Entering Gaussian System, Link 0=g03 Input=d00021.gjf Output=d00021.log Initial command: l1.exe .\gxx.inp d00021.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2296. 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; ----------- 2-Pyridinol ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.79815 -0.00003 -0.92391 C -0.80783 -0.00017 0.40702 C 0.34828 -0.00007 1.20205 C 1.57237 0.00019 0.54871 C 1.60885 0.00033 -0.85167 C 0.39741 0.00022 -1.53427 H 0.26295 -0.00019 2.28306 H 2.49434 0.00027 1.12404 H 2.54852 0.00053 -1.39404 H 0.37114 0.00032 -2.62251 O -2.01631 -0.00041 1.01831 H -2.67387 -0.00043 0.29931 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 -0.798148 -0.000030 -0.923906 2 6 0 -0.807834 -0.000172 0.407015 3 6 0 0.348285 -0.000069 1.202051 4 6 0 1.572370 0.000186 0.548710 5 6 0 1.608852 0.000330 -0.851670 6 6 0 0.397408 0.000220 -1.534275 7 1 0 0.262950 -0.000186 2.283059 8 1 0 2.494336 0.000269 1.124038 9 1 0 2.548518 0.000526 -1.394043 10 1 0 0.371142 0.000325 -2.622509 11 8 0 -2.016314 -0.000407 1.018312 12 1 0 -2.673873 -0.000434 0.299308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.330956 0.000000 3 C 2.415368 1.403101 0.000000 4 C 2.790690 2.384418 1.387529 0.000000 5 C 2.408084 2.724823 2.409730 1.400855 0.000000 6 C 1.342350 2.284998 2.736767 2.391519 1.390520 7 H 3.377951 2.160120 1.084371 2.173142 3.411448 8 H 3.877438 3.379120 2.147468 1.086749 2.165065 9 H 3.379527 3.809056 3.403047 2.174202 1.084961 10 H 2.062157 3.250847 3.824629 3.391103 2.160509 11 O 2.292626 1.354292 2.371727 3.619278 4.079051 12 H 2.239329 1.869144 3.154106 4.253561 4.434691 6 7 8 9 10 6 C 0.000000 7 H 3.819701 0.000000 8 H 3.385814 2.514441 0.000000 9 H 2.155676 4.329538 2.518664 0.000000 10 H 1.088551 4.906761 4.306341 2.500019 0.000000 11 O 3.513083 2.606651 4.511889 5.163056 4.353794 12 H 3.576981 3.544037 5.233599 5.490064 4.220086 11 12 11 O 0.000000 12 H 0.974346 0.000000 Stoichiometry C5H5NO Framework group C1[X(C5H5NO)] 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 0.341132 -1.172293 -0.000002 2 6 0 0.903944 0.033811 -0.000008 3 6 0 0.183685 1.237937 0.000000 4 6 0 -1.201268 1.153423 0.000001 5 6 0 -1.817357 -0.104683 -0.000001 6 6 0 -0.999994 -1.229611 0.000004 7 1 0 0.711252 2.185320 0.000004 8 1 0 -1.800079 2.060313 0.000003 9 1 0 -2.897512 -0.206692 -0.000003 10 1 0 -1.429097 -2.230019 0.000003 11 8 0 2.257207 0.086592 0.000003 12 1 0 2.555800 -0.840873 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8187987 2.7604166 1.8722352 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 0.644646110678 -2.215312954645 -0.000003633908 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 0.644646110678 -2.215312954645 -0.000003633908 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 0.644646110678 -2.215312954645 -0.000003633908 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 0.644646110678 -2.215312954645 -0.000003633908 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.708206576158 0.063893463882 -0.000014391240 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 1.708206576158 0.063893463882 -0.000014391240 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 1.708206576158 0.063893463882 -0.000014391240 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.708206576158 0.063893463882 -0.000014391240 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.347113976910 2.339362702469 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.347113976910 2.339362702469 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.347113976910 2.339362702469 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.347113976910 2.339362702469 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.270067677836 2.179653221639 0.000002614754 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.270067677836 2.179653221639 0.000002614754 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.270067677836 2.179653221639 0.000002614754 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.270067677836 2.179653221639 0.000002614754 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.434307648600 -0.197821932247 -0.000002004380 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.434307648600 -0.197821932247 -0.000002004380 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.434307648600 -0.197821932247 -0.000002004380 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.434307648600 -0.197821932247 -0.000002004380 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.889714741929 -2.323628424623 0.000007750962 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.889714741929 -2.323628424623 0.000007750962 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.889714741929 -2.323628424623 0.000007750962 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.889714741929 -2.323628424623 0.000007750962 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.344072215037 4.129655563891 0.000008467713 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.344072215037 4.129655563891 0.000008467713 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.401656418991 3.893427243547 0.000005213508 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -3.401656418991 3.893427243547 0.000005213508 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.475504653901 -0.390590961140 -0.000006326443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.475504653901 -0.390590961140 -0.000006326443 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.700601444524 -4.214124611501 0.000005343320 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -2.700601444524 -4.214124611501 0.000005343320 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 4.265502772896 0.163636101424 0.000005924570 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 O11 Shell 34 SP 3 bf 100 - 103 4.265502772896 0.163636101424 0.000005924570 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 O11 Shell 35 SP 1 bf 104 - 107 4.265502772896 0.163636101424 0.000005924570 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 4.265502772896 0.163636101424 0.000005924570 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 4.829762436248 -1.589019550390 0.000006589104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 4.829762436248 -1.589019550390 0.000006589104 0.1612777588D+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 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2058787641 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -323.515881219 A.U. after 14 cycles Convg = 0.5241D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 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. 30 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.48D-15 Conv= 1.00D-12. Inverted reduced A of dimension 213 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18004 -14.33020 -10.28077 -10.22633 -10.21027 Alpha occ. eigenvalues -- -10.19653 -10.19294 -1.07229 -0.93427 -0.80427 Alpha occ. eigenvalues -- -0.75355 -0.64452 -0.62570 -0.54981 -0.51210 Alpha occ. eigenvalues -- -0.48036 -0.44501 -0.42980 -0.41115 -0.39687 Alpha occ. eigenvalues -- -0.36770 -0.34783 -0.28584 -0.27034 -0.23465 Alpha virt. eigenvalues -- -0.02153 0.00483 0.09037 0.09819 0.14460 Alpha virt. eigenvalues -- 0.15413 0.16874 0.17673 0.23316 0.26844 Alpha virt. eigenvalues -- 0.30367 0.32654 0.33635 0.45771 0.50696 Alpha virt. eigenvalues -- 0.50928 0.51300 0.57805 0.58873 0.59619 Alpha virt. eigenvalues -- 0.59789 0.60123 0.62187 0.65296 0.65466 Alpha virt. eigenvalues -- 0.66218 0.68716 0.75541 0.81252 0.83241 Alpha virt. eigenvalues -- 0.84061 0.85063 0.86496 0.90538 0.90723 Alpha virt. eigenvalues -- 0.95458 0.96106 0.97866 1.01478 1.04883 Alpha virt. eigenvalues -- 1.09448 1.15869 1.23123 1.23984 1.24479 Alpha virt. eigenvalues -- 1.34993 1.38877 1.44490 1.46210 1.46521 Alpha virt. eigenvalues -- 1.48127 1.51276 1.61455 1.70668 1.73262 Alpha virt. eigenvalues -- 1.78071 1.81146 1.84759 1.91864 1.92537 Alpha virt. eigenvalues -- 1.95679 1.99175 2.09157 2.13629 2.16893 Alpha virt. eigenvalues -- 2.18107 2.23985 2.28337 2.31979 2.32858 Alpha virt. eigenvalues -- 2.44514 2.50932 2.52118 2.56908 2.62937 Alpha virt. eigenvalues -- 2.65036 2.69419 2.71337 2.78411 2.87539 Alpha virt. eigenvalues -- 2.93317 3.14252 3.40002 3.91572 4.06057 Alpha virt. eigenvalues -- 4.14493 4.21103 4.25163 4.40569 4.62873 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18004 -14.33020 -10.28077 -10.22633 -10.21027 1 1 N 1S 0.00004 0.99273 -0.00015 -0.00013 -0.00002 2 2S 0.00022 0.03473 0.00016 0.00019 -0.00010 3 2PX -0.00006 -0.00076 0.00003 0.00016 0.00002 4 2PY -0.00001 0.00123 -0.00014 -0.00005 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00177 0.00372 -0.00145 -0.00132 0.00091 7 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2S 0.00005 0.00000 0.00000 0.05476 0.06012 Gross orbital populations: 1 1 1 N 1S 1.99217 2 2S 0.79767 3 2PX 0.83712 4 2PY 0.89832 5 2PZ 0.70442 6 3S 0.98523 7 3PX 0.34403 8 3PY 0.45119 9 3PZ 0.50100 10 4XX -0.00171 11 4YY -0.01058 12 4ZZ -0.01914 13 4XY 0.00803 14 4XZ 0.00609 15 4YZ 0.00623 16 2 C 1S 1.99185 17 2S 0.72670 18 2PX 0.65571 19 2PY 0.77830 20 2PZ 0.57059 21 3S 0.27266 22 3PX 0.03337 23 3PY 0.06689 24 3PZ 0.33910 25 4XX 0.01336 26 4YY 0.00968 27 4ZZ -0.02791 28 4XY 0.02572 29 4XZ 0.01729 30 4YZ 0.00991 31 3 C 1S 1.99183 32 2S 0.70482 33 2PX 0.75992 34 2PY 0.74304 35 2PZ 0.60066 36 3S 0.51951 37 3PX 0.18002 38 3PY 0.20759 39 3PZ 0.45143 40 4XX 0.00276 41 4YY 0.00895 42 4ZZ -0.02409 43 4XY 0.01404 44 4XZ 0.00444 45 4YZ 0.00264 46 4 C 1S 1.99189 47 2S 0.71681 48 2PX 0.76588 49 2PY 0.76191 50 2PZ 0.53559 51 3S 0.51350 52 3PX 0.19517 53 3PY 0.20980 54 3PZ 0.40239 55 4XX 0.00296 56 4YY 0.00874 57 4ZZ -0.02465 58 4XY 0.01398 59 4XZ 0.00587 60 4YZ 0.00358 61 5 C 1S 1.99185 62 2S 0.70538 63 2PX 0.75002 64 2PY 0.75372 65 2PZ 0.59141 66 3S 0.51530 67 3PX 0.23020 68 3PY 0.15381 69 3PZ 0.45077 70 4XX 0.01504 71 4YY -0.00014 72 4ZZ -0.02418 73 4XY 0.01108 74 4XZ 0.00220 75 4YZ 0.00495 76 6 C 1S 1.99175 77 2S 0.72029 78 2PX 0.72393 79 2PY 0.77446 80 2PZ 0.54920 81 3S 0.44326 82 3PX 0.13104 83 3PY 0.21318 84 3PZ 0.38633 85 4XX 0.00721 86 4YY 0.01128 87 4ZZ -0.02578 88 4XY 0.02068 89 4XZ 0.00978 90 4YZ 0.00297 91 7 H 1S 0.52866 92 2S 0.32346 93 8 H 1S 0.53243 94 2S 0.32293 95 9 H 1S 0.53108 96 2S 0.33349 97 10 H 1S 0.53535 98 2S 0.32108 99 11 O 1S 1.99228 100 2S 0.90097 101 2PX 0.87662 102 2PY 0.95247 103 2PZ 1.10526 104 3S 0.99453 105 3PX 0.48437 106 3PY 0.55462 107 3PZ 0.73001 108 4XX 0.00883 109 4YY 0.01862 110 4ZZ -0.01314 111 4XY 0.00568 112 4XZ 0.00451 113 4YZ 0.00140 114 12 H 1S 0.46462 115 2S 0.12463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.847315 0.448414 -0.060781 -0.040781 -0.034259 0.448803 2 C 0.448414 4.388483 0.507328 -0.023140 -0.037156 -0.050484 3 C -0.060781 0.507328 4.992122 0.542362 -0.030289 -0.038480 4 C -0.040781 -0.023140 0.542362 4.841513 0.527901 -0.027304 5 C -0.034259 -0.037156 -0.030289 0.527901 4.944313 0.523965 6 C 0.448803 -0.050484 -0.038480 -0.027304 0.523965 4.757344 7 H 0.005353 -0.029512 0.346600 -0.044183 0.004941 0.000114 8 H -0.000007 0.004679 -0.043391 0.363125 -0.043893 0.005094 9 H 0.004679 0.000570 0.005112 -0.041777 0.355474 -0.037917 10 H -0.051580 0.003791 0.000346 0.004052 -0.060169 0.374804 11 O -0.081274 0.293441 -0.062255 0.001773 0.000518 0.002788 12 H 0.014181 -0.023201 0.008871 -0.000123 0.000068 0.000843 7 8 9 10 11 12 1 N 0.005353 -0.000007 0.004679 -0.051580 -0.081274 0.014181 2 C -0.029512 0.004679 0.000570 0.003791 0.293441 -0.023201 3 C 0.346600 -0.043391 0.005112 0.000346 -0.062255 0.008871 4 C -0.044183 0.363125 -0.041777 0.004052 0.001773 -0.000123 5 C 0.004941 -0.043893 0.355474 -0.060169 0.000518 0.000068 6 C 0.000114 0.005094 -0.037917 0.374804 0.002788 0.000843 7 H 0.575739 -0.005882 -0.000104 0.000026 -0.000448 -0.000521 8 H -0.005882 0.581180 -0.005312 -0.000175 -0.000063 0.000007 9 H -0.000104 -0.005312 0.586227 -0.002380 0.000005 -0.000003 10 H 0.000026 -0.000175 -0.002380 0.587895 -0.000070 -0.000115 11 O -0.000448 -0.000063 0.000005 -0.000070 8.233477 0.229152 12 H -0.000521 0.000007 -0.000003 -0.000115 0.229152 0.360096 Mulliken atomic charges: 1 1 N -0.500063 2 C 0.516787 3 C -0.167545 4 C -0.103418 5 C -0.151414 6 C 0.040431 7 H 0.147878 8 H 0.144639 9 H 0.135425 10 H 0.143576 11 O -0.617045 12 H 0.410746 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.500063 2 C 0.516787 3 C -0.019666 4 C 0.041221 5 C -0.015989 6 C 0.184008 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.206298 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.510302 2 C 0.737609 3 C -0.192123 4 C 0.180973 5 C -0.200799 6 C 0.283027 7 H 0.046732 8 H 0.027864 9 H 0.030509 10 H 0.003538 11 O -0.718665 12 H 0.311638 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.510302 2 C 0.737609 3 C -0.145391 4 C 0.208837 5 C -0.170290 6 C 0.286565 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.407028 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 630.4424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1451 Y= 0.3369 Z= 0.0000 Tot= 1.1936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7131 YY= -37.2229 ZZ= -41.9877 XY= -2.2026 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5948 YY= 1.0850 ZZ= -3.6798 XY= -2.2026 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6049 YYY= 5.3716 ZZZ= 0.0000 XYY= 0.3661 XXY= -11.0170 XXZ= 0.0000 XZZ= 5.3892 YZZ= -1.2283 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.1272 YYYY= -261.9477 ZZZZ= -40.0033 XXXY= -33.7502 XXXZ= 0.0002 YYYX= 4.9833 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.3718 XXZZ= -93.1231 YYZZ= -56.6944 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5774 N-N= 2.752058787641D+02 E-N=-1.303729443155D+03 KE= 3.205183455472D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18004 29.02568 2 (A)--O -14.33020 21.95986 3 (A)--O -10.28077 15.88468 4 (A)--O -10.22633 15.88094 5 (A)--O -10.21027 15.88030 6 (A)--O -10.19653 15.87957 7 (A)--O -10.19294 15.87990 8 (A)--O -1.07229 2.48780 9 (A)--O -0.93427 1.95126 10 (A)--O -0.80427 1.69496 11 (A)--O -0.75355 1.75766 12 (A)--O -0.64452 1.58638 13 (A)--O -0.62570 1.74746 14 (A)--O -0.54981 1.62912 15 (A)--O -0.51210 1.32923 16 (A)--O -0.48036 1.47797 17 (A)--O -0.44501 1.36908 18 (A)--O -0.42980 1.36381 19 (A)--O -0.41115 1.63216 20 (A)--O -0.39687 1.68625 21 (A)--O -0.36770 1.86036 22 (A)--O -0.34783 1.60933 23 (A)--O -0.28584 1.29309 24 (A)--O -0.27034 1.84539 25 (A)--O -0.23465 1.54692 26 (A)--V -0.02153 1.52156 27 (A)--V 0.00483 1.60539 28 (A)--V 0.09037 1.34675 29 (A)--V 0.09819 0.96724 30 (A)--V 0.14460 1.02626 31 (A)--V 0.15413 1.90653 32 (A)--V 0.16874 1.19940 33 (A)--V 0.17673 1.17705 34 (A)--V 0.23316 2.25889 35 (A)--V 0.26844 1.97800 36 (A)--V 0.30367 1.76635 37 (A)--V 0.32654 1.72572 38 (A)--V 0.33635 1.88332 39 (A)--V 0.45771 2.05758 40 (A)--V 0.50696 2.04715 41 (A)--V 0.50928 2.02822 42 (A)--V 0.51300 1.99790 43 (A)--V 0.57805 1.94625 44 (A)--V 0.58873 2.04203 45 (A)--V 0.59619 2.13890 46 (A)--V 0.59789 2.07481 47 (A)--V 0.60123 2.09002 48 (A)--V 0.62187 2.56069 49 (A)--V 0.65296 2.39764 50 (A)--V 0.65466 2.91544 51 (A)--V 0.66218 2.18172 52 (A)--V 0.68716 2.25384 53 (A)--V 0.75541 2.68424 54 (A)--V 0.81252 2.77090 55 (A)--V 0.83241 2.63753 56 (A)--V 0.84061 2.89967 57 (A)--V 0.85063 2.65757 58 (A)--V 0.86496 2.71841 59 (A)--V 0.90538 2.65857 60 (A)--V 0.90723 2.58763 61 (A)--V 0.95458 3.38933 62 (A)--V 0.96106 2.37822 63 (A)--V 0.97866 2.52903 64 (A)--V 1.01478 2.70431 65 (A)--V 1.04883 2.41120 66 (A)--V 1.09448 2.26023 67 (A)--V 1.15869 2.45868 68 (A)--V 1.23123 2.94442 69 (A)--V 1.23984 2.40316 70 (A)--V 1.24479 2.34063 71 (A)--V 1.34993 2.49869 72 (A)--V 1.38877 2.60707 73 (A)--V 1.44490 2.63231 74 (A)--V 1.46210 2.65464 75 (A)--V 1.46521 2.60923 76 (A)--V 1.48127 2.66715 77 (A)--V 1.51276 2.70097 78 (A)--V 1.61455 2.90992 79 (A)--V 1.70668 2.82329 80 (A)--V 1.73262 2.82793 81 (A)--V 1.78071 3.25503 82 (A)--V 1.81146 3.15970 83 (A)--V 1.84759 3.03860 84 (A)--V 1.91864 3.48622 85 (A)--V 1.92537 3.30403 86 (A)--V 1.95679 3.65791 87 (A)--V 1.99175 3.20545 88 (A)--V 2.09157 3.66354 89 (A)--V 2.13629 3.58095 90 (A)--V 2.16893 3.37259 91 (A)--V 2.18107 3.76113 92 (A)--V 2.23985 3.46168 93 (A)--V 2.28337 3.83684 94 (A)--V 2.31979 3.57985 95 (A)--V 2.32858 3.60371 96 (A)--V 2.44514 3.96642 97 (A)--V 2.50932 4.22454 98 (A)--V 2.52118 3.76972 99 (A)--V 2.56908 4.06836 100 (A)--V 2.62937 4.46871 101 (A)--V 2.65036 4.44610 102 (A)--V 2.69419 3.99258 103 (A)--V 2.71337 4.51319 104 (A)--V 2.78411 4.61757 105 (A)--V 2.87539 4.71678 106 (A)--V 2.93317 4.82262 107 (A)--V 3.14252 5.03710 108 (A)--V 3.40002 5.28581 109 (A)--V 3.91572 10.53657 110 (A)--V 4.06057 10.22764 111 (A)--V 4.14493 10.31716 112 (A)--V 4.21103 10.78074 113 (A)--V 4.25163 10.09856 114 (A)--V 4.40569 10.36608 115 (A)--V 4.62873 10.25795 Total kinetic energy from orbitals= 3.205183455472D+02 Exact polarizability: 77.561 0.760 66.509 0.000 0.000 22.346 Approx polarizability: 129.859 1.898 113.886 0.000 0.000 33.405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000117295 -0.000000166 0.000299701 2 6 0.000047829 0.000002559 -0.000434250 3 6 -0.000004167 -0.000000557 0.000126128 4 6 -0.000036645 -0.000000408 -0.000101354 5 6 0.000000579 0.000000528 0.000022809 6 6 0.000034332 -0.000001502 0.000084733 7 1 0.000033627 -0.000000088 -0.000027425 8 1 0.000019934 0.000000071 -0.000011878 9 1 0.000037731 0.000000180 0.000023660 10 1 0.000002795 0.000000287 0.000065309 11 8 0.000078738 -0.000000914 0.000009490 12 1 -0.000097458 0.000000009 -0.000056922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434250 RMS 0.000099802 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000117( 1) 0.000000( 13) 0.000300( 25) 2 C 0.000048( 2) 0.000003( 14) -0.000434( 26) 3 C -0.000004( 3) -0.000001( 15) 0.000126( 27) 4 C -0.000037( 4) 0.000000( 16) -0.000101( 28) 5 C 0.000001( 5) 0.000001( 17) 0.000023( 29) 6 C 0.000034( 6) -0.000002( 18) 0.000085( 30) 7 H 0.000034( 7) 0.000000( 19) -0.000027( 31) 8 H 0.000020( 8) 0.000000( 20) -0.000012( 32) 9 H 0.000038( 9) 0.000000( 21) 0.000024( 33) 10 H 0.000003( 10) 0.000000( 22) 0.000065( 34) 11 O 0.000079( 11) -0.000001( 23) 0.000009( 35) 12 H -0.000097( 12) 0.000000( 24) -0.000057( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000434250 RMS 0.000099802 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 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2058787641 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 275.2058787641 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) = -323.516870856 A.U. after 10 cycles Convg = 0.6108D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 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. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 55.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18285 -14.32978 -10.28066 -10.22426 -10.20809 Alpha occ. eigenvalues -- -10.19585 -10.19014 -1.07485 -0.93363 -0.80265 Alpha occ. eigenvalues -- -0.75230 -0.64364 -0.62492 -0.54993 -0.51083 Alpha occ. eigenvalues -- -0.47863 -0.44377 -0.43052 -0.41053 -0.39580 Alpha occ. eigenvalues -- -0.36744 -0.34805 -0.28452 -0.26999 -0.23411 Alpha virt. eigenvalues -- -0.02005 0.00611 0.08485 0.10211 0.14706 Alpha virt. eigenvalues -- 0.15542 0.17212 0.18150 0.23377 0.26928 Alpha virt. eigenvalues -- 0.30489 0.32839 0.33765 0.45923 0.50723 Alpha virt. eigenvalues -- 0.51108 0.51452 0.57868 0.59043 0.59929 Alpha virt. eigenvalues -- 0.60000 0.60287 0.62348 0.65260 0.65522 Alpha virt. eigenvalues -- 0.66347 0.68933 0.75168 0.81251 0.83547 Alpha virt. eigenvalues -- 0.84294 0.85185 0.86496 0.90652 0.91049 Alpha virt. eigenvalues -- 0.95094 0.96206 0.97716 1.01498 1.04924 Alpha virt. eigenvalues -- 1.09701 1.16015 1.22895 1.24104 1.24524 Alpha virt. eigenvalues -- 1.34934 1.38984 1.44627 1.46328 1.46570 Alpha virt. eigenvalues -- 1.48306 1.51415 1.61435 1.70794 1.72947 Alpha virt. eigenvalues -- 1.78078 1.81219 1.84712 1.92009 1.92596 Alpha virt. eigenvalues -- 1.95797 1.99152 2.09286 2.13740 2.17047 Alpha virt. eigenvalues -- 2.18246 2.24155 2.28328 2.32103 2.32974 Alpha virt. eigenvalues -- 2.44336 2.50958 2.52040 2.56991 2.63023 Alpha virt. eigenvalues -- 2.65181 2.69532 2.71453 2.78523 2.87630 Alpha virt. eigenvalues -- 2.93246 3.14272 3.40109 3.91321 4.06233 Alpha virt. eigenvalues -- 4.14613 4.21141 4.25319 4.40680 4.62976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.850265 0.450277 -0.060218 -0.041030 -0.034116 0.446720 2 C 0.450277 4.393622 0.509134 -0.023289 -0.036974 -0.051178 3 C -0.060218 0.509134 4.991398 0.542205 -0.030629 -0.038428 4 C -0.041030 -0.023289 0.542205 4.839007 0.528760 -0.027528 5 C -0.034116 -0.036974 -0.030629 0.528760 4.935081 0.526204 6 C 0.446720 -0.051178 -0.038428 -0.027528 0.526204 4.758002 7 H 0.005417 -0.031114 0.346053 -0.044065 0.005003 0.000086 8 H -0.000005 0.004681 -0.043656 0.363918 -0.042419 0.005053 9 H 0.004586 0.000563 0.005029 -0.040447 0.357344 -0.037173 10 H -0.051616 0.003705 0.000380 0.004025 -0.058020 0.375008 11 O -0.081701 0.289682 -0.061770 0.001743 0.000511 0.002760 12 H 0.015064 -0.023867 0.008961 -0.000117 0.000069 0.000849 7 8 9 10 11 12 1 N 0.005417 -0.000005 0.004586 -0.051616 -0.081701 0.015064 2 C -0.031114 0.004681 0.000563 0.003705 0.289682 -0.023867 3 C 0.346053 -0.043656 0.005029 0.000380 -0.061770 0.008961 4 C -0.044065 0.363918 -0.040447 0.004025 0.001743 -0.000117 5 C 0.005003 -0.042419 0.357344 -0.058020 0.000511 0.000069 6 C 0.000086 0.005053 -0.037173 0.375008 0.002760 0.000849 7 H 0.582888 -0.005895 -0.000103 0.000026 -0.000414 -0.000550 8 H -0.005895 0.572802 -0.005142 -0.000172 -0.000062 0.000007 9 H -0.000103 -0.005142 0.570846 -0.002370 0.000005 -0.000003 10 H 0.000026 -0.000172 -0.002370 0.580950 -0.000071 -0.000117 11 O -0.000414 -0.000062 0.000005 -0.000071 8.244562 0.227737 12 H -0.000550 0.000007 -0.000003 -0.000117 0.227737 0.365959 Mulliken atomic charges: 1 1 N -0.503644 2 C 0.514756 3 C -0.168460 4 C -0.103181 5 C -0.150814 6 C 0.039624 7 H 0.142668 8 H 0.150891 9 H 0.146864 10 H 0.148271 11 O -0.622983 12 H 0.406007 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.503644 2 C 0.514756 3 C -0.025792 4 C 0.047710 5 C -0.003950 6 C 0.187895 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.216976 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.510583 2 C 0.730076 3 C -0.190452 4 C 0.180227 5 C -0.197085 6 C 0.280612 7 H 0.042711 8 H 0.032945 9 H 0.039811 10 H 0.007699 11 O -0.721509 12 H 0.305547 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.510583 2 C 0.730076 3 C -0.147741 4 C 0.213172 5 C -0.157274 6 C 0.288312 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.415961 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 630.2853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5169 Y= 0.3334 Z= 0.0000 Tot= 1.5531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5525 YY= -37.1818 ZZ= -41.9781 XY= -2.1988 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6849 YY= 1.0557 ZZ= -3.7406 XY= -2.1988 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0588 YYY= 5.2788 ZZZ= 0.0000 XYY= -0.2252 XXY= -10.9510 XXZ= 0.0000 XZZ= 5.1899 YZZ= -1.2321 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.3547 YYYY= -261.5568 ZZZZ= -39.9782 XXXY= -33.5064 XXXZ= 0.0002 YYYX= 4.8269 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -109.9144 XXZZ= -92.9923 YYZZ= -56.6707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5834 N-N= 2.752058787641D+02 E-N=-1.303763906626D+03 KE= 3.205206458218D+02 Exact polarizability: 77.273 0.726 66.528 0.000 0.000 22.344 Approx polarizability: 129.117 1.838 114.056 0.000 0.000 33.401 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001665613 0.000701521 -0.000000118 2 6 -0.003438384 -0.000146680 0.000002487 3 6 0.000901678 -0.000578176 -0.000000545 4 6 -0.000614105 -0.000156402 -0.000000412 5 6 0.000037564 0.000218801 0.000000533 6 6 -0.000640784 -0.000208645 -0.000001498 7 1 -0.000114053 0.000108040 -0.000000096 8 1 -0.000072792 -0.000149378 0.000000066 9 1 0.000139707 0.000069884 0.000000176 10 1 -0.000009895 0.000225204 0.000000295 11 8 0.002866321 0.000037734 -0.000000904 12 1 -0.000720870 -0.000121902 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438384 RMS 0.000850522 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 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2058787641 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 275.2058787641 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) = -323.515168561 A.U. after 10 cycles Convg = 0.5999D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 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. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 55.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17729 -14.33064 -10.28089 -10.22842 -10.21247 Alpha occ. eigenvalues -- -10.19723 -10.19575 -1.06979 -0.93492 -0.80594 Alpha occ. eigenvalues -- -0.75484 -0.64549 -0.62653 -0.54971 -0.51342 Alpha occ. eigenvalues -- -0.48212 -0.44625 -0.42920 -0.41219 -0.39781 Alpha occ. eigenvalues -- -0.36759 -0.34764 -0.28717 -0.27070 -0.23516 Alpha virt. eigenvalues -- -0.02301 0.00352 0.09383 0.09585 0.14194 Alpha virt. eigenvalues -- 0.15285 0.16469 0.17314 0.23240 0.26756 Alpha virt. eigenvalues -- 0.30252 0.32475 0.33507 0.45615 0.50663 Alpha virt. eigenvalues -- 0.50745 0.51141 0.57735 0.58700 0.59287 Alpha virt. eigenvalues -- 0.59605 0.59958 0.62028 0.65272 0.65473 Alpha virt. eigenvalues -- 0.66081 0.68514 0.75905 0.81200 0.82866 Alpha virt. eigenvalues -- 0.83921 0.84962 0.86494 0.90311 0.90512 Alpha virt. eigenvalues -- 0.95820 0.95946 0.98070 1.01458 1.04850 Alpha virt. eigenvalues -- 1.09192 1.15719 1.23358 1.23862 1.24434 Alpha virt. eigenvalues -- 1.35046 1.38769 1.44352 1.46091 1.46474 Alpha virt. eigenvalues -- 1.47948 1.51136 1.61472 1.70541 1.73573 Alpha virt. eigenvalues -- 1.78060 1.81067 1.84803 1.91710 1.92490 Alpha virt. eigenvalues -- 1.95561 1.99194 2.09028 2.13516 2.16738 Alpha virt. eigenvalues -- 2.17967 2.23813 2.28345 2.31853 2.32743 Alpha virt. eigenvalues -- 2.44686 2.50901 2.52196 2.56826 2.62850 Alpha virt. eigenvalues -- 2.64890 2.69305 2.71221 2.78296 2.87446 Alpha virt. eigenvalues -- 2.93390 3.14231 3.39895 3.91817 4.05877 Alpha virt. eigenvalues -- 4.14371 4.21067 4.25007 4.40456 4.62769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.844429 0.446464 -0.061340 -0.040537 -0.034396 0.450816 2 C 0.446464 4.383738 0.505414 -0.022992 -0.037337 -0.049787 3 C -0.061340 0.505414 4.993003 0.542397 -0.029951 -0.038536 4 C -0.040537 -0.022992 0.542397 4.844263 0.526993 -0.027068 5 C -0.034396 -0.037337 -0.029951 0.526993 4.953954 0.521599 6 C 0.450816 -0.049787 -0.038536 -0.027068 0.521599 4.756915 7 H 0.005289 -0.027958 0.347106 -0.044291 0.004881 0.000142 8 H -0.000010 0.004678 -0.043114 0.362261 -0.045405 0.005137 9 H 0.004775 0.000577 0.005198 -0.043154 0.353320 -0.038675 10 H -0.051538 0.003879 0.000311 0.004079 -0.062366 0.374559 11 O -0.080849 0.297116 -0.062721 0.001803 0.000526 0.002813 12 H 0.013335 -0.022544 0.008781 -0.000129 0.000066 0.000837 7 8 9 10 11 12 1 N 0.005289 -0.000010 0.004775 -0.051538 -0.080849 0.013335 2 C -0.027958 0.004678 0.000577 0.003879 0.297116 -0.022544 3 C 0.347106 -0.043114 0.005198 0.000311 -0.062721 0.008781 4 C -0.044291 0.362261 -0.043154 0.004079 0.001803 -0.000129 5 C 0.004881 -0.045405 0.353320 -0.062366 0.000526 0.000066 6 C 0.000142 0.005137 -0.038675 0.374559 0.002813 0.000837 7 H 0.568696 -0.005871 -0.000105 0.000026 -0.000483 -0.000494 8 H -0.005871 0.589707 -0.005489 -0.000178 -0.000063 0.000007 9 H -0.000105 -0.005489 0.602132 -0.002388 0.000005 -0.000003 10 H 0.000026 -0.000178 -0.002388 0.594936 -0.000070 -0.000114 11 O -0.000483 -0.000063 0.000005 -0.000070 8.222461 0.230452 12 H -0.000494 0.000007 -0.000003 -0.000114 0.230452 0.354394 Mulliken atomic charges: 1 1 N -0.496439 2 C 0.518753 3 C -0.166549 4 C -0.103626 5 C -0.151884 6 C 0.041247 7 H 0.153062 8 H 0.138340 9 H 0.123807 10 H 0.138864 11 O -0.610988 12 H 0.415412 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.496439 2 C 0.518753 3 C -0.013486 4 C 0.034714 5 C -0.028077 6 C 0.180111 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.195576 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.510001 2 C 0.744832 3 C -0.193599 4 C 0.181624 5 C -0.204519 6 C 0.285589 7 H 0.050730 8 H 0.022789 9 H 0.021083 10 H -0.000629 11 O -0.715534 12 H 0.317633 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.510001 2 C 0.744832 3 C -0.142869 4 C 0.204413 5 C -0.183435 6 C 0.284961 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.397901 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 630.6038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7718 Y= 0.3407 Z= 0.0000 Tot= 0.8436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8777 YY= -37.2653 ZZ= -41.9979 XY= -2.2056 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5026 YY= 1.1150 ZZ= -3.6176 XY= -2.2056 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1678 YYY= 5.4637 ZZZ= 0.0000 XYY= 0.9586 XXY= -11.0804 XXZ= 0.0000 XZZ= 5.5896 YZZ= -1.2243 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -446.9693 YYYY= -262.3505 ZZZZ= -40.0294 XXXY= -33.9886 XXXZ= 0.0002 YYYX= 5.1421 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.8404 XXZZ= -93.2573 YYZZ= -56.7193 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.5708 N-N= 2.752058787641D+02 E-N=-1.303694428079D+03 KE= 3.205160223024D+02 Exact polarizability: 77.868 0.792 66.490 0.000 0.000 22.349 Approx polarizability: 130.654 1.957 113.716 0.000 0.000 33.411 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001213886 -0.000270728 -0.000000117 2 6 0.003022696 -0.000601454 0.000002529 3 6 -0.000798088 0.000813854 -0.000000543 4 6 0.000603622 -0.000047034 -0.000000413 5 6 -0.000027026 -0.000179675 0.000000528 6 6 0.000662747 0.000381099 -0.000001498 7 1 0.000038516 -0.000122987 -0.000000095 8 1 0.000015209 0.000152482 0.000000067 9 1 -0.000229461 0.000001476 0.000000177 10 1 0.000051018 -0.000110479 0.000000292 11 8 -0.002990158 0.000071037 -0.000000945 12 1 0.000864810 -0.000087592 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022696 RMS 0.000801697 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 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2058787641 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 275.2058787641 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) = -323.515749504 A.U. after 10 cycles Convg = 0.5874D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 55.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17989 -14.32936 -10.28095 -10.22525 -10.21183 Alpha occ. eigenvalues -- -10.19802 -10.19289 -1.07210 -0.93374 -0.80518 Alpha occ. eigenvalues -- -0.75354 -0.64482 -0.62578 -0.55020 -0.51240 Alpha occ. eigenvalues -- -0.48073 -0.44511 -0.42971 -0.41214 -0.39777 Alpha occ. eigenvalues -- -0.36765 -0.34770 -0.28633 -0.26900 -0.23480 Alpha virt. eigenvalues -- -0.02188 0.00478 0.09252 0.09602 0.14425 Alpha virt. eigenvalues -- 0.15386 0.16780 0.17574 0.23326 0.26763 Alpha virt. eigenvalues -- 0.30301 0.32652 0.33605 0.45777 0.50670 Alpha virt. eigenvalues -- 0.50909 0.51266 0.57665 0.58865 0.59642 Alpha virt. eigenvalues -- 0.59718 0.60040 0.62142 0.65357 0.65553 Alpha virt. eigenvalues -- 0.66226 0.68594 0.75547 0.81216 0.83293 Alpha virt. eigenvalues -- 0.84038 0.84954 0.86645 0.90437 0.90665 Alpha virt. eigenvalues -- 0.95450 0.96087 0.97980 1.01460 1.04812 Alpha virt. eigenvalues -- 1.09525 1.15825 1.23051 1.23968 1.24397 Alpha virt. eigenvalues -- 1.34974 1.38917 1.44444 1.46159 1.46475 Alpha virt. eigenvalues -- 1.48138 1.51309 1.61493 1.70676 1.73246 Alpha virt. eigenvalues -- 1.78070 1.81167 1.84693 1.91846 1.92471 Alpha virt. eigenvalues -- 1.95643 1.99141 2.09094 2.13616 2.16857 Alpha virt. eigenvalues -- 2.18150 2.23987 2.28302 2.31949 2.32843 Alpha virt. eigenvalues -- 2.44528 2.50958 2.52119 2.56898 2.62915 Alpha virt. eigenvalues -- 2.65010 2.69428 2.71325 2.78363 2.87548 Alpha virt. eigenvalues -- 2.93303 3.14263 3.39995 3.91588 4.06001 Alpha virt. eigenvalues -- 4.14449 4.21167 4.25138 4.40568 4.62821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.840151 0.448314 -0.060351 -0.040820 -0.034055 0.448727 2 C 0.448314 4.388281 0.505279 -0.023055 -0.037720 -0.049407 3 C -0.060351 0.505279 4.999578 0.541721 -0.029860 -0.038828 4 C -0.040820 -0.023055 0.541721 4.844720 0.528325 -0.027088 5 C -0.034055 -0.037720 -0.029860 0.528325 4.946084 0.521554 6 C 0.448727 -0.049407 -0.038828 -0.027088 0.521554 4.755233 7 H 0.005435 -0.029321 0.344688 -0.045826 0.005007 0.000104 8 H -0.000012 0.004747 -0.044969 0.361882 -0.044307 0.005155 9 H 0.004631 0.000600 0.005089 -0.042533 0.355673 -0.036777 10 H -0.050449 0.003833 0.000343 0.004001 -0.059504 0.376256 11 O -0.081427 0.293484 -0.063131 0.001792 0.000506 0.002817 12 H 0.014107 -0.022872 0.008833 -0.000118 0.000069 0.000820 7 8 9 10 11 12 1 N 0.005435 -0.000012 0.004631 -0.050449 -0.081427 0.014107 2 C -0.029321 0.004747 0.000600 0.003833 0.293484 -0.022872 3 C 0.344688 -0.044969 0.005089 0.000343 -0.063131 0.008833 4 C -0.045826 0.361882 -0.042533 0.004001 0.001792 -0.000118 5 C 0.005007 -0.044307 0.355673 -0.059504 0.000506 0.000069 6 C 0.000104 0.005155 -0.036777 0.376256 0.002817 0.000820 7 H 0.588952 -0.006092 -0.000105 0.000026 -0.000390 -0.000527 8 H -0.006092 0.593809 -0.005389 -0.000175 -0.000064 0.000007 9 H -0.000105 -0.005389 0.584588 -0.002328 0.000005 -0.000003 10 H 0.000026 -0.000175 -0.002328 0.574437 -0.000068 -0.000112 11 O -0.000390 -0.000064 0.000005 -0.000068 8.236703 0.229969 12 H -0.000527 0.000007 -0.000003 -0.000112 0.229969 0.355225 Mulliken atomic charges: 1 1 N -0.494251 2 C 0.517835 3 C -0.168394 4 C -0.103001 5 C -0.151773 6 C 0.041433 7 H 0.138050 8 H 0.135407 9 H 0.136548 10 H 0.153741 11 O -0.620196 12 H 0.414601 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.494251 2 C 0.517835 3 C -0.030344 4 C 0.032406 5 C -0.015224 6 C 0.195173 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.205595 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.503812 2 C 0.737164 3 C -0.193989 4 C 0.181654 5 C -0.203665 6 C 0.285966 7 H 0.038880 8 H 0.020419 9 H 0.031468 10 H 0.012306 11 O -0.722635 12 H 0.316243 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.503812 2 C 0.737164 3 C -0.155109 4 C 0.202074 5 C -0.172197 6 C 0.298272 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.406392 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 630.4645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1488 Y= 0.0173 Z= 0.0000 Tot= 1.1489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6875 YY= -37.2743 ZZ= -41.9916 XY= -2.0636 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6303 YY= 1.0435 ZZ= -3.6738 XY= -2.0636 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6874 YYY= 3.7469 ZZZ= 0.0000 XYY= 0.2944 XXY= -11.7450 XXZ= 0.0000 XZZ= 5.3856 YZZ= -1.4024 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.7285 YYYY= -262.4694 ZZZZ= -40.0138 XXXY= -33.1814 XXXZ= 0.0002 YYYX= 5.9582 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.4326 XXZZ= -93.1166 YYZZ= -56.7228 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.4904 N-N= 2.752058787641D+02 E-N=-1.303721674080D+03 KE= 3.205181681509D+02 Exact polarizability: 77.528 0.780 66.568 0.000 0.000 22.347 Approx polarizability: 129.802 2.047 114.019 0.000 0.000 33.407 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000140538 0.001088885 -0.000000119 2 6 -0.000084954 -0.000830447 0.000002512 3 6 0.000113953 0.000089927 -0.000000548 4 6 -0.000188554 -0.000660805 -0.000000411 5 6 -0.000152130 0.000881433 0.000000532 6 6 0.000378939 -0.000836193 -0.000001505 7 1 0.000076792 0.000053451 -0.000000093 8 1 -0.000174877 0.000099050 0.000000065 9 1 0.000018484 -0.000084093 0.000000175 10 1 0.000145405 0.000218326 0.000000299 11 8 -0.000185834 0.000422131 -0.000000927 12 1 0.000193315 -0.000441664 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088885 RMS 0.000357810 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 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2058787641 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 275.2058787641 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) = -323.516250441 A.U. after 10 cycles Convg = 0.5452D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 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. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18020 -14.33105 -10.28061 -10.22744 -10.20874 Alpha occ. eigenvalues -- -10.19505 -10.19302 -1.07251 -0.93482 -0.80340 Alpha occ. eigenvalues -- -0.75360 -0.64427 -0.62564 -0.54945 -0.51189 Alpha occ. eigenvalues -- -0.48001 -0.44496 -0.42991 -0.41016 -0.39595 Alpha occ. eigenvalues -- -0.36771 -0.34800 -0.28534 -0.27168 -0.23453 Alpha virt. eigenvalues -- -0.02121 0.00487 0.08795 0.09996 0.14463 Alpha virt. eigenvalues -- 0.15440 0.16776 0.18046 0.23303 0.26921 Alpha virt. eigenvalues -- 0.30436 0.32655 0.33666 0.45763 0.50704 Alpha virt. eigenvalues -- 0.50958 0.51326 0.57933 0.58880 0.59601 Alpha virt. eigenvalues -- 0.59861 0.60203 0.62236 0.65233 0.65382 Alpha virt. eigenvalues -- 0.66211 0.68842 0.75533 0.81241 0.83134 Alpha virt. eigenvalues -- 0.84119 0.85207 0.86347 0.90617 0.90827 Alpha virt. eigenvalues -- 0.95465 0.96123 0.97753 1.01500 1.04954 Alpha virt. eigenvalues -- 1.09370 1.15909 1.23196 1.23998 1.24566 Alpha virt. eigenvalues -- 1.35009 1.38837 1.44531 1.46258 1.46566 Alpha virt. eigenvalues -- 1.48116 1.51244 1.61415 1.70659 1.73276 Alpha virt. eigenvalues -- 1.78069 1.81124 1.84823 1.91877 1.92604 Alpha virt. eigenvalues -- 1.95714 1.99207 2.09219 2.13639 2.16926 Alpha virt. eigenvalues -- 2.18063 2.23982 2.28371 2.32006 2.32873 Alpha virt. eigenvalues -- 2.44498 2.50903 2.52117 2.56915 2.62958 Alpha virt. eigenvalues -- 2.65062 2.69409 2.71348 2.78457 2.87528 Alpha virt. eigenvalues -- 2.93329 3.14240 3.40008 3.91554 4.06107 Alpha virt. eigenvalues -- 4.14537 4.21037 4.25188 4.40569 4.62923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.854636 0.448383 -0.061170 -0.040758 -0.034446 0.448830 2 C 0.448383 4.388949 0.509198 -0.023224 -0.036602 -0.051531 3 C -0.061170 0.509198 4.984999 0.542982 -0.030717 -0.038141 4 C -0.040758 -0.023224 0.542982 4.838571 0.527397 -0.027527 5 C -0.034446 -0.036602 -0.030717 0.527397 4.942646 0.526283 6 C 0.448830 -0.051531 -0.038141 -0.027527 0.526283 4.759728 7 H 0.005275 -0.029682 0.348301 -0.042599 0.004877 0.000124 8 H -0.000003 0.004613 -0.041863 0.364205 -0.043477 0.005033 9 H 0.004727 0.000541 0.005135 -0.041015 0.355275 -0.039066 10 H -0.052740 0.003745 0.000349 0.004103 -0.060831 0.373129 11 O -0.081124 0.293407 -0.061391 0.001754 0.000530 0.002759 12 H 0.014248 -0.023536 0.008908 -0.000129 0.000066 0.000866 7 8 9 10 11 12 1 N 0.005275 -0.000003 0.004727 -0.052740 -0.081124 0.014248 2 C -0.029682 0.004613 0.000541 0.003745 0.293407 -0.023536 3 C 0.348301 -0.041863 0.005135 0.000349 -0.061391 0.008908 4 C -0.042599 0.364205 -0.041015 0.004103 0.001754 -0.000129 5 C 0.004877 -0.043477 0.355275 -0.060831 0.000530 0.000066 6 C 0.000124 0.005033 -0.039066 0.373129 0.002759 0.000866 7 H 0.562905 -0.005681 -0.000103 0.000025 -0.000505 -0.000516 8 H -0.005681 0.568870 -0.005238 -0.000176 -0.000062 0.000007 9 H -0.000103 -0.005238 0.587852 -0.002432 0.000005 -0.000003 10 H 0.000025 -0.000176 -0.002432 0.601735 -0.000073 -0.000119 11 O -0.000505 -0.000062 0.000005 -0.000073 8.230264 0.228300 12 H -0.000516 0.000007 -0.000003 -0.000119 0.228300 0.365041 Mulliken atomic charges: 1 1 N -0.505857 2 C 0.515739 3 C -0.166590 4 C -0.103761 5 C -0.151001 6 C 0.039513 7 H 0.157579 8 H 0.153769 9 H 0.134322 10 H 0.133284 11 O -0.613864 12 H 0.406867 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.505857 2 C 0.515739 3 C -0.009012 4 C 0.050009 5 C -0.016679 6 C 0.172797 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.206997 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.516769 2 C 0.738060 3 C -0.190146 4 C 0.180167 5 C -0.197784 6 C 0.280112 7 H 0.054492 8 H 0.035269 9 H 0.029580 10 H -0.005314 11 O -0.714647 12 H 0.306981 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.516769 2 C 0.738060 3 C -0.135654 4 C 0.215437 5 C -0.168204 6 C 0.274798 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.407667 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 630.4245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1415 Y= 0.6563 Z= 0.0000 Tot= 1.3167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7391 YY= -37.1764 ZZ= -41.9842 XY= -2.3418 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5608 YY= 1.1235 ZZ= -3.6843 XY= -2.3418 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.5217 YYY= 6.9936 ZZZ= 0.0000 XYY= 0.4416 XXY= -10.2893 XXZ= 0.0000 XZZ= 5.3929 YZZ= -1.0543 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.5286 YYYY= -261.4782 ZZZZ= -39.9934 XXXY= -34.3154 XXXZ= 0.0002 YYYX= 4.0019 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.3272 XXZZ= -93.1303 YYZZ= -56.6692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.6646 N-N= 2.752058787641D+02 E-N=-1.303736663949D+03 KE= 3.205185143239D+02 Exact polarizability: 77.594 0.742 66.457 0.000 0.000 22.346 Approx polarizability: 129.917 1.754 113.770 0.000 0.000 33.404 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000611235 -0.000661987 -0.000000117 2 6 -0.000358541 0.000082021 0.000002504 3 6 0.000008610 0.000137401 -0.000000541 4 6 0.000158373 0.000438740 -0.000000415 5 6 0.000164317 -0.000826127 0.000000529 6 6 -0.000363612 0.001013335 -0.000001490 7 1 -0.000150847 -0.000046116 -0.000000098 8 1 0.000117871 -0.000078854 0.000000068 9 1 -0.000069383 0.000157420 0.000000178 10 1 -0.000106196 -0.000131238 0.000000288 11 8 0.000047741 -0.000326746 -0.000000922 12 1 -0.000059570 0.000242150 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013335 RMS 0.000303979 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 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2058787641 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 275.2058787737 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) = -323.515921122 A.U. after 8 cycles Convg = 0.5712D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18004 -14.33020 -10.28077 -10.22634 -10.21027 Alpha occ. eigenvalues -- -10.19653 -10.19294 -1.07230 -0.93427 -0.80428 Alpha occ. eigenvalues -- -0.75356 -0.64452 -0.62570 -0.54981 -0.51210 Alpha occ. eigenvalues -- -0.48037 -0.44502 -0.42980 -0.41115 -0.39687 Alpha occ. eigenvalues -- -0.36770 -0.34783 -0.28584 -0.27034 -0.23465 Alpha virt. eigenvalues -- -0.02153 0.00483 0.09037 0.09819 0.14460 Alpha virt. eigenvalues -- 0.15412 0.16874 0.17673 0.23316 0.26843 Alpha virt. eigenvalues -- 0.30367 0.32654 0.33635 0.45769 0.50692 Alpha virt. eigenvalues -- 0.50927 0.51302 0.57806 0.58860 0.59628 Alpha virt. eigenvalues -- 0.59758 0.60158 0.62188 0.65288 0.65466 Alpha virt. eigenvalues -- 0.66225 0.68716 0.75541 0.81251 0.83241 Alpha virt. eigenvalues -- 0.84061 0.85063 0.86496 0.90538 0.90723 Alpha virt. eigenvalues -- 0.95454 0.96110 0.97866 1.01478 1.04883 Alpha virt. eigenvalues -- 1.09448 1.15869 1.23123 1.23984 1.24479 Alpha virt. eigenvalues -- 1.34993 1.38877 1.44490 1.46210 1.46521 Alpha virt. eigenvalues -- 1.48127 1.51276 1.61455 1.70668 1.73262 Alpha virt. eigenvalues -- 1.78071 1.81146 1.84759 1.91864 1.92537 Alpha virt. eigenvalues -- 1.95678 1.99175 2.09157 2.13629 2.16893 Alpha virt. eigenvalues -- 2.18107 2.23985 2.28337 2.31979 2.32858 Alpha virt. eigenvalues -- 2.44513 2.50931 2.52118 2.56908 2.62937 Alpha virt. eigenvalues -- 2.65036 2.69419 2.71337 2.78411 2.87539 Alpha virt. eigenvalues -- 2.93316 3.14252 3.40002 3.91572 4.06056 Alpha virt. eigenvalues -- 4.14493 4.21103 4.25163 4.40569 4.62872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.847396 0.448354 -0.060775 -0.040787 -0.034247 0.448751 2 C 0.448354 4.388593 0.507309 -0.023133 -0.037167 -0.050467 3 C -0.060775 0.507309 4.992168 0.542339 -0.030282 -0.038492 4 C -0.040787 -0.023133 0.542339 4.841552 0.527879 -0.027293 5 C -0.034247 -0.037167 -0.030282 0.527879 4.944361 0.523932 6 C 0.448751 -0.050467 -0.038492 -0.027293 0.523932 4.757422 7 H 0.005354 -0.029512 0.346600 -0.044186 0.004942 0.000114 8 H -0.000007 0.004679 -0.043393 0.363127 -0.043895 0.005094 9 H 0.004680 0.000570 0.005112 -0.041779 0.355476 -0.037919 10 H -0.051581 0.003792 0.000346 0.004052 -0.060171 0.374806 11 O -0.081264 0.293407 -0.062257 0.001773 0.000518 0.002788 12 H 0.014181 -0.023201 0.008871 -0.000123 0.000068 0.000843 7 8 9 10 11 12 1 N 0.005354 -0.000007 0.004680 -0.051581 -0.081264 0.014181 2 C -0.029512 0.004679 0.000570 0.003792 0.293407 -0.023201 3 C 0.346600 -0.043393 0.005112 0.000346 -0.062257 0.008871 4 C -0.044186 0.363127 -0.041779 0.004052 0.001773 -0.000123 5 C 0.004942 -0.043895 0.355476 -0.060171 0.000518 0.000068 6 C 0.000114 0.005094 -0.037919 0.374806 0.002788 0.000843 7 H 0.575738 -0.005882 -0.000104 0.000026 -0.000448 -0.000521 8 H -0.005882 0.581179 -0.005312 -0.000175 -0.000063 0.000007 9 H -0.000104 -0.005312 0.586227 -0.002380 0.000005 -0.000003 10 H 0.000026 -0.000175 -0.002380 0.587892 -0.000070 -0.000115 11 O -0.000448 -0.000063 0.000005 -0.000070 8.233501 0.229152 12 H -0.000521 0.000007 -0.000003 -0.000115 0.229152 0.360095 Mulliken atomic charges: 1 1 N -0.500054 2 C 0.516776 3 C -0.167545 4 C -0.103420 5 C -0.151414 6 C 0.040423 7 H 0.147881 8 H 0.144641 9 H 0.135427 10 H 0.143580 11 O -0.617041 12 H 0.410748 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.500054 2 C 0.516776 3 C -0.019665 4 C 0.041221 5 C -0.015987 6 C 0.184002 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.206294 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.510280 2 C 0.737592 3 C -0.192107 4 C 0.180940 5 C -0.200814 6 C 0.283023 7 H 0.046737 8 H 0.027880 9 H 0.030518 10 H 0.003549 11 O -0.718671 12 H 0.311633 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.510280 2 C 0.737592 3 C -0.145370 4 C 0.208820 5 C -0.170296 6 C 0.286571 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.407038 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 630.4424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1451 Y= 0.3369 Z= -0.1073 Tot= 1.1984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7130 YY= -37.2229 ZZ= -41.9879 XY= -2.2026 XZ= 0.0244 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5949 YY= 1.0851 ZZ= -3.6800 XY= -2.2026 XZ= 0.0244 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6049 YYY= 5.3716 ZZZ= -0.1278 XYY= 0.3661 XXY= -11.0170 XXZ= -0.2266 XZZ= 5.3893 YZZ= -1.2283 YYZ= -0.1557 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.1265 YYYY= -261.9474 ZZZZ= -40.0038 XXXY= -33.7502 XXXZ= 0.0783 YYYX= 4.9833 YYYZ= -0.0099 ZZZX= 0.0342 ZZZY= -0.0040 XXYY= -110.3717 XXZZ= -93.1235 YYZZ= -56.6946 XXYZ= -0.0036 YYXZ= 0.0656 ZZXY= -0.5774 N-N= 2.752058787737D+02 E-N=-1.303729397923D+03 KE= 3.205183249235D+02 Exact polarizability: 77.560 0.760 66.508 -0.003 0.000 22.346 Approx polarizability: 129.860 1.898 113.886 -0.011 0.006 33.405 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000231891 0.000222945 0.000577562 2 6 -0.000223466 -0.000374531 -0.000492133 3 6 0.000056357 0.000113437 0.000262320 4 6 -0.000009286 -0.000107316 0.000132448 5 6 0.000008974 0.000021135 0.000252712 6 6 0.000004210 0.000090981 -0.000029571 7 1 -0.000041543 -0.000010393 -0.000238459 8 1 -0.000023476 -0.000001840 -0.000202887 9 1 -0.000025157 0.000037152 -0.000236557 10 1 0.000024406 0.000059789 -0.000164060 11 8 -0.000067823 0.000040898 0.000770520 12 1 0.000064914 -0.000092257 -0.000631897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770520 RMS 0.000250471 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 25 alpha electrons 25 beta electrons nuclear repulsion energy 275.2058787641 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 275.2058787545 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) = -323.515921116 A.U. after 8 cycles Convg = 0.5692D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 115 NBasis= 115 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 115 NOA= 25 NOB= 25 NVA= 90 NVB= 90 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 55.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18004 -14.33020 -10.28077 -10.22634 -10.21027 Alpha occ. eigenvalues -- -10.19653 -10.19294 -1.07230 -0.93427 -0.80428 Alpha occ. eigenvalues -- -0.75356 -0.64452 -0.62570 -0.54981 -0.51210 Alpha occ. eigenvalues -- -0.48037 -0.44502 -0.42980 -0.41115 -0.39687 Alpha occ. eigenvalues -- -0.36770 -0.34783 -0.28584 -0.27034 -0.23465 Alpha virt. eigenvalues -- -0.02153 0.00483 0.09037 0.09819 0.14460 Alpha virt. eigenvalues -- 0.15412 0.16874 0.17673 0.23316 0.26843 Alpha virt. eigenvalues -- 0.30367 0.32654 0.33635 0.45769 0.50692 Alpha virt. eigenvalues -- 0.50927 0.51302 0.57806 0.58860 0.59628 Alpha virt. eigenvalues -- 0.59758 0.60158 0.62188 0.65288 0.65466 Alpha virt. eigenvalues -- 0.66225 0.68717 0.75541 0.81251 0.83241 Alpha virt. eigenvalues -- 0.84061 0.85063 0.86496 0.90538 0.90723 Alpha virt. eigenvalues -- 0.95454 0.96110 0.97866 1.01478 1.04883 Alpha virt. eigenvalues -- 1.09448 1.15869 1.23123 1.23984 1.24479 Alpha virt. eigenvalues -- 1.34993 1.38877 1.44490 1.46210 1.46521 Alpha virt. eigenvalues -- 1.48127 1.51276 1.61455 1.70668 1.73262 Alpha virt. eigenvalues -- 1.78071 1.81146 1.84759 1.91864 1.92537 Alpha virt. eigenvalues -- 1.95678 1.99175 2.09157 2.13629 2.16893 Alpha virt. eigenvalues -- 2.18107 2.23985 2.28337 2.31979 2.32858 Alpha virt. eigenvalues -- 2.44513 2.50931 2.52118 2.56908 2.62937 Alpha virt. eigenvalues -- 2.65036 2.69419 2.71337 2.78411 2.87539 Alpha virt. eigenvalues -- 2.93316 3.14252 3.40002 3.91572 4.06056 Alpha virt. eigenvalues -- 4.14493 4.21103 4.25163 4.40569 4.62872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.847396 0.448354 -0.060775 -0.040787 -0.034247 0.448751 2 C 0.448354 4.388594 0.507309 -0.023133 -0.037167 -0.050467 3 C -0.060775 0.507309 4.992168 0.542339 -0.030282 -0.038492 4 C -0.040787 -0.023133 0.542339 4.841552 0.527879 -0.027293 5 C -0.034247 -0.037167 -0.030282 0.527879 4.944361 0.523932 6 C 0.448751 -0.050467 -0.038492 -0.027293 0.523932 4.757422 7 H 0.005354 -0.029512 0.346600 -0.044186 0.004942 0.000114 8 H -0.000007 0.004679 -0.043393 0.363127 -0.043895 0.005094 9 H 0.004680 0.000570 0.005112 -0.041779 0.355475 -0.037919 10 H -0.051581 0.003792 0.000346 0.004052 -0.060171 0.374806 11 O -0.081264 0.293407 -0.062257 0.001773 0.000518 0.002788 12 H 0.014181 -0.023201 0.008871 -0.000123 0.000068 0.000843 7 8 9 10 11 12 1 N 0.005354 -0.000007 0.004680 -0.051581 -0.081264 0.014181 2 C -0.029512 0.004679 0.000570 0.003792 0.293407 -0.023201 3 C 0.346600 -0.043393 0.005112 0.000346 -0.062257 0.008871 4 C -0.044186 0.363127 -0.041779 0.004052 0.001773 -0.000123 5 C 0.004942 -0.043895 0.355475 -0.060171 0.000518 0.000068 6 C 0.000114 0.005094 -0.037919 0.374806 0.002788 0.000843 7 H 0.575738 -0.005882 -0.000104 0.000026 -0.000448 -0.000521 8 H -0.005882 0.581179 -0.005312 -0.000175 -0.000063 0.000007 9 H -0.000104 -0.005312 0.586227 -0.002380 0.000005 -0.000003 10 H 0.000026 -0.000175 -0.002380 0.587892 -0.000070 -0.000115 11 O -0.000448 -0.000063 0.000005 -0.000070 8.233501 0.229152 12 H -0.000521 0.000007 -0.000003 -0.000115 0.229152 0.360095 Mulliken atomic charges: 1 1 N -0.500054 2 C 0.516776 3 C -0.167545 4 C -0.103420 5 C -0.151414 6 C 0.040423 7 H 0.147881 8 H 0.144641 9 H 0.135427 10 H 0.143580 11 O -0.617041 12 H 0.410748 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.500054 2 C 0.516776 3 C -0.019664 4 C 0.041221 5 C -0.015987 6 C 0.184002 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.206294 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.510280 2 C 0.737592 3 C -0.192107 4 C 0.180940 5 C -0.200814 6 C 0.283023 7 H 0.046737 8 H 0.027880 9 H 0.030518 10 H 0.003549 11 O -0.718671 12 H 0.311633 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.510280 2 C 0.737592 3 C -0.145370 4 C 0.208820 5 C -0.170296 6 C 0.286572 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.407038 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 630.4424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1451 Y= 0.3369 Z= 0.1073 Tot= 1.1984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7130 YY= -37.2229 ZZ= -41.9879 XY= -2.2026 XZ= -0.0244 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5949 YY= 1.0851 ZZ= -3.6800 XY= -2.2026 XZ= -0.0244 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6049 YYY= 5.3716 ZZZ= 0.1278 XYY= 0.3661 XXY= -11.0170 XXZ= 0.2266 XZZ= 5.3893 YZZ= -1.2283 YYZ= 0.1558 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.1265 YYYY= -261.9473 ZZZZ= -40.0038 XXXY= -33.7502 XXXZ= -0.0780 YYYX= 4.9833 YYYZ= 0.0099 ZZZX= -0.0341 ZZZY= 0.0040 XXYY= -110.3717 XXZZ= -93.1235 YYZZ= -56.6946 XXYZ= 0.0035 YYXZ= -0.0655 ZZXY= -0.5774 N-N= 2.752058787545D+02 E-N=-1.303729398157D+03 KE= 3.205183249850D+02 Exact polarizability: 77.560 0.760 66.508 0.003 0.000 22.346 Approx polarizability: 129.860 1.898 113.886 0.010 -0.006 33.405 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000231882 0.000222937 -0.000577798 2 6 -0.000223460 -0.000374526 0.000497149 3 6 0.000056360 0.000113442 -0.000263408 4 6 -0.000009292 -0.000107316 -0.000133273 5 6 0.000008979 0.000021138 -0.000251651 6 6 0.000004211 0.000090974 0.000026575 7 1 -0.000041543 -0.000010395 0.000238267 8 1 -0.000023476 -0.000001842 0.000203020 9 1 -0.000025158 0.000037152 0.000236910 10 1 0.000024407 0.000059792 0.000164646 11 8 -0.000067822 0.000040901 -0.000772370 12 1 0.000064913 -0.000092257 0.000631933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772370 RMS 0.000250944 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 5.1867148751D-04 Isotropic polarizability= 55.47 Bohr**3. 1 2 3 1 0.775640D+02 2 0.760069D+00 0.665097D+02 3 -0.139937D-04 0.392484D-05 0.223463D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 9.3265820638D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 1.6685060044D-03 Max difference in off-diagonal hyperpolarizabilities= 1.3665219783D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.157511D+03 K= 2 block: 1 2 1 -0.173757D+02 2 0.100103D+02 0.293503D+02 K= 3 block: 1 2 3 1 -0.650810D-03 2 0.234057D-04 0.383764D-03 3 -0.140126D+01 0.217547D+00 -0.156264D-03 Full mass-weighted force constant matrix: Low frequencies --- -5.3349 0.0010 0.0011 0.0015 10.5877 11.2370 Low frequencies --- 218.5093 418.5503 424.0614 Diagonal vibrational polarizability: 11.5407490 1.3331085 14.9817310 Diagonal vibrational hyperpolarizability: 25.4136631 -1.6984829 0.0001614 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 -- 218.5086 418.5502 424.0613 Red. masses -- 5.0101 4.2366 3.5821 Frc consts -- 0.1409 0.4373 0.3795 IR Inten -- 0.7409 16.8515 0.1677 Raman Activ -- 1.9175 0.3355 0.2435 Depolar (P) -- 0.7500 0.5599 0.7500 Depolar (U) -- 0.8571 0.7179 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.25 0.03 0.21 0.00 0.00 0.00 0.26 2 6 0.00 0.00 0.13 0.04 0.20 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.28 -0.07 0.16 0.00 0.00 0.00 -0.22 4 6 0.00 0.00 -0.03 -0.10 -0.06 0.00 0.00 0.00 0.25 5 6 0.00 0.00 -0.28 -0.03 -0.09 0.00 0.00 0.00 -0.06 6 6 0.00 0.00 0.04 0.09 0.00 0.00 0.00 0.00 -0.20 7 1 0.00 0.00 0.43 -0.26 0.27 0.00 0.00 0.00 -0.40 8 1 0.00 0.00 -0.10 -0.20 -0.12 0.00 0.00 0.00 0.57 9 1 0.00 0.00 -0.60 -0.02 -0.17 0.00 0.00 0.00 -0.13 10 1 0.00 0.00 0.09 0.24 -0.07 0.00 0.00 0.00 -0.47 11 8 0.00 0.00 -0.29 0.06 -0.31 0.00 0.00 0.00 -0.03 12 1 0.00 0.00 -0.35 -0.47 -0.49 0.00 0.00 0.00 0.22 4 5 6 A A A Frequencies -- 503.6051 567.3692 569.7354 Red. masses -- 1.5201 7.0447 1.6345 Frc consts -- 0.2271 1.3361 0.3126 IR Inten -- 75.0436 0.6499 50.1886 Raman Activ -- 1.1888 5.6142 3.3192 Depolar (P) -- 0.7500 0.5757 0.7500 Depolar (U) -- 0.8571 0.7307 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.11 -0.14 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.15 -0.25 0.03 0.00 0.00 0.00 0.11 3 6 0.00 0.00 0.01 0.02 0.20 0.00 0.00 0.00 0.05 4 6 0.00 0.00 0.06 0.08 0.16 0.00 0.00 0.00 -0.07 5 6 0.00 0.00 -0.11 0.36 0.00 0.00 0.00 0.00 0.12 6 6 0.00 0.00 0.09 0.17 -0.13 0.00 0.00 0.00 -0.09 7 1 0.00 0.00 0.30 0.26 0.06 0.00 0.00 0.00 -0.08 8 1 0.00 0.00 0.29 -0.14 0.02 0.00 0.00 0.00 -0.27 9 1 0.00 0.00 -0.07 0.36 -0.03 0.00 0.00 0.00 0.10 10 1 0.00 0.00 0.35 0.03 -0.07 0.00 0.00 0.00 -0.32 11 8 0.00 0.00 0.00 -0.38 -0.07 0.00 0.00 0.00 -0.10 12 1 0.00 0.00 0.81 -0.52 -0.11 0.00 0.00 0.00 0.87 7 8 9 A A A Frequencies -- 640.4185 753.5723 789.5133 Red. masses -- 7.0952 2.6690 1.6868 Frc consts -- 1.7145 0.8930 0.6195 IR Inten -- 2.8377 0.0028 54.3819 Raman Activ -- 3.7682 1.4920 1.0359 Depolar (P) -- 0.7398 0.7500 0.7500 Depolar (U) -- 0.8505 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.25 0.20 0.00 0.00 0.00 -0.18 0.00 0.00 0.04 2 6 -0.04 0.11 0.00 0.00 0.00 0.21 0.00 0.00 -0.20 3 6 0.26 0.18 0.00 0.00 0.00 -0.07 0.00 0.00 0.09 4 6 0.33 -0.25 0.00 0.00 0.00 0.17 0.00 0.00 0.04 5 6 0.01 -0.15 0.00 0.00 0.00 -0.11 0.00 0.00 0.10 6 6 -0.22 -0.24 0.00 0.00 0.00 0.16 0.00 0.00 0.02 7 1 0.15 0.24 0.00 0.00 0.00 -0.69 0.00 0.00 -0.26 8 1 0.21 -0.33 0.00 0.00 0.00 -0.21 0.00 0.00 -0.47 9 1 -0.03 0.33 0.00 0.00 0.00 -0.57 0.00 0.00 -0.74 10 1 -0.02 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 11 8 -0.06 0.10 0.00 0.00 0.00 -0.03 0.00 0.00 0.04 12 1 0.00 0.12 0.00 0.00 0.00 0.14 0.00 0.00 0.01 10 11 12 A A A Frequencies -- 865.9584 878.0457 970.7556 Red. masses -- 5.7906 1.3506 1.3765 Frc consts -- 2.5584 0.6135 0.7643 IR Inten -- 10.9510 1.6586 0.3284 Raman Activ -- 14.4296 3.0785 1.7244 Depolar (P) -- 0.1098 0.7500 0.7500 Depolar (U) -- 0.1979 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 2 6 0.00 0.02 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 3 6 0.08 -0.24 0.00 0.00 0.00 -0.13 0.00 0.00 0.04 4 6 0.15 -0.23 0.00 0.00 0.00 -0.03 0.00 0.00 -0.05 5 6 -0.17 0.01 0.00 0.00 0.00 0.08 0.00 0.00 -0.07 6 6 0.17 0.29 0.00 0.00 0.00 0.05 0.00 0.00 0.15 7 1 0.03 -0.23 0.00 0.00 0.00 0.76 0.00 0.00 -0.12 8 1 0.50 -0.01 0.00 0.00 0.00 0.18 0.00 0.00 0.28 9 1 -0.15 -0.08 0.00 0.00 0.00 -0.53 0.00 0.00 0.33 10 1 0.34 0.23 0.00 0.00 0.00 -0.29 0.00 0.00 -0.88 11 8 -0.29 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 12 1 -0.31 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 995.8845 1007.3866 1069.9426 Red. masses -- 1.2699 6.8489 2.0757 Frc consts -- 0.7421 4.0951 1.4000 IR Inten -- 0.0017 7.6637 2.8752 Raman Activ -- 0.4396 13.7328 11.1848 Depolar (P) -- 0.7500 0.1061 0.1034 Depolar (U) -- 0.8571 0.1919 0.1874 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 -0.23 0.36 0.00 0.04 0.06 0.00 2 6 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.06 -0.13 -0.38 0.00 0.08 -0.01 0.00 4 6 0.00 0.00 -0.12 -0.06 0.10 0.00 -0.04 0.18 0.00 5 6 0.00 0.00 0.06 0.37 0.01 0.00 -0.17 -0.06 0.00 6 6 0.00 0.00 -0.02 0.03 -0.07 0.00 0.02 -0.14 0.00 7 1 0.00 0.00 -0.41 0.12 -0.53 0.00 0.58 -0.28 0.00 8 1 0.00 0.00 0.79 -0.03 0.10 0.00 0.22 0.36 0.00 9 1 0.00 0.00 -0.39 0.40 -0.12 0.00 -0.17 -0.21 0.00 10 1 0.00 0.00 0.18 0.09 -0.10 0.00 0.39 -0.30 0.00 11 8 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 12 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 16 17 18 A A A Frequencies -- 1115.6954 1176.7846 1215.5218 Red. masses -- 1.6206 1.1391 1.3430 Frc consts -- 1.1885 0.9294 1.1691 IR Inten -- 23.9458 22.9689 150.6775 Raman Activ -- 3.8914 2.5170 6.1686 Depolar (P) -- 0.7093 0.7345 0.6834 Depolar (U) -- 0.8299 0.8469 0.8119 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 0.02 0.00 -0.01 0.01 0.00 0.02 0.06 0.00 2 6 -0.02 -0.08 0.00 0.02 -0.03 0.00 0.03 -0.10 0.00 3 6 0.08 0.09 0.00 -0.04 0.02 0.00 -0.02 0.04 0.00 4 6 -0.04 0.00 0.00 0.06 0.05 0.00 0.00 0.03 0.00 5 6 0.02 -0.09 0.00 0.01 -0.05 0.00 -0.01 0.01 0.00 6 6 0.02 0.13 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 7 1 0.35 -0.05 0.00 -0.50 0.27 0.00 -0.23 0.16 0.00 8 1 -0.31 -0.18 0.00 0.53 0.36 0.00 -0.16 -0.07 0.00 9 1 0.08 -0.71 0.00 0.05 -0.47 0.00 -0.05 0.40 0.00 10 1 -0.10 0.19 0.00 -0.08 0.02 0.00 0.38 -0.16 0.00 11 8 -0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.07 -0.06 0.00 12 1 0.35 0.11 0.00 0.12 0.04 0.00 0.70 0.22 0.00 19 20 21 A A A Frequencies -- 1332.2986 1344.5407 1384.9871 Red. masses -- 3.5539 3.5759 1.4319 Frc consts -- 3.7167 3.8088 1.6183 IR Inten -- 5.5286 72.6010 44.1519 Raman Activ -- 3.5528 7.4700 2.0521 Depolar (P) -- 0.4629 0.1235 0.3735 Depolar (U) -- 0.6329 0.2199 0.5439 Atom AN X Y Z X Y Z X Y Z 1 7 0.25 0.14 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.08 -0.09 0.00 0.32 0.07 0.00 0.00 0.12 0.00 3 6 -0.13 0.02 0.00 0.19 -0.10 0.00 0.00 0.01 0.00 4 6 0.09 0.07 0.00 -0.11 0.07 0.00 -0.08 -0.07 0.00 5 6 0.02 -0.17 0.00 -0.01 0.09 0.00 0.00 0.02 0.00 6 6 -0.24 0.02 0.00 -0.04 -0.11 0.00 0.07 -0.06 0.00 7 1 0.30 -0.22 0.00 -0.40 0.24 0.00 0.27 -0.14 0.00 8 1 -0.16 -0.10 0.00 -0.52 -0.19 0.00 0.36 0.22 0.00 9 1 -0.02 0.18 0.00 0.01 -0.30 0.00 -0.01 0.16 0.00 10 1 -0.72 0.24 0.00 -0.37 0.01 0.00 -0.57 0.20 0.00 11 8 -0.05 -0.02 0.00 -0.17 0.01 0.00 -0.03 -0.05 0.00 12 1 -0.04 -0.02 0.00 -0.12 0.03 0.00 0.52 0.15 0.00 22 23 24 A A A Frequencies -- 1506.3999 1529.9462 1643.4497 Red. masses -- 2.5854 2.4396 5.7878 Frc consts -- 3.4566 3.3644 9.2104 IR Inten -- 38.6404 129.9721 83.7427 Raman Activ -- 0.9677 0.5911 11.9782 Depolar (P) -- 0.4562 0.3655 0.7403 Depolar (U) -- 0.6266 0.5354 0.8508 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 0.03 0.00 -0.01 -0.09 0.00 -0.16 -0.15 0.00 2 6 -0.15 0.10 0.00 0.18 0.10 0.00 0.08 0.29 0.00 3 6 -0.03 -0.07 0.00 -0.13 0.06 0.00 -0.18 -0.11 0.00 4 6 0.12 -0.03 0.00 -0.01 -0.09 0.00 0.32 0.24 0.00 5 6 -0.05 0.22 0.00 0.09 0.05 0.00 -0.10 -0.22 0.00 6 6 -0.08 -0.10 0.00 -0.17 0.06 0.00 0.13 0.05 0.00 7 1 -0.06 -0.08 0.00 0.44 -0.25 0.00 -0.04 -0.22 0.00 8 1 -0.29 -0.32 0.00 0.27 0.08 0.00 -0.48 -0.30 0.00 9 1 0.03 -0.68 0.00 0.14 -0.22 0.00 -0.15 0.13 0.00 10 1 0.01 -0.15 0.00 0.62 -0.27 0.00 -0.09 0.13 0.00 11 8 0.03 -0.05 0.00 -0.06 -0.02 0.00 -0.02 -0.04 0.00 12 1 0.41 0.10 0.00 0.12 0.04 0.00 0.36 0.10 0.00 25 26 27 A A A Frequencies -- 1667.7790 3178.1198 3196.9618 Red. masses -- 5.4589 1.0893 1.0889 Frc consts -- 8.9460 6.4822 6.5572 IR Inten -- 86.8059 20.4470 11.3819 Raman Activ -- 8.6284 98.8222 79.6753 Depolar (P) -- 0.4723 0.3745 0.7038 Depolar (U) -- 0.6416 0.5449 0.8262 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.19 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.27 0.18 0.00 0.00 0.00 0.00 0.01 0.02 0.00 4 6 0.15 -0.07 0.00 0.00 0.01 0.00 0.04 -0.07 0.00 5 6 -0.12 0.22 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 6 6 0.25 -0.17 0.00 -0.03 -0.08 0.00 0.00 -0.01 0.00 7 1 0.36 -0.16 0.00 0.02 0.03 0.00 -0.11 -0.20 0.00 8 1 0.00 -0.19 0.00 0.04 -0.07 0.00 -0.51 0.77 0.00 9 1 -0.09 -0.29 0.00 -0.23 -0.03 0.00 0.28 0.02 0.00 10 1 -0.40 0.07 0.00 0.37 0.89 0.00 0.06 0.14 0.00 11 8 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.37 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3221.6359 3229.9500 3698.1858 Red. masses -- 1.0944 1.0955 1.0641 Frc consts -- 6.6924 6.7339 8.5743 IR Inten -- 17.5784 3.4883 62.2854 Raman Activ -- 99.3528 162.4395 118.5633 Depolar (P) -- 0.2577 0.1604 0.2732 Depolar (U) -- 0.4098 0.2765 0.4291 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 5 6 -0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.15 0.28 0.00 0.44 0.80 0.00 0.00 0.00 0.00 8 1 0.12 -0.19 0.00 -0.17 0.25 0.00 0.00 0.00 0.00 9 1 0.89 0.08 0.00 -0.24 -0.02 0.00 0.00 0.00 0.00 10 1 0.07 0.17 0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.94 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 95.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 310.15701 653.79306 963.95007 X 0.99998 -0.00561 0.00000 Y 0.00561 0.99998 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27926 0.13248 0.08985 Rotational constants (GHZ): 5.81880 2.76042 1.87224 Zero-point vibrational energy 245925.7 (Joules/Mol) 58.77765 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 314.38 602.20 610.13 724.57 816.32 (Kelvin) 819.72 921.42 1084.22 1135.93 1245.92 1263.31 1396.70 1432.85 1449.40 1539.41 1605.23 1693.13 1748.86 1916.88 1934.49 1992.69 2167.37 2201.25 2364.55 2399.56 4572.60 4599.71 4635.21 4647.17 5320.86 Zero-point correction= 0.093668 (Hartree/Particle) Thermal correction to Energy= 0.098864 Thermal correction to Enthalpy= 0.099808 Thermal correction to Gibbs Free Energy= 0.064879 Sum of electronic and zero-point Energies= -323.422213 Sum of electronic and thermal Energies= -323.417017 Sum of electronic and thermal Enthalpies= -323.416073 Sum of electronic and thermal Free Energies= -323.451002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.038 20.237 73.514 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.566 Rotational 0.889 2.981 26.772 Vibrational 60.261 14.276 7.176 Vibration 1 0.646 1.813 1.971 Vibration 2 0.781 1.430 0.897 Vibration 3 0.786 1.418 0.878 Vibration 4 0.859 1.242 0.649 Vibration 5 0.923 1.102 0.509 Vibration 6 0.926 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.143754D-29 -29.842381 -68.714622 Total V=0 0.174536D+14 13.241885 30.490567 Vib (Bot) 0.249424D-42 -42.603061 -98.097173 Vib (Bot) 1 0.905809D+00 -0.042963 -0.098927 Vib (Bot) 2 0.419983D+00 -0.376769 -0.867542 Vib (Bot) 3 0.412777D+00 -0.384284 -0.884847 Vib (Bot) 4 0.325307D+00 -0.487706 -1.122985 Vib (Bot) 5 0.271966D+00 -0.565485 -1.302078 Vib (Bot) 6 0.270205D+00 -0.568306 -1.308573 Vib (V=0) 0.302834D+01 0.481205 1.108016 Vib (V=0) 1 0.153464D+01 0.186008 0.428299 Vib (V=0) 2 0.115298D+01 0.061822 0.142352 Vib (V=0) 3 0.114837D+01 0.060082 0.138345 Vib (V=0) 4 0.109651D+01 0.040013 0.092133 Vib (V=0) 5 0.106918D+01 0.029051 0.066892 Vib (V=0) 6 0.106834D+01 0.028710 0.066107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364162D+08 7.561295 17.410525 Rotational 0.158265D+06 5.199385 11.972025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000117295 -0.000000166 0.000299701 2 6 0.000047829 0.000002559 -0.000434250 3 6 -0.000004167 -0.000000557 0.000126128 4 6 -0.000036645 -0.000000408 -0.000101354 5 6 0.000000579 0.000000528 0.000022809 6 6 0.000034332 -0.000001502 0.000084733 7 1 0.000033627 -0.000000088 -0.000027425 8 1 0.000019934 0.000000071 -0.000011878 9 1 0.000037731 0.000000180 0.000023660 10 1 0.000002795 0.000000287 0.000065309 11 8 0.000078738 -0.000000914 0.000009490 12 1 -0.000097458 0.000000009 -0.000056922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434250 RMS 0.000099802 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N -0.000117( 1) 0.000000( 13) 0.000300( 25) 2 C 0.000048( 2) 0.000003( 14) -0.000434( 26) 3 C -0.000004( 3) -0.000001( 15) 0.000126( 27) 4 C -0.000037( 4) 0.000000( 16) -0.000101( 28) 5 C 0.000001( 5) 0.000001( 17) 0.000023( 29) 6 C 0.000034( 6) -0.000002( 18) 0.000085( 30) 7 H 0.000034( 7) 0.000000( 19) -0.000027( 31) 8 H 0.000020( 8) 0.000000( 20) -0.000012( 32) 9 H 0.000038( 9) 0.000000( 21) 0.000024( 33) 10 H 0.000003( 10) 0.000000( 22) 0.000065( 34) 11 O 0.000079( 11) -0.000001( 23) 0.000009( 35) 12 H -0.000097( 12) 0.000000( 24) -0.000057( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000434250 RMS 0.000099802 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 --- 0.00747 0.01629 0.02083 0.02377 0.03330 Eigenvalues --- 0.05118 0.05225 0.05645 0.06253 0.08500 Eigenvalues --- 0.08891 0.11882 0.12853 0.17960 0.18882 Eigenvalues --- 0.22404 0.25743 0.25877 0.28734 0.46105 Eigenvalues --- 0.53258 0.70900 0.83499 0.86369 0.91899 Eigenvalues --- 1.04080 1.10517 1.13740 1.28637 1.30571 Angle between quadratic step and forces= 52.74 degrees. Linear search not attempted -- first point. TrRot= -0.000009 0.000001 -0.000042 0.000000 -0.000008 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.50828 -0.00012 0.00000 -0.00023 -0.00022 -1.50850 Y1 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00005 Z1 -1.74593 0.00030 0.00000 0.00021 0.00015 -1.74578 X2 -1.52659 0.00005 0.00000 0.00002 0.00001 -1.52658 Y2 -0.00032 0.00000 0.00000 0.00002 0.00002 -0.00031 Z2 0.76915 -0.00043 0.00000 -0.00057 -0.00063 0.76852 X3 0.65816 0.00000 0.00000 0.00002 0.00000 0.65816 Y3 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 Z3 2.27155 0.00013 0.00000 -0.00001 -0.00005 2.27150 X4 2.97135 -0.00004 0.00000 -0.00008 -0.00010 2.97125 Y4 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 Z4 1.03691 -0.00010 0.00000 -0.00010 -0.00012 1.03679 X5 3.04029 0.00000 0.00000 0.00003 0.00003 3.04032 Y5 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 Z5 -1.60942 0.00002 0.00000 0.00002 0.00000 -1.60942 X6 0.75099 0.00003 0.00000 0.00003 0.00004 0.75103 Y6 0.00042 0.00000 0.00000 -0.00001 -0.00001 0.00041 Z6 -2.89936 0.00008 0.00000 0.00036 0.00032 -2.89904 X7 0.49690 0.00003 0.00000 0.00041 0.00036 0.49727 Y7 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00036 Z7 4.31436 -0.00003 0.00000 -0.00009 -0.00013 4.31423 X8 4.71361 0.00002 0.00000 0.00015 0.00013 4.71374 Y8 0.00051 0.00000 0.00000 0.00000 0.00000 0.00050 Z8 2.12412 -0.00001 0.00000 -0.00040 -0.00041 2.12372 X9 4.81600 0.00004 0.00000 0.00031 0.00033 4.81633 Y9 0.00099 0.00000 0.00000 0.00001 0.00001 0.00100 Z9 -2.63436 0.00002 0.00000 0.00043 0.00042 -2.63394 X10 0.70136 0.00000 0.00000 -0.00005 -0.00002 0.70133 Y10 0.00061 0.00000 0.00000 -0.00001 -0.00001 0.00061 Z10 -4.95582 0.00007 0.00000 0.00054 0.00050 -4.95532 X11 -3.81028 0.00008 0.00000 0.00014 0.00011 -3.81017 Y11 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 Z11 1.92433 0.00001 0.00000 -0.00019 -0.00026 1.92407 X12 -5.05289 -0.00010 0.00000 -0.00065 -0.00066 -5.05355 Y12 -0.00082 0.00000 0.00000 -0.00001 0.00000 -0.00083 Z12 0.56561 -0.00006 0.00000 0.00027 0.00019 0.56580 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.000662 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-2.614924D-07 Optimization completed. -- Stationary point found. 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