Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2440. 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 14-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------------------ 4-Butanelactam (2-Pyrrolidone) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.02492 -0.00109 0.91318 O 0.0386 -0.00106 2.13219 C 1.23744 0.00045 -0.02246 H 1.84995 0.87992 0.20032 C 0.67199 -0.00007 -1.45898 H 1.85193 -0.87765 0.20017 H 1.00187 0.87774 -2.02096 H 1.00001 -0.87958 -2.01939 N -1.09325 -0.00061 0.12412 H -2.00938 0.00007 0.55095 C -0.88146 0.0017 -1.31174 H -1.33508 -0.88147 -1.78026 H -1.33269 0.88777 -1.77715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024923 -0.001093 0.913177 2 8 0 0.038597 -0.001057 2.132191 3 6 0 1.237445 0.000453 -0.022463 4 1 0 1.849950 0.879925 0.200316 5 6 0 0.671989 -0.000071 -1.458981 6 1 0 1.851932 -0.877652 0.200169 7 1 0 1.001874 0.877736 -2.020962 8 1 0 1.000015 -0.879583 -2.019389 9 7 0 -1.093251 -0.000612 0.124118 10 1 0 -2.009383 0.000072 0.550946 11 6 0 -0.881464 0.001703 -1.311738 12 1 0 -1.335077 -0.881474 -1.780257 13 1 0 -1.332691 0.887772 -1.777152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.219090 0.000000 3 C 1.531546 2.465719 0.000000 4 H 2.148275 2.790926 1.094652 0.000000 5 C 2.458827 3.646601 1.543802 2.217036 0.000000 6 H 2.148185 2.790933 1.094636 1.757578 2.217023 7 H 3.214957 4.353029 2.195249 2.377670 1.093249 8 H 3.212864 4.351063 2.195120 2.957254 1.093252 9 N 1.368550 2.305089 2.335301 3.073041 2.371133 10 H 2.066305 2.587385 3.297073 3.973856 3.351054 11 C 2.402455 3.564711 2.480323 3.243177 1.560416 12 H 3.143129 4.239028 3.238132 4.143620 2.215491 13 H 3.141826 4.237147 3.236027 3.746952 2.215455 6 7 8 9 10 6 H 0.000000 7 H 2.955911 0.000000 8 H 2.377437 1.757320 0.000000 9 N 3.073937 3.124486 3.122335 0.000000 10 H 3.975324 4.056190 4.054244 1.010683 0.000000 11 C 3.245086 2.194857 2.194857 1.451393 2.177567 12 H 3.752217 2.934979 2.347305 2.112117 2.581921 13 H 4.143471 2.347284 2.936620 2.112199 2.581853 11 12 13 11 C 0.000000 12 H 1.097850 0.000000 13 H 1.097878 1.769250 0.000000 Stoichiometry C4H7NO Framework group C1[X(C4H7NO)] 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 0.913518 -0.000693 -0.000568 2 8 0 2.132435 -0.021206 0.000166 3 6 0 0.012245 1.237588 0.000619 4 1 0 0.251605 1.843492 0.880306 5 6 0 -1.439564 0.712636 -0.000807 6 1 0 0.252525 1.845704 -0.877270 7 1 0 -1.992579 1.058037 0.876726 8 1 0 -1.990048 1.056360 -0.880592 9 7 0 0.093414 -1.096301 -0.000699 10 1 0 0.494385 -2.024042 0.000096 11 6 0 -1.335940 -0.844335 0.000826 12 1 0 -1.816486 -1.284519 -0.882683 13 1 0 -1.814333 -1.282448 0.886564 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1081886 3.4065986 2.4057568 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.726298127805 -0.001308831602 -0.001073097322 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.726298127805 -0.001308831602 -0.001073097322 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.726298127805 -0.001308831602 -0.001073097322 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.726298127805 -0.001308831602 -0.001073097322 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 4.029717808411 -0.040074097036 0.000313877816 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 4.029717808411 -0.040074097036 0.000313877816 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 4.029717808411 -0.040074097036 0.000313877816 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 4.029717808411 -0.040074097036 0.000313877816 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.023139192429 2.338702335966 0.001169362719 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.023139192429 2.338702335966 0.001169362719 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.023139192429 2.338702335966 0.001169362719 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.023139192429 2.338702335966 0.001169362719 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.475465336568 3.483695281932 1.663538005572 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 0.475465336568 3.483695281932 1.663538005572 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -2.720381040458 1.346686380795 -0.001525627967 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -2.720381040458 1.346686380795 -0.001525627967 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -2.720381040458 1.346686380795 -0.001525627967 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -2.720381040458 1.346686380795 -0.001525627967 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.477202605460 3.487874968305 -1.657799326855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.477202605460 3.487874968305 -1.657799326855 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.765427841431 1.999400371667 1.656772352950 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 -3.765427841431 1.999400371667 1.656772352950 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.760645969608 1.996230953508 -1.664077020739 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 -3.760645969608 1.996230953508 -1.664077020739 0.1612777588D+00 0.1000000000D+01 Atom N9 Shell 25 S 6 bf 69 - 69 0.176526690388 -2.071709371836 -0.001321241117 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 N9 Shell 26 SP 3 bf 70 - 73 0.176526690388 -2.071709371836 -0.001321241117 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 N9 Shell 27 SP 1 bf 74 - 77 0.176526690388 -2.071709371836 -0.001321241117 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N9 Shell 28 D 1 bf 78 - 83 0.176526690388 -2.071709371836 -0.001321241117 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.934251869381 -3.824885146345 0.000181218517 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.934251869381 -3.824885146345 0.000181218517 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -2.524559833766 -1.595562012074 0.001560869770 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 C11 Shell 32 SP 3 bf 87 - 90 -2.524559833766 -1.595562012074 0.001560869770 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 C11 Shell 33 SP 1 bf 91 - 94 -2.524559833766 -1.595562012074 0.001560869770 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -2.524559833766 -1.595562012074 0.001560869770 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.432660954614 -2.427388969407 -1.668029580066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.432660954614 -2.427388969407 -1.668029580066 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.428593021816 -2.423476319034 1.675362972715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.428593021816 -2.423476319034 1.675362972715 0.1612777588D+00 0.1000000000D+01 There are 104 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1185577255 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 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) 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) 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) = -286.628695474 A.U. after 14 cycles Convg = 0.3799D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 219 with in-core refinement. Isotropic polarizability for W= 0.000000 47.59 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10054 -14.35541 -10.27718 -10.23304 -10.20139 Alpha occ. eigenvalues -- -10.19276 -1.02058 -0.92965 -0.78025 -0.71692 Alpha occ. eigenvalues -- -0.61204 -0.58519 -0.49466 -0.49351 -0.43257 Alpha occ. eigenvalues -- -0.42322 -0.40193 -0.39342 -0.38258 -0.36369 Alpha occ. eigenvalues -- -0.32918 -0.24600 -0.23752 Alpha virt. eigenvalues -- 0.04046 0.07516 0.10383 0.11008 0.13066 Alpha virt. eigenvalues -- 0.14649 0.17355 0.18351 0.19048 0.23790 Alpha virt. eigenvalues -- 0.25508 0.30370 0.31630 0.43015 0.49920 Alpha virt. eigenvalues -- 0.52770 0.54670 0.57965 0.59280 0.62450 Alpha virt. eigenvalues -- 0.62943 0.65240 0.69039 0.70055 0.71806 Alpha virt. eigenvalues -- 0.77620 0.79194 0.81718 0.82495 0.84743 Alpha virt. eigenvalues -- 0.86133 0.87538 0.89770 0.93394 0.94579 Alpha virt. eigenvalues -- 0.94947 0.96050 1.05096 1.06179 1.09583 Alpha virt. eigenvalues -- 1.28243 1.32162 1.40137 1.42375 1.44521 Alpha virt. eigenvalues -- 1.60904 1.68593 1.70635 1.76953 1.80784 Alpha virt. eigenvalues -- 1.80867 1.81905 1.85126 1.90552 1.90968 Alpha virt. eigenvalues -- 1.93909 2.01803 2.03382 2.06267 2.07326 Alpha virt. eigenvalues -- 2.12965 2.17813 2.26055 2.37968 2.39740 Alpha virt. eigenvalues -- 2.43020 2.49290 2.53793 2.57034 2.66540 Alpha virt. eigenvalues -- 2.69155 2.70700 2.88850 3.02646 3.13487 Alpha virt. eigenvalues -- 3.92546 4.04906 4.14035 4.31993 4.49195 Alpha virt. eigenvalues -- 4.62985 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.10054 -14.35541 -10.27718 -10.23304 -10.20139 1 1 C 1S -0.00004 0.00004 0.99295 0.00005 -0.00001 2 2S 0.00034 0.00019 0.04867 -0.00046 -0.00010 3 2PX -0.00002 -0.00018 0.00025 0.00004 0.00002 4 2PY -0.00003 -0.00029 -0.00046 -0.00005 -0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00276 -0.00061 -0.00847 0.00159 -0.00113 7 3PX -0.00532 -0.00007 0.00712 -0.00278 -0.00032 8 3PY 0.00030 0.00015 -0.00254 0.00032 -0.00023 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00103 0.00008 -0.00800 -0.00003 0.00001 11 4YY -0.00010 0.00013 -0.00906 0.00002 -0.00004 12 4ZZ -0.00012 -0.00002 -0.00947 -0.00019 -0.00004 13 4XY 0.00003 0.00006 0.00022 0.00006 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.99267 -0.00001 0.00000 -0.00008 -0.00004 17 2S 0.02534 -0.00001 0.00099 -0.00037 -0.00019 18 2PX -0.00117 0.00002 0.00001 0.00002 0.00002 19 2PY -0.00001 0.00001 -0.00006 0.00000 -0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01615 0.00022 -0.00686 0.00240 0.00107 22 3PX -0.00223 -0.00001 0.00291 -0.00053 -0.00033 23 3PY 0.00001 0.00005 0.00049 -0.00007 0.00015 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00773 -0.00007 0.00000 -0.00020 -0.00009 26 4YY -0.00837 -0.00004 0.00067 -0.00024 -0.00013 27 4ZZ -0.00838 -0.00001 0.00078 -0.00024 -0.00013 28 4XY -0.00001 -0.00006 -0.00008 0.00002 -0.00003 29 4XZ 0.00000 0.00000 0.00000 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N 1S 1.99157 70 2S 0.76689 71 2PX 0.78538 72 2PY 0.80229 73 2PZ 0.97803 74 3S 0.83357 75 3PX 0.33538 76 3PY 0.36886 77 3PZ 0.71428 78 4XX 0.00481 79 4YY 0.01718 80 4ZZ -0.02501 81 4XY 0.01149 82 4XZ 0.00455 83 4YZ 0.00179 84 10 H 1S 0.50400 85 2S 0.16958 86 11 C 1S 1.99200 87 2S 0.68834 88 2PX 0.62930 89 2PY 0.71037 90 2PZ 0.74217 91 3S 0.53169 92 3PX 0.16798 93 3PY 0.27406 94 3PZ 0.32950 95 4XX 0.00518 96 4YY -0.00176 97 4ZZ 0.00518 98 4XY 0.00828 99 4XZ 0.01596 100 4YZ 0.00835 101 12 H 1S 0.53393 102 2S 0.31552 103 13 H 1S 0.53393 104 2S 0.31555 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290202 0.618934 0.332293 -0.024152 -0.039891 -0.024169 2 O 0.618934 8.039904 -0.080036 0.000954 0.003154 0.000969 3 C 0.332293 -0.080036 5.318008 0.365687 0.313106 0.365645 4 H -0.024152 0.000954 0.365687 0.539722 -0.030485 -0.028517 5 C -0.039891 0.003154 0.313106 -0.030485 5.070983 -0.030459 6 H -0.024169 0.000969 0.365645 -0.028517 -0.030459 0.539763 7 H 0.001874 -0.000044 -0.026600 -0.008056 0.377384 0.003265 8 H 0.001863 -0.000044 -0.026639 0.003283 0.377422 -0.008067 9 N 0.302451 -0.084516 -0.150998 0.001748 -0.027731 0.001782 10 H -0.013526 0.005031 0.010811 -0.000217 0.004011 -0.000217 11 C -0.035896 0.003572 -0.053309 0.003654 0.351195 0.003662 12 H 0.001043 -0.000029 0.001795 -0.000212 -0.031160 0.000260 13 H 0.001068 -0.000028 0.001753 0.000267 -0.031189 -0.000212 7 8 9 10 11 12 1 C 0.001874 0.001863 0.302451 -0.013526 -0.035896 0.001043 2 O -0.000044 -0.000044 -0.084516 0.005031 0.003572 -0.000029 3 C -0.026600 -0.026639 -0.150998 0.010811 -0.053309 0.001795 4 H -0.008056 0.003283 0.001748 -0.000217 0.003654 -0.000212 5 C 0.377384 0.377422 -0.027731 0.004011 0.351195 -0.031160 6 H 0.003265 -0.008067 0.001782 -0.000217 0.003662 0.000260 7 H 0.563981 -0.034636 0.001482 -0.000101 -0.031960 0.003443 8 H -0.034636 0.563958 0.001469 -0.000101 -0.031959 -0.007709 9 N 0.001482 0.001469 7.073508 0.291806 0.273550 -0.046707 10 H -0.000101 -0.000101 0.291806 0.405150 -0.028232 -0.000414 11 C -0.031960 -0.031959 0.273550 -0.028232 4.890617 0.380876 12 H 0.003443 -0.007709 -0.046707 -0.000414 0.380876 0.600652 13 H -0.007684 0.003462 -0.046767 -0.000418 0.380841 -0.052389 13 1 C 0.001068 2 O -0.000028 3 C 0.001753 4 H 0.000267 5 C -0.031189 6 H -0.000212 7 H -0.007684 8 H 0.003462 9 N -0.046767 10 H -0.000418 11 C 0.380841 12 H -0.052389 13 H 0.600776 Mulliken atomic charges: 1 1 C 0.587906 2 O -0.507819 3 C -0.371516 4 H 0.176324 5 C -0.306340 6 H 0.176294 7 H 0.157651 8 H 0.157700 9 N -0.591078 10 H 0.326417 11 C -0.106612 12 H 0.150551 13 H 0.150521 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.587906 2 O -0.507819 3 C -0.018898 4 H 0.000000 5 C 0.009010 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.264661 10 H 0.000000 11 C 0.194461 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050578 2 O -0.803634 3 C -0.033239 4 H -0.006772 5 C 0.095787 6 H -0.006723 7 H -0.026671 8 H -0.026727 9 N -0.685789 10 H 0.189478 11 C 0.404114 12 H -0.075096 13 H -0.075305 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050578 2 O -0.803634 3 C -0.046734 4 H 0.000000 5 C 0.042389 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.496310 10 H 0.000000 11 C 0.253712 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.4937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8980 Y= -0.6320 Z= 0.0017 Tot= 3.9489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3079 YY= -31.0540 ZZ= -35.0233 XY= -0.2550 XZ= -0.0013 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8462 YY= 5.4078 ZZ= 1.4384 XY= -0.2550 XZ= -0.0013 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.5746 YYY= -10.5678 ZZZ= 0.0048 XYY= 4.3690 XXY= -2.0264 XXZ= -0.0022 XZZ= 1.3301 YZZ= 1.0005 YYZ= 0.0039 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.4651 YYYY= -200.9458 ZZZZ= -52.2397 XXXY= -0.6190 XXXZ= -0.0033 YYYX= -4.4805 YYYZ= -0.0068 ZZZX= 0.0053 ZZZY= -0.0029 XXYY= -100.6350 XXZZ= -70.5167 YYZZ= -43.6925 XXYZ= 0.0080 YYXZ= 0.0010 ZZXY= 0.3043 N-N= 2.381185577255D+02 E-N=-1.143865087986D+03 KE= 2.839472493227D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.10054 29.02639 2 (A)--O -14.35541 21.95522 3 (A)--O -10.27718 15.88632 4 (A)--O -10.23304 15.88619 5 (A)--O -10.20139 15.88514 6 (A)--O -10.19276 15.88390 7 (A)--O -1.02058 2.45733 8 (A)--O -0.92965 2.01886 9 (A)--O -0.78025 1.48237 10 (A)--O -0.71692 1.59391 11 (A)--O -0.61204 1.40717 12 (A)--O -0.58519 1.45659 13 (A)--O -0.49466 0.91923 14 (A)--O -0.49351 1.60301 15 (A)--O -0.43257 1.73892 16 (A)--O -0.42322 1.02321 17 (A)--O -0.40193 1.59144 18 (A)--O -0.39342 1.30481 19 (A)--O -0.38258 1.89444 20 (A)--O -0.36369 1.32466 21 (A)--O -0.32918 1.39600 22 (A)--O -0.24600 1.91855 23 (A)--O -0.23752 2.31997 24 (A)--V 0.04046 1.89344 25 (A)--V 0.07516 0.92588 26 (A)--V 0.10383 0.93497 27 (A)--V 0.11008 1.19158 28 (A)--V 0.13066 1.15611 29 (A)--V 0.14649 1.42806 30 (A)--V 0.17355 1.44770 31 (A)--V 0.18351 1.11152 32 (A)--V 0.19048 1.53473 33 (A)--V 0.23790 1.07644 34 (A)--V 0.25508 2.01491 35 (A)--V 0.30370 1.90921 36 (A)--V 0.31630 1.68739 37 (A)--V 0.43015 2.60006 38 (A)--V 0.49920 1.77655 39 (A)--V 0.52770 2.14072 40 (A)--V 0.54670 2.18561 41 (A)--V 0.57965 1.70714 42 (A)--V 0.59280 2.27669 43 (A)--V 0.62450 1.96017 44 (A)--V 0.62943 2.42383 45 (A)--V 0.65240 2.38688 46 (A)--V 0.69039 3.00967 47 (A)--V 0.70055 2.06464 48 (A)--V 0.71806 2.58262 49 (A)--V 0.77620 2.37724 50 (A)--V 0.79194 2.52109 51 (A)--V 0.81718 2.58582 52 (A)--V 0.82495 2.36668 53 (A)--V 0.84743 2.66242 54 (A)--V 0.86133 2.60583 55 (A)--V 0.87538 2.71999 56 (A)--V 0.89770 2.85757 57 (A)--V 0.93394 2.70964 58 (A)--V 0.94579 2.16183 59 (A)--V 0.94947 2.61598 60 (A)--V 0.96050 2.62842 61 (A)--V 1.05096 2.05382 62 (A)--V 1.06179 3.34165 63 (A)--V 1.09583 3.05268 64 (A)--V 1.28243 2.94983 65 (A)--V 1.32162 2.43559 66 (A)--V 1.40137 2.55076 67 (A)--V 1.42375 2.59363 68 (A)--V 1.44521 2.45545 69 (A)--V 1.60904 2.84619 70 (A)--V 1.68593 2.96902 71 (A)--V 1.70635 2.84074 72 (A)--V 1.76953 3.13815 73 (A)--V 1.80784 2.94701 74 (A)--V 1.80867 2.84456 75 (A)--V 1.81905 3.19890 76 (A)--V 1.85126 3.35879 77 (A)--V 1.90552 3.14676 78 (A)--V 1.90968 3.08896 79 (A)--V 1.93909 3.33757 80 (A)--V 2.01803 3.30719 81 (A)--V 2.03382 3.62875 82 (A)--V 2.06267 3.33099 83 (A)--V 2.07326 3.61179 84 (A)--V 2.12965 3.39713 85 (A)--V 2.17813 3.81831 86 (A)--V 2.26055 3.60971 87 (A)--V 2.37968 3.84828 88 (A)--V 2.39740 3.96664 89 (A)--V 2.43020 3.70027 90 (A)--V 2.49290 3.90637 91 (A)--V 2.53793 4.14155 92 (A)--V 2.57034 4.27133 93 (A)--V 2.66540 4.41908 94 (A)--V 2.69155 3.95390 95 (A)--V 2.70700 4.35049 96 (A)--V 2.88850 4.73738 97 (A)--V 3.02646 5.15642 98 (A)--V 3.13487 4.83808 99 (A)--V 3.92546 10.27328 100 (A)--V 4.04906 10.25667 101 (A)--V 4.14035 10.18038 102 (A)--V 4.31993 10.64475 103 (A)--V 4.49195 10.65259 104 (A)--V 4.62985 10.88329 Total kinetic energy from orbitals= 2.839472493227D+02 Exact polarizability: 57.156 3.291 49.693 0.000 0.000 35.923 Approx polarizability: 83.808 7.308 66.833 0.005 0.005 51.797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127074 0.000213927 0.000047059 2 8 0.000045620 -0.000082790 -0.000048915 3 6 -0.000113332 -0.000084971 0.000030575 4 1 -0.000012207 -0.000028253 0.000015652 5 6 -0.000094100 0.000013364 -0.000098045 6 1 0.000027957 0.000037322 -0.000008427 7 1 -0.000005948 -0.000047962 0.000005449 8 1 -0.000016119 0.000034049 0.000018546 9 7 0.000264665 -0.000046975 0.000089710 10 1 -0.000026087 -0.000004084 0.000005797 11 6 -0.000000258 -0.000010353 -0.000023565 12 1 0.000030144 0.000053147 -0.000025886 13 1 0.000026740 -0.000046420 -0.000007951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264665 RMS 0.000073676 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000127( 1) 0.000214( 14) 0.000047( 27) 2 O 0.000046( 2) -0.000083( 15) -0.000049( 28) 3 C -0.000113( 3) -0.000085( 16) 0.000031( 29) 4 H -0.000012( 4) -0.000028( 17) 0.000016( 30) 5 C -0.000094( 5) 0.000013( 18) -0.000098( 31) 6 H 0.000028( 6) 0.000037( 19) -0.000008( 32) 7 H -0.000006( 7) -0.000048( 20) 0.000005( 33) 8 H -0.000016( 8) 0.000034( 21) 0.000019( 34) 9 N 0.000265( 9) -0.000047( 22) 0.000090( 35) 10 H -0.000026( 10) -0.000004( 23) 0.000006( 36) 11 C 0.000000( 11) -0.000010( 24) -0.000024( 37) 12 H 0.000030( 12) 0.000053( 25) -0.000026( 38) 13 H 0.000027( 13) -0.000046( 26) -0.000008( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000264665 RMS 0.000073676 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1185577255 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 238.1185577255 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) = -286.631695536 A.U. after 10 cycles Convg = 0.1855D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10272 -14.35580 -10.27859 -10.22970 -10.19773 Alpha occ. eigenvalues -- -10.19238 -1.02260 -0.92966 -0.77865 -0.71530 Alpha occ. eigenvalues -- -0.60981 -0.58522 -0.49237 -0.49215 -0.43347 Alpha occ. eigenvalues -- -0.42161 -0.40124 -0.39251 -0.38278 -0.36126 Alpha occ. eigenvalues -- -0.32837 -0.24658 -0.23977 Alpha virt. eigenvalues -- 0.03914 0.07778 0.10786 0.11056 0.13263 Alpha virt. eigenvalues -- 0.14956 0.17613 0.18562 0.19333 0.24158 Alpha virt. eigenvalues -- 0.25566 0.30533 0.31499 0.42994 0.50067 Alpha virt. eigenvalues -- 0.53020 0.54942 0.58164 0.59361 0.62419 Alpha virt. eigenvalues -- 0.63170 0.65349 0.68896 0.70188 0.71895 Alpha virt. eigenvalues -- 0.77685 0.79294 0.81949 0.82481 0.85207 Alpha virt. eigenvalues -- 0.86266 0.87469 0.89762 0.93726 0.94691 Alpha virt. eigenvalues -- 0.94903 0.96277 1.05273 1.05840 1.09238 Alpha virt. eigenvalues -- 1.28157 1.32129 1.40067 1.42396 1.44680 Alpha virt. eigenvalues -- 1.60994 1.68611 1.70681 1.77140 1.80625 Alpha virt. eigenvalues -- 1.80689 1.81859 1.85193 1.90645 1.90973 Alpha virt. eigenvalues -- 1.94062 2.01958 2.03490 2.06364 2.07290 Alpha virt. eigenvalues -- 2.13131 2.17874 2.26201 2.38055 2.39871 Alpha virt. eigenvalues -- 2.42986 2.49542 2.53860 2.57168 2.66645 Alpha virt. eigenvalues -- 2.68976 2.70819 2.88712 3.02393 3.13378 Alpha virt. eigenvalues -- 3.92543 4.04698 4.14228 4.32087 4.49373 Alpha virt. eigenvalues -- 4.62987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290241 0.617158 0.334033 -0.024599 -0.040508 -0.024616 2 O 0.617158 8.052258 -0.080298 0.001000 0.003158 0.001015 3 C 0.334033 -0.080298 5.314940 0.365265 0.314104 0.365222 4 H -0.024599 0.001000 0.365265 0.542748 -0.030155 -0.028942 5 C -0.040508 0.003158 0.314104 -0.030155 5.067459 -0.030129 6 H -0.024616 0.001015 0.365222 -0.028942 -0.030129 0.542798 7 H 0.001891 -0.000045 -0.026856 -0.008001 0.378661 0.003238 8 H 0.001881 -0.000044 -0.026897 0.003255 0.378694 -0.008013 9 N 0.306472 -0.084798 -0.149645 0.001745 -0.027008 0.001780 10 H -0.014296 0.005054 0.010852 -0.000219 0.004004 -0.000218 11 C -0.036078 0.003544 -0.053202 0.003661 0.351044 0.003668 12 H 0.001032 -0.000030 0.001837 -0.000209 -0.031034 0.000253 13 H 0.001055 -0.000029 0.001796 0.000260 -0.031064 -0.000209 7 8 9 10 11 12 1 C 0.001891 0.001881 0.306472 -0.014296 -0.036078 0.001032 2 O -0.000045 -0.000044 -0.084798 0.005054 0.003544 -0.000030 3 C -0.026856 -0.026897 -0.149645 0.010852 -0.053202 0.001837 4 H -0.008001 0.003255 0.001745 -0.000219 0.003661 -0.000209 5 C 0.378661 0.378694 -0.027008 0.004004 0.351044 -0.031034 6 H 0.003238 -0.008013 0.001780 -0.000218 0.003668 0.000253 7 H 0.555970 -0.033425 0.001485 -0.000102 -0.031725 0.003353 8 H -0.033425 0.555975 0.001472 -0.000103 -0.031726 -0.007527 9 N 0.001485 0.001472 7.070942 0.291532 0.269405 -0.046332 10 H -0.000102 -0.000103 0.291532 0.408403 -0.028034 -0.000445 11 C -0.031725 -0.031726 0.269405 -0.028034 4.894061 0.382360 12 H 0.003353 -0.007527 -0.046332 -0.000445 0.382360 0.591549 13 H -0.007503 0.003371 -0.046392 -0.000449 0.382325 -0.050550 13 1 C 0.001055 2 O -0.000029 3 C 0.001796 4 H 0.000260 5 C -0.031064 6 H -0.000209 7 H -0.007503 8 H 0.003371 9 N -0.046392 10 H -0.000449 11 C 0.382325 12 H -0.050550 13 H 0.591693 Mulliken atomic charges: 1 1 C 0.586334 2 O -0.517942 3 C -0.371152 4 H 0.174192 5 C -0.307226 6 H 0.174153 7 H 0.163058 8 H 0.163085 9 N -0.590659 10 H 0.324022 11 C -0.109303 12 H 0.155742 13 H 0.155695 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.586334 2 O -0.517942 3 C -0.022807 4 H 0.000000 5 C 0.018917 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.266636 10 H 0.000000 11 C 0.202134 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.051685 2 O -0.817648 3 C -0.031629 4 H -0.008819 5 C 0.093442 6 H -0.008775 7 H -0.021502 8 H -0.021575 9 N -0.682054 10 H 0.186664 11 C 0.397950 12 H -0.068759 13 H -0.068980 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.051685 2 O -0.817648 3 C -0.049224 4 H 0.000000 5 C 0.050365 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.495390 10 H 0.000000 11 C 0.260211 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.3979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1722 Y= -0.6479 Z= 0.0017 Tot= 4.2222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2573 YY= -31.0221 ZZ= -34.9770 XY= -0.2540 XZ= -0.0013 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8385 YY= 5.3967 ZZ= 1.4418 XY= -0.2540 XZ= -0.0013 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2289 YYY= -10.6291 ZZZ= 0.0048 XYY= 3.9773 XXY= -2.0342 XXZ= -0.0021 XZZ= 1.0921 YZZ= 0.9593 YYZ= 0.0039 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.1588 YYYY= -200.9808 ZZZZ= -52.0834 XXXY= -0.6078 XXXZ= -0.0037 YYYX= -4.4600 YYYZ= -0.0063 ZZZX= 0.0051 ZZZY= -0.0032 XXYY= -100.1997 XXZZ= -70.2145 YYZZ= -43.6041 XXYZ= 0.0084 YYXZ= 0.0010 ZZXY= 0.3073 N-N= 2.381185577255D+02 E-N=-1.143897935953D+03 KE= 2.839489538614D+02 Exact polarizability: 56.997 3.324 49.738 0.000 0.000 35.837 Approx polarizability: 83.465 7.423 66.981 0.005 0.005 51.685 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003273199 -0.000866894 0.000213249 2 8 0.002712372 -0.000089398 -0.000081798 3 6 0.000108212 -0.000500072 -0.000085711 4 1 0.000009809 0.000062760 0.000043659 5 6 -0.000277286 -0.000107792 0.000013056 6 1 -0.000013389 0.000103969 -0.000034306 7 1 0.000059837 -0.000052827 -0.000232005 8 1 0.000071619 -0.000062682 0.000217975 9 7 0.001741787 0.001223038 -0.000045888 10 1 -0.000161212 -0.000046782 -0.000004431 11 6 -0.001307944 0.000125395 -0.000010059 12 1 0.000155738 0.000108170 0.000251907 13 1 0.000173658 0.000103115 -0.000245648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273199 RMS 0.000814330 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1185577255 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 238.1185577255 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) = -286.625899522 A.U. after 10 cycles Convg = 0.1849D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09839 -14.35506 -10.27578 -10.23639 -10.20507 Alpha occ. eigenvalues -- -10.19314 -1.01859 -0.92966 -0.78191 -0.71854 Alpha occ. eigenvalues -- -0.61430 -0.58518 -0.49707 -0.49494 -0.43172 Alpha occ. eigenvalues -- -0.42487 -0.40309 -0.39442 -0.38185 -0.36607 Alpha occ. eigenvalues -- -0.32986 -0.24538 -0.23527 Alpha virt. eigenvalues -- 0.04175 0.07212 0.09971 0.10966 0.12862 Alpha virt. eigenvalues -- 0.14344 0.17118 0.18126 0.18766 0.23447 Alpha virt. eigenvalues -- 0.25446 0.30200 0.31771 0.43036 0.49766 Alpha virt. eigenvalues -- 0.52515 0.54396 0.57752 0.59192 0.62485 Alpha virt. eigenvalues -- 0.62719 0.65138 0.69179 0.69919 0.71729 Alpha virt. eigenvalues -- 0.77553 0.79089 0.81478 0.82479 0.84279 Alpha virt. eigenvalues -- 0.86013 0.87610 0.89784 0.93038 0.94468 Alpha virt. eigenvalues -- 0.95032 0.95831 1.04920 1.06519 1.09927 Alpha virt. eigenvalues -- 1.28326 1.32198 1.40196 1.42363 1.44363 Alpha virt. eigenvalues -- 1.60811 1.68573 1.70586 1.76755 1.80940 Alpha virt. eigenvalues -- 1.81043 1.81948 1.85069 1.90456 1.90966 Alpha virt. eigenvalues -- 1.93757 2.01645 2.03273 2.06172 2.07362 Alpha virt. eigenvalues -- 2.12800 2.17754 2.25910 2.37866 2.39622 Alpha virt. eigenvalues -- 2.43054 2.49038 2.53725 2.56900 2.66432 Alpha virt. eigenvalues -- 2.69334 2.70584 2.88984 3.02901 3.13596 Alpha virt. eigenvalues -- 3.92547 4.05109 4.13841 4.31900 4.49013 Alpha virt. eigenvalues -- 4.62988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290514 0.620543 0.330449 -0.023714 -0.039248 -0.023729 2 O 0.620543 8.027657 -0.079760 0.000907 0.003149 0.000922 3 C 0.330449 -0.079760 5.321432 0.366099 0.311839 0.366058 4 H -0.023714 0.000907 0.366099 0.536720 -0.030814 -0.028100 5 C -0.039248 0.003149 0.311839 -0.030814 5.074954 -0.030787 6 H -0.023729 0.000922 0.366058 -0.028100 -0.030787 0.536752 7 H 0.001855 -0.000044 -0.026328 -0.008113 0.376020 0.003294 8 H 0.001844 -0.000044 -0.026366 0.003311 0.376061 -0.008124 9 N 0.298427 -0.084225 -0.152372 0.001752 -0.028450 0.001785 10 H -0.012773 0.005008 0.010771 -0.000215 0.004019 -0.000215 11 C -0.035726 0.003601 -0.053411 0.003648 0.351285 0.003656 12 H 0.001055 -0.000029 0.001751 -0.000215 -0.031286 0.000267 13 H 0.001082 -0.000028 0.001707 0.000274 -0.031313 -0.000216 7 8 9 10 11 12 1 C 0.001855 0.001844 0.298427 -0.012773 -0.035726 0.001055 2 O -0.000044 -0.000044 -0.084225 0.005008 0.003601 -0.000029 3 C -0.026328 -0.026366 -0.152372 0.010771 -0.053411 0.001751 4 H -0.008113 0.003311 0.001752 -0.000215 0.003648 -0.000215 5 C 0.376020 0.376061 -0.028450 0.004019 0.351285 -0.031286 6 H 0.003294 -0.008124 0.001785 -0.000215 0.003656 0.000267 7 H 0.572119 -0.035869 0.001478 -0.000099 -0.032199 0.003534 8 H -0.035869 0.572066 0.001465 -0.000099 -0.032195 -0.007893 9 N 0.001478 0.001465 7.076138 0.292059 0.277572 -0.047083 10 H -0.000099 -0.000099 0.292059 0.401932 -0.028430 -0.000383 11 C -0.032199 -0.032195 0.277572 -0.028430 4.887612 0.379283 12 H 0.003534 -0.007893 -0.047083 -0.000383 0.379283 0.609944 13 H -0.007866 0.003553 -0.047142 -0.000388 0.379248 -0.054284 13 1 C 0.001082 2 O -0.000028 3 C 0.001707 4 H 0.000274 5 C -0.031313 6 H -0.000216 7 H -0.007866 8 H 0.003553 9 N -0.047142 10 H -0.000388 11 C 0.379248 12 H -0.054284 13 H 0.610048 Mulliken atomic charges: 1 1 C 0.589423 2 O -0.497658 3 C -0.371869 4 H 0.178460 5 C -0.305430 6 H 0.178437 7 H 0.152220 8 H 0.152291 9 N -0.591403 10 H 0.328813 11 C -0.103944 12 H 0.145337 13 H 0.145324 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.589423 2 O -0.497658 3 C -0.014972 4 H 0.000000 5 C -0.000919 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.262590 10 H 0.000000 11 C 0.186717 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.049480 2 O -0.789638 3 C -0.034925 4 H -0.004705 5 C 0.098160 6 H -0.004651 7 H -0.031853 8 H -0.031890 9 N -0.689380 10 H 0.192298 11 C 0.410217 12 H -0.081458 13 H -0.081655 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.049480 2 O -0.789638 3 C -0.044282 4 H 0.000000 5 C 0.034418 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.497082 10 H 0.000000 11 C 0.247104 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.5916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6231 Y= -0.6162 Z= 0.0017 Tot= 3.6752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3602 YY= -31.0864 ZZ= -35.0705 XY= -0.2563 XZ= -0.0012 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8545 YY= 5.4193 ZZ= 1.4352 XY= -0.2563 XZ= -0.0012 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.9139 YYY= -10.5066 ZZZ= 0.0048 XYY= 4.7626 XXY= -2.0182 XXZ= -0.0023 XZZ= 1.5697 YZZ= 1.0417 YYZ= 0.0038 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.7908 YYYY= -200.9156 ZZZZ= -52.3992 XXXY= -0.6315 XXXZ= -0.0028 YYYX= -4.5023 YYYZ= -0.0073 ZZZX= 0.0054 ZZZY= -0.0025 XXYY= -101.0758 XXZZ= -70.8237 YYZZ= -43.7827 XXYZ= 0.0076 YYXZ= 0.0010 ZZXY= 0.3006 N-N= 2.381185577255D+02 E-N=-1.143831978948D+03 KE= 2.839455500740D+02 Exact polarizability: 57.325 3.260 49.645 0.000 0.000 36.005 Approx polarizability: 84.174 7.195 66.691 0.005 0.005 51.912 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003347455 0.000614550 0.000214572 2 8 -0.002755241 0.000179696 -0.000083804 3 6 -0.000050349 0.000278155 -0.000084211 4 1 0.000023880 -0.000086805 -0.000096801 5 6 0.000077462 -0.000076688 0.000013478 6 1 0.000001131 -0.000046371 0.000105606 7 1 -0.000062655 0.000043403 0.000142608 8 1 -0.000048834 0.000032149 -0.000156361 9 7 -0.001560301 -0.000694954 -0.000047865 10 1 0.000176904 -0.000012126 -0.000003739 11 6 0.001276719 -0.000125266 -0.000010668 12 1 -0.000222044 -0.000051518 -0.000154145 13 1 -0.000204128 -0.000054225 0.000161331 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347455 RMS 0.000787517 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1185577255 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 238.1185577255 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) = -286.629254030 A.U. after 9 cycles Convg = 0.5714D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10020 -14.35382 -10.27708 -10.23145 -10.20315 Alpha occ. eigenvalues -- -10.19552 -1.02017 -0.92855 -0.78141 -0.71674 Alpha occ. eigenvalues -- -0.61269 -0.58481 -0.49520 -0.49233 -0.43304 Alpha occ. eigenvalues -- -0.42387 -0.40235 -0.39395 -0.38340 -0.36452 Alpha occ. eigenvalues -- -0.33038 -0.24458 -0.23750 Alpha virt. eigenvalues -- 0.03999 0.07508 0.10288 0.11367 0.12960 Alpha virt. eigenvalues -- 0.14661 0.17203 0.18294 0.18960 0.23541 Alpha virt. eigenvalues -- 0.25467 0.30291 0.31637 0.43026 0.49855 Alpha virt. eigenvalues -- 0.52857 0.54739 0.57777 0.59155 0.62419 Alpha virt. eigenvalues -- 0.62725 0.65210 0.69070 0.70047 0.71697 Alpha virt. eigenvalues -- 0.77628 0.79320 0.81727 0.82486 0.84510 Alpha virt. eigenvalues -- 0.85991 0.87606 0.90008 0.93288 0.94525 Alpha virt. eigenvalues -- 0.94604 0.96270 1.05086 1.06206 1.09601 Alpha virt. eigenvalues -- 1.28267 1.32202 1.40137 1.42427 1.44535 Alpha virt. eigenvalues -- 1.60875 1.68533 1.70629 1.76911 1.80761 Alpha virt. eigenvalues -- 1.80861 1.81959 1.85075 1.90580 1.90904 Alpha virt. eigenvalues -- 1.93832 2.01746 2.03387 2.06142 2.07391 Alpha virt. eigenvalues -- 2.12932 2.17857 2.26025 2.37897 2.39710 Alpha virt. eigenvalues -- 2.43071 2.49218 2.53727 2.57020 2.66546 Alpha virt. eigenvalues -- 2.69146 2.70742 2.88900 3.02656 3.13516 Alpha virt. eigenvalues -- 3.92713 4.04917 4.13896 4.31977 4.49188 Alpha virt. eigenvalues -- 4.62878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286683 0.619239 0.329989 -0.023960 -0.040703 -0.023977 2 O 0.619239 8.040274 -0.080262 0.001065 0.003107 0.001080 3 C 0.329989 -0.080262 5.325078 0.364028 0.313251 0.363982 4 H -0.023960 0.001065 0.364028 0.548548 -0.030369 -0.029906 5 C -0.040703 0.003107 0.313251 -0.030369 5.072208 -0.030346 6 H -0.023977 0.001080 0.363982 -0.029906 -0.030346 0.548615 7 H 0.001890 -0.000044 -0.026816 -0.008258 0.376492 0.003353 8 H 0.001879 -0.000044 -0.026854 0.003370 0.376533 -0.008269 9 N 0.306817 -0.084544 -0.152015 0.001736 -0.027285 0.001770 10 H -0.013894 0.004705 0.010624 -0.000213 0.003973 -0.000212 11 C -0.035041 0.003591 -0.053444 0.003631 0.352069 0.003639 12 H 0.001020 -0.000030 0.001798 -0.000216 -0.031535 0.000269 13 H 0.001046 -0.000029 0.001754 0.000276 -0.031563 -0.000216 7 8 9 10 11 12 1 C 0.001890 0.001879 0.306817 -0.013894 -0.035041 0.001020 2 O -0.000044 -0.000044 -0.084544 0.004705 0.003591 -0.000030 3 C -0.026816 -0.026854 -0.152015 0.010624 -0.053444 0.001798 4 H -0.008258 0.003370 0.001736 -0.000213 0.003631 -0.000216 5 C 0.376492 0.376533 -0.027285 0.003973 0.352069 -0.031535 6 H 0.003353 -0.008269 0.001770 -0.000212 0.003639 0.000269 7 H 0.568977 -0.035388 0.001467 -0.000100 -0.031652 0.003422 8 H -0.035388 0.568935 0.001454 -0.000100 -0.031649 -0.007657 9 N 0.001467 0.001454 7.065672 0.294096 0.273540 -0.046322 10 H -0.000100 -0.000100 0.294096 0.396336 -0.027801 -0.000420 11 C -0.031652 -0.031649 0.273540 -0.027801 4.885835 0.381952 12 H 0.003422 -0.007657 -0.046322 -0.000420 0.381952 0.593803 13 H -0.007631 0.003441 -0.046382 -0.000423 0.381911 -0.051151 13 1 C 0.001046 2 O -0.000029 3 C 0.001754 4 H 0.000276 5 C -0.031563 6 H -0.000216 7 H -0.007631 8 H 0.003441 9 N -0.046382 10 H -0.000423 11 C 0.381911 12 H -0.051151 13 H 0.593948 Mulliken atomic charges: 1 1 C 0.589011 2 O -0.508110 3 C -0.371115 4 H 0.170267 5 C -0.305833 6 H 0.170218 7 H 0.154285 8 H 0.154348 9 N -0.590002 10 H 0.333429 11 C -0.106581 12 H 0.155065 13 H 0.155019 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.589011 2 O -0.508110 3 C -0.030631 4 H 0.000000 5 C 0.002800 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.256573 10 H 0.000000 11 C 0.203503 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050810 2 O -0.804979 3 C -0.029907 4 H -0.012639 5 C 0.096252 6 H -0.012604 7 H -0.029685 8 H -0.029729 9 N -0.686735 10 H 0.197969 11 C 0.402047 12 H -0.070289 13 H -0.070511 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050810 2 O -0.804979 3 C -0.055150 4 H 0.000000 5 C 0.036838 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.488766 10 H 0.000000 11 C 0.261246 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.5182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9140 Y= -0.8705 Z= 0.0017 Tot= 4.0096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3037 YY= -31.0697 ZZ= -35.0449 XY= -0.1739 XZ= -0.0012 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8309 YY= 5.4031 ZZ= 1.4279 XY= -0.1739 XZ= -0.0012 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.6346 YYY= -11.6766 ZZZ= 0.0049 XYY= 4.3424 XXY= -2.4807 XXZ= -0.0023 XZZ= 1.2988 YZZ= 0.7769 YYZ= 0.0039 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.4756 YYYY= -201.1002 ZZZZ= -52.3138 XXXY= -0.1094 XXXZ= -0.0027 YYYX= -4.2260 YYYZ= -0.0064 ZZZX= 0.0049 ZZZY= -0.0031 XXYY= -100.5587 XXZZ= -70.5131 YYZZ= -43.8179 XXYZ= 0.0080 YYXZ= 0.0013 ZZXY= 0.4405 N-N= 2.381185577255D+02 E-N=-1.143858135878D+03 KE= 2.839459553726D+02 Exact polarizability: 57.189 3.338 49.640 0.000 0.000 35.960 Approx polarizability: 83.936 7.436 66.821 0.005 0.005 51.855 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445860 -0.002326772 0.000212779 2 8 0.000193878 0.001124768 -0.000082666 3 6 -0.000288263 0.000227750 -0.000084311 4 1 0.000055195 -0.000013534 0.000136135 5 6 0.000027582 -0.000169754 0.000013289 6 1 0.000032954 0.000028112 -0.000127270 7 1 -0.000057497 -0.000018942 0.000062907 8 1 -0.000043860 -0.000029471 -0.000076771 9 7 0.000561500 0.001634306 -0.000045158 10 1 -0.000023702 -0.000314459 -0.000004994 11 6 -0.000191565 -0.000281959 -0.000010551 12 1 0.000081113 0.000072169 0.000225383 13 1 0.000098526 0.000067786 -0.000218772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326772 RMS 0.000519473 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1185577255 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 238.1185577255 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) = -286.628314368 A.U. after 9 cycles Convg = 0.4966D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10089 -14.35704 -10.27729 -10.23465 -10.19966 Alpha occ. eigenvalues -- -10.19002 -1.02100 -0.93079 -0.77915 -0.71715 Alpha occ. eigenvalues -- -0.61141 -0.58558 -0.49475 -0.49426 -0.43213 Alpha occ. eigenvalues -- -0.42256 -0.40155 -0.39291 -0.38173 -0.36281 Alpha occ. eigenvalues -- -0.32791 -0.24742 -0.23754 Alpha virt. eigenvalues -- 0.04087 0.07446 0.10458 0.10668 0.13170 Alpha virt. eigenvalues -- 0.14648 0.17513 0.18405 0.19156 0.24064 Alpha virt. eigenvalues -- 0.25554 0.30449 0.31620 0.43003 0.49982 Alpha virt. eigenvalues -- 0.52670 0.54593 0.58154 0.59407 0.62478 Alpha virt. eigenvalues -- 0.63166 0.65273 0.69009 0.70059 0.71914 Alpha virt. eigenvalues -- 0.77612 0.79070 0.81675 0.82497 0.84974 Alpha virt. eigenvalues -- 0.86304 0.87449 0.89539 0.93511 0.94638 Alpha virt. eigenvalues -- 0.95296 0.95835 1.05105 1.06152 1.09565 Alpha virt. eigenvalues -- 1.28218 1.32123 1.40134 1.42324 1.44507 Alpha virt. eigenvalues -- 1.60932 1.68653 1.70640 1.76992 1.80806 Alpha virt. eigenvalues -- 1.80872 1.81851 1.85177 1.90522 1.91031 Alpha virt. eigenvalues -- 1.93983 2.01857 2.03378 2.06390 2.07261 Alpha virt. eigenvalues -- 2.12999 2.17768 2.26084 2.38038 2.39768 Alpha virt. eigenvalues -- 2.42968 2.49363 2.53858 2.57045 2.66535 Alpha virt. eigenvalues -- 2.69164 2.70657 2.88800 3.02636 3.13458 Alpha virt. eigenvalues -- 3.92377 4.04893 4.14172 4.32007 4.49202 Alpha virt. eigenvalues -- 4.63093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.294072 0.618582 0.334336 -0.024336 -0.039051 -0.024352 2 O 0.618582 8.039574 -0.079832 0.000847 0.003201 0.000862 3 C 0.334336 -0.079832 5.311490 0.367229 0.312847 0.367190 4 H -0.024336 0.000847 0.367229 0.531056 -0.030591 -0.027163 5 C -0.039051 0.003201 0.312847 -0.030591 5.070195 -0.030561 6 H -0.024352 0.000862 0.367190 -0.027163 -0.030561 0.531072 7 H 0.001857 -0.000045 -0.026385 -0.007859 0.378240 0.003179 8 H 0.001847 -0.000045 -0.026425 0.003196 0.378274 -0.007869 9 N 0.297995 -0.084500 -0.149947 0.001760 -0.028172 0.001793 10 H -0.013131 0.005370 0.011001 -0.000222 0.004051 -0.000221 11 C -0.036770 0.003554 -0.053151 0.003677 0.349980 0.003684 12 H 0.001067 -0.000029 0.001792 -0.000208 -0.030774 0.000251 13 H 0.001092 -0.000028 0.001750 0.000258 -0.030803 -0.000209 7 8 9 10 11 12 1 C 0.001857 0.001847 0.297995 -0.013131 -0.036770 0.001067 2 O -0.000045 -0.000045 -0.084500 0.005370 0.003554 -0.000029 3 C -0.026385 -0.026425 -0.149947 0.011001 -0.053151 0.001792 4 H -0.007859 0.003196 0.001760 -0.000222 0.003677 -0.000208 5 C 0.378240 0.378274 -0.028172 0.004051 0.349980 -0.030774 6 H 0.003179 -0.007869 0.001793 -0.000221 0.003684 0.000251 7 H 0.559023 -0.033893 0.001498 -0.000102 -0.032261 0.003464 8 H -0.033893 0.559018 0.001484 -0.000102 -0.032259 -0.007763 9 N 0.001498 0.001484 7.081531 0.289288 0.273557 -0.047094 10 H -0.000102 -0.000102 0.289288 0.414259 -0.028668 -0.000409 11 C -0.032261 -0.032259 0.273557 -0.028668 4.895841 0.379742 12 H 0.003464 -0.007763 -0.047094 -0.000409 0.379742 0.607575 13 H -0.007738 0.003482 -0.047154 -0.000414 0.379712 -0.053646 13 1 C 0.001092 2 O -0.000028 3 C 0.001750 4 H 0.000258 5 C -0.030803 6 H -0.000209 7 H -0.007738 8 H 0.003482 9 N -0.047154 10 H -0.000414 11 C 0.379712 12 H -0.053646 13 H 0.607678 Mulliken atomic charges: 1 1 C 0.586793 2 O -0.507511 3 C -0.371894 4 H 0.182356 5 C -0.306836 6 H 0.182344 7 H 0.161021 8 H 0.161055 9 N -0.592039 10 H 0.319300 11 C -0.106638 12 H 0.146033 13 H 0.146019 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.586793 2 O -0.507511 3 C -0.007195 4 H 0.000000 5 C 0.015240 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.272740 10 H 0.000000 11 C 0.185414 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050322 2 O -0.802323 3 C -0.036575 4 H -0.000924 5 C 0.095292 6 H -0.000860 7 H -0.023632 8 H -0.023698 9 N -0.684608 10 H 0.180846 11 C 0.406092 12 H -0.079868 13 H -0.080064 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050322 2 O -0.802323 3 C -0.038359 4 H 0.000000 5 C 0.047961 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.503762 10 H 0.000000 11 C 0.246159 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.4719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8823 Y= -0.3932 Z= 0.0017 Tot= 3.9022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3124 YY= -31.0411 ZZ= -35.0025 XY= -0.3359 XZ= -0.0013 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8604 YY= 5.4109 ZZ= 1.4495 XY= -0.3359 XZ= -0.0013 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.5140 YYY= -9.4561 ZZZ= 0.0048 XYY= 4.3949 XXY= -1.5714 XXZ= -0.0021 XZZ= 1.3614 YZZ= 1.2236 YYZ= 0.0038 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.4563 YYYY= -200.8197 ZZZZ= -52.1682 XXXY= -1.1290 XXXZ= -0.0039 YYYX= -4.7332 YYYZ= -0.0071 ZZZX= 0.0056 ZZZY= -0.0026 XXYY= -100.7159 XXZZ= -70.5219 YYZZ= -43.5709 XXYZ= 0.0079 YYXZ= 0.0007 ZZXY= 0.1676 N-N= 2.381185577255D+02 E-N=-1.143871637088D+03 KE= 2.839485600830D+02 Exact polarizability: 57.125 3.245 49.754 0.000 0.000 35.882 Approx polarizability: 83.687 7.181 66.870 0.005 0.005 51.742 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000542552 0.002071745 0.000215066 2 8 -0.000285058 -0.001029843 -0.000082949 3 6 0.000333485 -0.000465196 -0.000085595 4 1 -0.000020062 0.000004531 -0.000184245 5 6 -0.000230351 -0.000002610 0.000013262 6 1 -0.000043769 0.000044585 0.000193520 7 1 0.000066243 0.000011796 -0.000155426 8 1 0.000078149 0.000001202 0.000141490 9 7 -0.000382538 -0.001092331 -0.000048631 10 1 0.000045532 0.000227856 -0.000003157 11 6 0.000145279 0.000271951 -0.000010145 12 1 -0.000133930 -0.000020165 -0.000124493 13 1 -0.000115532 -0.000023521 0.000131303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071745 RMS 0.000448822 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1185577255 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 238.1185577255 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) = -286.628758377 A.U. after 8 cycles Convg = 0.5254D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10054 -14.35542 -10.27719 -10.23305 -10.20140 Alpha occ. eigenvalues -- -10.19277 -1.02058 -0.92966 -0.78026 -0.71693 Alpha occ. eigenvalues -- -0.61205 -0.58520 -0.49480 -0.49340 -0.43258 Alpha occ. eigenvalues -- -0.42324 -0.40194 -0.39341 -0.38258 -0.36370 Alpha occ. eigenvalues -- -0.32918 -0.24600 -0.23752 Alpha virt. eigenvalues -- 0.04044 0.07501 0.10379 0.11025 0.13054 Alpha virt. eigenvalues -- 0.14643 0.17349 0.18364 0.19042 0.23802 Alpha virt. eigenvalues -- 0.25507 0.30370 0.31629 0.43014 0.49919 Alpha virt. eigenvalues -- 0.52770 0.54670 0.57965 0.59280 0.62448 Alpha virt. eigenvalues -- 0.62942 0.65239 0.69039 0.70055 0.71806 Alpha virt. eigenvalues -- 0.77620 0.79193 0.81711 0.82500 0.84741 Alpha virt. eigenvalues -- 0.86126 0.87542 0.89771 0.93394 0.94561 Alpha virt. eigenvalues -- 0.94967 0.96052 1.05095 1.06180 1.09583 Alpha virt. eigenvalues -- 1.28243 1.32162 1.40136 1.42375 1.44521 Alpha virt. eigenvalues -- 1.60903 1.68592 1.70636 1.76953 1.80783 Alpha virt. eigenvalues -- 1.80868 1.81905 1.85125 1.90552 1.90968 Alpha virt. eigenvalues -- 1.93908 2.01802 2.03381 2.06266 2.07326 Alpha virt. eigenvalues -- 2.12965 2.17813 2.26054 2.37967 2.39740 Alpha virt. eigenvalues -- 2.43019 2.49289 2.53792 2.57034 2.66539 Alpha virt. eigenvalues -- 2.69154 2.70699 2.88849 3.02646 3.13487 Alpha virt. eigenvalues -- 3.92546 4.04905 4.14035 4.31992 4.49195 Alpha virt. eigenvalues -- 4.62985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290276 0.618887 0.332288 -0.024657 -0.039888 -0.023669 2 O 0.618887 8.039938 -0.080035 0.000973 0.003154 0.000949 3 C 0.332288 -0.080035 5.318089 0.364326 0.313116 0.366890 4 H -0.024657 0.000973 0.364326 0.549486 -0.031188 -0.028514 5 C -0.039888 0.003154 0.313116 -0.031188 5.071059 -0.029766 6 H -0.023669 0.000949 0.366890 -0.028514 -0.029766 0.530180 7 H 0.001937 -0.000045 -0.027172 -0.008271 0.375885 0.003262 8 H 0.001800 -0.000043 -0.026072 0.003285 0.378808 -0.007857 9 N 0.302427 -0.084509 -0.150997 0.001818 -0.027729 0.001713 10 H -0.013525 0.005031 0.010811 -0.000222 0.004011 -0.000212 11 C -0.035895 0.003572 -0.053312 0.003757 0.351203 0.003561 12 H 0.001102 -0.000029 0.001687 -0.000212 -0.030550 0.000255 13 H 0.001008 -0.000029 0.001862 0.000272 -0.031807 -0.000213 7 8 9 10 11 12 1 C 0.001937 0.001800 0.302427 -0.013525 -0.035895 0.001102 2 O -0.000045 -0.000043 -0.084509 0.005031 0.003572 -0.000029 3 C -0.027172 -0.026072 -0.150997 0.010811 -0.053312 0.001687 4 H -0.008271 0.003285 0.001818 -0.000222 0.003757 -0.000212 5 C 0.375885 0.378808 -0.027729 0.004011 0.351203 -0.030550 6 H 0.003262 -0.007857 0.001713 -0.000212 0.003561 0.000255 7 H 0.573987 -0.034629 0.001528 -0.000103 -0.032559 0.003441 8 H -0.034629 0.554080 0.001424 -0.000099 -0.031365 -0.007517 9 N 0.001528 0.001424 7.073505 0.291806 0.273559 -0.045961 10 H -0.000103 -0.000099 0.291806 0.405149 -0.028232 -0.000413 11 C -0.032559 -0.031365 0.273559 -0.028232 4.890710 0.382665 12 H 0.003441 -0.007517 -0.045961 -0.000413 0.382665 0.590203 13 H -0.007879 0.003463 -0.047523 -0.000421 0.378918 -0.052388 13 1 C 0.001008 2 O -0.000029 3 C 0.001862 4 H 0.000272 5 C -0.031807 6 H -0.000213 7 H -0.007879 8 H 0.003463 9 N -0.047523 10 H -0.000421 11 C 0.378918 12 H -0.052388 13 H 0.611434 Mulliken atomic charges: 1 1 C 0.587909 2 O -0.507815 3 C -0.371483 4 H 0.169146 5 C -0.306309 6 H 0.183421 7 H 0.150619 8 H 0.164720 9 N -0.591062 10 H 0.326418 11 C -0.106582 12 H 0.157716 13 H 0.143302 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.587909 2 O -0.507815 3 C -0.018916 4 H 0.000000 5 C 0.009030 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.264644 10 H 0.000000 11 C 0.194436 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050648 2 O -0.803663 3 C -0.033237 4 H -0.012071 5 C 0.095793 6 H -0.001455 7 H -0.031830 8 H -0.021558 9 N -0.685810 10 H 0.189489 11 C 0.404126 12 H -0.069125 13 H -0.081308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050648 2 O -0.803663 3 C -0.046763 4 H 0.000000 5 C 0.042405 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.496321 10 H 0.000000 11 C 0.253693 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.4950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8978 Y= -0.6321 Z= -0.1709 Tot= 3.9525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3084 YY= -31.0545 ZZ= -35.0242 XY= -0.2551 XZ= 0.1177 YZ= -0.0567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8460 YY= 5.4079 ZZ= 1.4382 XY= -0.2551 XZ= 0.1177 YZ= -0.0567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.5725 YYY= -10.5686 ZZZ= -0.3392 XYY= 4.3697 XXY= -2.0266 XXZ= -0.4578 XZZ= 1.3309 YZZ= 1.0003 YYZ= -0.3496 XYZ= -0.0383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.4703 YYYY= -200.9491 ZZZZ= -52.2435 XXXY= -0.6187 XXXZ= 0.6370 YYYX= -4.4809 YYYZ= -0.2826 ZZZX= 0.3247 ZZZY= -0.1357 XXYY= -100.6371 XXZZ= -70.5192 YYZZ= -43.6953 XXYZ= -0.0035 YYXZ= 0.2472 ZZXY= 0.3031 N-N= 2.381185577255D+02 E-N=-1.143864839579D+03 KE= 2.839472227142D+02 Exact polarizability: 57.157 3.292 49.691 -0.084 0.039 35.921 Approx polarizability: 83.810 7.308 66.834 -0.101 0.053 51.799 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044766 -0.000128649 -0.000232510 2 8 -0.000047769 0.000046476 0.000662114 3 6 0.000024922 -0.000118111 -0.000322231 4 1 0.000067062 0.000099782 0.000033709 5 6 -0.000096497 -0.000093782 -0.000268736 6 1 -0.000056778 -0.000078479 0.000083465 7 1 -0.000115965 0.000061420 0.000064579 8 1 0.000133951 -0.000080906 0.000133382 9 7 0.000095802 0.000262552 0.000826412 10 1 0.000004879 -0.000026652 -0.000637966 11 6 -0.000016639 0.000003870 -0.000731920 12 1 0.000078177 0.000141360 0.000235697 13 1 -0.000115911 -0.000088880 0.000154004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826412 RMS 0.000260733 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1185577255 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 238.1185577255 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) = -286.628760842 A.U. after 8 cycles Convg = 0.5039D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10054 -14.35542 -10.27719 -10.23304 -10.20140 Alpha occ. eigenvalues -- -10.19276 -1.02058 -0.92966 -0.78026 -0.71693 Alpha occ. eigenvalues -- -0.61205 -0.58520 -0.49475 -0.49343 -0.43258 Alpha occ. eigenvalues -- -0.42323 -0.40194 -0.39342 -0.38258 -0.36370 Alpha occ. eigenvalues -- -0.32918 -0.24600 -0.23752 Alpha virt. eigenvalues -- 0.04044 0.07500 0.10379 0.11026 0.13055 Alpha virt. eigenvalues -- 0.14644 0.17349 0.18366 0.19043 0.23802 Alpha virt. eigenvalues -- 0.25508 0.30370 0.31629 0.43014 0.49919 Alpha virt. eigenvalues -- 0.52770 0.54670 0.57964 0.59280 0.62449 Alpha virt. eigenvalues -- 0.62942 0.65239 0.69039 0.70056 0.71805 Alpha virt. eigenvalues -- 0.77620 0.79193 0.81717 0.82494 0.84742 Alpha virt. eigenvalues -- 0.86127 0.87541 0.89771 0.93391 0.94573 Alpha virt. eigenvalues -- 0.94961 0.96051 1.05094 1.06181 1.09583 Alpha virt. eigenvalues -- 1.28243 1.32162 1.40137 1.42374 1.44522 Alpha virt. eigenvalues -- 1.60903 1.68592 1.70635 1.76953 1.80784 Alpha virt. eigenvalues -- 1.80866 1.81905 1.85126 1.90552 1.90968 Alpha virt. eigenvalues -- 1.93908 2.01803 2.03381 2.06267 2.07325 Alpha virt. eigenvalues -- 2.12965 2.17813 2.26055 2.37967 2.39740 Alpha virt. eigenvalues -- 2.43019 2.49290 2.53792 2.57034 2.66539 Alpha virt. eigenvalues -- 2.69154 2.70699 2.88849 3.02646 3.13487 Alpha virt. eigenvalues -- 3.92546 4.04905 4.14035 4.31992 4.49195 Alpha virt. eigenvalues -- 4.62985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290318 0.618887 0.332288 -0.023653 -0.039888 -0.024674 2 O 0.618887 8.039930 -0.080035 0.000934 0.003154 0.000988 3 C 0.332288 -0.080035 5.318084 0.366934 0.313110 0.364286 4 H -0.023653 0.000934 0.366934 0.530119 -0.029792 -0.028511 5 C -0.039888 0.003154 0.313110 -0.029792 5.071072 -0.031161 6 H -0.024674 0.000988 0.364286 -0.028511 -0.031161 0.549506 7 H 0.001811 -0.000043 -0.026033 -0.007846 0.378768 0.003268 8 H 0.001927 -0.000045 -0.027212 0.003279 0.375920 -0.008282 9 N 0.302415 -0.084512 -0.150998 0.001680 -0.027731 0.001853 10 H -0.013526 0.005031 0.010811 -0.000213 0.004011 -0.000221 11 C -0.035895 0.003572 -0.053307 0.003553 0.351203 0.003764 12 H 0.000983 -0.000030 0.001905 -0.000212 -0.031778 0.000265 13 H 0.001127 -0.000028 0.001645 0.000262 -0.030579 -0.000212 7 8 9 10 11 12 1 C 0.001811 0.001927 0.302415 -0.013526 -0.035895 0.000983 2 O -0.000043 -0.000045 -0.084512 0.005031 0.003572 -0.000030 3 C -0.026033 -0.027212 -0.150998 0.010811 -0.053307 0.001905 4 H -0.007846 0.003279 0.001680 -0.000213 0.003553 -0.000212 5 C 0.378768 0.375920 -0.027731 0.004011 0.351203 -0.031778 6 H 0.003268 -0.008282 0.001853 -0.000221 0.003764 0.000265 7 H 0.554133 -0.034634 0.001437 -0.000098 -0.031366 0.003445 8 H -0.034634 0.573993 0.001515 -0.000103 -0.032557 -0.007905 9 N 0.001437 0.001515 7.073548 0.291807 0.273550 -0.047461 10 H -0.000098 -0.000103 0.291807 0.405141 -0.028231 -0.000416 11 C -0.031366 -0.032557 0.273550 -0.028231 4.890702 0.378961 12 H 0.003445 -0.007905 -0.047461 -0.000416 0.378961 0.611274 13 H -0.007492 0.003460 -0.046019 -0.000417 0.382636 -0.052382 13 1 C 0.001127 2 O -0.000028 3 C 0.001645 4 H 0.000262 5 C -0.030579 6 H -0.000212 7 H -0.007492 8 H 0.003460 9 N -0.046019 10 H -0.000417 11 C 0.382636 12 H -0.052382 13 H 0.590293 Mulliken atomic charges: 1 1 C 0.587879 2 O -0.507803 3 C -0.371477 4 H 0.183466 5 C -0.306309 6 H 0.169131 7 H 0.164651 8 H 0.150647 9 N -0.591084 10 H 0.326425 11 C -0.106585 12 H 0.143352 13 H 0.157706 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.587879 2 O -0.507803 3 C -0.018880 4 H 0.000000 5 C 0.008989 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.264659 10 H 0.000000 11 C 0.194473 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050631 2 O -0.803653 3 C -0.033240 4 H -0.001490 5 C 0.095801 6 H -0.012008 7 H -0.021522 8 H -0.031905 9 N -0.685826 10 H 0.189494 11 C 0.404109 12 H -0.081077 13 H -0.069313 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050631 2 O -0.803653 3 C -0.046738 4 H 0.000000 5 C 0.042374 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.496332 10 H 0.000000 11 C 0.253720 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.4948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8978 Y= -0.6321 Z= 0.1742 Tot= 3.9526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3084 YY= -31.0545 ZZ= -35.0239 XY= -0.2551 XZ= -0.1202 YZ= 0.0515 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8461 YY= 5.4077 ZZ= 1.4384 XY= -0.2551 XZ= -0.1202 YZ= 0.0515 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.5723 YYY= -10.5688 ZZZ= 0.3489 XYY= 4.3696 XXY= -2.0263 XXZ= 0.4534 XZZ= 1.3310 YZZ= 0.9999 YYZ= 0.3573 XYZ= 0.0325 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.4694 YYYY= -200.9504 ZZZZ= -52.2421 XXXY= -0.6202 XXXZ= -0.6435 YYYX= -4.4820 YYYZ= 0.2691 ZZZX= -0.3142 ZZZY= 0.1300 XXYY= -100.6373 XXZZ= -70.5193 YYZZ= -43.6942 XXYZ= 0.0194 YYXZ= -0.2452 ZZXY= 0.3047 N-N= 2.381185577255D+02 E-N=-1.143864903796D+03 KE= 2.839472293863D+02 Exact polarizability: 57.157 3.292 49.691 0.084 -0.040 35.921 Approx polarizability: 83.809 7.308 66.834 0.111 -0.043 51.798 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044451 -0.000127704 0.000660359 2 8 -0.000046916 0.000046570 -0.000827726 3 6 0.000025488 -0.000119174 0.000152233 4 1 -0.000033857 -0.000119014 -0.000075200 5 6 -0.000097087 -0.000093443 0.000295406 6 1 0.000044017 0.000140874 -0.000023742 7 1 0.000121269 -0.000070360 -0.000146038 8 1 -0.000103135 0.000050882 -0.000079837 9 7 0.000096830 0.000260664 -0.000920205 10 1 0.000005098 -0.000026127 0.000629801 11 6 -0.000018337 0.000004450 0.000711106 12 1 -0.000133840 -0.000085034 -0.000145534 13 1 0.000096018 0.000137416 -0.000230623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920205 RMS 0.000292921 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.9886243149D-04 Isotropic polarizability= 47.59 Bohr**3. 1 2 3 1 0.571575D+02 2 0.329195D+01 0.496923D+02 3 -0.117655D-03 -0.206573D-03 0.359200D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.1453639487D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 31 D= 5.4048001155D-04 Max difference in off-diagonal hyperpolarizabilities= 5.4377922626D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 -0.866712D+02 K= 2 block: 1 2 1 0.168694D+02 2 0.247677D+02 -0.301331D+02 K= 3 block: 1 2 3 1 0.528964D-01 2 -0.606402D-01 -0.244406D-01 3 -0.442622D+02 0.208144D+02 0.110411D+00 Full mass-weighted force constant matrix: Low frequencies --- -133.0509 -0.0008 -0.0005 0.0000 15.8712 20.2442 Low frequencies --- 23.6593 118.9565 465.4976 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.5616230 4.2879266 18.9965162 Diagonal vibrational hyperpolarizability: -8.3758094 3.7607328 0.3142598 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 -- -132.9924 118.9254 465.4966 Red. masses -- 1.6764 3.7568 5.3730 Frc consts -- 0.0175 0.0313 0.6860 IR Inten -- 2.6363 0.9666 10.5090 Raman Activ -- 0.0908 0.4712 1.9434 Depolar (P) -- 0.7500 0.7500 0.5196 Depolar (U) -- 0.8571 0.8571 0.6839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.05 -0.18 0.00 2 8 0.00 0.00 -0.02 0.00 0.00 0.23 -0.05 0.39 0.00 3 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.13 -0.21 0.00 4 1 -0.09 -0.19 0.27 0.11 0.18 -0.32 0.30 -0.27 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 0.10 0.11 0.08 0.00 6 1 0.09 0.18 0.27 -0.11 -0.18 -0.32 0.30 -0.26 0.01 7 1 -0.24 0.15 -0.35 0.16 0.02 0.19 0.17 0.16 0.00 8 1 0.24 -0.15 -0.35 -0.16 -0.02 0.19 0.16 0.16 0.00 9 7 0.00 0.00 -0.09 0.00 0.00 -0.32 -0.07 -0.22 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 0.00 -0.26 -0.30 0.01 11 6 0.00 0.00 0.13 0.00 0.00 0.13 -0.09 0.06 0.00 12 1 -0.17 -0.16 0.31 -0.29 -0.05 0.32 -0.16 0.13 0.00 13 1 0.17 0.16 0.31 0.29 0.05 0.32 -0.16 0.13 0.00 4 5 6 A A A Frequencies -- 477.8651 592.4851 637.5970 Red. masses -- 1.1535 2.1919 6.6375 Frc consts -- 0.1552 0.4533 1.5898 IR Inten -- 70.2907 58.0808 11.8696 Raman Activ -- 4.9246 0.1797 3.3511 Depolar (P) -- 0.7500 0.7498 0.3653 Depolar (U) -- 0.8571 0.8570 0.5352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.26 0.28 -0.11 0.00 2 8 0.00 0.00 -0.02 0.00 0.00 -0.12 0.35 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.06 -0.17 -0.22 0.00 4 1 -0.04 0.24 -0.16 -0.08 0.40 -0.20 -0.24 -0.16 -0.02 5 6 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.34 0.06 0.00 6 1 0.04 -0.24 -0.16 0.08 -0.40 -0.20 -0.23 -0.16 0.02 7 1 -0.04 0.03 -0.05 -0.07 -0.02 -0.05 -0.30 0.11 0.01 8 1 0.04 -0.03 -0.05 0.07 0.02 -0.05 -0.30 0.11 -0.01 9 7 0.00 0.00 0.01 0.00 0.00 -0.11 0.01 0.04 0.00 10 1 0.00 0.00 -0.90 0.00 0.00 0.69 -0.36 -0.12 0.00 11 6 0.00 0.00 0.02 0.00 0.00 -0.03 -0.12 0.18 0.00 12 1 -0.01 -0.03 0.04 -0.01 0.01 -0.02 -0.05 0.10 0.01 13 1 0.01 0.03 0.04 0.01 -0.01 -0.02 -0.05 0.10 -0.01 7 8 9 A A A Frequencies -- 735.1672 791.3490 870.1548 Red. masses -- 6.5372 1.1726 5.1631 Frc consts -- 2.0817 0.4327 2.3033 IR Inten -- 1.3436 2.7019 3.2972 Raman Activ -- 5.4257 0.5531 13.7725 Depolar (P) -- 0.5638 0.7500 0.0919 Depolar (U) -- 0.7210 0.8571 0.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.00 0.00 0.00 -0.07 0.10 -0.08 0.00 2 8 0.16 0.06 0.00 0.00 0.00 0.02 0.13 0.03 0.00 3 6 0.20 -0.02 0.00 0.00 0.00 0.04 -0.02 0.42 0.00 4 1 0.06 0.04 0.01 0.25 0.17 -0.15 -0.11 0.43 0.02 5 6 0.14 -0.26 0.00 0.00 0.00 0.09 -0.02 0.10 0.00 6 1 0.06 0.03 -0.01 -0.25 -0.17 -0.15 -0.11 0.44 -0.02 7 1 0.20 -0.11 -0.02 -0.40 0.23 -0.26 -0.10 0.01 -0.01 8 1 0.21 -0.12 0.01 0.40 -0.23 -0.26 -0.10 0.01 0.01 9 7 -0.24 0.24 0.00 0.00 0.00 0.00 -0.02 -0.30 0.00 10 1 -0.20 0.26 0.00 0.00 0.00 0.04 -0.08 -0.33 0.00 11 6 -0.35 -0.21 0.00 0.00 0.00 0.02 -0.13 -0.17 0.00 12 1 -0.31 -0.23 -0.02 0.07 0.26 -0.15 -0.21 -0.08 0.00 13 1 -0.31 -0.24 0.02 -0.07 -0.26 -0.15 -0.21 -0.08 0.01 10 11 12 A A A Frequencies -- 918.8477 933.2100 1022.1057 Red. masses -- 2.6708 1.3576 2.3601 Frc consts -- 1.3286 0.6966 1.4527 IR Inten -- 1.3063 2.6363 10.2689 Raman Activ -- 4.6090 0.1357 3.9654 Depolar (P) -- 0.0847 0.7487 0.7213 Depolar (U) -- 0.1561 0.8563 0.8381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.00 0.00 -0.10 -0.01 -0.07 0.00 2 8 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.03 0.00 3 6 0.14 -0.05 0.00 0.00 0.00 0.11 0.18 0.11 0.00 4 1 0.37 -0.12 -0.01 0.24 0.28 -0.15 0.34 0.03 0.02 5 6 -0.20 0.20 0.00 0.00 0.00 -0.02 -0.16 -0.12 0.00 6 1 0.37 -0.12 0.01 -0.23 -0.28 -0.15 0.34 0.03 -0.02 7 1 -0.13 0.26 0.02 -0.11 -0.33 0.04 -0.30 -0.34 0.00 8 1 -0.13 0.26 -0.02 0.11 0.33 0.04 -0.29 -0.34 -0.01 9 7 0.07 0.05 0.00 0.00 0.00 0.04 -0.09 0.03 0.00 10 1 0.33 0.16 0.00 0.00 0.00 0.05 -0.42 -0.11 0.00 11 6 -0.05 -0.20 0.00 0.00 0.00 -0.09 0.12 0.08 0.00 12 1 0.09 -0.33 -0.01 -0.15 -0.39 0.19 0.17 -0.02 0.02 13 1 0.08 -0.33 0.01 0.15 0.39 0.19 0.17 -0.02 -0.02 13 14 15 A A A Frequencies -- 1099.4632 1101.3037 1205.1031 Red. masses -- 2.5422 1.7401 1.2359 Frc consts -- 1.8106 1.2435 1.0575 IR Inten -- 17.1640 0.0018 1.0060 Raman Activ -- 3.7654 0.1458 0.1477 Depolar (P) -- 0.7050 0.7500 0.7500 Depolar (U) -- 0.8270 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.00 0.00 0.00 -0.13 0.00 0.00 -0.05 2 8 -0.03 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.01 3 6 0.11 0.01 0.00 0.00 0.00 0.14 0.00 0.00 0.00 4 1 0.12 0.01 0.00 -0.23 0.39 -0.07 -0.45 0.15 0.02 5 6 -0.09 -0.14 0.00 0.00 0.00 -0.12 0.00 0.00 0.07 6 1 0.12 0.01 0.00 0.23 -0.39 -0.07 0.45 -0.15 0.02 7 1 -0.10 -0.12 -0.01 0.35 0.01 0.09 0.00 0.27 -0.04 8 1 -0.09 -0.12 0.01 -0.35 -0.02 0.09 0.00 -0.27 -0.03 9 7 0.17 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 10 1 0.64 0.10 0.00 0.00 0.00 0.05 0.00 0.00 0.04 11 6 -0.17 0.14 0.00 0.00 0.00 0.11 0.00 0.00 -0.10 12 1 -0.30 0.30 0.00 0.21 0.25 -0.13 -0.42 0.04 0.10 13 1 -0.30 0.31 0.00 -0.21 -0.25 -0.13 0.42 -0.04 0.09 16 17 18 A A A Frequencies -- 1252.6096 1283.1241 1285.8622 Red. masses -- 1.1226 1.6910 1.1025 Frc consts -- 1.0377 1.6403 1.0740 IR Inten -- 0.1705 48.7546 3.2668 Raman Activ -- 16.0399 8.0598 9.2640 Depolar (P) -- 0.7500 0.5264 0.7485 Depolar (U) -- 0.8571 0.6897 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.02 0.17 0.00 0.00 0.03 0.02 2 8 0.00 0.00 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.02 -0.11 -0.01 0.00 0.01 -0.01 0.05 4 1 0.29 -0.06 -0.01 0.46 -0.22 -0.01 0.31 -0.01 -0.02 5 6 0.00 0.00 -0.09 0.00 0.01 0.00 -0.01 -0.01 -0.01 6 1 -0.28 0.06 -0.01 0.52 -0.23 0.01 -0.33 0.03 -0.01 7 1 0.11 -0.12 0.03 -0.06 -0.11 0.01 0.36 0.55 0.00 8 1 -0.11 0.12 0.03 0.00 -0.02 -0.01 -0.30 -0.44 0.00 9 7 0.00 0.00 0.03 -0.05 -0.05 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 -0.01 -0.16 -0.10 0.00 -0.07 -0.04 0.00 11 6 0.00 0.00 0.00 0.08 -0.07 0.01 0.01 0.00 -0.06 12 1 -0.45 0.42 0.03 -0.26 0.31 -0.01 0.00 -0.16 0.03 13 1 0.45 -0.42 0.03 -0.26 0.28 0.00 -0.03 0.20 0.02 19 20 21 A A A Frequencies -- 1287.4184 1332.2005 1388.7709 Red. masses -- 1.7847 1.6218 1.6778 Frc consts -- 1.7428 1.6958 1.9065 IR Inten -- 55.5896 31.3759 11.2257 Raman Activ -- 3.2737 4.8905 3.2903 Depolar (P) -- 0.7468 0.5580 0.7442 Depolar (U) -- 0.8550 0.7163 0.8533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.16 0.00 0.01 0.04 0.00 -0.01 -0.13 0.00 2 8 -0.03 -0.02 0.00 0.01 0.00 0.00 0.03 0.02 0.00 3 6 0.12 -0.05 -0.01 0.11 -0.09 0.00 -0.01 0.05 0.00 4 1 -0.35 0.16 -0.03 -0.37 0.15 -0.04 0.00 0.03 0.01 5 6 -0.10 -0.07 0.00 0.00 0.12 0.00 -0.08 -0.09 0.00 6 1 -0.20 0.15 0.03 -0.37 0.15 0.04 0.00 0.03 -0.01 7 1 0.14 0.30 0.01 -0.26 -0.34 0.02 0.22 0.36 0.01 8 1 0.29 0.52 -0.01 -0.26 -0.35 -0.02 0.22 0.36 -0.01 9 7 0.00 -0.08 0.00 -0.08 -0.02 0.00 -0.09 0.04 0.00 10 1 -0.43 -0.26 0.00 0.24 0.12 0.00 0.50 0.30 0.00 11 6 0.06 -0.01 0.01 0.08 -0.06 0.00 0.11 -0.05 0.00 12 1 -0.01 0.06 0.01 -0.19 0.24 -0.01 -0.14 0.31 -0.04 13 1 0.00 -0.03 -0.02 -0.19 0.24 0.01 -0.14 0.31 0.04 22 23 24 A A A Frequencies -- 1475.8503 1504.4170 1536.6896 Red. masses -- 1.9739 1.0972 1.0953 Frc consts -- 2.5331 1.4630 1.5238 IR Inten -- 44.8490 0.9987 5.8154 Raman Activ -- 2.2407 12.8578 10.2546 Depolar (P) -- 0.5844 0.7295 0.7244 Depolar (U) -- 0.7377 0.8436 0.8402 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 2 8 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.02 0.03 0.00 0.04 0.06 0.00 0.01 0.03 0.00 4 1 -0.11 -0.05 0.08 -0.20 -0.48 0.42 -0.07 -0.14 0.13 5 6 0.01 0.00 0.00 0.02 -0.01 0.00 -0.07 0.04 0.00 6 1 -0.11 -0.05 -0.08 -0.20 -0.48 -0.42 -0.07 -0.14 -0.13 7 1 -0.11 0.04 -0.08 -0.14 0.09 -0.12 0.42 -0.27 0.40 8 1 -0.11 0.04 0.08 -0.14 0.09 0.12 0.42 -0.27 -0.40 9 7 0.16 0.13 0.00 -0.02 -0.02 0.00 0.02 0.01 0.00 10 1 -0.58 -0.18 0.00 0.07 0.01 0.00 -0.05 -0.02 0.00 11 6 -0.02 -0.13 0.00 0.01 0.01 0.00 0.01 0.01 0.00 12 1 -0.26 0.39 -0.11 0.02 -0.04 0.02 -0.16 -0.07 0.12 13 1 -0.26 0.39 0.11 0.02 -0.04 -0.02 -0.16 -0.07 -0.12 25 26 27 A A A Frequencies -- 1571.9538 1832.7112 3033.3432 Red. masses -- 1.0941 10.0273 1.0569 Frc consts -- 1.5928 19.8437 5.7297 IR Inten -- 3.5865 429.1214 70.8550 Raman Activ -- 20.2502 8.0455 124.3861 Depolar (P) -- 0.5429 0.5518 0.1223 Depolar (U) -- 0.7037 0.7112 0.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.74 0.01 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 -0.43 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 4 1 0.02 0.05 -0.04 0.09 -0.07 0.03 0.00 0.00 0.01 5 6 0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 6 1 0.02 0.05 0.04 0.09 -0.07 -0.03 0.00 0.00 -0.01 7 1 -0.12 0.09 -0.13 -0.01 0.00 0.01 -0.03 0.02 0.05 8 1 -0.13 0.09 0.12 -0.01 0.00 -0.01 -0.03 0.02 -0.05 9 7 0.01 0.02 0.00 -0.12 -0.04 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 0.41 0.16 0.00 -0.01 0.00 0.00 11 6 0.07 0.04 0.00 -0.02 0.02 0.00 -0.05 -0.05 0.00 12 1 -0.45 -0.29 0.41 0.10 -0.05 -0.04 0.29 0.26 0.58 13 1 -0.45 -0.29 -0.40 0.10 -0.05 0.04 0.29 0.26 -0.59 28 29 30 A A A Frequencies -- 3057.7509 3082.0629 3092.3512 Red. masses -- 1.1102 1.0604 1.0616 Frc consts -- 6.1156 5.9345 5.9812 IR Inten -- 33.9214 24.1371 22.6099 Raman Activ -- 85.0665 43.5493 156.7022 Depolar (P) -- 0.7500 0.4059 0.0271 Depolar (U) -- 0.8571 0.5774 0.0528 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 6 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.01 -0.03 0.00 4 1 0.00 -0.01 -0.01 0.13 0.33 0.51 0.07 0.18 0.27 5 6 0.00 0.00 -0.02 -0.03 0.02 0.00 0.05 -0.03 0.00 6 1 0.00 0.00 -0.01 0.13 0.33 -0.51 0.07 0.18 -0.27 7 1 -0.06 0.03 0.09 0.16 -0.10 -0.27 -0.30 0.19 0.51 8 1 0.06 -0.03 0.09 0.16 -0.10 0.27 -0.30 0.19 -0.51 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.30 -0.28 -0.56 0.01 0.01 0.02 -0.02 -0.02 -0.05 13 1 0.30 0.28 -0.56 0.01 0.01 -0.02 -0.02 -0.02 0.05 31 32 33 A A A Frequencies -- 3114.6836 3134.8452 3630.8237 Red. masses -- 1.1064 1.1057 1.0775 Frc consts -- 6.3239 6.4019 8.3692 IR Inten -- 0.2776 33.8065 25.6156 Raman Activ -- 69.0762 70.1198 122.1410 Depolar (P) -- 0.7500 0.7500 0.2686 Depolar (U) -- 0.8571 0.8571 0.4235 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 6 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 0.00 4 1 0.12 0.33 0.46 -0.08 -0.22 -0.32 0.00 0.00 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.00 6 1 -0.12 -0.33 0.46 0.08 0.23 -0.32 0.00 0.00 0.00 7 1 0.20 -0.13 -0.31 0.29 -0.18 -0.46 0.00 0.00 0.00 8 1 -0.19 0.12 -0.31 -0.29 0.18 -0.46 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 -0.92 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.03 -0.03 -0.06 -0.04 -0.04 -0.07 0.00 0.00 0.00 13 1 0.03 0.03 -0.06 0.04 0.04 -0.07 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 85.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 253.89608 529.77806 750.17609 X 0.99999 0.00366 0.00000 Y -0.00366 0.99999 -0.00004 Z 0.00000 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34114 0.16349 0.11546 Rotational constants (GHZ): 7.10819 3.40660 2.40576 1 imaginary frequencies ignored. Zero-point vibrational energy 292286.8 (Joules/Mol) 69.85823 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.11 669.74 687.54 852.45 917.36 (Kelvin) 1057.74 1138.57 1251.96 1322.02 1342.68 1470.58 1581.88 1584.53 1733.87 1802.22 1846.13 1850.07 1852.31 1916.74 1998.13 2123.42 2164.52 2210.95 2261.69 2636.86 4364.30 4399.42 4434.40 4449.20 4481.33 4510.34 5223.94 Zero-point correction= 0.111326 (Hartree/Particle) Thermal correction to Energy= 0.116179 Thermal correction to Enthalpy= 0.117123 Thermal correction to Gibbs Free Energy= 0.082849 Sum of electronic and zero-point Energies= -286.517369 Sum of electronic and thermal Energies= -286.512517 Sum of electronic and thermal Enthalpies= -286.511572 Sum of electronic and thermal Free Energies= -286.545847 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.903 17.722 72.136 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.235 Rotational 0.889 2.981 26.115 Vibrational 71.126 11.761 6.786 Vibration 1 0.609 1.934 3.118 Vibration 2 0.823 1.327 0.750 Vibration 3 0.834 1.299 0.716 Vibration 4 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.780377D-38 -38.107695 -87.746211 Total V=0 0.125511D+14 13.098683 30.160831 Vib (Bot) 0.222594D-50 -50.652486 -116.631660 Vib (Bot) 1 0.171879D+01 0.235223 0.541622 Vib (Bot) 2 0.363725D+00 -0.439227 -1.011357 Vib (Bot) 3 0.350627D+00 -0.455154 -1.048032 Vib (Bot) 4 0.253969D+00 -0.595220 -1.370544 Vib (V=0) 0.358007D+01 0.553892 1.275383 Vib (V=0) 1 0.229004D+01 0.359843 0.828570 Vib (V=0) 2 0.111830D+01 0.048559 0.111810 Vib (V=0) 3 0.111069D+01 0.045592 0.104979 Vib (V=0) 4 0.106080D+01 0.025635 0.059026 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308310D+08 7.488988 17.244032 Rotational 0.113711D+06 5.055803 11.641417 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127074 0.000213927 0.000047059 2 8 0.000045620 -0.000082790 -0.000048915 3 6 -0.000113332 -0.000084971 0.000030575 4 1 -0.000012207 -0.000028253 0.000015652 5 6 -0.000094100 0.000013364 -0.000098045 6 1 0.000027957 0.000037322 -0.000008427 7 1 -0.000005948 -0.000047962 0.000005449 8 1 -0.000016119 0.000034049 0.000018546 9 7 0.000264665 -0.000046975 0.000089710 10 1 -0.000026087 -0.000004084 0.000005797 11 6 -0.000000258 -0.000010353 -0.000023565 12 1 0.000030144 0.000053147 -0.000025886 13 1 0.000026740 -0.000046420 -0.000007951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264665 RMS 0.000073676 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000127( 1) 0.000214( 14) 0.000047( 27) 2 O 0.000046( 2) -0.000083( 15) -0.000049( 28) 3 C -0.000113( 3) -0.000085( 16) 0.000031( 29) 4 H -0.000012( 4) -0.000028( 17) 0.000016( 30) 5 C -0.000094( 5) 0.000013( 18) -0.000098( 31) 6 H 0.000028( 6) 0.000037( 19) -0.000008( 32) 7 H -0.000006( 7) -0.000048( 20) 0.000005( 33) 8 H -0.000016( 8) 0.000034( 21) 0.000019( 34) 9 N 0.000265( 9) -0.000047( 22) 0.000090( 35) 10 H -0.000026( 10) -0.000004( 23) 0.000006( 36) 11 C 0.000000( 11) -0.000010( 24) -0.000024( 37) 12 H 0.000030( 12) 0.000053( 25) -0.000026( 38) 13 H 0.000027( 13) -0.000046( 26) -0.000008( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000264665 RMS 0.000073676 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 --- -0.00119 0.00317 0.01130 0.02942 0.03925 Eigenvalues --- 0.04345 0.04809 0.05488 0.05764 0.06089 Eigenvalues --- 0.06730 0.08014 0.09572 0.10672 0.11427 Eigenvalues --- 0.14477 0.16906 0.17679 0.21071 0.27312 Eigenvalues --- 0.27572 0.40544 0.42619 0.56179 0.68084 Eigenvalues --- 0.69281 0.77682 0.78590 0.81122 0.92059 Eigenvalues --- 0.92711 1.21334 1.67272 Eigenvalue 1 out of range, new value = 0.001190 Eigenvector: 1 X1 0.00003 Y1 -0.04552 Z1 -0.00014 X2 -0.00002 Y2 -0.06163 Z2 -0.00015 X3 -0.00010 Y3 0.12260 Z3 -0.00010 X4 -0.19948 Y4 0.28223 Z4 -0.07448 X5 -0.00014 Y5 -0.12462 Z5 0.00008 X6 0.19892 Y6 0.28262 Z6 0.07413 X7 0.13021 Y7 -0.32364 Z7 -0.23349 X8 -0.13106 Y8 -0.32305 Z8 0.23405 X9 -0.00001 Y9 -0.16463 Z9 -0.00026 X10 0.00007 Y10 -0.10002 Z10 -0.00017 X11 0.00030 Y11 0.12127 Z11 0.00020 X12 -0.15530 Y12 0.30610 Z12 -0.19177 X13 0.15651 Y13 0.30504 Z13 0.19277 Angle between quadratic step and forces= 82.21 degrees. Linear search not attempted -- first point. TrRot= 0.000014 -0.000196 0.000043 0.000028 0.000018 0.000028 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.04710 -0.00013 0.00000 -0.00013 -0.00009 0.04701 Y1 -0.00207 0.00021 0.00000 0.00041 0.00022 -0.00185 Z1 1.72566 0.00005 0.00000 0.00021 0.00025 1.72591 X2 0.07294 0.00005 0.00000 0.00024 0.00033 0.07327 Y2 -0.00200 -0.00008 0.00000 -0.00117 -0.00136 -0.00336 Z2 4.02926 -0.00005 0.00000 0.00016 0.00020 4.02946 X3 2.33843 -0.00011 0.00000 -0.00049 -0.00047 2.33796 Y3 0.00086 -0.00008 0.00000 0.00135 0.00128 0.00214 Z3 -0.04245 0.00003 0.00000 0.00006 0.00006 -0.04239 X4 3.49590 -0.00001 0.00000 -0.00213 -0.00220 3.49369 Y4 1.66282 -0.00003 0.00000 0.00268 0.00268 1.66550 Z4 0.37854 0.00002 0.00000 -0.00079 -0.00081 0.37773 X5 1.26988 -0.00009 0.00000 -0.00029 -0.00033 1.26955 Y5 -0.00013 0.00001 0.00000 -0.00132 -0.00145 -0.00158 Z5 -2.75707 -0.00010 0.00000 -0.00020 -0.00018 -2.75725 X6 3.49964 0.00003 0.00000 0.00176 0.00188 3.50152 Y6 -1.65852 0.00004 0.00000 0.00323 0.00324 -1.65529 Z6 0.37827 -0.00001 0.00000 0.00102 0.00100 0.37926 X7 1.89327 -0.00001 0.00000 0.00143 0.00128 1.89455 Y7 1.65868 -0.00005 0.00000 -0.00380 -0.00389 1.65479 Z7 -3.81907 0.00001 0.00000 -0.00281 -0.00280 -3.82187 X8 1.88975 -0.00002 0.00000 -0.00162 -0.00158 1.88817 Y8 -1.66217 0.00003 0.00000 -0.00348 -0.00356 -1.66574 Z8 -3.81609 0.00002 0.00000 0.00262 0.00263 -3.81346 X9 -2.06594 0.00026 0.00000 0.00037 0.00039 -2.06555 Y9 -0.00116 -0.00005 0.00000 -0.00172 -0.00203 -0.00319 Z9 0.23455 0.00009 0.00000 0.00012 0.00020 0.23475 X10 -3.79718 -0.00003 0.00000 0.00013 0.00017 -3.79702 Y10 0.00014 0.00000 0.00000 -0.00153 -0.00194 -0.00181 Z10 1.04114 0.00001 0.00000 -0.00022 -0.00011 1.04103 X11 -1.66572 0.00000 0.00000 0.00016 0.00013 -1.66559 Y11 0.00322 -0.00001 0.00000 0.00131 0.00102 0.00424 Z11 -2.47882 -0.00002 0.00000 -0.00005 0.00002 -2.47880 X12 -2.52293 0.00003 0.00000 -0.00128 -0.00124 -2.52417 Y12 -1.66574 0.00005 0.00000 0.00348 0.00314 -1.66260 Z12 -3.36420 -0.00003 0.00000 -0.00237 -0.00228 -3.36648 X13 -2.51842 0.00003 0.00000 0.00187 0.00173 -2.51669 Y13 1.67765 -0.00005 0.00000 0.00299 0.00265 1.68030 Z13 -3.35833 -0.00001 0.00000 0.00173 0.00181 -3.35652 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003885 0.001800 NO RMS Displacement 0.001752 0.001200 NO Predicted change in Energy=-4.858167D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H7N1O1|PCUSER|14-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||4-Butanelactam (2-Pyrrolidone)| |0,1|C,0.0249232964,-0.0010929991,0.9131773574|O,0.0385971141,-0.00105 7227,2.1321906907|C,1.2374447582,0.0004527028,-0.0224627094|H,1.849949 7173,0.8799246548,0.2003161771|C,0.6719889638,-0.0000712355,-1.4589806 931|H,1.851932287,-0.8776518704,0.2001693262|H,1.0018744466,0.87773567 42,-2.0209622519|H,1.0000147817,-0.8795830609,-2.0193894046|N,-1.09325 09902,-0.0006119806,0.124117942|H,-2.0093832018,0.0000717822,0.5509461 624|C,-0.8814636471,0.0017025942,-1.3117376702|H,-1.3350770476,-0.8814 73601,-1.7802565234|H,-1.3326911929,0.8877717255,-1.7771523135||Versio n=x86-Win32-G03RevB.04|State=1-A|HF=-286.6286955|RMSD=3.799e-009|RMSF= 7.368e-005|Dipole=-0.2915475,0.001566,-1.5260348|DipoleDeriv=1.1826469 ,-0.000125,0.4079313,0.0003193,0.2362028,-0.0005809,0.2774729,-0.00098 67,1.7328836,-0.5723448,0.0000307,0.0466546,0.0000223,-0.3941827,0.000 0646,-0.1512151,0.0008501,-1.4443755,-0.1728506,-0.0003495,0.2096189,- 0.0003813,0.1255473,0.0004782,0.1681787,0.0002345,-0.052415,0.0030928, -0.0586095,-0.0395998,-0.0857934,-0.0287653,-0.0347883,-0.0199588,-0.0 250951,0.0053574,0.0426044,0.000096,0.0096462,0.0000497,0.1492953,0.00 01413,-0.0667968,-0.0001195,0.09546,0.002697,0.0587915,-0.039712,0.085 9115,-0.0284255,0.0346126,-0.0202261,0.0250247,0.0055606,0.0097133,-0. 0331206,0.0242776,-0.0550002,-0.0558181,0.1006853,0.0315404,0.0637139, -0.0339087,0.0096988,0.0330775,0.0239325,0.0549283,-0.056345,-0.100644 7,0.031143,-0.0637094,-0.0335343,-0.7429074,-0.0001611,-0.5111416,-0.0 00748,-0.4621108,-0.0002002,-0.2534229,0.0005456,-0.8523479,0.1442753, 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Job cpu time: 0 days 0 hours 31 minutes 27.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 10:16:09 2010.