Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2300. 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; ---------- Malonamide ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.08075 0.56586 -0.58734 O 2.30233 0.55703 -0.5648 N 0.32116 1.66486 -0.8418 H -0.66865 1.62664 -0.61292 H 0.79613 2.55711 -0.86001 C 0.27882 -0.73877 -0.40975 H -0.07868 -1.04384 -1.40224 H 0.984 -1.49667 -0.06264 C -0.95202 -0.6266 0.485 O -1.78898 0.26428 0.35264 N -1.08307 -1.60126 1.42399 H -1.87716 -1.56162 2.04813 H -0.37433 -2.30015 1.58416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080746 0.565864 -0.587337 2 8 0 2.302334 0.557026 -0.564802 3 7 0 0.321163 1.664856 -0.841801 4 1 0 -0.668652 1.626641 -0.612924 5 1 0 0.796129 2.557112 -0.860013 6 6 0 0.278821 -0.738768 -0.409753 7 1 0 -0.078680 -1.043841 -1.402243 8 1 0 0.983999 -1.496671 -0.062643 9 6 0 -0.952024 -0.626601 0.485001 10 8 0 -1.788984 0.264276 0.352641 11 7 0 -1.083071 -1.601264 1.423995 12 1 0 -1.877162 -1.561623 2.048127 13 1 0 -0.374330 -2.300152 1.584162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.221828 0.000000 3 N 1.359963 2.286712 0.000000 4 H 2.046044 3.158030 1.016651 0.000000 5 H 2.029883 2.521139 1.010962 1.752830 0.000000 6 C 1.541650 2.407847 2.442512 2.556197 3.366476 7 H 2.144642 2.988865 2.794818 2.846500 3.745152 8 H 2.130426 2.491554 3.322903 3.576191 4.135728 9 C 2.589216 3.618551 2.938058 2.522467 3.873129 10 O 3.034776 4.203128 2.800185 2.010845 3.662026 11 N 3.663878 4.480457 4.215832 3.839291 5.102957 12 H 4.496787 5.365096 4.857415 4.325127 5.706815 13 H 3.879008 4.466099 4.700031 4.509270 5.562101 6 7 8 9 10 6 C 0.000000 7 H 1.098141 0.000000 8 H 1.091869 1.768861 0.000000 9 C 1.525826 2.120968 2.192059 0.000000 10 O 2.421396 2.777755 3.311017 1.229505 0.000000 11 N 2.441573 3.050761 2.548296 1.359724 2.264145 12 H 3.371428 3.925262 3.556095 2.042917 2.493263 13 H 2.615381 3.253358 2.280922 2.083904 3.177134 11 12 13 11 N 0.000000 12 H 1.010788 0.000000 13 H 1.008172 1.737582 0.000000 Stoichiometry C3H6N2O2 Framework group C1[X(C3H6N2O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341247 -0.184762 0.009859 2 8 0 -2.203352 -0.990254 -0.307665 3 7 0 -1.490727 1.166040 -0.040055 4 1 0 -0.655849 1.743040 0.020193 5 1 0 -2.310118 1.520101 -0.514696 6 6 0 0.002656 -0.658241 0.598438 7 1 0 -0.031472 -0.482191 1.681838 8 1 0 0.053629 -1.737068 0.438089 9 6 0 1.234279 0.073476 0.073231 10 8 0 1.305552 1.299876 0.022764 11 7 0 2.269082 -0.722245 -0.307373 12 1 0 3.102241 -0.282367 -0.673495 13 1 0 2.201355 -1.727888 -0.329892 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2051805 1.8055735 1.4241639 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.534590331479 -0.349149447301 0.018630726222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.534590331479 -0.349149447301 0.018630726222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.534590331479 -0.349149447301 0.018630726222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.534590331479 -0.349149447301 0.018630726222 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -4.163731974025 -1.871309100708 -0.581402590980 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 O2 Shell 6 SP 3 bf 17 - 20 -4.163731974025 -1.871309100708 -0.581402590980 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 O2 Shell 7 SP 1 bf 21 - 24 -4.163731974025 -1.871309100708 -0.581402590980 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -4.163731974025 -1.871309100708 -0.581402590980 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -2.817065285508 2.203495735023 -0.075693353780 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 -2.817065285508 2.203495735023 -0.075693353780 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 -2.817065285508 2.203495735023 -0.075693353780 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -2.817065285508 2.203495735023 -0.075693353780 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -1.239375606670 3.293867857172 0.038159500892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -1.239375606670 3.293867857172 0.038159500892 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -4.365489471575 2.872574831657 -0.972635096958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -4.365489471575 2.872574831657 -0.972635096958 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 0.005019067792 -1.243894893406 1.130884653833 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 0.005019067792 -1.243894893406 1.130884653833 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 0.005019067792 -1.243894893406 1.130884653833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 0.005019067792 -1.243894893406 1.130884653833 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.059474070900 -0.911209753865 3.178213448351 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.059474070900 -0.911209753865 3.178213448351 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.101343816962 -3.282582030180 0.827867306076 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.101343816962 -3.282582030180 0.827867306076 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 2.332448438951 0.138849203058 0.138387347535 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 2.332448438951 0.138849203058 0.138387347535 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 2.332448438951 0.138849203058 0.138387347535 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 2.332448438951 0.138849203058 0.138387347535 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 29 S 6 bf 84 - 84 2.467136502568 2.456408975380 0.043017578023 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O10 Shell 30 SP 3 bf 85 - 88 2.467136502568 2.456408975380 0.043017578023 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O10 Shell 31 SP 1 bf 89 - 92 2.467136502568 2.456408975380 0.043017578023 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 32 D 1 bf 93 - 98 2.467136502568 2.456408975380 0.043017578023 0.8000000000D+00 0.1000000000D+01 Atom N11 Shell 33 S 6 bf 99 - 99 4.287944136017 -1.364845457005 -0.580851500286 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 N11 Shell 34 SP 3 bf 100 - 103 4.287944136017 -1.364845457005 -0.580851500286 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 N11 Shell 35 SP 1 bf 104 - 107 4.287944136017 -1.364845457005 -0.580851500286 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N11 Shell 36 D 1 bf 108 - 113 4.287944136017 -1.364845457005 -0.580851500286 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 5.862386223918 -0.533596028187 -1.272721502223 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 5.862386223918 -0.533596028187 -1.272721502223 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 4.159957874776 -3.265234994208 -0.623405939564 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 4.159957874776 -3.265234994208 -0.623405939564 0.1612777588D+00 0.1000000000D+01 There are 117 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4808337416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -377.914601496 A.U. after 15 cycles Convg = 0.4372D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 28 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.45D-15 Conv= 1.00D-12. Inverted reduced A of dimension 228 with in-core refinement. Isotropic polarizability for W= 0.000000 48.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13105 -19.10708 -14.37703 -14.34288 -10.31084 Alpha occ. eigenvalues -- -10.28860 -10.20990 -1.04989 -1.02454 -0.92270 Alpha occ. eigenvalues -- -0.89511 -0.76425 -0.62173 -0.58211 -0.55309 Alpha occ. eigenvalues -- -0.52769 -0.49597 -0.47187 -0.43728 -0.41382 Alpha occ. eigenvalues -- -0.40348 -0.38892 -0.36869 -0.28702 -0.27298 Alpha occ. eigenvalues -- -0.25986 -0.24475 Alpha virt. eigenvalues -- 0.00722 0.03735 0.05824 0.10192 0.11404 Alpha virt. eigenvalues -- 0.14129 0.16090 0.17527 0.22450 0.23670 Alpha virt. eigenvalues -- 0.29967 0.36245 0.37590 0.38952 0.51216 Alpha virt. eigenvalues -- 0.52943 0.56993 0.57983 0.60421 0.64181 Alpha virt. eigenvalues -- 0.65396 0.67658 0.68651 0.69459 0.70817 Alpha virt. eigenvalues -- 0.74688 0.76154 0.77745 0.82831 0.86160 Alpha virt. eigenvalues -- 0.86722 0.88063 0.88472 0.90337 0.93459 Alpha virt. eigenvalues -- 0.98413 0.99361 1.03174 1.07292 1.09087 Alpha virt. eigenvalues -- 1.16047 1.20016 1.25273 1.31667 1.33142 Alpha virt. eigenvalues -- 1.37937 1.38940 1.40461 1.51119 1.56407 Alpha virt. eigenvalues -- 1.65022 1.67683 1.70882 1.76651 1.78213 Alpha virt. eigenvalues -- 1.81173 1.81967 1.83934 1.86204 1.90290 Alpha virt. eigenvalues -- 1.93537 1.95659 2.01169 2.03555 2.11711 Alpha virt. eigenvalues -- 2.17380 2.22195 2.24602 2.25548 2.33903 Alpha virt. eigenvalues -- 2.37727 2.45491 2.46734 2.58627 2.61486 Alpha virt. eigenvalues -- 2.63407 2.64846 2.77903 2.82819 2.96077 Alpha virt. eigenvalues -- 3.00080 3.03113 3.09672 3.77498 3.83852 Alpha virt. eigenvalues -- 4.02212 4.07924 4.20383 4.41613 4.55869 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13105 -19.10708 -14.37703 -14.34288 -10.31084 1 1 C 1S 0.00000 -0.00002 0.00000 0.00004 -0.00026 2 2S -0.00004 0.00039 -0.00001 0.00024 -0.00026 3 2PX 0.00000 -0.00001 0.00000 -0.00005 -0.00014 4 2PY 0.00002 0.00003 0.00000 0.00030 -0.00001 5 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00001 6 3S 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0.00009 0.00076 -0.00001 -0.00009 106 3PY -0.00028 0.00019 -0.00004 0.00007 -0.00100 107 3PZ 0.00069 0.00176 0.00196 0.00000 0.00000 108 4XX -0.00012 0.00004 -0.00004 0.00000 0.00000 109 4YY -0.00002 -0.00004 0.00000 0.00000 0.00001 110 4ZZ -0.00011 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00000 114 12 H 1S -0.00003 0.00005 0.00000 0.00000 0.00000 115 2S -0.00021 0.00006 -0.00003 -0.00002 0.00025 116 13 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 117 2S -0.00029 -0.00002 -0.00004 0.00000 0.00002 86 87 88 89 90 86 2PX 0.76742 87 2PY 0.00000 0.58416 88 2PZ 0.00000 0.00000 0.64269 89 3S 0.00000 0.00000 0.00000 0.78212 90 3PX 0.26281 0.00000 0.00000 0.00000 0.35963 91 3PY 0.00000 0.15423 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.21928 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00718 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.01736 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00648 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00007 100 2S -0.00003 -0.00003 0.00000 0.00005 -0.00153 101 2PX -0.00001 -0.00004 -0.00001 0.00045 -0.00010 102 2PY -0.00007 -0.00009 -0.00001 -0.00118 -0.00221 103 2PZ -0.00001 0.00000 -0.00002 0.00002 -0.00040 104 3S -0.00376 -0.00197 -0.00046 0.00032 -0.01860 105 3PX -0.00006 -0.00177 -0.00056 0.00317 0.00041 106 3PY -0.00284 -0.00018 -0.00040 -0.00499 -0.01018 107 3PZ -0.00048 -0.00012 -0.00218 0.00015 -0.00175 108 4XX 0.00000 -0.00001 0.00000 0.00000 0.00002 109 4YY 0.00002 0.00006 0.00000 0.00007 0.00044 110 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00006 111 4XY 0.00000 0.00003 0.00000 -0.00002 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 114 12 H 1S 0.00000 0.00000 0.00000 -0.00022 -0.00007 115 2S 0.00140 -0.00062 0.00021 0.00080 0.00697 116 13 H 1S 0.00000 0.00000 0.00000 0.00001 0.00003 117 2S 0.00010 0.00028 0.00001 -0.00017 0.00084 91 92 93 94 95 91 3PY 0.16479 92 3PZ 0.00000 0.29951 93 4XX 0.00000 0.00000 0.00049 94 4YY 0.00000 0.00000 -0.00004 0.00306 95 4ZZ 0.00000 0.00000 0.00012 -0.00003 0.00041 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 N 1S 0.00004 0.00001 0.00000 0.00000 0.00000 100 2S -0.00094 -0.00017 0.00000 0.00000 0.00000 101 2PX -0.00027 -0.00045 0.00000 0.00000 0.00000 102 2PY -0.00239 -0.00033 0.00001 0.00002 0.00000 103 2PZ 0.00004 -0.00151 0.00000 0.00000 0.00000 104 3S -0.00561 -0.00232 0.00007 -0.00021 -0.00001 105 3PX -0.00322 -0.00213 -0.00005 -0.00020 -0.00001 106 3PY -0.00137 -0.00148 0.00007 0.00032 -0.00001 107 3PZ -0.00006 -0.01285 0.00003 0.00000 -0.00001 108 4XX -0.00018 0.00003 0.00000 0.00000 0.00000 109 4YY 0.00071 0.00006 0.00000 0.00001 0.00000 110 4ZZ -0.00003 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00028 0.00002 0.00000 0.00001 0.00000 112 4XZ -0.00002 0.00002 0.00000 0.00000 0.00000 113 4YZ 0.00003 0.00010 0.00000 0.00000 0.00000 114 12 H 1S -0.00046 -0.00003 0.00000 0.00000 0.00000 115 2S -0.00293 0.00106 0.00003 -0.00012 0.00003 116 13 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 117 2S 0.00189 0.00010 -0.00001 0.00004 0.00000 96 97 98 99 100 96 4XY 0.00170 97 4XZ 0.00000 0.00004 98 4YZ 0.00000 0.00000 0.00204 99 11 N 1S 0.00000 0.00000 0.00000 2.05767 100 2S 0.00000 0.00000 0.00000 -0.02516 0.38459 101 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.00024 0.00000 -0.00003 -0.03463 0.34230 105 3PX 0.00001 0.00000 -0.00002 0.00000 0.00000 106 3PY -0.00012 0.00000 -0.00002 0.00000 0.00000 107 3PZ -0.00002 0.00003 -0.00015 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00090 0.00090 109 4YY 0.00001 0.00000 0.00000 -0.00107 0.00564 110 4ZZ 0.00000 0.00000 0.00000 -0.00053 -0.00877 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 -0.00187 0.02998 115 2S 0.00004 0.00000 0.00001 0.00019 -0.00317 116 13 H 1S 0.00000 0.00000 0.00000 -0.00191 0.03038 117 2S 0.00001 0.00000 0.00000 0.00003 -0.00143 101 102 103 104 105 101 2PX 0.51349 102 2PY 0.00000 0.49106 103 2PZ 0.00000 0.00000 0.64039 104 3S 0.00000 0.00000 0.00000 0.58741 105 3PX 0.15363 0.00000 0.00000 0.00000 0.18111 106 3PY 0.00000 0.12897 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.26085 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00019 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00476 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.01031 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.06402 0.01760 0.01229 0.04541 0.05491 115 2S 0.02074 0.00400 0.00387 -0.03037 0.03029 116 13 H 1S 0.00051 0.09378 0.00003 0.04269 0.00049 117 2S 0.00011 0.02924 0.00001 -0.02185 0.00008 106 107 108 109 110 106 3PY 0.12991 107 3PZ 0.00000 0.40336 108 4XX 0.00000 0.00000 0.00096 109 4YY 0.00000 0.00000 -0.00014 0.00164 110 4ZZ 0.00000 0.00000 0.00005 -0.00010 0.00068 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.01356 0.01108 0.00361 -0.00069 -0.00032 115 2S 0.00336 0.00582 0.00242 -0.00116 0.00057 116 13 H 1S 0.07847 0.00004 -0.00091 0.00825 -0.00082 117 2S 0.04071 0.00004 -0.00139 0.00362 -0.00032 111 112 113 114 115 111 4XY 0.00061 112 4XZ 0.00000 0.00057 113 4YZ 0.00000 0.00000 0.00021 114 12 H 1S 0.00195 0.00150 0.00042 0.20052 115 2S 0.00019 0.00013 0.00004 0.05740 0.06010 116 13 H 1S 0.00005 0.00000 0.00002 -0.00101 -0.00562 117 2S 0.00000 0.00000 0.00000 -0.00681 -0.00650 116 117 116 13 H 1S 0.20310 117 2S 0.05975 0.05521 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.72751 3 2PX 0.70333 4 2PY 0.71525 5 2PZ 0.54033 6 3S 0.28272 7 3PX 0.11703 8 3PY 0.03076 9 3PZ 0.25486 10 4XX 0.00830 11 4YY 0.01943 12 4ZZ -0.02457 13 4XY 0.02518 14 4XZ 0.01223 15 4YZ 0.02271 16 2 O 1S 1.99246 17 2S 0.90148 18 2PX 0.97819 19 2PY 1.01921 20 2PZ 0.88101 21 3S 1.04280 22 3PX 0.53817 23 3PY 0.57823 24 3PZ 0.57462 25 4XX -0.00711 26 4YY -0.00886 27 4ZZ -0.00970 28 4XY 0.00811 29 4XZ 0.00513 30 4YZ 0.00492 31 3 N 1S 1.99157 32 2S 0.76875 33 2PX 0.83264 34 2PY 0.80173 35 2PZ 0.94259 36 3S 0.83603 37 3PX 0.45653 38 3PY 0.37965 39 3PZ 0.71100 40 4XX 0.01677 41 4YY 0.00619 42 4ZZ -0.01947 43 4XY 0.00950 44 4XZ 0.00375 45 4YZ 0.00368 46 4 H 1S 0.48390 47 2S 0.14536 48 5 H 1S 0.50167 49 2S 0.16394 50 6 C 1S 1.99215 51 2S 0.67927 52 2PX 0.69752 53 2PY 0.72414 54 2PZ 0.71963 55 3S 0.64385 56 3PX 0.28141 57 3PY 0.32788 58 3PZ 0.36603 59 4XX -0.00214 60 4YY 0.00654 61 4ZZ 0.00631 62 4XY 0.00636 63 4XZ 0.00510 64 4YZ 0.00272 65 7 H 1S 0.51658 66 2S 0.27656 67 8 H 1S 0.52671 68 2S 0.30441 69 9 C 1S 1.99198 70 2S 0.72973 71 2PX 0.69041 72 2PY 0.73787 73 2PZ 0.53084 74 3S 0.29048 75 3PX 0.13273 76 3PY -0.01482 77 3PZ 0.24396 78 4XX -0.00430 79 4YY 0.01399 80 4ZZ -0.02545 81 4XY 0.04432 82 4XZ 0.00829 83 4YZ 0.02678 84 10 O 1S 1.99241 85 2S 0.89754 86 2PX 1.06940 87 2PY 0.89884 88 2PZ 0.91410 89 3S 1.05567 90 3PX 0.66504 91 3PY 0.42862 92 3PZ 0.60391 93 4XX -0.01250 94 4YY 0.00029 95 4ZZ -0.01231 96 4XY 0.00672 97 4XZ 0.00017 98 4YZ 0.00925 99 11 N 1S 1.99153 100 2S 0.76831 101 2PX 0.82672 102 2PY 0.80409 103 2PZ 0.95040 104 3S 0.82436 105 3PX 0.44101 106 3PY 0.40149 107 3PZ 0.70908 108 4XX 0.00818 109 4YY 0.02169 110 4ZZ -0.01999 111 4XY 0.00592 112 4XZ 0.00394 113 4YZ 0.00188 114 12 H 1S 0.49788 115 2S 0.15336 116 13 H 1S 0.50247 117 2S 0.15120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291297 0.630994 0.291557 -0.007984 -0.010388 0.292349 2 O 0.630994 8.032969 -0.097024 0.003007 0.005681 -0.084874 3 N 0.291557 -0.097024 7.147374 0.257354 0.285185 -0.134525 4 H -0.007984 0.003007 0.257354 0.348753 -0.014627 -0.007308 5 H -0.010388 0.005681 0.285185 -0.014627 0.391115 0.008443 6 C 0.292349 -0.084874 -0.134525 -0.007308 0.008443 5.614422 7 H -0.020199 0.000086 0.000941 0.000570 -0.000121 0.347728 8 H -0.026643 0.006480 0.005345 0.000096 -0.000181 0.325651 9 C -0.009050 0.001384 0.006886 -0.002471 0.000006 0.270338 10 O -0.004089 0.000025 -0.022216 0.050938 0.000495 -0.081543 11 N -0.000654 -0.000040 -0.000010 0.001032 0.000006 -0.105379 12 H -0.000057 0.000001 0.000014 -0.000044 -0.000001 0.007835 13 H -0.000092 -0.000019 0.000011 -0.000053 -0.000001 0.003649 7 8 9 10 11 12 1 C -0.020199 -0.026643 -0.009050 -0.004089 -0.000654 -0.000057 2 O 0.000086 0.006480 0.001384 0.000025 -0.000040 0.000001 3 N 0.000941 0.005345 0.006886 -0.022216 -0.000010 0.000014 4 H 0.000570 0.000096 -0.002471 0.050938 0.001032 -0.000044 5 H -0.000121 -0.000181 0.000006 0.000495 0.000006 -0.000001 6 C 0.347728 0.325651 0.270338 -0.081543 -0.105379 0.007835 7 H 0.512271 -0.021678 -0.025801 -0.000669 0.000322 -0.000209 8 H -0.021678 0.555707 -0.020248 0.003198 0.001578 -0.000102 9 C -0.025801 -0.020248 4.331533 0.551169 0.314133 -0.008384 10 O -0.000669 0.003198 0.551169 8.097214 -0.086961 0.006334 11 N 0.000322 0.001578 0.314133 -0.086961 7.024294 0.290368 12 H -0.000209 -0.000102 -0.008384 0.006334 0.290368 0.375419 13 H -0.000098 0.001923 -0.012695 0.003254 0.299915 -0.019933 13 1 C -0.000092 2 O -0.000019 3 N 0.000011 4 H -0.000053 5 H -0.000001 6 C 0.003649 7 H -0.000098 8 H 0.001923 9 C -0.012695 10 O 0.003254 11 N 0.299915 12 H -0.019933 13 H 0.377811 Mulliken atomic charges: 1 1 C 0.572959 2 O -0.498670 3 N -0.740893 4 H 0.370738 5 H 0.334388 6 C -0.456786 7 H 0.206857 8 H 0.168874 9 C 0.603200 10 O -0.517147 11 N -0.738604 12 H 0.348759 13 H 0.346327 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.572959 2 O -0.498670 3 N -0.035767 4 H 0.000000 5 H 0.000000 6 C -0.081055 7 H 0.000000 8 H 0.000000 9 C 0.603200 10 O -0.517147 11 N -0.043519 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.065488 2 O -0.762246 3 N -0.725437 4 H 0.328127 5 H 0.210585 6 C -0.169396 7 H 0.025510 8 H -0.001320 9 C 1.067481 10 O -0.784622 11 N -0.709809 12 H 0.226789 13 H 0.228851 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.065488 2 O -0.762246 3 N -0.186726 4 H 0.000000 5 H 0.000000 6 C -0.145206 7 H 0.000000 8 H 0.000000 9 C 1.067481 10 O -0.784622 11 N -0.254170 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 805.2878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2826 Y= -0.7347 Z= -0.0688 Tot= 3.3645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6679 YY= -39.6388 ZZ= -39.6292 XY= -12.3360 XZ= -2.2038 YZ= -1.7048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0226 YY= 0.0065 ZZ= 0.0161 XY= -12.3360 XZ= -2.2038 YZ= -1.7048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.1741 YYY= -1.5166 ZZZ= 0.0697 XYY= 1.8936 XXY= 6.5753 XXZ= -10.2903 XZZ= 0.7118 YZZ= 0.6109 YYZ= -3.1323 XYZ= 6.3870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -587.2363 YYYY= -219.7912 ZZZZ= -64.4465 XXXY= -56.5520 XXXZ= -26.7794 YYYX= -33.5969 YYYZ= -0.9681 ZZZX= 0.9087 ZZZY= -0.3331 XXYY= -144.2018 XXZZ= -117.8257 YYZZ= -52.6982 XXYZ= -6.2360 YYXZ= 1.0270 ZZXY= 1.3451 N-N= 3.004808337416D+02 E-N=-1.484992792531D+03 KE= 3.745003996562D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13105 29.02612 2 (A)--O -19.10708 29.02689 3 (A)--O -14.37703 21.95488 4 (A)--O -14.34288 21.95487 5 (A)--O -10.31084 15.88650 6 (A)--O -10.28860 15.88639 7 (A)--O -10.20990 15.88265 8 (A)--O -1.04989 2.47139 9 (A)--O -1.02454 2.52894 10 (A)--O -0.92270 2.09782 11 (A)--O -0.89511 2.10619 12 (A)--O -0.76425 1.52429 13 (A)--O -0.62173 1.73663 14 (A)--O -0.58211 1.65115 15 (A)--O -0.55309 1.43984 16 (A)--O -0.52769 1.38893 17 (A)--O -0.49597 1.63034 18 (A)--O -0.47187 1.37906 19 (A)--O -0.43728 1.85752 20 (A)--O -0.41382 2.05328 21 (A)--O -0.40348 1.65149 22 (A)--O -0.38892 1.92554 23 (A)--O -0.36869 1.55145 24 (A)--O -0.28702 1.97538 25 (A)--O -0.27298 2.28748 26 (A)--O -0.25986 2.04579 27 (A)--O -0.24475 2.32941 28 (A)--V 0.00722 1.91906 29 (A)--V 0.03735 2.08385 30 (A)--V 0.05824 1.13539 31 (A)--V 0.10192 1.16337 32 (A)--V 0.11404 1.18622 33 (A)--V 0.14129 1.20500 34 (A)--V 0.16090 1.22410 35 (A)--V 0.17527 1.43574 36 (A)--V 0.22450 2.09160 37 (A)--V 0.23670 1.97933 38 (A)--V 0.29967 1.73423 39 (A)--V 0.36245 1.96297 40 (A)--V 0.37590 2.25495 41 (A)--V 0.38952 2.27346 42 (A)--V 0.51216 2.02104 43 (A)--V 0.52943 2.10184 44 (A)--V 0.56993 2.28591 45 (A)--V 0.57983 2.06101 46 (A)--V 0.60421 2.09916 47 (A)--V 0.64181 2.30194 48 (A)--V 0.65396 3.08196 49 (A)--V 0.67658 2.61493 50 (A)--V 0.68651 2.34690 51 (A)--V 0.69459 2.85804 52 (A)--V 0.70817 2.57971 53 (A)--V 0.74688 2.49039 54 (A)--V 0.76154 2.23835 55 (A)--V 0.77745 2.52292 56 (A)--V 0.82831 2.75246 57 (A)--V 0.86160 2.93895 58 (A)--V 0.86722 2.91735 59 (A)--V 0.88063 2.68215 60 (A)--V 0.88472 2.99831 61 (A)--V 0.90337 2.64402 62 (A)--V 0.93459 2.60772 63 (A)--V 0.98413 2.96217 64 (A)--V 0.99361 2.75303 65 (A)--V 1.03174 3.20560 66 (A)--V 1.07292 3.21848 67 (A)--V 1.09087 2.99383 68 (A)--V 1.16047 2.67209 69 (A)--V 1.20016 2.83247 70 (A)--V 1.25273 2.59080 71 (A)--V 1.31667 2.58811 72 (A)--V 1.33142 2.68658 73 (A)--V 1.37937 2.58157 74 (A)--V 1.38940 2.66547 75 (A)--V 1.40461 2.64215 76 (A)--V 1.51119 2.71015 77 (A)--V 1.56407 2.78962 78 (A)--V 1.65022 2.88151 79 (A)--V 1.67683 3.01373 80 (A)--V 1.70882 3.18386 81 (A)--V 1.76651 3.01708 82 (A)--V 1.78213 3.07434 83 (A)--V 1.81173 3.13168 84 (A)--V 1.81967 2.94751 85 (A)--V 1.83934 3.02234 86 (A)--V 1.86204 3.08238 87 (A)--V 1.90290 3.07074 88 (A)--V 1.93537 3.34312 89 (A)--V 1.95659 3.30661 90 (A)--V 2.01169 3.37072 91 (A)--V 2.03555 3.36067 92 (A)--V 2.11711 3.57428 93 (A)--V 2.17380 3.62904 94 (A)--V 2.22195 3.65459 95 (A)--V 2.24602 3.82884 96 (A)--V 2.25548 3.73243 97 (A)--V 2.33903 3.68059 98 (A)--V 2.37727 3.91542 99 (A)--V 2.45491 3.94669 100 (A)--V 2.46734 3.89289 101 (A)--V 2.58627 4.36080 102 (A)--V 2.61486 4.23051 103 (A)--V 2.63407 4.15760 104 (A)--V 2.64846 3.98132 105 (A)--V 2.77903 4.60405 106 (A)--V 2.82819 4.64613 107 (A)--V 2.96077 4.97093 108 (A)--V 3.00080 5.09265 109 (A)--V 3.03113 4.85533 110 (A)--V 3.09672 4.73513 111 (A)--V 3.77498 9.99515 112 (A)--V 3.83852 10.14071 113 (A)--V 4.02212 10.34926 114 (A)--V 4.07924 10.39458 115 (A)--V 4.20383 10.77318 116 (A)--V 4.41613 10.88752 117 (A)--V 4.55869 10.65685 Total kinetic energy from orbitals= 3.745003996562D+02 Exact polarizability: 58.239 -2.349 55.940 -0.323 0.483 30.147 Approx polarizability: 75.435 2.585 95.793 1.146 4.327 43.611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042982 -0.000082992 0.000008807 2 8 0.000034978 0.000027561 -0.000001032 3 7 -0.000024656 -0.000010944 -0.000028736 4 1 -0.000001781 0.000026010 0.000009361 5 1 0.000002533 0.000023739 0.000009917 6 6 0.000164534 0.000034111 -0.000055700 7 1 -0.000025011 0.000008704 -0.000007303 8 1 -0.000019966 -0.000017597 0.000009034 9 6 -0.000197209 0.000078455 0.000015257 10 8 0.000075348 -0.000079755 0.000018428 11 7 0.000058369 -0.000008556 0.000040354 12 1 -0.000014406 -0.000003373 -0.000003939 13 1 -0.000009751 0.000004636 -0.000014447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197209 RMS 0.000053107 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000043( 1) -0.000083( 14) 0.000009( 27) 2 O 0.000035( 2) 0.000028( 15) -0.000001( 28) 3 N -0.000025( 3) -0.000011( 16) -0.000029( 29) 4 H -0.000002( 4) 0.000026( 17) 0.000009( 30) 5 H 0.000003( 5) 0.000024( 18) 0.000010( 31) 6 C 0.000165( 6) 0.000034( 19) -0.000056( 32) 7 H -0.000025( 7) 0.000009( 20) -0.000007( 33) 8 H -0.000020( 8) -0.000018( 21) 0.000009( 34) 9 C -0.000197( 9) 0.000078( 22) 0.000015( 35) 10 O 0.000075( 10) -0.000080( 23) 0.000018( 36) 11 N 0.000058( 11) -0.000009( 24) 0.000040( 37) 12 H -0.000014( 12) -0.000003( 25) -0.000004( 38) 13 H -0.000010( 13) 0.000005( 26) -0.000014( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000197209 RMS 0.000053107 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4808337416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 300.4808337416 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) = -377.912265041 A.U. after 10 cycles Convg = 0.5423D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13445 -19.10316 -14.38224 -14.33910 -10.31407 Alpha occ. eigenvalues -- -10.28529 -10.20997 -1.05325 -1.02071 -0.92755 Alpha occ. eigenvalues -- -0.89149 -0.76459 -0.62452 -0.58257 -0.55551 Alpha occ. eigenvalues -- -0.52473 -0.49756 -0.47211 -0.43814 -0.41343 Alpha occ. eigenvalues -- -0.40438 -0.38712 -0.36658 -0.29145 -0.27572 Alpha occ. eigenvalues -- -0.25607 -0.24103 Alpha virt. eigenvalues -- 0.00497 0.03950 0.05263 0.09729 0.11707 Alpha virt. eigenvalues -- 0.14186 0.15927 0.17637 0.22359 0.23774 Alpha virt. eigenvalues -- 0.29924 0.36291 0.37272 0.39211 0.51169 Alpha virt. eigenvalues -- 0.52813 0.56992 0.57994 0.60499 0.63698 Alpha virt. eigenvalues -- 0.65154 0.67790 0.68571 0.69738 0.70767 Alpha virt. eigenvalues -- 0.74664 0.76119 0.77985 0.82640 0.85904 Alpha virt. eigenvalues -- 0.86266 0.87930 0.88714 0.90611 0.93528 Alpha virt. eigenvalues -- 0.98520 0.99395 1.02892 1.07648 1.09477 Alpha virt. eigenvalues -- 1.15899 1.19881 1.25219 1.31691 1.33060 Alpha virt. eigenvalues -- 1.37752 1.38852 1.40778 1.51127 1.56406 Alpha virt. eigenvalues -- 1.64620 1.67860 1.70856 1.76621 1.78238 Alpha virt. eigenvalues -- 1.80946 1.82199 1.84082 1.86150 1.90463 Alpha virt. eigenvalues -- 1.93560 1.95649 2.00997 2.03723 2.11436 Alpha virt. eigenvalues -- 2.17551 2.22170 2.24514 2.25500 2.33725 Alpha virt. eigenvalues -- 2.37900 2.45501 2.46734 2.58294 2.61573 Alpha virt. eigenvalues -- 2.63368 2.65125 2.77927 2.82753 2.96282 Alpha virt. eigenvalues -- 2.99946 3.03111 3.09770 3.77056 3.84124 Alpha virt. eigenvalues -- 4.02568 4.07599 4.20437 4.41635 4.55873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.292493 0.631364 0.291718 -0.008043 -0.010125 0.286983 2 O 0.631364 8.024965 -0.096818 0.003041 0.005448 -0.084510 3 N 0.291718 -0.096818 7.144876 0.258792 0.286831 -0.136211 4 H -0.008043 0.003041 0.258792 0.350974 -0.014771 -0.006954 5 H -0.010125 0.005448 0.286831 -0.014771 0.383882 0.008349 6 C 0.286983 -0.084510 -0.136211 -0.006954 0.008349 5.621225 7 H -0.019577 0.000006 0.001034 0.000561 -0.000114 0.347603 8 H -0.026035 0.006701 0.005339 0.000079 -0.000178 0.325133 9 C -0.008488 0.001369 0.007091 -0.002532 0.000005 0.270930 10 O -0.003990 0.000025 -0.021962 0.049378 0.000469 -0.081534 11 N -0.000581 -0.000039 -0.000010 0.001014 0.000006 -0.105197 12 H -0.000058 0.000001 0.000015 -0.000045 -0.000001 0.007986 13 H -0.000100 -0.000019 0.000012 -0.000051 -0.000001 0.003803 7 8 9 10 11 12 1 C -0.019577 -0.026035 -0.008488 -0.003990 -0.000581 -0.000058 2 O 0.000006 0.006701 0.001369 0.000025 -0.000039 0.000001 3 N 0.001034 0.005339 0.007091 -0.021962 -0.000010 0.000015 4 H 0.000561 0.000079 -0.002532 0.049378 0.001014 -0.000045 5 H -0.000114 -0.000178 0.000005 0.000469 0.000006 -0.000001 6 C 0.347603 0.325133 0.270930 -0.081534 -0.105197 0.007986 7 H 0.511691 -0.021707 -0.026129 -0.000748 0.000404 -0.000216 8 H -0.021707 0.556234 -0.020690 0.003228 0.001403 -0.000100 9 C -0.026129 -0.020690 4.336319 0.551368 0.308728 -0.007979 10 O -0.000748 0.003228 0.551368 8.099195 -0.087256 0.006725 11 N 0.000404 0.001403 0.308728 -0.087256 7.034411 0.288197 12 H -0.000216 -0.000100 -0.007979 0.006725 0.288197 0.383764 13 H -0.000111 0.001994 -0.012225 0.003270 0.299368 -0.020331 13 1 C -0.000100 2 O -0.000019 3 N 0.000012 4 H -0.000051 5 H -0.000001 6 C 0.003803 7 H -0.000111 8 H 0.001994 9 C -0.012225 10 O 0.003270 11 N 0.299368 12 H -0.020331 13 H 0.379300 Mulliken atomic charges: 1 1 C 0.574438 2 O -0.491534 3 N -0.740707 4 H 0.368557 5 H 0.340200 6 C -0.457605 7 H 0.207304 8 H 0.168598 9 C 0.602232 10 O -0.518169 11 N -0.740448 12 H 0.342042 13 H 0.345091 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.574438 2 O -0.491534 3 N -0.031950 4 H 0.000000 5 H 0.000000 6 C -0.081703 7 H 0.000000 8 H 0.000000 9 C 0.602232 10 O -0.518169 11 N -0.053315 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.066995 2 O -0.754095 3 N -0.725624 4 H 0.323545 5 H 0.217426 6 C -0.172609 7 H 0.026189 8 H -0.001139 9 C 1.067346 10 O -0.784287 11 N -0.709122 12 H 0.218501 13 H 0.226874 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.066995 2 O -0.754095 3 N -0.184653 4 H 0.000000 5 H 0.000000 6 C -0.147559 7 H 0.000000 8 H 0.000000 9 C 1.067346 10 O -0.784287 11 N -0.263748 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 805.3223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0025 Y= -0.7237 Z= -0.0671 Tot= 3.0892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7341 YY= -39.6143 ZZ= -39.6340 XY= -12.2688 XZ= -2.1241 YZ= -1.7187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0733 YY= 0.0465 ZZ= 0.0268 XY= -12.2688 XZ= -2.1241 YZ= -1.7187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.8110 YYY= -1.4464 ZZZ= 0.0858 XYY= 1.4759 XXY= 6.7223 XXZ= -10.2242 XZZ= 0.5151 YZZ= 0.6308 YYZ= -3.1537 XYZ= 6.3873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -588.8545 YYYY= -219.7210 ZZZZ= -64.4524 XXXY= -55.9872 XXXZ= -25.7928 YYYX= -33.5381 YYYZ= -1.0202 ZZZX= 1.0195 ZZZY= -0.3610 XXYY= -143.9829 XXZZ= -117.9439 YYZZ= -52.6771 XXYZ= -6.3406 YYXZ= 1.1462 ZZXY= 1.3930 N-N= 3.004808337416D+02 E-N=-1.484982023369D+03 KE= 3.745013617477D+02 Exact polarizability: 58.408 -2.206 55.917 -0.377 0.497 30.153 Approx polarizability: 75.770 2.932 95.819 1.145 4.354 43.632 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002280255 -0.000126173 -0.000837525 2 8 0.001779212 0.000400070 0.000460484 3 7 0.000962505 -0.000012080 -0.000097822 4 1 -0.000841812 0.000010849 0.000024313 5 1 -0.000326318 0.000071688 0.000159132 6 6 0.000781310 -0.000086814 0.000061808 7 1 -0.000080787 0.000056222 0.000001751 8 1 0.000012695 -0.000032565 -0.000020687 9 6 -0.002441225 0.000809333 0.000917038 10 8 0.001417412 -0.000463656 -0.000179821 11 7 0.001787448 -0.000705291 -0.000223309 12 1 -0.000388762 0.000005942 -0.000157062 13 1 -0.000381423 0.000072473 -0.000108300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002441225 RMS 0.000811183 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4808337416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 300.4808337416 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) = -377.917145943 A.U. after 10 cycles Convg = 0.5665D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.12767 -19.11103 -14.37185 -14.34668 -10.30762 Alpha occ. eigenvalues -- -10.29192 -10.20985 -1.04666 -1.02827 -0.91790 Alpha occ. eigenvalues -- -0.89871 -0.76397 -0.61929 -0.58212 -0.55005 Alpha occ. eigenvalues -- -0.53068 -0.49455 -0.47163 -0.43679 -0.41449 Alpha occ. eigenvalues -- -0.40268 -0.39008 -0.37047 -0.28284 -0.27055 Alpha occ. eigenvalues -- -0.26321 -0.24838 Alpha virt. eigenvalues -- 0.00909 0.03550 0.06330 0.10249 0.11482 Alpha virt. eigenvalues -- 0.14097 0.16251 0.17455 0.22536 0.23569 Alpha virt. eigenvalues -- 0.29983 0.36228 0.37884 0.38717 0.51244 Alpha virt. eigenvalues -- 0.53065 0.56991 0.57953 0.60351 0.64614 Alpha virt. eigenvalues -- 0.65637 0.67465 0.68739 0.69226 0.70917 Alpha virt. eigenvalues -- 0.74672 0.76222 0.77525 0.83000 0.86130 Alpha virt. eigenvalues -- 0.87316 0.88001 0.88548 0.90083 0.93415 Alpha virt. eigenvalues -- 0.98305 0.99332 1.03449 1.06942 1.08702 Alpha virt. eigenvalues -- 1.16189 1.20146 1.25308 1.31646 1.33246 Alpha virt. eigenvalues -- 1.38090 1.39063 1.40148 1.51108 1.56405 Alpha virt. eigenvalues -- 1.65414 1.67511 1.70907 1.76662 1.78186 Alpha virt. eigenvalues -- 1.81274 1.81834 1.83806 1.86276 1.90104 Alpha virt. eigenvalues -- 1.93519 1.95684 2.01292 2.03434 2.11980 Alpha virt. eigenvalues -- 2.17210 2.22171 2.24637 2.25700 2.34074 Alpha virt. eigenvalues -- 2.37552 2.45487 2.46737 2.58941 2.61343 Alpha virt. eigenvalues -- 2.63495 2.64590 2.77858 2.82908 2.95824 Alpha virt. eigenvalues -- 3.00248 3.03099 3.09604 3.77908 3.83607 Alpha virt. eigenvalues -- 4.01849 4.08250 4.20327 4.41588 4.55871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290568 0.630492 0.291425 -0.007946 -0.010667 0.297414 2 O 0.630492 8.041044 -0.097238 0.002972 0.005915 -0.085221 3 N 0.291425 -0.097238 7.150004 0.255817 0.283409 -0.132837 4 H -0.007946 0.002972 0.255817 0.346662 -0.014467 -0.007669 5 H -0.010667 0.005915 0.283409 -0.014467 0.398543 0.008536 6 C 0.297414 -0.085221 -0.132837 -0.007669 0.008536 5.608151 7 H -0.020826 0.000165 0.000844 0.000579 -0.000127 0.347840 8 H -0.027243 0.006258 0.005352 0.000112 -0.000184 0.326129 9 C -0.009616 0.001398 0.006675 -0.002396 0.000007 0.269542 10 O -0.004195 0.000025 -0.022468 0.052516 0.000522 -0.081550 11 N -0.000727 -0.000041 -0.000010 0.001050 0.000006 -0.105536 12 H -0.000055 0.000001 0.000013 -0.000043 -0.000001 0.007687 13 H -0.000085 -0.000019 0.000011 -0.000054 -0.000001 0.003501 7 8 9 10 11 12 1 C -0.020826 -0.027243 -0.009616 -0.004195 -0.000727 -0.000055 2 O 0.000165 0.006258 0.001398 0.000025 -0.000041 0.000001 3 N 0.000844 0.005352 0.006675 -0.022468 -0.000010 0.000013 4 H 0.000579 0.000112 -0.002396 0.052516 0.001050 -0.000043 5 H -0.000127 -0.000184 0.000007 0.000522 0.000006 -0.000001 6 C 0.347840 0.326129 0.269542 -0.081550 -0.105536 0.007687 7 H 0.512860 -0.021654 -0.025474 -0.000592 0.000237 -0.000202 8 H -0.021654 0.555196 -0.019797 0.003168 0.001754 -0.000105 9 C -0.025474 -0.019797 4.327229 0.550863 0.319372 -0.008757 10 O -0.000592 0.003168 0.550863 8.095282 -0.086676 0.005958 11 N 0.000237 0.001754 0.319372 -0.086676 7.014475 0.292309 12 H -0.000202 -0.000105 -0.008757 0.005958 0.292309 0.367358 13 H -0.000085 0.001856 -0.013163 0.003238 0.300436 -0.019533 13 1 C -0.000085 2 O -0.000019 3 N 0.000011 4 H -0.000054 5 H -0.000001 6 C 0.003501 7 H -0.000085 8 H 0.001856 9 C -0.013163 10 O 0.003238 11 N 0.300436 12 H -0.019533 13 H 0.376332 Mulliken atomic charges: 1 1 C 0.571461 2 O -0.505752 3 N -0.740998 4 H 0.372866 5 H 0.328509 6 C -0.455987 7 H 0.206434 8 H 0.169157 9 C 0.604117 10 O -0.516091 11 N -0.736651 12 H 0.355371 13 H 0.347565 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.571461 2 O -0.505752 3 N -0.039623 4 H 0.000000 5 H 0.000000 6 C -0.080396 7 H 0.000000 8 H 0.000000 9 C 0.604117 10 O -0.516091 11 N -0.033716 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.064075 2 O -0.770381 3 N -0.725081 4 H 0.332683 5 H 0.203620 6 C -0.166486 7 H 0.024944 8 H -0.001472 9 C 1.067547 10 O -0.784911 11 N -0.710240 12 H 0.234884 13 H 0.230819 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.064075 2 O -0.770381 3 N -0.188779 4 H 0.000000 5 H 0.000000 6 C -0.143014 7 H 0.000000 8 H 0.000000 9 C 1.067547 10 O -0.784911 11 N -0.244537 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 805.2559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5620 Y= -0.7463 Z= -0.0702 Tot= 3.6400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6042 YY= -39.6639 ZZ= -39.6250 XY= -12.4024 XZ= -2.2831 YZ= -1.6906 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0268 YY= -0.0329 ZZ= 0.0060 XY= -12.4024 XZ= -2.2831 YZ= -1.6906 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.5273 YYY= -1.5892 ZZZ= 0.0546 XYY= 2.3121 XXY= 6.4248 XXZ= -10.3533 XZZ= 0.9076 YZZ= 0.5904 YYZ= -3.1105 XYZ= 6.3861 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -585.6734 YYYY= -219.8675 ZZZZ= -64.4417 XXXY= -57.1080 XXXZ= -27.7566 YYYX= -33.6514 YYYZ= -0.9149 ZZZX= 0.7988 ZZZY= -0.3050 XXYY= -144.4252 XXZZ= -117.7134 YYZZ= -52.7205 XXYZ= -6.1293 YYXZ= 0.9071 ZZXY= 1.2979 N-N= 3.004808337416D+02 E-N=-1.485003146938D+03 KE= 3.744994668657D+02 Exact polarizability: 58.118 -2.494 55.969 -0.271 0.470 30.143 Approx polarizability: 75.182 2.245 95.783 1.147 4.301 43.596 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002423993 0.000071803 0.000904027 2 8 -0.001882846 -0.000412606 -0.000501649 3 7 -0.000942344 0.000022226 0.000181658 4 1 0.000847356 0.000032276 -0.000061670 5 1 0.000283319 -0.000038317 -0.000206091 6 6 -0.001087286 -0.000069647 -0.000066598 7 1 0.000098416 -0.000002519 0.000017542 8 1 0.000042071 0.000026365 0.000028039 9 6 0.002649938 -0.000448402 -0.000906683 10 8 -0.001423966 0.000261598 0.000176201 11 7 -0.001830413 0.000589841 0.000139097 12 1 0.000441539 0.000020900 0.000162363 13 1 0.000380221 -0.000053518 0.000133763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649938 RMS 0.000846042 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4808337416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 300.4808337416 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) = -377.915247501 A.U. after 10 cycles Convg = 0.5047D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13163 -19.10652 -14.37587 -14.34441 -10.31077 Alpha occ. eigenvalues -- -10.28827 -10.20841 -1.05037 -1.02401 -0.92171 Alpha occ. eigenvalues -- -0.89632 -0.76323 -0.62107 -0.58214 -0.55223 Alpha occ. eigenvalues -- -0.52910 -0.49537 -0.47156 -0.43725 -0.41327 Alpha occ. eigenvalues -- -0.40310 -0.38832 -0.36825 -0.28678 -0.27373 Alpha occ. eigenvalues -- -0.26043 -0.24395 Alpha virt. eigenvalues -- 0.00741 0.03764 0.06155 0.10136 0.11321 Alpha virt. eigenvalues -- 0.14201 0.16297 0.17377 0.22565 0.23715 Alpha virt. eigenvalues -- 0.29984 0.36244 0.37703 0.38938 0.51275 Alpha virt. eigenvalues -- 0.52992 0.57122 0.57988 0.60461 0.64309 Alpha virt. eigenvalues -- 0.65327 0.67628 0.68781 0.69412 0.70853 Alpha virt. eigenvalues -- 0.74664 0.76198 0.77697 0.82732 0.86224 Alpha virt. eigenvalues -- 0.86809 0.88092 0.88493 0.90517 0.93684 Alpha virt. eigenvalues -- 0.98262 0.99317 1.03027 1.07397 1.09229 Alpha virt. eigenvalues -- 1.16017 1.19886 1.25211 1.31619 1.33177 Alpha virt. eigenvalues -- 1.37945 1.38983 1.40443 1.51164 1.56430 Alpha virt. eigenvalues -- 1.65127 1.67654 1.70894 1.76650 1.78215 Alpha virt. eigenvalues -- 1.81152 1.82022 1.83961 1.86187 1.90327 Alpha virt. eigenvalues -- 1.93597 1.95716 2.01166 2.03590 2.11784 Alpha virt. eigenvalues -- 2.17343 2.22218 2.24655 2.25563 2.33940 Alpha virt. eigenvalues -- 2.37682 2.45544 2.46791 2.58681 2.61452 Alpha virt. eigenvalues -- 2.63362 2.64892 2.77921 2.82819 2.96156 Alpha virt. eigenvalues -- 3.00010 3.03133 3.09704 3.77592 3.83715 Alpha virt. eigenvalues -- 4.02303 4.07834 4.20463 4.41624 4.55955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.295256 0.631883 0.285048 -0.007764 -0.009795 0.293198 2 O 0.631883 8.025275 -0.096942 0.003035 0.005937 -0.084472 3 N 0.285048 -0.096942 7.160437 0.255900 0.283558 -0.135162 4 H -0.007764 0.003035 0.255900 0.353842 -0.014908 -0.007262 5 H -0.009795 0.005937 0.283558 -0.014908 0.395868 0.008544 6 C 0.293198 -0.084472 -0.135162 -0.007262 0.008544 5.609731 7 H -0.020642 0.000057 0.001051 0.000580 -0.000124 0.347936 8 H -0.026394 0.006257 0.005262 0.000095 -0.000181 0.328453 9 C -0.009000 0.001391 0.006909 -0.002679 0.000001 0.271280 10 O -0.004029 0.000025 -0.022565 0.051877 0.000501 -0.081872 11 N -0.000624 -0.000039 -0.000013 0.001042 0.000006 -0.103904 12 H -0.000058 0.000001 0.000014 -0.000046 -0.000001 0.007838 13 H -0.000096 -0.000019 0.000011 -0.000052 -0.000001 0.003423 7 8 9 10 11 12 1 C -0.020642 -0.026394 -0.009000 -0.004029 -0.000624 -0.000058 2 O 0.000057 0.006257 0.001391 0.000025 -0.000039 0.000001 3 N 0.001051 0.005262 0.006909 -0.022565 -0.000013 0.000014 4 H 0.000580 0.000095 -0.002679 0.051877 0.001042 -0.000046 5 H -0.000124 -0.000181 0.000001 0.000501 0.000006 -0.000001 6 C 0.347936 0.328453 0.271280 -0.081872 -0.103904 0.007838 7 H 0.512720 -0.020961 -0.026362 -0.000606 0.000274 -0.000210 8 H -0.020961 0.543873 -0.020214 0.003156 0.001530 -0.000102 9 C -0.026362 -0.020214 4.329531 0.549695 0.318739 -0.009089 10 O -0.000606 0.003156 0.549695 8.106182 -0.087007 0.006319 11 N 0.000274 0.001530 0.318739 -0.087007 7.015304 0.290606 12 H -0.000210 -0.000102 -0.009089 0.006319 0.290606 0.377389 13 H -0.000098 0.001942 -0.012611 0.003200 0.300983 -0.019698 13 1 C -0.000096 2 O -0.000019 3 N 0.000011 4 H -0.000052 5 H -0.000001 6 C 0.003423 7 H -0.000098 8 H 0.001942 9 C -0.012611 10 O 0.003200 11 N 0.300983 12 H -0.019698 13 H 0.370686 Mulliken atomic charges: 1 1 C 0.573019 2 O -0.492389 3 N -0.743507 4 H 0.366340 5 H 0.330595 6 C -0.457733 7 H 0.206386 8 H 0.177282 9 C 0.602411 10 O -0.524876 11 N -0.736896 12 H 0.347038 13 H 0.352329 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.573019 2 O -0.492389 3 N -0.046572 4 H 0.000000 5 H 0.000000 6 C -0.074065 7 H 0.000000 8 H 0.000000 9 C 0.602411 10 O -0.524876 11 N -0.037529 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.063606 2 O -0.753932 3 N -0.726563 4 H 0.325000 5 H 0.205405 6 C -0.170351 7 H 0.025821 8 H 0.004865 9 C 1.069401 10 O -0.794688 11 N -0.709452 12 H 0.225760 13 H 0.235129 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.063606 2 O -0.753932 3 N -0.196158 4 H 0.000000 5 H 0.000000 6 C -0.139666 7 H 0.000000 8 H 0.000000 9 C 1.069401 10 O -0.794688 11 N -0.248563 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 805.2275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2940 Y= -1.0030 Z= -0.0711 Tot= 3.4440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5978 YY= -39.6328 ZZ= -39.6242 XY= -12.3254 XZ= -2.2100 YZ= -1.6981 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0205 YY= -0.0145 ZZ= -0.0060 XY= -12.3254 XZ= -2.2100 YZ= -1.6981 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.2869 YYY= -2.5450 ZZZ= 0.0697 XYY= 2.0425 XXY= 5.7268 XXZ= -10.3141 XZZ= 0.7346 YZZ= 0.4642 YYZ= -3.1152 XYZ= 6.3726 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -586.6246 YYYY= -219.6941 ZZZZ= -64.4291 XXXY= -56.4096 XXXZ= -26.8014 YYYX= -33.6274 YYYZ= -0.9643 ZZZX= 0.8884 ZZZY= -0.3343 XXYY= -144.0253 XXZZ= -117.8027 YYZZ= -52.6728 XXYZ= -6.0492 YYXZ= 0.9595 ZZXY= 1.3671 N-N= 3.004808337416D+02 E-N=-1.485004370344D+03 KE= 3.745007301661D+02 Exact polarizability: 58.386 -2.376 55.804 -0.310 0.470 30.165 Approx polarizability: 75.699 2.566 95.371 1.164 4.323 43.648 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241674 -0.002978034 -0.000052641 2 8 0.000693802 0.001639953 0.000207014 3 7 -0.000453021 0.002133124 0.000262246 4 1 0.000122906 -0.000438639 -0.000194709 5 1 0.000044293 -0.000339272 -0.000141135 6 6 -0.000113625 -0.000102831 -0.000243152 7 1 0.000004043 -0.000074468 0.000042740 8 1 -0.000008503 0.000136871 0.000082805 9 6 0.000650939 -0.002505165 -0.000167497 10 8 0.000184626 0.002134022 -0.000072839 11 7 -0.000986977 0.000980381 0.000226299 12 1 0.000021114 -0.000257289 0.000019018 13 1 0.000082076 -0.000328653 0.000031850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002978034 RMS 0.000890925 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4808337416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 300.4808337416 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) = -377.914155260 A.U. after 10 cycles Convg = 0.5106D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13051 -19.10764 -14.37822 -14.34138 -10.31092 Alpha occ. eigenvalues -- -10.28893 -10.21140 -1.04942 -1.02507 -0.92370 Alpha occ. eigenvalues -- -0.89392 -0.76528 -0.62244 -0.58216 -0.55390 Alpha occ. eigenvalues -- -0.52632 -0.49661 -0.47221 -0.43736 -0.41435 Alpha occ. eigenvalues -- -0.40382 -0.38951 -0.36915 -0.28727 -0.27224 Alpha occ. eigenvalues -- -0.25931 -0.24553 Alpha virt. eigenvalues -- 0.00701 0.03707 0.05469 0.10162 0.11572 Alpha virt. eigenvalues -- 0.14052 0.15824 0.17744 0.22335 0.23631 Alpha virt. eigenvalues -- 0.29950 0.36245 0.37477 0.38966 0.51153 Alpha virt. eigenvalues -- 0.52892 0.56860 0.57979 0.60379 0.64046 Alpha virt. eigenvalues -- 0.65463 0.67680 0.68526 0.69494 0.70803 Alpha virt. eigenvalues -- 0.74696 0.76114 0.77798 0.82909 0.86095 Alpha virt. eigenvalues -- 0.86636 0.87912 0.88575 0.90170 0.93238 Alpha virt. eigenvalues -- 0.98539 0.99432 1.03319 1.07191 1.08945 Alpha virt. eigenvalues -- 1.16074 1.20146 1.25334 1.31716 1.33107 Alpha virt. eigenvalues -- 1.37930 1.38897 1.40479 1.51073 1.56384 Alpha virt. eigenvalues -- 1.64917 1.67711 1.70869 1.76649 1.78210 Alpha virt. eigenvalues -- 1.81184 1.81916 1.83908 1.86222 1.90254 Alpha virt. eigenvalues -- 1.93476 1.95603 2.01171 2.03520 2.11637 Alpha virt. eigenvalues -- 2.17414 2.22167 2.24545 2.25539 2.33864 Alpha virt. eigenvalues -- 2.37772 2.45437 2.46677 2.58570 2.61519 Alpha virt. eigenvalues -- 2.63453 2.64800 2.77885 2.82818 2.95992 Alpha virt. eigenvalues -- 3.00153 3.03093 3.09639 3.77399 3.83990 Alpha virt. eigenvalues -- 4.02120 4.08013 4.20303 4.41601 4.55782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287634 0.630040 0.297893 -0.008189 -0.010955 0.291446 2 O 0.630040 8.040711 -0.097108 0.002979 0.005433 -0.085287 3 N 0.297893 -0.097108 7.134581 0.258711 0.286714 -0.133874 4 H -0.008189 0.002979 0.258711 0.343778 -0.014343 -0.007348 5 H -0.010955 0.005433 0.286714 -0.014343 0.386451 0.008345 6 C 0.291446 -0.085287 -0.133874 -0.007348 0.008345 5.619357 7 H -0.019761 0.000116 0.000830 0.000560 -0.000117 0.347531 8 H -0.026887 0.006707 0.005428 0.000097 -0.000182 0.322620 9 C -0.009095 0.001377 0.006863 -0.002273 0.000011 0.269344 10 O -0.004150 0.000025 -0.021870 0.050010 0.000488 -0.081204 11 N -0.000683 -0.000040 -0.000006 0.001022 0.000006 -0.106877 12 H -0.000055 0.000001 0.000014 -0.000042 -0.000001 0.007834 13 H -0.000088 -0.000019 0.000012 -0.000053 -0.000001 0.003887 7 8 9 10 11 12 1 C -0.019761 -0.026887 -0.009095 -0.004150 -0.000683 -0.000055 2 O 0.000116 0.006707 0.001377 0.000025 -0.000040 0.000001 3 N 0.000830 0.005428 0.006863 -0.021870 -0.000006 0.000014 4 H 0.000560 0.000097 -0.002273 0.050010 0.001022 -0.000042 5 H -0.000117 -0.000182 0.000011 0.000488 0.000006 -0.000001 6 C 0.347531 0.322620 0.269344 -0.081204 -0.106877 0.007834 7 H 0.511820 -0.022403 -0.025245 -0.000733 0.000370 -0.000207 8 H -0.022403 0.567835 -0.020267 0.003240 0.001628 -0.000103 9 C -0.025245 -0.020267 4.333742 0.552540 0.309503 -0.007686 10 O -0.000733 0.003240 0.552540 8.088290 -0.086912 0.006347 11 N 0.000370 0.001628 0.309503 -0.086912 7.033381 0.290128 12 H -0.000207 -0.000103 -0.007686 0.006347 0.290128 0.373457 13 H -0.000098 0.001900 -0.012768 0.003309 0.298711 -0.020169 13 1 C -0.000088 2 O -0.000019 3 N 0.000012 4 H -0.000053 5 H -0.000001 6 C 0.003887 7 H -0.000098 8 H 0.001900 9 C -0.012768 10 O 0.003309 11 N 0.298711 12 H -0.020169 13 H 0.385122 Mulliken atomic charges: 1 1 C 0.572850 2 O -0.504934 3 N -0.738187 4 H 0.375092 5 H 0.338151 6 C -0.455774 7 H 0.207337 8 H 0.160385 9 C 0.603953 10 O -0.509380 11 N -0.740231 12 H 0.350484 13 H 0.340254 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.572850 2 O -0.504934 3 N -0.024943 4 H 0.000000 5 H 0.000000 6 C -0.088053 7 H 0.000000 8 H 0.000000 9 C 0.603953 10 O -0.509380 11 N -0.049492 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.067217 2 O -0.770516 3 N -0.724099 4 H 0.331186 5 H 0.215709 6 C -0.168404 7 H 0.025217 8 H -0.007544 9 C 1.065425 10 O -0.774476 11 N -0.710011 12 H 0.227818 13 H 0.222478 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.067217 2 O -0.770516 3 N -0.177204 4 H 0.000000 5 H 0.000000 6 C -0.150732 7 H 0.000000 8 H 0.000000 9 C 1.065425 10 O -0.774476 11 N -0.259715 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 805.3499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2714 Y= -0.4656 Z= -0.0665 Tot= 3.3050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7379 YY= -39.6470 ZZ= -39.6345 XY= -12.3458 XZ= -2.1979 YZ= -1.7113 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0648 YY= 0.0261 ZZ= 0.0387 XY= -12.3458 XZ= -2.1979 YZ= -1.7113 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.0633 YYY= -0.4845 ZZZ= 0.0699 XYY= 1.7436 XXY= 7.4249 XXZ= -10.2661 XZZ= 0.6893 YZZ= 0.7580 YYZ= -3.1493 XYZ= 6.4009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -587.8522 YYYY= -219.9096 ZZZZ= -64.4647 XXXY= -56.6877 XXXZ= -26.7588 YYYX= -33.5586 YYYZ= -0.9710 ZZZX= 0.9285 ZZZY= -0.3317 XXYY= -144.3853 XXZZ= -117.8497 YYZZ= -52.7255 XXYZ= -6.4222 YYXZ= 1.0946 ZZXY= 1.3237 N-N= 3.004808337416D+02 E-N=-1.484980908504D+03 KE= 3.745000667667D+02 Exact polarizability: 58.098 -2.324 56.084 -0.337 0.497 30.129 Approx polarizability: 75.178 2.599 96.236 1.128 4.331 43.575 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405267 0.002907196 0.000127034 2 8 -0.000785091 -0.001667935 -0.000248336 3 7 0.000474749 -0.002099178 -0.000185565 4 1 -0.000132755 0.000489756 0.000157560 5 1 -0.000073446 0.000377990 0.000097202 6 6 -0.000209104 -0.000026772 0.000236793 7 1 0.000016735 0.000119904 -0.000022737 8 1 0.000062995 -0.000165173 -0.000075246 9 6 -0.000442109 0.002855031 0.000171954 10 8 -0.000185046 -0.002320462 0.000068734 11 7 0.000950961 -0.001070319 -0.000316880 12 1 0.000002606 0.000274125 -0.000003528 13 1 -0.000085761 0.000325837 -0.000006984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002907196 RMS 0.000926670 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4808337416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 300.4808337416 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) = -377.914706525 A.U. after 10 cycles Convg = 0.3030D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13102 -19.10691 -14.37646 -14.34260 -10.31091 Alpha occ. eigenvalues -- -10.28861 -10.21126 -1.04984 -1.02434 -0.92222 Alpha occ. eigenvalues -- -0.89486 -0.76512 -0.62147 -0.58192 -0.55277 Alpha occ. eigenvalues -- -0.52761 -0.49630 -0.47253 -0.43741 -0.41385 Alpha occ. eigenvalues -- -0.40375 -0.38884 -0.36921 -0.28667 -0.27301 Alpha occ. eigenvalues -- -0.25970 -0.24458 Alpha virt. eigenvalues -- 0.00681 0.03728 0.05894 0.10319 0.11510 Alpha virt. eigenvalues -- 0.13818 0.16066 0.17496 0.22393 0.23609 Alpha virt. eigenvalues -- 0.29973 0.36257 0.37586 0.38940 0.51256 Alpha virt. eigenvalues -- 0.52862 0.56859 0.57993 0.60405 0.64182 Alpha virt. eigenvalues -- 0.65392 0.67730 0.68662 0.69461 0.70765 Alpha virt. eigenvalues -- 0.74672 0.76125 0.77721 0.82789 0.86190 Alpha virt. eigenvalues -- 0.86835 0.87878 0.88554 0.90340 0.93388 Alpha virt. eigenvalues -- 0.98415 0.99361 1.03165 1.07337 1.09123 Alpha virt. eigenvalues -- 1.16046 1.20007 1.25292 1.31690 1.33141 Alpha virt. eigenvalues -- 1.37923 1.38927 1.40462 1.51123 1.56371 Alpha virt. eigenvalues -- 1.65073 1.67687 1.70868 1.76636 1.78203 Alpha virt. eigenvalues -- 1.81164 1.81979 1.83935 1.86191 1.90304 Alpha virt. eigenvalues -- 1.93498 1.95631 2.01170 2.03552 2.11740 Alpha virt. eigenvalues -- 2.17365 2.22177 2.24569 2.25563 2.33899 Alpha virt. eigenvalues -- 2.37728 2.45462 2.46688 2.58647 2.61484 Alpha virt. eigenvalues -- 2.63407 2.64859 2.77902 2.82815 2.96099 Alpha virt. eigenvalues -- 3.00086 3.03117 3.09671 3.77554 3.83879 Alpha virt. eigenvalues -- 4.02227 4.07917 4.20335 4.41611 4.55797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290098 0.631514 0.291995 -0.008174 -0.010410 0.291110 2 O 0.631514 8.030093 -0.096895 0.003002 0.005599 -0.084799 3 N 0.291995 -0.096895 7.149257 0.257396 0.285890 -0.135390 4 H -0.008174 0.003002 0.257396 0.348855 -0.014475 -0.007166 5 H -0.010410 0.005599 0.285890 -0.014475 0.387489 0.008397 6 C 0.291110 -0.084799 -0.135390 -0.007166 0.008397 5.619978 7 H -0.020596 0.000116 0.001039 0.000577 -0.000124 0.345830 8 H -0.026238 0.006564 0.005320 0.000097 -0.000179 0.325475 9 C -0.009530 0.001366 0.007033 -0.002545 0.000006 0.269733 10 O -0.003994 0.000025 -0.022250 0.050952 0.000491 -0.081786 11 N -0.000678 -0.000040 -0.000014 0.001031 0.000006 -0.105700 12 H -0.000056 0.000001 0.000014 -0.000043 -0.000001 0.007790 13 H -0.000082 -0.000019 0.000011 -0.000052 -0.000001 0.003646 7 8 9 10 11 12 1 C -0.020596 -0.026238 -0.009530 -0.003994 -0.000678 -0.000056 2 O 0.000116 0.006564 0.001366 0.000025 -0.000040 0.000001 3 N 0.001039 0.005320 0.007033 -0.022250 -0.000014 0.000014 4 H 0.000577 0.000097 -0.002545 0.050952 0.001031 -0.000043 5 H -0.000124 -0.000179 0.000006 0.000491 0.000006 -0.000001 6 C 0.345830 0.325475 0.269733 -0.081786 -0.105700 0.007790 7 H 0.524726 -0.022337 -0.026138 -0.000634 0.000355 -0.000213 8 H -0.022337 0.554513 -0.019750 0.003175 0.001656 -0.000100 9 C -0.026138 -0.019750 4.329672 0.551675 0.315485 -0.008483 10 O -0.000634 0.003175 0.551675 8.096910 -0.086899 0.006206 11 N 0.000355 0.001656 0.315485 -0.086899 7.022373 0.291013 12 H -0.000213 -0.000100 -0.008483 0.006206 0.291013 0.372335 13 H -0.000102 0.001903 -0.012911 0.003249 0.300100 -0.019757 13 1 C -0.000082 2 O -0.000019 3 N 0.000011 4 H -0.000052 5 H -0.000001 6 C 0.003646 7 H -0.000102 8 H 0.001903 9 C -0.012911 10 O 0.003249 11 N 0.300100 12 H -0.019757 13 H 0.377141 Mulliken atomic charges: 1 1 C 0.575042 2 O -0.496526 3 N -0.743407 4 H 0.370547 5 H 0.337312 6 C -0.457116 7 H 0.197498 8 H 0.169904 9 C 0.604386 10 O -0.517120 11 N -0.738688 12 H 0.351294 13 H 0.346874 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.575042 2 O -0.496526 3 N -0.035549 4 H 0.000000 5 H 0.000000 6 C -0.089714 7 H 0.000000 8 H 0.000000 9 C 0.604386 10 O -0.517120 11 N -0.040520 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.065050 2 O -0.759321 3 N -0.728071 4 H 0.327997 5 H 0.213710 6 C -0.166627 7 H 0.017658 8 H -0.001351 9 C 1.066906 10 O -0.784602 11 N -0.710643 12 H 0.229772 13 H 0.229521 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.065050 2 O -0.759321 3 N -0.186364 4 H 0.000000 5 H 0.000000 6 C -0.150320 7 H 0.000000 8 H 0.000000 9 C 1.066906 10 O -0.784602 11 N -0.251349 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 805.2256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2841 Y= -0.7370 Z= -0.2138 Tot= 3.3726 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5281 YY= -39.6205 ZZ= -39.7037 XY= -12.3503 XZ= -2.2051 YZ= -1.6811 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0893 YY= -0.0030 ZZ= -0.0862 XY= -12.3503 XZ= -2.2051 YZ= -1.6811 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.2695 YYY= -1.5220 ZZZ= -0.2847 XYY= 1.8646 XXY= 6.5423 XXZ= -10.6702 XZZ= 0.7223 YZZ= 0.6492 YYZ= -3.2864 XYZ= 6.4054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -585.6782 YYYY= -219.6986 ZZZZ= -64.9362 XXXY= -56.7213 XXXZ= -26.8915 YYYX= -33.6730 YYYZ= -0.9629 ZZZX= 0.9002 ZZZY= -0.2104 XXYY= -143.9749 XXZZ= -117.6526 YYZZ= -52.7272 XXYZ= -6.1845 YYXZ= 1.0651 ZZXY= 1.3202 N-N= 3.004808337416D+02 E-N=-1.484991305157D+03 KE= 3.744998070174D+02 Exact polarizability: 58.188 -2.335 55.927 -0.319 0.502 30.210 Approx polarizability: 75.426 2.597 95.818 1.167 4.375 43.687 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499596 -0.000158274 -0.000707671 2 8 0.000271878 0.000115933 0.000813605 3 7 -0.000154492 0.000124555 0.001082217 4 1 0.000038184 -0.000032730 -0.000570012 5 1 0.000121684 -0.000009247 -0.000552693 6 6 -0.000121896 -0.000228597 0.000047997 7 1 0.000005580 0.000097614 0.000066926 8 1 0.000012074 0.000005264 -0.000123653 9 6 0.000754638 0.000007256 -0.000821783 10 8 -0.000122909 -0.000059624 0.000798500 11 7 -0.000108989 0.000132704 0.001141745 12 1 -0.000092332 0.000000138 -0.000598790 13 1 -0.000103826 0.000005008 -0.000576386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141745 RMS 0.000436371 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 300.4808337416 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 300.4808337416 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) = -377.914604124 A.U. after 10 cycles Convg = 0.3019D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 48.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13109 -19.10725 -14.37761 -14.34317 -10.31078 Alpha occ. eigenvalues -- -10.28860 -10.20855 -1.04994 -1.02474 -0.92318 Alpha occ. eigenvalues -- -0.89536 -0.76340 -0.62200 -0.58232 -0.55342 Alpha occ. eigenvalues -- -0.52779 -0.49566 -0.47123 -0.43716 -0.41381 Alpha occ. eigenvalues -- -0.40320 -0.38901 -0.36816 -0.28737 -0.27295 Alpha occ. eigenvalues -- -0.26003 -0.24493 Alpha virt. eigenvalues -- 0.00759 0.03741 0.05748 0.10063 0.11284 Alpha virt. eigenvalues -- 0.14447 0.16116 0.17565 0.22507 0.23731 Alpha virt. eigenvalues -- 0.29960 0.36231 0.37593 0.38963 0.51171 Alpha virt. eigenvalues -- 0.53025 0.57124 0.57973 0.60436 0.64177 Alpha virt. eigenvalues -- 0.65400 0.67584 0.68638 0.69460 0.70871 Alpha virt. eigenvalues -- 0.74701 0.76183 0.77770 0.82867 0.86116 Alpha virt. eigenvalues -- 0.86612 0.88255 0.88393 0.90337 0.93534 Alpha virt. eigenvalues -- 0.98411 0.99360 1.03183 1.07248 1.09050 Alpha virt. eigenvalues -- 1.16049 1.20024 1.25253 1.31644 1.33143 Alpha virt. eigenvalues -- 1.37950 1.38954 1.40460 1.51114 1.56443 Alpha virt. eigenvalues -- 1.64972 1.67679 1.70895 1.76665 1.78223 Alpha virt. eigenvalues -- 1.81181 1.81953 1.83933 1.86217 1.90276 Alpha virt. eigenvalues -- 1.93575 1.95688 2.01167 2.03559 2.11682 Alpha virt. eigenvalues -- 2.17395 2.22211 2.24633 2.25535 2.33907 Alpha virt. eigenvalues -- 2.37726 2.45520 2.46779 2.58606 2.61487 Alpha virt. eigenvalues -- 2.63407 2.64832 2.77904 2.82822 2.96054 Alpha virt. eigenvalues -- 3.00073 3.03109 3.09672 3.77441 3.83824 Alpha virt. eigenvalues -- 4.02195 4.07930 4.20430 4.41614 4.55940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.292714 0.630380 0.291081 -0.007796 -0.010363 0.293510 2 O 0.630380 8.035910 -0.097145 0.003012 0.005763 -0.084946 3 N 0.291081 -0.097145 7.145529 0.257314 0.284453 -0.133660 4 H -0.007796 0.003012 0.257314 0.348648 -0.014780 -0.007451 5 H -0.010363 0.005763 0.284453 -0.014780 0.394778 0.008490 6 C 0.293510 -0.084946 -0.133660 -0.007451 0.008490 5.609163 7 H -0.019807 0.000058 0.000847 0.000563 -0.000118 0.349406 8 H -0.027047 0.006395 0.005370 0.000095 -0.000184 0.325831 9 C -0.008556 0.001402 0.006736 -0.002397 0.000006 0.270874 10 O -0.004186 0.000025 -0.022181 0.050924 0.000498 -0.081300 11 N -0.000629 -0.000040 -0.000006 0.001034 0.000006 -0.105058 12 H -0.000057 0.000001 0.000014 -0.000045 -0.000001 0.007881 13 H -0.000102 -0.000019 0.000011 -0.000053 -0.000001 0.003653 7 8 9 10 11 12 1 C -0.019807 -0.027047 -0.008556 -0.004186 -0.000629 -0.000057 2 O 0.000058 0.006395 0.001402 0.000025 -0.000040 0.000001 3 N 0.000847 0.005370 0.006736 -0.022181 -0.000006 0.000014 4 H 0.000563 0.000095 -0.002397 0.050924 0.001034 -0.000045 5 H -0.000118 -0.000184 0.000006 0.000498 0.000006 -0.000001 6 C 0.349406 0.325831 0.270874 -0.081300 -0.105058 0.007881 7 H 0.500119 -0.021026 -0.025462 -0.000703 0.000290 -0.000205 8 H -0.021026 0.556895 -0.020747 0.003220 0.001500 -0.000104 9 C -0.025462 -0.020747 4.333608 0.550582 0.312720 -0.008280 10 O -0.000703 0.003220 0.550582 8.097574 -0.087016 0.006462 11 N 0.000290 0.001500 0.312720 -0.087016 7.026280 0.289696 12 H -0.000205 -0.000104 -0.008280 0.006462 0.289696 0.378534 13 H -0.000094 0.001944 -0.012479 0.003260 0.299727 -0.020110 13 1 C -0.000102 2 O -0.000019 3 N 0.000011 4 H -0.000053 5 H -0.000001 6 C 0.003653 7 H -0.000094 8 H 0.001944 9 C -0.012479 10 O 0.003260 11 N 0.299727 12 H -0.020110 13 H 0.378479 Mulliken atomic charges: 1 1 C 0.570857 2 O -0.500796 3 N -0.738364 4 H 0.370932 5 H 0.331453 6 C -0.456393 7 H 0.216131 8 H 0.167855 9 C 0.601993 10 O -0.517161 11 N -0.738504 12 H 0.346215 13 H 0.345783 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.570857 2 O -0.500796 3 N -0.035979 4 H 0.000000 5 H 0.000000 6 C -0.072407 7 H 0.000000 8 H 0.000000 9 C 0.601993 10 O -0.517161 11 N -0.046507 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.065930 2 O -0.765152 3 N -0.722774 4 H 0.328238 5 H 0.207446 6 C -0.172140 7 H 0.033297 8 H -0.001262 9 C 1.067993 10 O -0.784606 11 N -0.708956 12 H 0.223791 13 H 0.228195 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.065930 2 O -0.765152 3 N -0.187091 4 H 0.000000 5 H 0.000000 6 C -0.140104 7 H 0.000000 8 H 0.000000 9 C 1.067993 10 O -0.784606 11 N -0.256970 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 805.3510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2810 Y= -0.7324 Z= 0.0758 Tot= 3.3626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8079 YY= -39.6569 ZZ= -39.5561 XY= -12.3216 XZ= -2.2025 YZ= -1.7282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1342 YY= 0.0167 ZZ= 0.1175 XY= -12.3216 XZ= -2.2025 YZ= -1.7282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.0780 YYY= -1.5114 ZZZ= 0.4213 XYY= 1.9228 XXY= 6.6075 XXZ= -9.9102 XZZ= 0.7014 YZZ= 0.5730 YYZ= -2.9785 XYZ= 6.3685 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -588.7995 YYYY= -219.8833 ZZZZ= -63.9660 XXXY= -56.3812 XXXZ= -26.6664 YYYX= -33.5199 YYYZ= -0.9728 ZZZX= 0.9173 ZZZY= -0.4545 XXYY= -144.4290 XXZZ= -118.0006 YYZZ= -52.6702 XXYZ= -6.2870 YYXZ= 0.9889 ZZXY= 1.3701 N-N= 3.004808337416D+02 E-N=-1.484994019881D+03 KE= 3.745009565646D+02 Exact polarizability: 58.294 -2.362 55.954 -0.328 0.465 30.086 Approx polarizability: 75.449 2.572 95.771 1.124 4.280 43.538 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000654570 0.000091662 0.000783976 2 8 -0.000353355 -0.000121940 -0.000859063 3 7 0.000177011 -0.000099434 -0.001005639 4 1 -0.000054490 0.000070792 0.000532824 5 1 -0.000143260 0.000038403 0.000507879 6 6 -0.000199708 0.000077523 -0.000080558 7 1 0.000014228 -0.000047118 -0.000017273 8 1 0.000043075 -0.000009775 0.000134057 9 6 -0.000538207 0.000362721 0.000830086 10 8 0.000116189 -0.000161120 -0.000801851 11 7 0.000068304 -0.000236993 -0.001237253 12 1 0.000115369 0.000016525 0.000610642 13 1 0.000100275 0.000018754 0.000602174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237253 RMS 0.000446421 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 3.0865363902D-04 Isotropic polarizability= 48.11 Bohr**3. 1 2 3 1 0.582473D+02 2 -0.234935D+01 0.559417D+02 3 -0.323591D+00 0.483644D+00 0.301470D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.5310815919D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 31 D= 1.2441694856D-03 Max difference in off-diagonal hyperpolarizabilities= 3.2626509752D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.767079D+02 K= 2 block: 1 2 1 0.762044D+02 2 -0.137676D+02 -0.741095D+02 K= 3 block: 1 2 3 1 -0.280782D+02 2 0.716335D+01 -0.698142D+01 3 0.259495D+01 0.964199D+01 0.328148D+02 Full mass-weighted force constant matrix: Low frequencies --- -12.2547 -8.5292 -0.0012 0.0004 0.0006 1.2995 Low frequencies --- 58.1741 71.3987 216.1409 Diagonal vibrational polarizability: 97.0639830 17.3573175 174.0368142 Diagonal vibrational hyperpolarizability: 584.6729731 12.1152258 -345.6973956 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 -- 58.1713 71.3911 216.1396 Red. masses -- 3.8668 6.3409 1.2816 Frc consts -- 0.0077 0.0190 0.0353 IR Inten -- 9.5224 4.1861 235.0514 Raman Activ -- 1.5138 0.9048 0.5809 Depolar (P) -- 0.7497 0.7444 0.7346 Depolar (U) -- 0.8569 0.8535 0.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 -0.04 -0.02 -0.04 -0.01 0.00 0.00 2 8 -0.10 0.07 0.02 -0.21 0.02 0.31 -0.01 -0.01 0.01 3 7 -0.01 0.02 0.16 0.12 -0.03 -0.31 -0.03 0.00 -0.01 4 1 0.03 -0.02 0.06 0.13 -0.05 -0.29 -0.05 0.02 0.02 5 1 -0.06 0.08 0.28 0.01 0.02 -0.08 -0.05 0.00 0.03 6 6 0.01 -0.10 -0.19 0.01 -0.11 -0.20 0.00 0.01 -0.02 7 1 0.05 -0.34 -0.15 -0.02 -0.39 -0.16 0.02 0.03 -0.02 8 1 0.00 -0.07 -0.42 0.02 -0.07 -0.45 0.00 0.01 0.01 9 6 0.02 -0.02 -0.07 0.03 0.01 0.02 0.00 0.00 -0.02 10 8 -0.07 -0.02 -0.19 0.02 0.02 0.25 0.02 0.00 0.00 11 7 0.17 0.04 0.23 0.07 0.10 -0.05 0.06 -0.01 0.12 12 1 0.21 0.08 0.37 0.11 0.19 0.15 -0.18 0.00 -0.43 13 1 0.28 0.03 0.33 0.13 0.10 -0.16 -0.33 0.03 -0.81 4 5 6 A A A Frequencies -- 246.1341 372.7618 401.2555 Red. masses -- 4.4575 4.2120 2.9912 Frc consts -- 0.1591 0.3448 0.2838 IR Inten -- 12.9382 4.2268 3.0403 Raman Activ -- 0.9992 0.8706 3.5759 Depolar (P) -- 0.7102 0.6790 0.3408 Depolar (U) -- 0.8305 0.8088 0.5084 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.04 0.03 0.14 0.03 0.11 0.09 0.03 2 8 0.01 0.10 -0.05 0.11 0.06 0.04 0.22 -0.04 0.07 3 7 0.29 0.00 -0.04 -0.23 0.13 -0.07 0.00 0.08 -0.03 4 1 0.38 -0.13 0.01 -0.34 0.28 -0.20 -0.06 0.16 -0.05 5 1 0.38 0.08 -0.14 -0.24 -0.18 -0.28 -0.07 -0.02 0.00 6 6 0.00 -0.13 0.15 0.01 -0.01 0.04 0.03 -0.04 -0.12 7 1 0.00 -0.11 0.14 0.09 0.06 0.03 0.07 -0.50 -0.04 8 1 0.00 -0.13 0.14 -0.22 -0.03 0.09 -0.04 0.02 -0.56 9 6 -0.10 -0.06 0.04 0.05 -0.18 0.00 -0.06 0.04 0.01 10 8 -0.29 -0.05 -0.07 -0.13 -0.17 0.06 -0.10 0.04 0.01 11 7 0.01 0.11 0.00 0.19 0.02 -0.08 -0.15 -0.09 0.05 12 1 -0.24 0.27 -0.37 0.08 0.25 -0.05 -0.06 -0.29 0.01 13 1 0.06 0.11 -0.26 0.45 0.00 -0.10 -0.37 -0.07 0.06 7 8 9 A A A Frequencies -- 487.8852 512.3090 564.5264 Red. masses -- 1.4052 1.5720 2.7347 Frc consts -- 0.1971 0.2431 0.5135 IR Inten -- 108.2763 74.1328 25.8145 Raman Activ -- 4.3489 2.1361 1.6137 Depolar (P) -- 0.6614 0.7180 0.6656 Depolar (U) -- 0.7962 0.8359 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.09 -0.02 0.00 0.01 0.09 -0.06 0.07 2 8 0.02 -0.02 0.03 0.03 -0.06 0.02 -0.08 0.17 -0.05 3 7 0.06 -0.01 -0.03 0.03 0.04 0.07 -0.05 -0.11 -0.04 4 1 -0.05 0.10 0.28 0.21 -0.17 -0.14 -0.23 0.14 -0.06 5 1 -0.29 0.19 0.73 0.34 0.06 -0.46 -0.16 -0.44 -0.09 6 6 0.00 0.06 -0.03 -0.03 0.06 -0.06 0.15 -0.03 0.03 7 1 -0.06 0.36 -0.08 0.12 0.31 -0.10 0.30 0.11 0.01 8 1 -0.02 0.02 0.26 -0.06 0.02 0.19 0.21 -0.05 0.17 9 6 -0.01 -0.03 -0.04 -0.05 -0.02 -0.13 0.05 0.06 -0.09 10 8 -0.08 -0.02 0.03 -0.04 -0.01 0.06 -0.10 0.07 0.05 11 7 0.01 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.08 0.01 12 1 0.07 -0.05 0.12 0.22 0.00 0.51 0.26 -0.36 0.28 13 1 -0.01 -0.03 0.01 -0.08 0.00 -0.25 -0.32 -0.06 -0.06 10 11 12 A A A Frequencies -- 574.6391 636.8758 701.3341 Red. masses -- 1.8368 1.5459 2.1982 Frc consts -- 0.3574 0.3694 0.6370 IR Inten -- 129.3283 9.8147 14.8103 Raman Activ -- 2.6036 0.9314 1.5568 Depolar (P) -- 0.5743 0.3879 0.2003 Depolar (U) -- 0.7296 0.5590 0.3337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.16 0.10 -0.02 -0.07 -0.03 0.01 -0.09 2 8 0.04 0.00 -0.05 0.02 0.04 0.02 -0.04 -0.04 0.02 3 7 0.02 -0.02 -0.11 -0.01 -0.01 0.04 -0.02 0.03 0.01 4 1 -0.14 0.13 0.50 0.01 0.04 -0.61 0.00 -0.04 0.36 5 1 -0.10 0.08 0.19 -0.21 -0.24 0.22 0.16 0.22 -0.16 6 6 -0.04 -0.03 0.06 -0.02 -0.04 0.02 0.03 0.01 0.04 7 1 0.22 -0.23 0.10 -0.17 0.02 0.00 -0.21 -0.18 0.06 8 1 -0.09 0.00 -0.13 0.04 -0.05 0.07 0.05 0.03 -0.08 9 6 -0.06 -0.01 -0.06 -0.05 -0.02 0.06 0.14 0.02 0.20 10 8 0.07 -0.02 -0.04 0.06 -0.03 -0.05 -0.08 0.03 -0.08 11 7 -0.01 0.04 0.00 -0.07 0.05 -0.01 0.03 -0.05 -0.08 12 1 0.15 0.19 0.54 0.03 0.24 0.45 0.32 -0.16 0.45 13 1 0.04 0.05 -0.32 -0.02 0.06 -0.36 -0.22 -0.02 -0.44 13 14 15 A A A Frequencies -- 725.1221 890.5453 903.2050 Red. masses -- 1.6149 3.9231 2.8704 Frc consts -- 0.5003 1.8331 1.3796 IR Inten -- 3.4048 4.4857 5.6381 Raman Activ -- 4.0655 7.4015 2.7862 Depolar (P) -- 0.2908 0.1174 0.5360 Depolar (U) -- 0.4505 0.2101 0.6979 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 -0.10 -0.01 -0.01 0.13 -0.07 0.00 -0.08 2 8 0.00 0.06 0.07 0.00 0.06 -0.03 -0.06 -0.05 -0.02 3 7 -0.03 -0.05 0.01 0.04 -0.17 0.00 -0.06 0.12 -0.02 4 1 -0.24 0.16 0.73 0.06 -0.19 -0.04 0.06 -0.04 0.01 5 1 0.19 -0.12 -0.42 0.03 -0.24 -0.02 0.03 0.38 0.02 6 6 0.00 -0.02 -0.05 0.06 0.35 -0.17 0.31 -0.02 0.04 7 1 -0.14 0.13 -0.07 0.10 0.01 -0.11 0.50 -0.02 0.04 8 1 0.02 -0.04 0.10 0.16 0.40 -0.41 0.57 -0.01 0.03 9 6 -0.06 -0.01 0.00 0.00 -0.07 0.16 -0.06 -0.05 0.00 10 8 0.04 -0.03 -0.02 -0.05 -0.11 -0.01 0.01 -0.06 0.01 11 7 -0.05 0.04 0.03 -0.05 -0.03 0.00 -0.12 0.03 0.05 12 1 -0.13 0.16 -0.01 -0.23 0.34 0.04 -0.21 0.24 0.08 13 1 0.08 0.03 0.04 0.29 -0.05 -0.15 0.07 0.02 -0.01 16 17 18 A A A Frequencies -- 967.1026 1095.3775 1157.5803 Red. masses -- 2.6348 1.7577 1.8082 Frc consts -- 1.4519 1.2426 1.4276 IR Inten -- 10.1254 2.5060 4.5514 Raman Activ -- 0.5742 6.9251 2.6798 Depolar (P) -- 0.6211 0.2703 0.7191 Depolar (U) -- 0.7663 0.4255 0.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.18 0.00 -0.03 0.03 0.01 -0.06 0.02 2 8 -0.03 0.01 0.03 -0.01 -0.03 -0.01 -0.07 -0.09 -0.03 3 7 -0.01 -0.05 0.04 0.03 0.07 0.00 0.10 0.12 0.03 4 1 0.03 -0.10 -0.03 -0.10 0.25 0.00 -0.27 0.64 0.01 5 1 0.03 0.03 0.02 -0.03 -0.12 -0.04 -0.09 -0.47 -0.10 6 6 -0.02 0.14 0.21 -0.02 -0.03 -0.01 -0.02 0.07 0.00 7 1 0.02 -0.58 0.32 -0.23 0.02 -0.03 -0.10 -0.09 0.02 8 1 -0.02 0.25 -0.56 0.35 -0.02 0.06 0.23 0.09 -0.09 9 6 -0.07 0.00 -0.16 -0.05 0.04 0.00 -0.01 0.00 0.00 10 8 -0.01 0.01 0.04 -0.02 0.11 0.01 0.00 -0.08 0.00 11 7 0.06 -0.05 0.00 0.03 -0.17 -0.01 0.02 0.06 -0.01 12 1 0.04 0.01 0.03 -0.20 0.33 0.05 0.13 -0.19 -0.04 13 1 0.16 -0.06 -0.03 0.65 -0.22 -0.22 -0.25 0.08 0.09 19 20 21 A A A Frequencies -- 1209.6801 1294.0417 1361.8533 Red. masses -- 1.2258 1.5322 3.3343 Frc consts -- 1.0569 1.5117 3.6434 IR Inten -- 13.7555 18.5458 167.5802 Raman Activ -- 9.1697 1.7218 7.7390 Depolar (P) -- 0.6542 0.5397 0.4929 Depolar (U) -- 0.7910 0.7010 0.6603 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.01 0.00 0.03 -0.23 0.28 -0.10 2 8 -0.04 -0.04 0.00 -0.03 -0.03 -0.02 0.04 -0.02 0.02 3 7 0.03 0.01 0.02 0.02 0.01 0.00 0.09 -0.12 0.04 4 1 -0.07 0.16 0.00 -0.02 0.07 0.00 0.02 -0.01 0.12 5 1 -0.03 -0.18 -0.02 -0.01 -0.07 -0.02 -0.16 -0.83 -0.07 6 6 -0.04 0.00 0.00 0.15 0.01 0.02 0.11 -0.06 0.03 7 1 0.77 0.05 0.02 -0.60 -0.01 0.00 -0.08 0.11 -0.01 8 1 -0.52 -0.03 0.00 -0.70 -0.03 -0.08 0.01 -0.05 0.00 9 6 0.06 0.00 0.05 0.09 -0.02 -0.08 -0.12 -0.02 0.03 10 8 -0.01 0.04 -0.01 -0.01 0.01 0.01 0.02 0.04 -0.01 11 7 -0.03 -0.02 0.01 -0.06 0.00 0.03 0.04 -0.01 -0.01 12 1 -0.12 0.16 0.01 -0.16 0.24 0.09 0.12 -0.16 -0.02 13 1 0.12 -0.03 -0.04 0.01 0.00 -0.01 0.02 -0.01 -0.02 22 23 24 A A A Frequencies -- 1413.4281 1485.1588 1640.9985 Red. masses -- 2.5342 1.1348 1.3016 Frc consts -- 2.9828 1.4748 2.0652 IR Inten -- 87.2521 18.1819 223.5249 Raman Activ -- 5.0884 9.9203 6.6025 Depolar (P) -- 0.2834 0.7047 0.5924 Depolar (U) -- 0.4416 0.8268 0.7441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.03 0.00 0.00 0.00 -0.07 0.03 -0.02 2 8 0.03 0.01 0.01 0.00 0.00 0.00 0.03 0.02 0.01 3 7 0.02 -0.03 0.01 0.00 0.00 0.00 0.03 -0.11 0.02 4 1 0.05 -0.07 0.06 0.00 0.00 0.02 -0.46 0.57 -0.31 5 1 -0.07 -0.25 -0.01 0.00 -0.01 0.00 0.32 0.49 -0.03 6 6 -0.12 -0.01 0.01 -0.03 -0.06 0.06 0.01 -0.01 0.00 7 1 0.02 -0.30 0.07 0.00 0.67 -0.07 0.00 0.00 0.00 8 1 0.60 -0.02 0.26 0.15 0.08 -0.70 0.01 -0.01 0.02 9 6 0.27 -0.03 -0.12 0.05 0.00 -0.01 0.01 0.04 -0.01 10 8 -0.03 -0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.03 0.00 11 7 -0.10 0.02 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 12 1 -0.28 0.39 0.10 -0.03 0.04 0.02 -0.02 0.03 0.01 13 1 -0.11 0.03 0.06 -0.01 0.01 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1647.1268 1780.9410 1818.0507 Red. masses -- 1.2699 6.6609 9.3655 Frc consts -- 2.0299 12.4475 18.2387 IR Inten -- 103.4119 212.7975 387.2158 Raman Activ -- 3.2647 8.2236 4.6612 Depolar (P) -- 0.7499 0.2748 0.5424 Depolar (U) -- 0.8571 0.4312 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.05 -0.03 -0.04 0.44 0.52 0.16 2 8 0.00 0.00 0.00 0.03 0.02 0.01 -0.29 -0.27 -0.11 3 7 0.00 0.00 0.00 0.00 0.04 0.00 -0.04 -0.13 0.00 4 1 -0.01 0.02 0.00 0.19 -0.29 0.11 -0.03 -0.13 -0.12 5 1 0.01 0.02 0.00 -0.13 -0.25 0.02 0.18 0.37 0.01 6 6 0.00 0.00 0.00 0.02 -0.04 0.00 -0.03 -0.04 -0.02 7 1 0.01 0.02 -0.01 0.04 0.00 0.00 -0.08 0.01 -0.01 8 1 0.03 0.01 -0.03 -0.25 -0.07 0.10 0.25 -0.02 0.13 9 6 -0.05 -0.05 0.02 -0.02 0.58 0.00 -0.02 0.09 0.00 10 8 0.01 0.04 0.00 -0.02 -0.33 0.01 0.00 -0.05 0.00 11 7 0.09 -0.06 -0.04 0.06 -0.10 -0.02 0.02 -0.02 -0.01 12 1 -0.19 0.61 0.11 -0.17 0.44 0.07 -0.03 0.09 0.01 13 1 -0.69 -0.01 0.29 -0.08 -0.09 0.06 -0.05 -0.02 0.03 28 29 30 A A A Frequencies -- 3063.1351 3142.9166 3509.2406 Red. masses -- 1.0667 1.0970 1.0515 Frc consts -- 5.8969 6.3846 7.6296 IR Inten -- 0.7887 9.0622 105.9934 Raman Activ -- 83.2226 43.2385 110.5249 Depolar (P) -- 0.1713 0.5605 0.1474 Depolar (U) -- 0.2925 0.7183 0.2569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.53 0.06 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 0.17 -0.21 6 6 0.00 0.01 -0.07 0.00 -0.08 -0.04 0.00 0.00 0.00 7 1 -0.03 0.16 0.93 -0.01 0.04 0.31 0.00 0.00 0.00 8 1 0.02 -0.32 -0.06 -0.05 0.93 0.14 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3594.5634 3670.1087 3723.0077 Red. masses -- 1.0456 1.0989 1.1050 Frc consts -- 7.9602 8.7210 9.0240 IR Inten -- 45.6850 73.9703 38.7274 Raman Activ -- 126.2828 70.9631 61.6978 Depolar (P) -- 0.1523 0.4693 0.7479 Depolar (U) -- 0.2644 0.6388 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 -0.08 0.00 -0.03 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.35 0.26 0.02 0.00 0.00 0.00 5 1 0.01 -0.01 0.01 0.73 -0.31 0.42 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 -0.04 0.02 0.02 0.00 0.00 0.00 0.04 0.08 -0.01 12 1 0.64 0.34 -0.28 -0.01 0.00 0.00 -0.51 -0.26 0.23 13 1 -0.05 -0.62 -0.01 0.00 0.01 0.00 -0.06 -0.78 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 102.04293 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 346.72019 999.539041267.22861 X 0.99867 -0.05128 -0.00564 Y 0.05115 0.99849 -0.01987 Z 0.00665 0.01956 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24981 0.08665 0.06835 Rotational constants (GHZ): 5.20518 1.80557 1.42416 Zero-point vibrational energy 268780.6 (Joules/Mol) 64.24010 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.70 102.72 310.98 354.13 536.32 (Kelvin) 577.32 701.96 737.10 812.23 826.78 916.32 1009.06 1043.29 1281.29 1299.51 1391.44 1576.00 1665.50 1740.46 1861.84 1959.40 2033.61 2136.81 2361.03 2369.85 2562.37 2615.77 4407.16 4521.95 5049.01 5171.77 5280.46 5356.57 Zero-point correction= 0.102373 (Hartree/Particle) Thermal correction to Energy= 0.109899 Thermal correction to Enthalpy= 0.110844 Thermal correction to Gibbs Free Energy= 0.070123 Sum of electronic and zero-point Energies= -377.812228 Sum of electronic and thermal Energies= -377.804702 Sum of electronic and thermal Enthalpies= -377.803758 Sum of electronic and thermal Free Energies= -377.844478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.963 26.474 85.703 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.778 Rotational 0.889 2.981 27.576 Vibrational 67.186 20.513 18.349 Vibration 1 0.596 1.974 4.518 Vibration 2 0.598 1.968 4.115 Vibration 3 0.645 1.816 1.991 Vibration 4 0.661 1.769 1.758 Vibration 5 0.744 1.528 1.068 Vibration 6 0.767 1.467 0.958 Vibration 7 0.844 1.277 0.689 Vibration 8 0.867 1.223 0.628 Vibration 9 0.920 1.108 0.515 Vibration 10 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.556611D-32 -32.254448 -74.268611 Total V=0 0.682058D+15 14.833821 34.156136 Vib (Bot) 0.579107D-45 -45.237241 -104.162596 Vib (Bot) 1 0.355065D+01 0.550308 1.267131 Vib (Bot) 2 0.288837D+01 0.460652 1.060692 Vib (Bot) 3 0.916636D+00 -0.037803 -0.087045 Vib (Bot) 4 0.794392D+00 -0.099965 -0.230179 Vib (Bot) 5 0.487483D+00 -0.312041 -0.718500 Vib (Bot) 6 0.443788D+00 -0.352824 -0.812408 Vib (Bot) 7 0.340473D+00 -0.467917 -1.077420 Vib (Bot) 8 0.317287D+00 -0.498547 -1.147947 Vib (Bot) 9 0.274100D+00 -0.562091 -1.294263 Vib (Bot) 10 0.266601D+00 -0.574138 -1.322001 Vib (V=0) 0.709624D+02 1.851029 4.262151 Vib (V=0) 1 0.408568D+01 0.611265 1.407489 Vib (V=0) 2 0.343133D+01 0.535462 1.232947 Vib (V=0) 3 0.154414D+01 0.188686 0.434465 Vib (V=0) 4 0.143865D+01 0.157954 0.363703 Vib (V=0) 5 0.119831D+01 0.078570 0.180914 Vib (V=0) 6 0.116854D+01 0.067644 0.155757 Vib (V=0) 7 0.110491D+01 0.043329 0.099768 Vib (V=0) 8 0.109218D+01 0.038292 0.088171 Vib (V=0) 9 0.107020D+01 0.029466 0.067848 Vib (V=0) 10 0.106664D+01 0.028016 0.064510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405163D+08 7.607630 17.517214 Rotational 0.237227D+06 5.375163 12.376771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042982 -0.000082992 0.000008807 2 8 0.000034978 0.000027561 -0.000001032 3 7 -0.000024656 -0.000010944 -0.000028736 4 1 -0.000001781 0.000026010 0.000009361 5 1 0.000002533 0.000023739 0.000009917 6 6 0.000164534 0.000034111 -0.000055700 7 1 -0.000025011 0.000008704 -0.000007303 8 1 -0.000019966 -0.000017597 0.000009034 9 6 -0.000197209 0.000078455 0.000015257 10 8 0.000075348 -0.000079755 0.000018428 11 7 0.000058369 -0.000008556 0.000040354 12 1 -0.000014406 -0.000003373 -0.000003939 13 1 -0.000009751 0.000004636 -0.000014447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197209 RMS 0.000053107 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000043( 1) -0.000083( 14) 0.000009( 27) 2 O 0.000035( 2) 0.000028( 15) -0.000001( 28) 3 N -0.000025( 3) -0.000011( 16) -0.000029( 29) 4 H -0.000002( 4) 0.000026( 17) 0.000009( 30) 5 H 0.000003( 5) 0.000024( 18) 0.000010( 31) 6 C 0.000165( 6) 0.000034( 19) -0.000056( 32) 7 H -0.000025( 7) 0.000009( 20) -0.000007( 33) 8 H -0.000020( 8) -0.000018( 21) 0.000009( 34) 9 C -0.000197( 9) 0.000078( 22) 0.000015( 35) 10 O 0.000075( 10) -0.000080( 23) 0.000018( 36) 11 N 0.000058( 11) -0.000009( 24) 0.000040( 37) 12 H -0.000014( 12) -0.000003( 25) -0.000004( 38) 13 H -0.000010( 13) 0.000005( 26) -0.000014( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000197209 RMS 0.000053107 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 --- 0.00051 0.00162 0.00539 0.00937 0.01322 Eigenvalues --- 0.01481 0.01889 0.02379 0.03503 0.04490 Eigenvalues --- 0.04948 0.05668 0.06543 0.07859 0.09188 Eigenvalues --- 0.13968 0.14761 0.19805 0.23117 0.27605 Eigenvalues --- 0.29152 0.30910 0.42391 0.55063 0.65082 Eigenvalues --- 0.73685 0.86326 1.07793 1.15004 1.20413 Eigenvalues --- 1.22131 1.56461 1.64226 Angle between quadratic step and forces= 83.00 degrees. Linear search not attempted -- first point. TrRot= 0.000027 -0.000018 0.000417 -0.666679 -0.000455 0.666897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.04231 -0.00004 0.00000 -0.00038 -0.00019 2.04213 Y1 1.06933 -0.00008 0.00000 -0.00084 -0.00073 1.06860 Z1 -1.10991 0.00001 0.00000 0.00072 0.00157 -1.10834 X2 4.35078 0.00003 0.00000 -0.00045 -0.00027 4.35051 Y2 1.05263 0.00003 0.00000 -0.00040 0.00023 1.05286 Z2 -1.06732 0.00000 0.00000 0.00535 0.00702 -1.06030 X3 0.60691 -0.00002 0.00000 0.00044 0.00035 0.60726 Y3 3.14612 -0.00001 0.00000 -0.00047 -0.00080 3.14532 Z3 -1.59077 -0.00003 0.00000 -0.00167 -0.00192 -1.59270 X4 -1.26357 0.00000 0.00000 0.00021 -0.00001 -1.26358 Y4 3.07391 0.00003 0.00000 0.00026 -0.00036 3.07354 Z4 -1.15826 0.00001 0.00000 -0.00251 -0.00341 -1.16167 X5 1.50447 0.00000 0.00000 0.00088 0.00043 1.50490 Y5 4.83224 0.00002 0.00000 -0.00051 -0.00066 4.83158 Z5 -1.62519 0.00001 0.00000 0.00307 0.00266 -1.62253 X6 0.52690 0.00016 0.00000 -0.00140 -0.00079 0.52610 Y6 -1.39607 0.00003 0.00000 -0.00038 -0.00050 -1.39657 Z6 -0.77432 -0.00006 0.00000 -0.00294 -0.00194 -0.77626 X7 -0.14868 -0.00003 0.00000 -0.00400 -0.00260 -0.15128 Y7 -1.97257 0.00001 0.00000 0.00367 0.00287 -1.96970 Z7 -2.64985 -0.00001 0.00000 -0.00324 -0.00233 -2.65218 X8 1.85949 -0.00002 0.00000 -0.00267 -0.00199 1.85750 Y8 -2.82830 -0.00002 0.00000 -0.00283 -0.00248 -2.83077 Z8 -0.11838 0.00001 0.00000 -0.00579 -0.00392 -0.12230 X9 -1.79907 -0.00020 0.00000 -0.00042 -0.00046 -1.79952 Y9 -1.18410 0.00008 0.00000 -0.00005 -0.00021 -1.18431 Z9 0.91652 0.00002 0.00000 -0.00070 -0.00060 0.91592 X10 -3.38069 0.00008 0.00000 -0.00151 -0.00183 -3.38252 Y10 0.49941 -0.00008 0.00000 -0.00147 -0.00203 0.49738 Z10 0.66639 0.00002 0.00000 -0.00146 -0.00239 0.66400 X11 -2.04671 0.00006 0.00000 0.00420 0.00392 -2.04279 Y11 -3.02595 -0.00001 0.00000 0.00343 0.00373 -3.02222 Z11 2.69096 0.00004 0.00000 0.00347 0.00401 2.69497 X12 -3.54732 -0.00001 0.00000 0.00274 0.00203 -3.54529 Y12 -2.95104 0.00000 0.00000 0.00041 0.00071 -2.95033 Z12 3.87040 0.00000 0.00000 0.00180 0.00178 3.87218 X13 -0.70738 -0.00001 0.00000 0.00151 0.00141 -0.70597 Y13 -4.34666 0.00000 0.00000 -0.00044 0.00023 -4.34643 Z13 2.99363 -0.00001 0.00000 -0.00193 -0.00055 2.99308 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007023 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-2.764915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H6N2O2|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Malonamide||0,1|C,1.0807459279, 0.5658639118,-0.5873373192|O,2.3023340626,0.5570260927,-0.5648018163|N ,0.3211631699,1.6648556038,-0.8418012303|H,-0.6686521248,1.6266412779, -0.6129244011|H,0.7961291595,2.5571115061,-0.8600127142|C,0.2788210435 ,-0.7387680367,-0.4097525519|H,-0.0786804111,-1.0438408807,-1.40224254 55|H,0.9839990063,-1.4966707185,-0.062642951|C,-0.9520244078,-0.626600 9167,0.485000934|O,-1.7889841871,0.2642764791,0.3526407439|N,-1.083071 4778,-1.6012637571,1.4239948947|H,-1.8771615104,-1.5616228536,2.048127 4087|H,-0.3743303494,-2.3001515821,1.5841617543||Version=x86-Win32-G03 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 20:52:23 2010.