 -0.023965 6 C -0.125453 -0.028434 0.217355 -0.023947 -0.023965 5.378817 7 H 0.001897 0.001539 -0.023942 -0.005715 0.002208 0.361968 8 H 0.001883 0.001539 -0.023970 0.002210 -0.005712 0.362099 9 C 0.235313 -0.020595 -0.028434 0.001535 0.001543 0.330522 10 O -0.075798 0.000474 0.003692 -0.000029 -0.000029 -0.074906 11 H 0.275478 -0.012684 0.007399 -0.000136 -0.000136 0.007399 12 O -0.075798 0.617673 -0.074906 0.000443 0.000438 0.003692 7 8 9 10 11 12 1 N 0.001897 0.001883 0.235313 -0.075798 0.275478 -0.075798 2 C 0.001539 0.001539 -0.020595 0.000474 -0.012684 0.617673 3 C -0.023942 -0.023970 -0.028434 0.003692 0.007399 -0.074906 4 H -0.005715 0.002210 0.001535 -0.000029 -0.000136 0.000443 5 H 0.002208 -0.005712 0.001543 -0.000029 -0.000136 0.000438 6 C 0.361968 0.362099 0.330522 -0.074906 0.007399 0.003692 7 H 0.508030 -0.022540 -0.022155 0.000449 -0.000136 -0.000029 8 H -0.022540 0.507891 -0.022170 0.000433 -0.000136 -0.000029 9 C -0.022155 -0.022170 4.321457 0.617673 -0.012684 0.000474 10 O 0.000449 0.000433 0.617673 7.994665 0.003711 -0.000022 11 H -0.000136 -0.000136 -0.012684 0.003711 0.385936 0.003711 12 O -0.000029 -0.000029 0.000474 -0.000022 0.003711 7.994665 Mulliken atomic charges: 1 1 N -0.620258 2 C 0.597523 3 C -0.385147 4 H 0.198450 5 H 0.198477 6 C -0.385147 7 H 0.198426 8 H 0.198501 9 C 0.597522 10 O -0.470312 11 H 0.342278 12 O -0.470312 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.277980 2 C 0.597523 3 C 0.011780 4 H 0.000000 5 H 0.000000 6 C 0.011780 7 H 0.000000 8 H 0.000000 9 C 0.597522 10 O -0.470312 11 H 0.000000 12 O -0.470312 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.862319 2 C 1.093224 3 C -0.043708 4 H 0.019597 5 H 0.019617 6 C -0.043707 7 H 0.019597 8 H 0.019618 9 C 1.093223 10 O -0.762869 11 H 0.210597 12 O -0.762869 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.651722 2 C 1.093224 3 C -0.004493 4 H 0.000000 5 H 0.000000 6 C -0.004493 7 H 0.000000 8 H 0.000000 9 C 1.093223 10 O -0.762869 11 H 0.000000 12 O -0.762869 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.4442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.1539 Z= -0.0013 Tot= 2.1539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3370 YY= -34.4475 ZZ= -37.7581 XY= 0.0000 XZ= -0.0018 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8228 YY= 8.0667 ZZ= 4.7561 XY= 0.0000 XZ= -0.0018 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 10.7941 ZZZ= 0.0035 XYY= 0.0000 XXY= -14.2883 XXZ= -0.0057 XZZ= 0.0000 YZZ= -0.7052 YYZ= 0.0051 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -631.6531 YYYY= -231.6237 ZZZZ= -45.2964 XXXY= 0.0000 XXXZ= -0.0033 YYYX= 0.0000 YYYZ= -0.0008 ZZZX= 0.0007 ZZZY= -0.0084 XXYY= -135.1745 XXZZ= -89.9291 YYZZ= -46.3311 XXYZ= -0.0072 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 2.914898428577D+02 E-N=-1.425313363453D+03 KE= 3.574263994431D+02 Exact polarizability: 65.618 0.000 49.884 0.002 0.005 31.592 Approx polarizability: 107.648 0.000 68.280 0.008 0.010 46.815 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000266 0.001147378 -0.000085481 2 6 -0.000012569 -0.001923785 0.000052700 3 6 -0.000040921 0.000517990 -0.000022672 4 1 0.000007499 -0.000083282 0.000114658 5 1 0.000005098 -0.000076867 -0.000116056 6 6 0.000040897 0.000517745 -0.000107521 7 1 -0.000013007 -0.000104973 0.000115139 8 1 0.000000420 -0.000055152 -0.000115605 9 6 0.000012214 -0.001923569 0.000302986 10 8 0.000292875 0.001169571 -0.000110723 11 1 -0.000000151 -0.000354637 -0.000012924 12 8 -0.000292622 0.001169581 -0.000014502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923785 RMS 0.000589198 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 291.4898428577 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 291.4898428577 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) = -360.665449941 A.U. after 9 cycles Convg = 0.6899D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 115 NOA= 26 NOB= 26 NVA= 89 NVB= 89 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 49.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14328 -19.14328 -14.39261 -10.31582 -10.31580 Alpha occ. eigenvalues -- -10.22278 -10.22258 -1.07013 -1.05179 -0.95534 Alpha occ. eigenvalues -- -0.81243 -0.70472 -0.62206 -0.62114 -0.51140 Alpha occ. eigenvalues -- -0.48691 -0.46064 -0.44791 -0.42710 -0.42221 Alpha occ. eigenvalues -- -0.41966 -0.41518 -0.35636 -0.29375 -0.29027 Alpha occ. eigenvalues -- -0.26096 Alpha virt. eigenvalues -- -0.02284 0.02157 0.07256 0.09726 0.12464 Alpha virt. eigenvalues -- 0.13292 0.16087 0.18021 0.20306 0.22985 Alpha virt. eigenvalues -- 0.28390 0.31239 0.33646 0.41010 0.47991 Alpha virt. eigenvalues -- 0.52019 0.54874 0.58418 0.58779 0.59228 Alpha virt. eigenvalues -- 0.60918 0.61075 0.64635 0.68162 0.70892 Alpha virt. eigenvalues -- 0.73987 0.75749 0.81721 0.81869 0.82060 Alpha virt. eigenvalues -- 0.86086 0.87014 0.87823 0.88721 0.91255 Alpha virt. eigenvalues -- 0.92719 1.00526 1.04496 1.05713 1.08267 Alpha virt. eigenvalues -- 1.15727 1.21219 1.27794 1.35518 1.36288 Alpha virt. eigenvalues -- 1.38699 1.42798 1.56000 1.65151 1.68886 Alpha virt. eigenvalues -- 1.70364 1.74854 1.75874 1.76411 1.77654 Alpha virt. eigenvalues -- 1.79566 1.80722 1.88832 1.91304 1.93400 Alpha virt. eigenvalues -- 1.96722 1.98702 2.02155 2.05857 2.07602 Alpha virt. eigenvalues -- 2.16929 2.17574 2.34455 2.35731 2.40891 Alpha virt. eigenvalues -- 2.43795 2.44867 2.56461 2.61245 2.64841 Alpha virt. eigenvalues -- 2.66896 2.73511 2.84558 2.95664 2.96677 Alpha virt. eigenvalues -- 3.10149 3.15935 3.93613 3.98369 4.05882 Alpha virt. eigenvalues -- 4.12871 4.41935 4.47586 4.78758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.256207 0.239930 -0.127313 0.001844 0.001838 -0.127313 2 C 0.239930 4.314160 0.325972 -0.021502 -0.021508 -0.028625 3 C -0.127313 0.325972 5.391332 0.359786 0.359835 0.215417 4 H 0.001844 -0.021502 0.359786 0.521469 -0.024551 -0.023981 5 H 0.001838 -0.021508 0.359835 -0.024551 0.521414 -0.024000 6 C -0.127313 -0.028625 0.215417 -0.023981 -0.024000 5.391331 7 H 0.001848 0.001535 -0.023976 -0.006023 0.002330 0.359742 8 H 0.001833 0.001536 -0.024004 0.002332 -0.006020 0.359879 9 C 0.239931 -0.018810 -0.028625 0.001531 0.001540 0.325972 10 O -0.075641 0.000512 0.003596 -0.000028 -0.000028 -0.074898 11 H 0.280428 -0.013003 0.007171 -0.000131 -0.000131 0.007171 12 O -0.075641 0.619134 -0.074898 0.000577 0.000572 0.003596 7 8 9 10 11 12 1 N 0.001848 0.001833 0.239931 -0.075641 0.280428 -0.075641 2 C 0.001535 0.001536 -0.018810 0.000512 -0.013003 0.619134 3 C -0.023976 -0.024004 -0.028625 0.003596 0.007171 -0.074898 4 H -0.006023 0.002332 0.001531 -0.000028 -0.000131 0.000577 5 H 0.002330 -0.006020 0.001540 -0.000028 -0.000131 0.000572 6 C 0.359742 0.359879 0.325972 -0.074898 0.007171 0.003596 7 H 0.521520 -0.024551 -0.021498 0.000582 -0.000131 -0.000028 8 H -0.024551 0.521364 -0.021512 0.000567 -0.000131 -0.000028 9 C -0.021498 -0.021512 4.314161 0.619134 -0.013003 0.000512 10 O 0.000582 0.000567 0.619134 7.986123 0.003261 -0.000022 11 H -0.000131 -0.000131 -0.013003 0.003261 0.368494 0.003261 12 O -0.000028 -0.000028 0.000512 -0.000022 0.003261 7.986123 Mulliken atomic charges: 1 1 N -0.617952 2 C 0.600668 3 C -0.384292 4 H 0.188677 5 H 0.188707 6 C -0.384292 7 H 0.188649 8 H 0.188735 9 C 0.600668 10 O -0.463157 11 H 0.356746 12 O -0.463158 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.261206 2 C 0.600668 3 C -0.006907 4 H 0.000000 5 H 0.000000 6 C -0.006907 7 H 0.000000 8 H 0.000000 9 C 0.600668 10 O -0.463157 11 H 0.000000 12 O -0.463158 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.866727 2 C 1.092317 3 C -0.037616 4 H 0.009639 5 H 0.009662 6 C -0.037616 7 H 0.009636 8 H 0.009666 9 C 1.092316 10 O -0.754377 11 H 0.227477 12 O -0.754377 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.639249 2 C 1.092317 3 C -0.018315 4 H 0.000000 5 H 0.000000 6 C -0.018314 7 H 0.000000 8 H 0.000000 9 C 1.092316 10 O -0.754377 11 H 0.000000 12 O -0.754377 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.5877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.6756 Z= -0.0012 Tot= 1.6756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2031 YY= -34.6777 ZZ= -37.8549 XY= 0.0000 XZ= -0.0018 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.6245 YY= 7.9008 ZZ= 4.7237 XY= 0.0000 XZ= -0.0018 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.0684 ZZZ= 0.0036 XYY= 0.0000 XXY= -13.2526 XXZ= -0.0056 XZZ= 0.0000 YZZ= -0.3170 YYZ= 0.0054 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -629.9244 YYYY= -233.4164 ZZZZ= -45.6171 XXXY= 0.0000 XXXZ= -0.0031 YYYX= 0.0000 YYYZ= -0.0009 ZZZX= 0.0008 ZZZY= -0.0084 XXYY= -135.4910 XXZZ= -90.0931 YYZZ= -46.8623 XXYZ= -0.0071 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.914898428577D+02 E-N=-1.425253492950D+03 KE= 3.574212124614D+02 Exact polarizability: 65.968 0.000 49.714 0.002 0.005 31.759 Approx polarizability: 108.683 0.000 68.025 0.008 0.010 47.025 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000266 -0.001161478 -0.000085303 2 6 -0.000118155 0.001988455 0.000052342 3 6 0.000094680 -0.000567759 -0.000021866 4 1 0.000001238 0.000085455 -0.000101746 5 1 -0.000001122 0.000091968 0.000100080 6 6 -0.000094703 -0.000568001 -0.000105677 7 1 -0.000006405 0.000063765 -0.000101411 8 1 0.000006299 0.000113682 0.000100385 9 6 0.000117798 0.001988669 0.000302532 10 8 -0.000410472 -0.001206306 -0.000111395 11 1 -0.000000152 0.000377845 -0.000013273 12 8 0.000410728 -0.001206296 -0.000014666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988669 RMS 0.000613242 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. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 291.4898428577 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 291.4898428577 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) = -360.666841970 A.U. after 8 cycles Convg = 0.9832D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 115 NOA= 26 NOB= 26 NVA= 89 NVB= 89 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 49.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14381 -19.14380 -14.39380 -10.31597 -10.31595 Alpha occ. eigenvalues -- -10.21974 -10.21954 -1.07075 -1.05238 -0.95605 Alpha occ. eigenvalues -- -0.81046 -0.70305 -0.62188 -0.62121 -0.50935 Alpha occ. eigenvalues -- -0.48689 -0.46005 -0.44741 -0.42555 -0.42163 Alpha occ. eigenvalues -- -0.41925 -0.41312 -0.35502 -0.29490 -0.29055 Alpha occ. eigenvalues -- -0.26134 Alpha virt. eigenvalues -- -0.02285 0.02242 0.07457 0.09494 0.12824 Alpha virt. eigenvalues -- 0.13714 0.16325 0.18212 0.20790 0.22922 Alpha virt. eigenvalues -- 0.28571 0.31203 0.33691 0.41054 0.48084 Alpha virt. eigenvalues -- 0.52163 0.55005 0.58648 0.59034 0.59209 Alpha virt. eigenvalues -- 0.61107 0.61253 0.64646 0.68083 0.71012 Alpha virt. eigenvalues -- 0.74084 0.75616 0.81817 0.82057 0.82433 Alpha virt. eigenvalues -- 0.86118 0.86688 0.88043 0.88739 0.91546 Alpha virt. eigenvalues -- 0.93050 1.00448 1.04387 1.05619 1.08138 Alpha virt. eigenvalues -- 1.15861 1.21200 1.27750 1.35599 1.36235 Alpha virt. eigenvalues -- 1.38644 1.42743 1.56075 1.65235 1.68944 Alpha virt. eigenvalues -- 1.70437 1.74833 1.75775 1.76500 1.77656 Alpha virt. eigenvalues -- 1.79531 1.80666 1.88905 1.91460 1.93432 Alpha virt. eigenvalues -- 1.96879 1.98725 2.02318 2.06092 2.07494 Alpha virt. eigenvalues -- 2.16995 2.17588 2.34590 2.35940 2.40867 Alpha virt. eigenvalues -- 2.43778 2.45020 2.56646 2.61168 2.64878 Alpha virt. eigenvalues -- 2.66854 2.73617 2.84532 2.95606 2.96580 Alpha virt. eigenvalues -- 3.10081 3.15929 3.93497 3.98336 4.05812 Alpha virt. eigenvalues -- 4.13093 4.42145 4.47631 4.78789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.262614 0.237601 -0.126391 0.001796 0.001937 -0.126390 2 C 0.237601 4.317740 0.328382 -0.021364 -0.022322 -0.028535 3 C -0.126391 0.328382 5.384901 0.361987 0.359831 0.216441 4 H 0.001796 -0.021364 0.361987 0.505498 -0.023531 -0.023407 5 H 0.001937 -0.022322 0.359831 -0.023531 0.523965 -0.024555 6 C -0.126390 -0.028535 0.216441 -0.023407 -0.024555 5.384898 7 H 0.001800 0.001500 -0.023402 -0.005700 0.002269 0.361945 8 H 0.001933 0.001576 -0.024560 0.002271 -0.006036 0.359875 9 C 0.237605 -0.019691 -0.028535 0.001496 0.001580 0.328385 10 O -0.075706 0.000492 0.003645 -0.000028 -0.000029 -0.074896 11 H 0.278063 -0.012848 0.007284 -0.000131 -0.000136 0.007284 12 O -0.075707 0.618380 -0.074896 0.000492 0.000521 0.003645 7 8 9 10 11 12 1 N 0.001800 0.001933 0.237605 -0.075706 0.278063 -0.075707 2 C 0.001500 0.001576 -0.019691 0.000492 -0.012848 0.618380 3 C -0.023402 -0.024560 -0.028535 0.003645 0.007284 -0.074896 4 H -0.005700 0.002271 0.001496 -0.000028 -0.000131 0.000492 5 H 0.002269 -0.006036 0.001580 -0.000029 -0.000136 0.000521 6 C 0.361945 0.359875 0.328385 -0.074896 0.007284 0.003645 7 H 0.505546 -0.023531 -0.021359 0.000497 -0.000131 -0.000028 8 H -0.023531 0.523917 -0.022327 0.000515 -0.000136 -0.000029 9 C -0.021359 -0.022327 4.317718 0.618381 -0.012848 0.000492 10 O 0.000497 0.000515 0.618381 7.990414 0.003483 -0.000022 11 H -0.000131 -0.000136 -0.012848 0.003483 0.377059 0.003482 12 O -0.000028 -0.000029 0.000492 -0.000022 0.003482 7.990409 Mulliken atomic charges: 1 1 N -0.619156 2 C 0.599088 3 C -0.384688 4 H 0.200621 5 H 0.186507 6 C -0.384691 7 H 0.200594 8 H 0.186533 9 C 0.599102 10 O -0.466746 11 H 0.349573 12 O -0.466739 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.269582 2 C 0.599088 3 C 0.002441 4 H 0.000000 5 H 0.000000 6 C 0.002436 7 H 0.000000 8 H 0.000000 9 C 0.599102 10 O -0.466746 11 H 0.000000 12 O -0.466739 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.864654 2 C 1.092804 3 C -0.040626 4 H 0.019780 5 H 0.009442 6 C -0.040629 7 H 0.019779 8 H 0.009444 9 C 1.092814 10 O -0.758641 11 H 0.219122 12 O -0.758634 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.645532 2 C 1.092804 3 C -0.011403 4 H 0.000000 5 H 0.000000 6 C -0.011406 7 H 0.000000 8 H 0.000000 9 C 1.092814 10 O -0.758641 11 H 0.000000 12 O -0.758634 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.5157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.9143 Z= -0.1534 Tot= 1.9205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2703 YY= -34.5618 ZZ= -37.8068 XY= 0.0000 XZ= -0.0018 YZ= 0.1166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7240 YY= 7.9845 ZZ= 4.7395 XY= 0.0000 XZ= -0.0018 YZ= 0.1166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 11.9340 ZZZ= -0.2604 XYY= 0.0000 XXY= -13.7701 XXZ= -0.3514 XZZ= 0.0000 YZZ= -0.5105 YYZ= -0.3353 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.7905 YYYY= -232.5103 ZZZZ= -45.4579 XXXY= -0.0002 XXXZ= -0.0032 YYYX= -0.0001 YYYZ= 0.5714 ZZZX= 0.0007 ZZZY= 0.2882 XXYY= -135.3327 XXZZ= -90.0118 YYZZ= -46.5972 XXYZ= 0.1701 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 2.914898428577D+02 E-N=-1.425283431866D+03 KE= 3.574237717326D+02 Exact polarizability: 65.792 0.000 49.792 0.002 -0.078 31.675 Approx polarizability: 108.160 0.000 68.140 0.008 -0.083 46.920 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000394 0.000003242 0.000560083 2 6 -0.000062458 0.000032018 -0.000474660 3 6 0.000024641 -0.000021873 -0.000219100 4 1 0.000075100 0.000075023 0.000013032 5 1 -0.000067435 -0.000059794 0.000007039 6 6 -0.000024631 -0.000022128 -0.000303438 7 1 -0.000080435 0.000053401 0.000013476 8 1 0.000072785 -0.000038016 0.000007385 9 6 0.000062293 0.000032103 -0.000224429 10 8 -0.000060980 -0.000023477 0.000586023 11 1 -0.000000222 -0.000007112 -0.000647902 12 8 0.000060948 -0.000023387 0.000682492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682492 RMS 0.000236582 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 115 basis functions, 216 primitive gaussians, 115 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 291.4898428577 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 115 NBsUse= 115 1.00D-06 NBFU= 115 The nuclear repulsion energy is now 291.4898428577 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) = -360.666840118 A.U. after 9 cycles Convg = 0.4354D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 115 NOA= 26 NOB= 26 NVA= 89 NVB= 89 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 49.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14381 -19.14380 -14.39380 -10.31596 -10.31595 Alpha occ. eigenvalues -- -10.21974 -10.21954 -1.07075 -1.05238 -0.95605 Alpha occ. eigenvalues -- -0.81046 -0.70305 -0.62188 -0.62121 -0.50935 Alpha occ. eigenvalues -- -0.48689 -0.46005 -0.44741 -0.42555 -0.42163 Alpha occ. eigenvalues -- -0.41925 -0.41311 -0.35502 -0.29490 -0.29055 Alpha occ. eigenvalues -- -0.26134 Alpha virt. eigenvalues -- -0.02285 0.02242 0.07457 0.09494 0.12824 Alpha virt. eigenvalues -- 0.13713 0.16324 0.18212 0.20790 0.22922 Alpha virt. eigenvalues -- 0.28571 0.31203 0.33691 0.41054 0.48084 Alpha virt. eigenvalues -- 0.52163 0.55005 0.58648 0.59034 0.59209 Alpha virt. eigenvalues -- 0.61108 0.61253 0.64646 0.68083 0.71011 Alpha virt. eigenvalues -- 0.74084 0.75617 0.81817 0.82057 0.82433 Alpha virt. eigenvalues -- 0.86118 0.86688 0.88036 0.88745 0.91546 Alpha virt. eigenvalues -- 0.93050 1.00448 1.04387 1.05619 1.08139 Alpha virt. eigenvalues -- 1.15861 1.21200 1.27750 1.35600 1.36235 Alpha virt. eigenvalues -- 1.38644 1.42743 1.56075 1.65235 1.68944 Alpha virt. eigenvalues -- 1.70437 1.74833 1.75775 1.76500 1.77656 Alpha virt. eigenvalues -- 1.79531 1.80666 1.88905 1.91460 1.93432 Alpha virt. eigenvalues -- 1.96879 1.98725 2.02318 2.06092 2.07494 Alpha virt. eigenvalues -- 2.16995 2.17588 2.34590 2.35940 2.40867 Alpha virt. eigenvalues -- 2.43778 2.45020 2.56646 2.61168 2.64878 Alpha virt. eigenvalues -- 2.66854 2.73617 2.84532 2.95606 2.96580 Alpha virt. eigenvalues -- 3.10081 3.15929 3.93497 3.98336 4.05812 Alpha virt. eigenvalues -- 4.13093 4.42145 4.47631 4.78789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.262623 0.237596 -0.126391 0.001944 0.001790 -0.126392 2 C 0.237596 4.317753 0.328382 -0.022317 -0.021370 -0.028535 3 C -0.126391 0.328382 5.384902 0.359782 0.362035 0.216441 4 H 0.001944 -0.022317 0.359782 0.524017 -0.023531 -0.024537 5 H 0.001790 -0.021370 0.362035 -0.023531 0.505447 -0.023425 6 C -0.126392 -0.028535 0.216441 -0.024537 -0.023425 5.384903 7 H 0.001948 0.001575 -0.024531 -0.006040 0.002269 0.359738 8 H 0.001786 0.001500 -0.023430 0.002271 -0.005697 0.362077 9 C 0.237593 -0.019688 -0.028535 0.001571 0.001504 0.328379 10 O -0.075708 0.000492 0.003645 -0.000030 -0.000028 -0.074897 11 H 0.278064 -0.012848 0.007284 -0.000136 -0.000131 0.007284 12 O -0.075707 0.618380 -0.074897 0.000526 0.000487 0.003645 7 8 9 10 11 12 1 N 0.001948 0.001786 0.237593 -0.075708 0.278064 -0.075707 2 C 0.001575 0.001500 -0.019688 0.000492 -0.012848 0.618380 3 C -0.024531 -0.023430 -0.028535 0.003645 0.007284 -0.074897 4 H -0.006040 0.002271 0.001571 -0.000030 -0.000136 0.000526 5 H 0.002269 -0.005697 0.001504 -0.000028 -0.000131 0.000487 6 C 0.359738 0.362077 0.328379 -0.074897 0.007284 0.003645 7 H 0.524065 -0.023531 -0.022312 0.000531 -0.000136 -0.000030 8 H -0.023531 0.505399 -0.021374 0.000482 -0.000131 -0.000028 9 C -0.022312 -0.021374 4.317776 0.618378 -0.012848 0.000492 10 O 0.000531 0.000482 0.618378 7.990401 0.003482 -0.000022 11 H -0.000136 -0.000131 -0.012848 0.003482 0.377053 0.003482 12 O -0.000030 -0.000028 0.000492 -0.000022 0.003482 7.990405 Mulliken atomic charges: 1 1 N -0.619147 2 C 0.599079 3 C -0.384688 4 H 0.186480 5 H 0.200649 6 C -0.384684 7 H 0.186454 8 H 0.200676 9 C 0.599063 10 O -0.466727 11 H 0.349578 12 O -0.466734 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.269569 2 C 0.599079 3 C 0.002442 4 H 0.000000 5 H 0.000000 6 C 0.002446 7 H 0.000000 8 H 0.000000 9 C 0.599063 10 O -0.466727 11 H 0.000000 12 O -0.466734 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.864654 2 C 1.092799 3 C -0.040625 4 H 0.009420 5 H 0.019802 6 C -0.040622 7 H 0.009418 8 H 0.019804 9 C 1.092788 10 O -0.758625 11 H 0.219127 12 O -0.758631 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.645528 2 C 1.092799 3 C -0.011403 4 H 0.000000 5 H 0.000000 6 C -0.011400 7 H 0.000000 8 H 0.000000 9 C 1.092788 10 O -0.758625 11 H 0.000000 12 O -0.758631 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 689.5156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -1.9143 Z= 0.1509 Tot= 1.9202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2702 YY= -34.5618 ZZ= -37.8068 XY= 0.0000 XZ= -0.0018 YZ= -0.1171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7239 YY= 7.9844 ZZ= 4.7395 XY= 0.0000 XZ= -0.0018 YZ= -0.1171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 11.9343 ZZZ= 0.2675 XYY= 0.0000 XXY= -13.7699 XXZ= 0.3401 XZZ= 0.0000 YZZ= -0.5105 YYZ= 0.3458 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.7888 YYYY= -232.5107 ZZZZ= -45.4579 XXXY= 0.0002 XXXZ= -0.0032 YYYX= 0.0001 YYYZ= -0.5731 ZZZX= 0.0007 ZZZY= -0.3050 XXYY= -135.3327 XXZZ= -90.0117 YYZZ= -46.5973 XXYZ= -0.1844 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 2.914898428577D+02 E-N=-1.425283444829D+03 KE= 3.574237784526D+02 Exact polarizability: 65.792 0.000 49.793 0.002 0.088 31.675 Approx polarizability: 108.161 0.000 68.141 0.008 0.103 46.920 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000212 0.000003664 -0.000730849 2 6 -0.000062186 0.000031728 0.000579697 3 6 0.000024808 -0.000021741 0.000174563 4 1 -0.000065106 -0.000066322 -0.000008595 5 1 0.000072668 0.000081418 -0.000014536 6 6 -0.000024836 -0.000021944 0.000090225 7 1 0.000059769 -0.000088078 -0.000008221 8 1 -0.000067319 0.000103062 -0.000014119 9 6 0.000061378 0.000031982 0.000829929 10 8 -0.000060037 -0.000023161 -0.000808130 11 1 -0.000000082 -0.000007305 0.000621695 12 8 0.000060730 -0.000023302 -0.000711660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829929 RMS 0.000298677 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 3.5139549197D-04 Isotropic polarizability= 49.09 Bohr**3. 1 2 3 1 0.657924D+02 2 0.291011D-05 0.497941D+02 3 0.212792D-02 0.503059D-02 0.316747D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.6672203415D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 1.4398101112D-03 Max difference in off-diagonal hyperpolarizabilities= 2.1737281214D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.319834D-03 K= 2 block: 1 2 1 -0.926339D+02 2 0.108714D-03 0.448392D+02 K= 3 block: 1 2 3 1 -0.566688D-01 2 0.553572D-02 -0.302564D-01 3 0.135878D-04 -0.441399D+02 -0.140772D-01 Full mass-weighted force constant matrix: Low frequencies --- -13.6435 -10.7571 -8.9380 -0.0016 -0.0014 -0.0006 Low frequencies --- 79.6031 136.3785 387.4979 Diagonal vibrational polarizability: 13.4497012 7.7297248 18.5117671 Diagonal vibrational hyperpolarizability: 0.0000895 -27.4359793 -0.0525221 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 -- 79.5964 136.3776 387.4979 Red. masses -- 1.7957 11.0854 10.3415 Frc consts -- 0.0067 0.1215 0.9149 IR Inten -- 0.0000 7.1676 21.7310 Raman Activ -- 0.1131 0.0070 1.1817 Depolar (P) -- 0.7500 0.7500 0.6201 Depolar (U) -- 0.8571 0.8571 0.7655 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.64 0.00 0.30 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.11 0.00 3 6 0.00 0.00 0.17 0.00 0.00 0.04 0.05 0.22 0.00 4 1 -0.22 -0.19 0.38 -0.01 0.01 0.04 0.01 0.24 0.00 5 1 0.22 0.19 0.38 0.01 -0.01 0.04 0.01 0.24 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 -0.05 0.22 0.00 7 1 -0.22 0.19 -0.38 0.01 0.01 0.04 -0.01 0.24 0.00 8 1 0.22 -0.19 -0.38 -0.01 -0.01 0.04 -0.01 0.24 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.11 0.00 10 8 0.00 0.00 0.08 0.00 0.00 -0.39 0.22 -0.42 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.51 0.00 0.30 0.00 12 8 0.00 0.00 -0.08 0.00 0.00 -0.39 -0.22 -0.42 0.00 4 5 6 A A A Frequencies -- 536.0577 539.9984 565.7512 Red. masses -- 4.0735 1.6333 3.1911 Frc consts -- 0.6897 0.2806 0.6018 IR Inten -- 5.1243 4.5154 0.0001 Raman Activ -- 3.0869 2.6349 1.5372 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 7 0.15 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 2 6 0.10 0.10 0.00 0.00 0.00 -0.15 0.00 0.00 0.28 3 6 -0.13 0.17 0.00 0.00 0.00 -0.02 0.00 0.00 0.07 4 1 -0.26 0.29 0.00 -0.11 -0.33 0.22 0.00 0.42 -0.16 5 1 -0.26 0.28 0.00 0.11 0.33 0.22 0.00 -0.42 -0.16 6 6 -0.13 -0.17 0.00 0.00 0.00 -0.02 0.00 0.00 -0.07 7 1 -0.26 -0.28 -0.01 0.11 -0.33 0.22 0.00 -0.42 0.16 8 1 -0.26 -0.29 0.00 -0.11 0.33 0.22 0.00 0.42 0.16 9 6 0.10 -0.10 0.00 0.00 0.00 -0.15 0.00 0.00 -0.28 10 8 -0.02 0.21 0.00 0.00 0.00 0.05 0.00 0.00 0.11 11 1 0.40 0.00 0.00 0.00 0.00 0.52 0.00 0.00 0.00 12 8 -0.02 -0.21 0.00 0.00 0.00 0.05 0.00 0.00 -0.11 7 8 9 A A A Frequencies -- 629.6660 635.3593 686.6879 Red. masses -- 12.2135 5.6753 1.2793 Frc consts -- 2.8531 1.3498 0.3554 IR Inten -- 4.8997 32.1542 127.9033 Raman Activ -- 10.6510 1.4861 1.3779 Depolar (P) -- 0.1764 0.7500 0.7500 Depolar (U) -- 0.2998 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.26 0.00 -0.01 0.00 0.00 0.00 0.00 -0.11 2 6 -0.41 0.00 0.00 -0.08 0.22 0.00 0.00 0.00 0.06 3 6 -0.10 0.02 0.00 0.27 0.17 0.00 0.00 0.00 0.02 4 1 0.04 -0.14 0.01 0.27 0.14 0.02 0.04 0.07 -0.04 5 1 0.04 -0.14 -0.01 0.27 0.14 -0.02 -0.04 -0.07 -0.04 6 6 0.10 0.02 0.00 0.27 -0.17 0.00 0.00 0.00 0.02 7 1 -0.04 -0.14 0.01 0.27 -0.14 -0.02 -0.04 0.07 -0.04 8 1 -0.04 -0.14 -0.01 0.27 -0.14 0.02 0.04 -0.07 -0.04 9 6 0.41 0.00 0.00 -0.08 -0.22 0.00 0.00 0.00 0.06 10 8 0.44 0.13 0.00 -0.19 -0.05 0.00 0.00 0.00 -0.03 11 1 0.00 -0.26 0.00 0.48 0.00 0.00 0.00 0.00 0.97 12 8 -0.44 0.13 0.00 -0.19 0.05 0.00 0.00 0.00 -0.03 10 11 12 A A A Frequencies -- 838.1913 846.0811 908.4539 Red. masses -- 1.5030 6.2765 2.4853 Frc consts -- 0.6222 2.6472 1.2085 IR Inten -- 10.1194 5.6918 12.9832 Raman Activ -- 1.2502 9.7769 1.7080 Depolar (P) -- 0.7500 0.1099 0.7500 Depolar (U) -- 0.8571 0.1981 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.05 0.00 0.38 0.00 0.20 0.00 0.00 2 6 0.00 0.00 -0.12 -0.02 0.13 0.00 -0.03 0.06 0.00 3 6 0.00 0.00 0.08 -0.02 -0.36 0.00 -0.05 -0.17 0.00 4 1 0.43 0.11 -0.20 -0.08 -0.31 -0.01 0.08 -0.26 -0.02 5 1 -0.43 -0.11 -0.20 -0.08 -0.31 0.01 0.08 -0.26 0.02 6 6 0.00 0.00 0.08 0.02 -0.36 0.00 -0.05 0.17 0.00 7 1 -0.43 0.11 -0.20 0.08 -0.31 -0.01 0.08 0.26 0.02 8 1 0.43 -0.11 -0.20 0.08 -0.31 0.01 0.08 0.26 -0.02 9 6 0.00 0.00 -0.12 0.02 0.13 0.00 -0.03 -0.06 0.00 10 8 0.00 0.00 0.03 0.08 0.03 0.00 -0.06 0.01 0.00 11 1 0.00 0.00 0.10 0.00 0.39 0.00 0.76 0.00 0.00 12 8 0.00 0.00 0.03 -0.08 0.03 0.00 -0.06 -0.01 0.00 13 14 15 A A A Frequencies -- 1014.2354 1037.5343 1176.4874 Red. masses -- 2.2377 2.3257 1.2438 Frc consts -- 1.3562 1.4751 1.0143 IR Inten -- 3.0595 0.0000 0.9646 Raman Activ -- 5.9378 0.0011 2.3838 Depolar (P) -- 0.4892 0.7350 0.7500 Depolar (U) -- 0.6570 0.8472 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 2 6 -0.02 -0.01 0.00 0.00 0.00 0.15 0.00 0.00 -0.09 3 6 0.23 0.01 0.00 0.00 0.00 -0.19 0.00 0.00 0.05 4 1 0.44 -0.18 0.01 -0.17 -0.42 0.13 -0.32 0.38 0.00 5 1 0.44 -0.18 -0.01 0.17 0.42 0.13 0.32 -0.38 0.00 6 6 -0.23 0.01 0.00 0.00 0.00 0.19 0.00 0.00 0.05 7 1 -0.44 -0.18 0.01 -0.17 0.42 -0.13 0.32 0.38 0.00 8 1 -0.44 -0.18 -0.01 0.17 -0.42 -0.13 -0.32 -0.38 0.00 9 6 0.02 -0.01 0.00 0.00 0.00 -0.15 0.00 0.00 -0.09 10 8 0.01 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.08 12 8 -0.01 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 1186.1004 1255.4144 1273.5335 Red. masses -- 3.0356 1.1141 2.0234 Frc consts -- 2.5162 1.0345 1.9335 IR Inten -- 169.7413 0.0003 48.4078 Raman Activ -- 0.4597 8.9112 4.1396 Depolar (P) -- 0.7500 0.7500 0.7154 Depolar (U) -- 0.8571 0.8571 0.8341 Atom AN X Y Z X Y Z X Y Z 1 7 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 2 6 0.13 0.23 0.00 0.00 0.00 0.04 0.03 0.08 0.00 3 6 -0.06 -0.07 0.00 0.00 0.00 0.06 0.15 -0.08 0.00 4 1 0.17 -0.20 -0.04 0.44 -0.24 -0.02 -0.31 0.36 -0.02 5 1 0.17 -0.20 0.04 -0.44 0.24 -0.02 -0.31 0.36 0.02 6 6 -0.06 0.07 0.00 0.00 0.00 -0.06 -0.15 -0.08 0.00 7 1 0.17 0.20 0.04 0.44 0.24 0.02 0.31 0.36 -0.02 8 1 0.17 0.20 -0.04 -0.44 -0.24 0.02 0.31 0.36 0.01 9 6 0.13 -0.23 0.00 0.00 0.00 -0.04 -0.03 0.08 0.00 10 8 0.00 0.03 0.00 0.00 0.00 0.01 0.04 0.01 0.00 11 1 -0.73 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 12 8 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 19 20 21 A A A Frequencies -- 1326.0375 1359.4621 1378.7770 Red. masses -- 1.6765 4.1740 1.9459 Frc consts -- 1.7368 4.5451 2.1795 IR Inten -- 25.5727 118.9847 52.4964 Raman Activ -- 0.2188 0.1120 1.1075 Depolar (P) -- 0.7500 0.6115 0.7500 Depolar (U) -- 0.8571 0.7589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.00 0.00 0.00 -0.23 0.00 0.23 0.00 0.00 2 6 -0.02 -0.04 0.00 0.12 0.29 0.00 0.00 -0.02 0.00 3 6 -0.08 0.14 0.00 -0.08 -0.02 0.00 0.03 -0.01 0.00 4 1 0.36 -0.32 0.04 0.27 -0.30 -0.02 -0.10 0.05 0.03 5 1 0.36 -0.32 -0.04 0.27 -0.30 0.02 -0.10 0.05 -0.03 6 6 -0.08 -0.14 0.00 0.08 -0.02 0.00 0.03 0.01 0.00 7 1 0.36 0.32 -0.04 -0.27 -0.30 -0.02 -0.10 -0.05 -0.03 8 1 0.36 0.32 0.04 -0.27 -0.30 0.02 -0.10 -0.05 0.03 9 6 -0.02 0.04 0.00 -0.12 0.29 0.00 0.00 0.02 0.00 10 8 0.01 0.00 0.00 0.01 -0.05 0.00 -0.08 -0.02 0.00 11 1 -0.10 0.00 0.00 0.00 -0.25 0.00 -0.94 0.00 0.00 12 8 0.01 0.00 0.00 -0.01 -0.05 0.00 -0.08 0.02 0.00 22 23 24 A A A Frequencies -- 1486.0356 1507.9607 1841.6886 Red. masses -- 1.0738 1.0965 9.8371 Frc consts -- 1.3971 1.4691 19.6584 IR Inten -- 0.0521 12.8771 753.6537 Raman Activ -- 15.5721 13.5471 1.1325 Depolar (P) -- 0.7500 0.5417 0.7500 Depolar (U) -- 0.8571 0.7028 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.00 0.00 -0.01 0.00 -0.10 0.00 0.00 2 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.46 -0.22 0.00 3 6 -0.04 -0.03 0.00 0.04 0.04 0.00 -0.04 0.02 0.00 4 1 0.27 0.28 -0.31 -0.26 -0.28 0.32 0.03 -0.06 0.01 5 1 0.27 0.28 0.31 -0.26 -0.28 -0.32 0.03 -0.06 -0.01 6 6 -0.04 0.03 0.00 -0.04 0.04 0.00 -0.04 -0.02 0.00 7 1 0.27 -0.28 0.31 0.26 -0.28 0.32 0.03 0.06 -0.01 8 1 0.27 -0.28 -0.31 0.26 -0.28 -0.32 0.03 0.06 0.01 9 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.46 0.22 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.13 0.00 11 1 -0.03 0.00 0.00 0.00 -0.01 0.00 0.50 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.13 0.00 25 26 27 A A A Frequencies -- 1882.7739 3087.6864 3093.9135 Red. masses -- 12.7027 1.0604 1.0623 Frc consts -- 26.5303 5.9566 5.9911 IR Inten -- 53.8856 14.5699 1.1900 Raman Activ -- 31.7832 33.6003 172.2507 Depolar (P) -- 0.3735 0.7500 0.0180 Depolar (U) -- 0.5438 0.8571 0.0353 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.55 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 0.00 0.03 0.04 0.00 -0.03 -0.04 0.00 4 1 0.05 -0.06 0.02 -0.19 -0.22 -0.41 0.19 0.21 0.41 5 1 0.05 -0.07 -0.02 -0.19 -0.22 0.41 0.19 0.21 -0.41 6 6 0.03 0.03 0.00 0.03 -0.04 0.00 0.03 -0.04 0.00 7 1 -0.05 -0.06 0.02 -0.19 0.22 0.41 -0.19 0.22 0.41 8 1 -0.05 -0.07 -0.02 -0.19 0.22 -0.41 -0.19 0.21 -0.41 9 6 -0.55 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.33 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3122.1566 3137.1857 3611.8704 Red. masses -- 1.1061 1.1035 1.0789 Frc consts -- 6.3526 6.3986 8.2924 IR Inten -- 0.0000 6.6593 52.2759 Raman Activ -- 55.6098 80.2663 112.6665 Depolar (P) -- 0.7500 0.7500 0.2517 Depolar (U) -- 0.8571 0.8571 0.4021 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 4 1 0.20 0.23 0.40 -0.20 -0.23 -0.40 0.00 0.00 0.00 5 1 -0.20 -0.23 0.40 0.20 0.23 -0.40 0.00 0.00 0.00 6 6 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.00 7 1 0.20 -0.23 -0.40 0.20 -0.23 -0.40 0.00 0.00 0.00 8 1 -0.20 0.23 -0.40 -0.20 0.23 -0.40 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -1.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Molecular mass: 99.03203 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 306.30888 804.530461088.57748 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 -0.00008 Z 0.00001 0.00008 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28277 0.10766 0.07957 Rotational constants (GHZ): 5.89190 2.24322 1.65789 Zero-point vibrational energy 242653.9 (Joules/Mol) 57.99569 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.52 196.22 557.52 771.27 776.94 (Kelvin) 813.99 905.95 914.14 987.99 1205.97 1217.32 1307.06 1459.26 1492.78 1692.70 1706.53 1806.26 1832.33 1907.87 1955.96 1983.75 2138.07 2169.62 2649.78 2708.89 4442.49 4451.45 4492.08 4513.70 5196.67 Zero-point correction= 0.092422 (Hartree/Particle) Thermal correction to Energy= 0.098351 Thermal correction to Enthalpy= 0.099295 Thermal correction to Gibbs Free Energy= 0.062135 Sum of electronic and zero-point Energies= -360.574362 Sum of electronic and thermal Energies= -360.568433 Sum of electronic and thermal Enthalpies= -360.567489 Sum of electronic and thermal Free Energies= -360.604649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.716 21.245 78.210 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.689 Rotational 0.889 2.981 27.086 Vibrational 59.939 15.283 11.435 Vibration 1 0.600 1.963 3.901 Vibration 2 0.614 1.917 2.854 Vibration 3 0.756 1.497 1.010 Vibration 4 0.891 1.170 0.574 Vibration 5 0.895 1.162 0.565 Vibration 6 0.922 1.105 0.512 Q Log10(Q) Ln(Q) Total Bot 0.262941D-28 -28.580142 -65.808208 Total V=0 0.852986D+14 13.930942 32.077179 Vib (Bot) 0.366111D-41 -41.436387 -95.410808 Vib (Bot) 1 0.258751D+01 0.412882 0.950696 Vib (Bot) 2 0.149241D+01 0.173890 0.400396 Vib (Bot) 3 0.464137D+00 -0.333354 -0.767576 Vib (Bot) 4 0.296656D+00 -0.527746 -1.215181 Vib (Bot) 5 0.293399D+00 -0.532541 -1.226220 Vib (Bot) 6 0.273178D+00 -0.563554 -1.297632 Vib (V=0) 0.118767D+02 1.074696 2.474579 Vib (V=0) 1 0.313538D+01 0.496290 1.142749 Vib (V=0) 2 0.207394D+01 0.316797 0.729453 Vib (V=0) 3 0.118222D+01 0.072698 0.167393 Vib (V=0) 4 0.108138D+01 0.033979 0.078240 Vib (V=0) 5 0.107973D+01 0.033314 0.076708 Vib (V=0) 6 0.106976D+01 0.029286 0.067434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387363D+08 7.588119 17.472289 Rotational 0.185407D+06 5.268127 12.130311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002065 -0.000002640 -0.000085392 2 6 0.000034290 -0.000059910 0.000052522 3 6 -0.000003788 0.000032540 -0.000022267 4 1 -0.000009727 -0.000001643 0.000009678 5 1 -0.000011307 -0.000008345 -0.000011210 6 6 0.000031583 0.000009433 -0.000106605 7 1 0.000018711 0.000005548 0.000010087 8 1 -0.000019697 -0.000028828 -0.000010832 9 6 -0.000068372 0.000007748 0.000302770 10 8 0.000064182 -0.000013729 -0.000111063 11 1 0.000004149 0.000005997 -0.000013104 12 8 -0.000037958 0.000053829 -0.000014585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302770 RMS 0.000064335 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000002( 1) -0.000003( 13) -0.000085( 25) 2 C 0.000034( 2) -0.000060( 14) 0.000053( 26) 3 C -0.000004( 3) 0.000033( 15) -0.000022( 27) 4 H -0.000010( 4) -0.000002( 16) 0.000010( 28) 5 H -0.000011( 5) -0.000008( 17) -0.000011( 29) 6 C 0.000032( 6) 0.000009( 18) -0.000107( 30) 7 H 0.000019( 7) 0.000006( 19) 0.000010( 31) 8 H -0.000020( 8) -0.000029( 20) -0.000011( 32) 9 C -0.000068( 9) 0.000008( 21) 0.000303( 33) 10 O 0.000064( 10) -0.000014( 22) -0.000111( 34) 11 H 0.000004( 11) 0.000006( 23) -0.000013( 35) 12 O -0.000038( 12) 0.000054( 24) -0.000015( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000302770 RMS 0.000064335 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 --- 0.00053 0.00749 0.02023 0.03431 0.03682 Eigenvalues --- 0.04478 0.05055 0.05152 0.05183 0.06234 Eigenvalues --- 0.07695 0.10176 0.11498 0.16634 0.17992 Eigenvalues --- 0.21409 0.27558 0.28351 0.30672 0.45631 Eigenvalues --- 0.46910 0.59716 0.71595 0.74801 0.82597 Eigenvalues --- 0.83241 0.89220 1.26256 1.69539 1.78888 Angle between quadratic step and forces= 51.33 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000011 0.000064 0.000000 -0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.99984 0.00000 0.00000 -0.00001 0.00000 -0.99984 Y1 -1.51137 0.00000 0.00000 -0.00001 0.00000 -1.51138 Z1 -0.00002 -0.00009 0.00000 0.00008 0.00014 0.00011 X2 1.63331 0.00003 0.00000 -0.00001 0.00000 1.63331 Y2 -1.56685 -0.00006 0.00000 -0.00001 0.00000 -1.56685 Z2 -0.00027 0.00005 0.00000 0.00029 0.00036 0.00009 X3 2.52659 0.00000 0.00000 -0.00004 -0.00003 2.52656 Y3 1.18280 0.00003 0.00000 0.00005 0.00006 1.18286 Z3 -0.00007 -0.00002 0.00000 0.00005 0.00013 0.00005 X4 3.71871 -0.00001 0.00000 -0.00023 -0.00022 3.71849 Y4 1.49140 0.00000 0.00000 -0.00018 -0.00017 1.49123 Z4 -1.66161 0.00001 0.00000 -0.00008 0.00000 -1.66161 X5 3.71843 -0.00001 0.00000 0.00009 0.00009 3.71852 Y5 1.49113 -0.00001 0.00000 0.00013 0.00014 1.49127 Z5 1.66172 -0.00001 0.00000 -0.00011 -0.00003 1.66168 X6 0.10024 0.00003 0.00000 0.00006 0.00007 0.10031 Y6 2.78794 0.00001 0.00000 -0.00001 0.00000 2.78794 Z6 -0.00005 -0.00011 0.00000 0.00004 0.00011 0.00005 X7 -0.08184 0.00002 0.00000 -0.00031 -0.00030 -0.08215 Y7 4.00607 0.00001 0.00000 -0.00056 -0.00055 4.00552 Z7 -1.66140 0.00001 0.00000 -0.00027 -0.00021 -1.66161 X8 -0.08244 -0.00002 0.00000 0.00032 0.00032 -0.08212 Y8 4.00514 -0.00003 0.00000 0.00041 0.00043 4.00556 Z8 1.66192 -0.00001 0.00000 -0.00031 -0.00024 1.66168 X9 -2.08090 -0.00007 0.00000 -0.00001 0.00000 -2.08090 Y9 0.89027 0.00001 0.00000 -0.00001 0.00000 0.89027 Z9 -0.00131 0.00030 0.00000 0.00135 0.00140 0.00010 X10 -4.32587 0.00006 0.00000 0.00007 0.00008 -4.32579 Y10 1.32793 -0.00001 0.00000 0.00000 0.00001 1.32794 Z10 0.00077 -0.00011 0.00000 -0.00071 -0.00066 0.00011 X11 -2.05641 0.00000 0.00000 0.00000 0.00001 -2.05640 Y11 -3.10849 0.00001 0.00000 0.00000 0.00001 -3.10848 Z11 0.00091 -0.00001 0.00000 -0.00082 -0.00076 0.00015 X12 2.91425 -0.00004 0.00000 -0.00003 -0.00002 2.91423 Y12 -3.46174 0.00005 0.00000 0.00007 0.00008 -3.46167 Z12 0.00033 -0.00001 0.00000 -0.00030 -0.00022 0.00011 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-2.463951D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 22:22:25 2010.