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= 4932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------- 2-Aminoethanol -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.39945 0.60891 0.27109 H 0.44864 0.52737 1.37168 H 1.43035 0.56931 -0.10039 C -0.404 -0.56901 -0.29831 H -0.43545 -0.47881 -1.39041 H -1.44489 -0.49851 0.05009 O -0.10597 1.87474 -0.13504 H -1.0027 1.9609 0.2246 N 0.09714 -1.90032 0.04662 H 0.14918 -2.0033 1.05977 H 1.05 -2.01203 -0.29807 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 0.399447 0.608913 0.271086 2 1 0 0.448644 0.527371 1.371684 3 1 0 1.430355 0.569313 -0.100389 4 6 0 -0.404003 -0.569012 -0.298312 5 1 0 -0.435448 -0.478809 -1.390412 6 1 0 -1.444892 -0.498511 0.050086 7 8 0 -0.105972 1.874735 -0.135035 8 1 0 -1.002703 1.960903 0.224600 9 7 0 0.097140 -1.900318 0.046624 10 1 0 0.149182 -2.003301 1.059772 11 1 0 1.049999 -2.012033 -0.298073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104710 0.000000 3 H 1.096510 1.769891 0.000000 4 C 1.535335 2.172084 2.167908 0.000000 5 H 2.154244 3.069722 2.498788 1.096270 0.000000 6 H 2.162595 2.526764 3.070820 1.099910 1.759090 7 O 1.422212 2.095994 2.016340 2.467262 2.687694 8 H 1.948348 2.340347 2.821686 2.651858 2.980309 9 N 2.537324 2.788012 2.810365 1.463728 2.090313 10 H 2.740132 2.567347 3.099310 2.051242 2.944362 11 H 2.759805 3.098111 2.616696 2.048520 2.398027 6 7 8 9 10 6 H 0.000000 7 O 2.731168 0.000000 8 H 2.504937 0.969994 0.000000 9 N 2.083971 3.784875 4.018751 0.000000 10 H 2.413489 4.065936 4.211801 1.019697 0.000000 11 H 2.938783 4.058303 4.502333 1.019431 1.629507 11 11 H 0.000000 Stoichiometry C2H7NO Framework group C1[X(C2H7NO)] Deg. of freedom 27 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 0.590480 -0.504462 0.025937 2 1 0 0.498559 -1.096295 0.954198 3 1 0 0.512887 -1.207255 -0.812153 4 6 0 -0.550220 0.520542 -0.047726 5 1 0 -0.450416 1.092439 -0.977661 6 1 0 -0.441178 1.242363 0.775005 7 8 0 1.878449 0.087772 -0.088433 8 1 0 1.997341 0.678793 0.671467 9 7 0 -1.902978 -0.034786 0.016740 10 1 0 -2.015761 -0.584364 0.868225 11 1 0 -2.049739 -0.680829 -0.758069 --------------------------------------------------------------------- Rotational constants (GHZ): 27.7435975 3.7916713 3.5753493 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.115845078274 -0.953295248490 0.049013978949 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 1.115845078274 -0.953295248490 0.049013978949 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 1.115845078274 -0.953295248490 0.049013978949 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.115845078274 -0.953295248490 0.049013978949 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.942140827272 -2.071697329188 1.803173542921 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.942140827272 -2.071697329188 1.803173542921 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.969215319581 -2.281381511631 -1.534746729957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 0.969215319581 -2.281381511631 -1.534746729957 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -1.039765250324 0.983680942843 -0.090188847319 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -1.039765250324 0.983680942843 -0.090188847319 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -1.039765250324 0.983680942843 -0.090188847319 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -1.039765250324 0.983680942843 -0.090188847319 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -0.851162866750 2.064411330398 -1.847511171473 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -0.851162866750 2.064411330398 -1.847511171473 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -0.833705898228 2.347725084126 1.464546891672 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -0.833705898228 2.347725084126 1.464546891672 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 17 S 6 bf 39 - 39 3.549755055037 0.165865222835 -0.167113744004 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 O7 Shell 18 SP 3 bf 40 - 43 3.549755055037 0.165865222835 -0.167113744004 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 O7 Shell 19 SP 1 bf 44 - 47 3.549755055037 0.165865222835 -0.167113744004 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 20 D 1 bf 48 - 53 3.549755055037 0.165865222835 -0.167113744004 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 3.774428107938 1.282733717147 1.268888003230 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 3.774428107938 1.282733717147 1.268888003230 0.1612777588D+00 0.1000000000D+01 Atom N9 Shell 23 S 6 bf 56 - 56 -3.596107823455 -0.065736871910 0.031634704298 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 24 SP 3 bf 57 - 60 -3.596107823455 -0.065736871910 0.031634704298 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 25 SP 1 bf 61 - 64 -3.596107823455 -0.065736871910 0.031634704298 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N9 Shell 26 D 1 bf 65 - 70 -3.596107823455 -0.065736871910 0.031634704298 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -3.809235337100 -1.104288584128 1.640708186078 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -3.809235337100 -1.104288584128 1.640708186078 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -3.873444796518 -1.286580552149 -1.432542490309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -3.873444796518 -1.286580552149 -1.432542490309 0.1612777588D+00 0.1000000000D+01 There are 74 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3541040734 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 4614343. 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) = -210.374130888 A.U. after 13 cycles Convg = 0.3878D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 4283539. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 10 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 177 with in-core refinement. Isotropic polarizability for W= 0.000000 32.93 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14423 -14.31757 -10.22832 -10.20717 -1.01563 Alpha occ. eigenvalues -- -0.88174 -0.71274 -0.61802 -0.51409 -0.48809 Alpha occ. eigenvalues -- -0.44728 -0.43229 -0.38678 -0.36351 -0.33224 Alpha occ. eigenvalues -- -0.28049 -0.23128 Alpha virt. eigenvalues -- 0.06995 0.07558 0.12672 0.14374 0.15560 Alpha virt. eigenvalues -- 0.18236 0.19163 0.21999 0.25406 0.26771 Alpha virt. eigenvalues -- 0.53565 0.55567 0.57194 0.58262 0.66506 Alpha virt. eigenvalues -- 0.66629 0.72804 0.78930 0.80123 0.81947 Alpha virt. eigenvalues -- 0.86064 0.86844 0.91842 0.92748 0.93020 Alpha virt. eigenvalues -- 0.94176 0.96673 1.03732 1.04650 1.18896 Alpha virt. eigenvalues -- 1.36288 1.39817 1.47448 1.50896 1.57055 Alpha virt. eigenvalues -- 1.62357 1.78504 1.81961 1.93217 1.97846 Alpha virt. eigenvalues -- 2.00714 2.02739 2.07009 2.16882 2.21012 Alpha virt. eigenvalues -- 2.26952 2.38605 2.43905 2.47312 2.51554 Alpha virt. eigenvalues -- 2.61318 2.76719 2.86387 3.69966 3.81714 Alpha virt. eigenvalues -- 4.21192 4.42810 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14423 -14.31757 -10.22832 -10.20717 -1.01563 1 1 C 1S 0.00001 0.00001 0.99301 -0.00504 -0.07570 2 2S 0.00024 0.00008 0.04933 -0.00064 0.14315 3 2PX 0.00034 0.00004 0.00057 0.00005 0.08960 4 2PY 0.00013 -0.00001 0.00020 -0.00009 0.04659 5 2PZ -0.00010 0.00000 -0.00003 0.00000 -0.00372 6 3S -0.00179 -0.00053 -0.01685 0.00537 0.05306 7 3PX -0.00110 -0.00007 0.00098 -0.00198 -0.00052 8 3PY -0.00024 -0.00022 -0.00076 0.00167 -0.00112 9 3PZ 0.00061 0.00004 0.00027 -0.00013 0.00728 10 4XX 0.00022 -0.00007 -0.00884 -0.00021 0.01335 11 4YY 0.00007 -0.00002 -0.00897 -0.00023 -0.00250 12 4ZZ 0.00001 0.00000 -0.00887 -0.00009 -0.00703 13 4XY 0.00009 0.00000 0.00017 0.00013 0.01324 14 4XZ -0.00002 0.00000 -0.00002 -0.00002 -0.00087 15 4YZ -0.00003 0.00000 0.00002 0.00001 0.00012 16 2 H 1S 0.00001 0.00000 -0.00004 -0.00021 0.02510 17 2S -0.00009 0.00001 0.00271 0.00004 -0.00014 18 3 H 1S 0.00015 0.00001 0.00000 -0.00021 0.02636 19 2S 0.00025 0.00003 0.00290 0.00003 0.00651 20 4 C 1S 0.00001 -0.00001 0.00477 0.99302 -0.01813 21 2S 0.00009 0.00009 -0.00011 0.04982 0.03312 22 2PX 0.00001 -0.00027 -0.00006 -0.00028 0.01781 23 2PY 0.00000 -0.00009 0.00010 -0.00010 -0.00976 24 2PZ 0.00003 0.00001 0.00000 0.00006 0.00115 25 3S -0.00006 0.00011 0.00461 -0.01890 0.01927 26 3PX -0.00007 0.00044 0.00205 -0.00033 0.00927 27 3PY -0.00006 -0.00017 -0.00159 0.00109 -0.00395 28 3PZ -0.00034 0.00000 0.00001 -0.00013 -0.00213 29 4XX -0.00003 0.00009 -0.00032 -0.00898 0.00338 30 4YY 0.00000 -0.00001 -0.00028 -0.00899 0.00079 31 4ZZ 0.00003 -0.00005 -0.00018 -0.00885 -0.00078 32 4XY 0.00001 0.00002 0.00010 0.00008 -0.00271 33 4XZ -0.00001 0.00000 -0.00002 0.00000 0.00018 34 4YZ 0.00002 0.00000 0.00001 0.00001 -0.00002 35 5 H 1S 0.00002 -0.00001 -0.00021 0.00006 0.00738 36 2S -0.00015 -0.00005 0.00010 0.00288 0.00137 37 6 H 1S 0.00000 -0.00001 -0.00018 0.00004 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2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 62 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 63 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00003 56 57 58 59 60 56 9 N 1S 2.06062 57 2S -0.02679 0.40298 58 2PX 0.00000 0.00000 0.53977 59 2PY 0.00000 0.00000 0.00000 0.56909 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.47044 61 3S -0.03526 0.34999 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.20426 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.19697 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.12105 65 4XX -0.00059 -0.00676 0.00000 0.00000 0.00000 66 4YY -0.00069 -0.00423 0.00000 0.00000 0.00000 67 4ZZ -0.00105 0.00591 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S -0.00156 0.02432 0.00105 0.02622 0.06694 72 2S 0.00050 -0.00764 0.00031 0.01160 0.02808 73 11 H 1S -0.00157 0.02441 0.00182 0.03663 0.05577 74 2S 0.00049 -0.00737 0.00060 0.01598 0.02319 61 62 63 64 65 61 3S 0.53946 62 3PX 0.00000 0.31912 63 3PY 0.00000 0.00000 0.26208 64 3PZ 0.00000 0.00000 0.00000 0.11674 65 4XX -0.00871 0.00000 0.00000 0.00000 0.00209 66 4YY -0.00660 0.00000 0.00000 0.00000 -0.00024 67 4ZZ 0.00778 0.00000 0.00000 0.00000 -0.00030 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.03536 -0.00048 0.02726 0.05709 -0.00125 72 2S -0.02256 -0.00104 0.02088 0.03844 -0.00152 73 11 H 1S 0.03629 -0.00026 0.03690 0.04717 -0.00130 74 2S -0.02188 -0.00102 0.02774 0.03164 -0.00154 66 67 68 69 70 66 4YY 0.00171 67 4ZZ 0.00011 0.00083 68 4XY 0.00000 0.00000 0.00130 69 4XZ 0.00000 0.00000 0.00000 0.00034 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00276 71 10 H 1S 0.00152 0.00253 -0.00005 -0.00017 0.00527 72 2S 0.00217 0.00110 -0.00002 -0.00002 0.00080 73 11 H 1S 0.00288 0.00094 -0.00004 -0.00015 0.00550 74 2S 0.00335 -0.00006 -0.00003 -0.00001 0.00081 71 72 73 74 71 10 H 1S 0.20805 72 2S 0.08236 0.09550 73 11 H 1S -0.00119 -0.00902 0.20778 74 2S -0.00895 -0.01512 0.08173 0.09332 Gross orbital populations: 1 1 1 C 1S 1.99199 2 2S 0.69109 3 2PX 0.60381 4 2PY 0.69533 5 2PZ 0.73980 6 3S 0.53418 7 3PX 0.14553 8 3PY 0.26402 9 3PZ 0.32399 10 4XX 0.00443 11 4YY -0.00227 12 4ZZ 0.00571 13 4XY 0.01648 14 4XZ 0.00770 15 4YZ 0.01623 16 2 H 1S 0.53692 17 2S 0.35324 18 3 H 1S 0.53635 19 2S 0.32404 20 4 C 1S 1.99202 21 2S 0.68432 22 2PX 0.64786 23 2PY 0.69702 24 2PZ 0.73660 25 3S 0.56814 26 3PX 0.17410 27 3PY 0.26966 28 3PZ 0.35653 29 4XX 0.00254 30 4YY -0.00304 31 4ZZ 0.00569 32 4XY 0.01406 33 4XZ 0.00490 34 4YZ 0.01405 35 5 H 1S 0.53095 36 2S 0.31201 37 6 H 1S 0.53376 38 2S 0.33530 39 7 O 1S 1.99247 40 2S 0.90233 41 2PX 0.92077 42 2PY 1.00688 43 2PZ 0.98980 44 3S 0.97754 45 3PX 0.55966 46 3PY 0.61777 47 3PZ 0.61498 48 4XX 0.00403 49 4YY 0.00110 50 4ZZ 0.00611 51 4XY 0.00316 52 4XZ 0.00399 53 4YZ 0.00881 54 8 H 1S 0.48113 55 2S 0.13068 56 9 N 1S 1.99182 57 2S 0.78941 58 2PX 0.84556 59 2PY 0.88080 60 2PZ 0.76554 61 3S 0.87676 62 3PX 0.56024 63 3PY 0.57042 64 3PZ 0.39890 65 4XX -0.00713 66 4YY -0.00498 67 4ZZ 0.01572 68 4XY 0.00267 69 4XZ 0.00227 70 4YZ 0.01605 71 10 H 1S 0.51210 72 2S 0.19420 73 11 H 1S 0.51170 74 2S 0.19172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.916502 0.350338 0.370403 0.355408 -0.046297 -0.050633 2 H 0.350338 0.669561 -0.046329 -0.057003 0.006891 -0.006126 3 H 0.370403 -0.046329 0.598966 -0.041583 -0.006771 0.006066 4 C 0.355408 -0.057003 -0.041583 5.004482 0.370064 0.368501 5 H -0.046297 0.006891 -0.006771 0.370064 0.579518 -0.035570 6 H -0.050633 -0.006126 0.006066 0.368501 -0.035570 0.612470 7 O 0.234489 -0.032147 -0.035913 -0.037032 0.006512 0.001525 8 H -0.033724 -0.006315 0.007873 -0.004788 -0.000848 0.005992 9 N -0.052327 0.005335 0.003154 0.301352 -0.032117 -0.035567 10 H -0.003208 0.006357 -0.000464 -0.047691 0.006589 -0.004427 11 H -0.002933 -0.000407 0.004985 -0.047261 -0.005002 0.006831 7 8 9 10 11 1 C 0.234489 -0.033724 -0.052327 -0.003208 -0.002933 2 H -0.032147 -0.006315 0.005335 0.006357 -0.000407 3 H -0.035913 0.007873 0.003154 -0.000464 0.004985 4 C -0.037032 -0.004788 0.301352 -0.047691 -0.047261 5 H 0.006512 -0.000848 -0.032117 0.006589 -0.005002 6 H 0.001525 0.005992 -0.035567 -0.004427 0.006831 7 O 8.232883 0.235873 0.003154 0.000028 0.000028 8 H 0.235873 0.407701 0.000021 0.000001 0.000027 9 N 0.003154 0.000021 6.879035 0.315121 0.316876 10 H 0.000028 0.000001 0.315121 0.468274 -0.034279 11 H 0.000028 0.000027 0.316876 -0.034279 0.464554 Mulliken atomic charges: 1 1 C -0.038017 2 H 0.109846 3 H 0.139615 4 C -0.164448 5 H 0.157032 6 H 0.130938 7 O -0.609400 8 H 0.388187 9 N -0.704038 10 H 0.293701 11 H 0.296583 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.211444 2 H 0.000000 3 H 0.000000 4 C 0.123523 5 H 0.000000 6 H 0.000000 7 O -0.221213 8 H 0.000000 9 N -0.113754 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.498730 2 H -0.105899 3 H -0.052401 4 C 0.321937 5 H -0.040979 6 H -0.063810 7 O -0.601419 8 H 0.235360 9 N -0.440032 10 H 0.123819 11 H 0.124695 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340430 2 H 0.000000 3 H 0.000000 4 C 0.217148 5 H 0.000000 6 H 0.000000 7 O -0.366059 8 H 0.000000 9 N -0.191518 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.4266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2447 Y= -0.7315 Z= 1.2340 Tot= 1.4553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8909 YY= -24.4061 ZZ= -23.0876 XY= 4.9265 XZ= 2.7489 YZ= 1.2223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4294 YY= 2.0555 ZZ= 3.3739 XY= 4.9265 XZ= 2.7489 YZ= 1.2223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8791 YYY= 0.0395 ZZZ= 0.7451 XYY= 2.2505 XXY= -4.2374 XXZ= 6.1350 XZZ= 0.0073 YZZ= -0.3901 YYZ= 0.3059 XYZ= 2.1651 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.6126 YYYY= -69.5032 ZZZZ= -41.1333 XXXY= 32.9328 XXXZ= 12.2729 YYYX= 6.2834 YYYZ= 1.7136 ZZZX= 1.5649 ZZZY= 0.9384 XXYY= -61.8649 XXZZ= -53.3312 YYZZ= -16.4943 XXYZ= 4.6516 YYXZ= 1.5429 ZZXY= 4.0612 N-N= 1.303541040734D+02 E-N=-7.518742652686D+02 KE= 2.084697244901D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14423 29.02919 2 (A)--O -14.31757 21.95986 3 (A)--O -10.22832 15.88642 4 (A)--O -10.20717 15.88536 5 (A)--O -1.01563 2.49559 6 (A)--O -0.88174 1.75783 7 (A)--O -0.71274 1.66922 8 (A)--O -0.61802 1.44960 9 (A)--O -0.51409 1.24486 10 (A)--O -0.48809 1.47305 11 (A)--O -0.44728 1.45518 12 (A)--O -0.43229 1.38215 13 (A)--O -0.38678 1.36573 14 (A)--O -0.36351 1.55123 15 (A)--O -0.33224 1.67130 16 (A)--O -0.28049 2.12199 17 (A)--O -0.23128 1.83633 18 (A)--V 0.06995 1.27833 19 (A)--V 0.07558 1.00462 20 (A)--V 0.12672 0.96358 21 (A)--V 0.14374 1.03474 22 (A)--V 0.15560 1.20636 23 (A)--V 0.18236 1.11908 24 (A)--V 0.19163 1.04261 25 (A)--V 0.21999 2.13389 26 (A)--V 0.25406 1.94797 27 (A)--V 0.26771 1.67964 28 (A)--V 0.53565 2.25182 29 (A)--V 0.55567 1.97890 30 (A)--V 0.57194 1.74005 31 (A)--V 0.58262 2.15847 32 (A)--V 0.66506 2.35119 33 (A)--V 0.66629 1.90941 34 (A)--V 0.72804 2.63086 35 (A)--V 0.78930 2.44467 36 (A)--V 0.80123 2.63425 37 (A)--V 0.81947 2.85209 38 (A)--V 0.86064 2.78301 39 (A)--V 0.86844 2.73178 40 (A)--V 0.91842 3.17109 41 (A)--V 0.92748 2.41036 42 (A)--V 0.93020 2.58728 43 (A)--V 0.94176 2.48829 44 (A)--V 0.96673 2.73262 45 (A)--V 1.03732 3.03188 46 (A)--V 1.04650 3.15844 47 (A)--V 1.18896 2.72177 48 (A)--V 1.36288 2.50777 49 (A)--V 1.39817 2.47375 50 (A)--V 1.47448 2.60417 51 (A)--V 1.50896 2.59311 52 (A)--V 1.57055 2.73121 53 (A)--V 1.62357 2.74981 54 (A)--V 1.78504 2.86437 55 (A)--V 1.81961 3.01902 56 (A)--V 1.93217 3.27964 57 (A)--V 1.97846 3.47119 58 (A)--V 2.00714 3.50033 59 (A)--V 2.02739 3.30435 60 (A)--V 2.07009 3.45354 61 (A)--V 2.16882 3.57030 62 (A)--V 2.21012 3.46897 63 (A)--V 2.26952 3.60951 64 (A)--V 2.38605 3.72972 65 (A)--V 2.43905 3.77233 66 (A)--V 2.47312 3.84704 67 (A)--V 2.51554 3.86336 68 (A)--V 2.61318 4.24488 69 (A)--V 2.76719 4.33687 70 (A)--V 2.86387 4.57063 71 (A)--V 3.69966 10.03087 72 (A)--V 3.81714 10.19534 73 (A)--V 4.21192 10.22662 74 (A)--V 4.42810 10.27452 Total kinetic energy from orbitals= 2.084697244901D+02 Exact polarizability: 35.607 3.278 31.291 0.476 1.152 31.900 Approx polarizability: 43.959 4.794 40.876 -0.200 2.012 44.493 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058006 -0.000023047 0.000068260 2 1 -0.000021484 0.000005521 -0.000036671 3 1 -0.000058858 0.000028846 -0.000013589 4 6 -0.000013542 0.000088333 0.000044791 5 1 0.000019154 -0.000021558 0.000015640 6 1 0.000013683 -0.000011615 -0.000022318 7 8 0.000052756 0.000023517 -0.000000354 8 1 0.000023852 -0.000075414 -0.000017585 9 7 0.000149380 -0.000062428 0.000051011 10 1 -0.000054023 0.000037948 -0.000077906 11 1 -0.000052912 0.000009897 -0.000011279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149380 RMS 0.000048906 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000058( 1) -0.000023( 12) 0.000068( 23) 2 H -0.000021( 2) 0.000006( 13) -0.000037( 24) 3 H -0.000059( 3) 0.000029( 14) -0.000014( 25) 4 C -0.000014( 4) 0.000088( 15) 0.000045( 26) 5 H 0.000019( 5) -0.000022( 16) 0.000016( 27) 6 H 0.000014( 6) -0.000012( 17) -0.000022( 28) 7 O 0.000053( 7) 0.000024( 18) 0.000000( 29) 8 H 0.000024( 8) -0.000075( 19) -0.000018( 30) 9 N 0.000149( 9) -0.000062( 20) 0.000051( 31) 10 H -0.000054( 10) 0.000038( 21) -0.000078( 32) 11 H -0.000053( 11) 0.000010( 22) -0.000011( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000149380 RMS 0.000048906 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3541040734 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 130.3541040734 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. Keep R1 integrals in memory in canonical form, NReq= 4614291. SCF Done: E(RB+HF-LYP) = -210.374376421 A.U. after 9 cycles Convg = 0.4014D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 4282121. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 32.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14801 -14.31303 -10.22952 -10.20564 -1.01924 Alpha occ. eigenvalues -- -0.87800 -0.71255 -0.61782 -0.51424 -0.48704 Alpha occ. eigenvalues -- -0.44615 -0.43249 -0.38584 -0.36333 -0.33374 Alpha occ. eigenvalues -- -0.28267 -0.22818 Alpha virt. eigenvalues -- 0.06681 0.07870 0.12836 0.14392 0.15647 Alpha virt. eigenvalues -- 0.18529 0.19223 0.21895 0.25514 0.26853 Alpha virt. eigenvalues -- 0.53569 0.55506 0.57261 0.58361 0.66572 Alpha virt. eigenvalues -- 0.66766 0.73327 0.78799 0.80225 0.82145 Alpha virt. eigenvalues -- 0.85908 0.86779 0.92332 0.92650 0.93162 Alpha virt. eigenvalues -- 0.94177 0.97116 1.03347 1.04351 1.18728 Alpha virt. eigenvalues -- 1.36335 1.39966 1.47494 1.50795 1.57124 Alpha virt. eigenvalues -- 1.62209 1.78206 1.81999 1.93250 1.97929 Alpha virt. eigenvalues -- 2.00841 2.02851 2.07197 2.16874 2.21002 Alpha virt. eigenvalues -- 2.26980 2.38586 2.43800 2.47643 2.51471 Alpha virt. eigenvalues -- 2.61355 2.76905 2.86111 3.69862 3.81854 Alpha virt. eigenvalues -- 4.21200 4.42842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928428 0.350345 0.369713 0.354853 -0.047147 -0.051633 2 H 0.350345 0.668573 -0.046230 -0.056182 0.006883 -0.006086 3 H 0.369713 -0.046230 0.598478 -0.040935 -0.006740 0.006072 4 C 0.354853 -0.056182 -0.040935 4.995680 0.370421 0.368627 5 H -0.047147 0.006883 -0.006740 0.370421 0.580574 -0.035542 6 H -0.051633 -0.006086 0.006072 0.368627 -0.035542 0.613650 7 O 0.229893 -0.032294 -0.035724 -0.036489 0.006441 0.001534 8 H -0.034210 -0.006318 0.007918 -0.004588 -0.000838 0.006061 9 N -0.052972 0.005418 0.003230 0.306696 -0.032062 -0.035478 10 H -0.003389 0.006267 -0.000457 -0.047513 0.006554 -0.004390 11 H -0.003091 -0.000407 0.004942 -0.047113 -0.004979 0.006800 7 8 9 10 11 1 C 0.229893 -0.034210 -0.052972 -0.003389 -0.003091 2 H -0.032294 -0.006318 0.005418 0.006267 -0.000407 3 H -0.035724 0.007918 0.003230 -0.000457 0.004942 4 C -0.036489 -0.004588 0.306696 -0.047513 -0.047113 5 H 0.006441 -0.000838 -0.032062 0.006554 -0.004979 6 H 0.001534 0.006061 -0.035478 -0.004390 0.006800 7 O 8.242405 0.235252 0.003154 0.000030 0.000031 8 H 0.235252 0.410767 0.000015 0.000001 0.000027 9 N 0.003154 0.000015 6.867288 0.315801 0.317587 10 H 0.000030 0.000001 0.315801 0.465219 -0.033928 11 H 0.000031 0.000027 0.317587 -0.033928 0.461275 Mulliken atomic charges: 1 1 C -0.040789 2 H 0.110031 3 H 0.139733 4 C -0.163457 5 H 0.156435 6 H 0.130384 7 O -0.614233 8 H 0.385913 9 N -0.698678 10 H 0.295804 11 H 0.298857 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.208975 2 H 0.000000 3 H 0.000000 4 C 0.123361 5 H 0.000000 6 H 0.000000 7 O -0.228320 8 H 0.000000 9 N -0.104016 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.498734 2 H -0.105367 3 H -0.052491 4 C 0.323216 5 H -0.041384 6 H -0.064374 7 O -0.608218 8 H 0.232179 9 N -0.436357 10 H 0.126462 11 H 0.127601 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340876 2 H 0.000000 3 H 0.000000 4 C 0.217458 5 H 0.000000 6 H 0.000000 7 O -0.376040 8 H 0.000000 9 N -0.182294 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.3872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4158 Y= -0.7472 Z= 1.2317 Tot= 1.4994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8432 YY= -24.4065 ZZ= -23.0820 XY= 4.9327 XZ= 2.7398 YZ= 1.2174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3993 YY= 2.0374 ZZ= 3.3619 XY= 4.9327 XZ= 2.7398 YZ= 1.2174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8252 YYY= 0.0238 ZZZ= 0.7432 XYY= 2.1218 XXY= -4.3045 XXZ= 6.1232 XZZ= -0.0977 YZZ= -0.4138 YYZ= 0.3000 XYZ= 2.1579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.0685 YYYY= -69.5122 ZZZZ= -41.1144 XXXY= 32.9664 XXXZ= 12.2313 YYYX= 6.3019 YYYZ= 1.7033 ZZZX= 1.5425 ZZZY= 0.9280 XXYY= -61.8248 XXZZ= -53.2698 YYZZ= -16.4921 XXYZ= 4.6357 YYXZ= 1.5335 ZZXY= 4.0795 N-N= 1.303541040734D+02 E-N=-7.518837748392D+02 KE= 2.084710498578D+02 Exact polarizability: 35.637 3.258 31.287 0.495 1.168 31.884 Approx polarizability: 44.007 4.757 40.873 -0.166 2.039 44.473 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001359486 -0.000286565 0.000094306 2 1 0.000130949 0.000067516 -0.000085559 3 1 0.000054646 0.000082081 0.000031340 4 6 -0.000786166 -0.000285047 0.000054181 5 1 -0.000012739 -0.000027818 -0.000045236 6 1 0.000047172 0.000023627 0.000059001 7 8 0.001953784 0.000168381 0.000041509 8 1 -0.000680985 0.000074518 -0.000077001 9 7 0.001485022 -0.000480395 -0.000027135 10 1 -0.000403831 0.000348827 -0.000001544 11 1 -0.000428366 0.000314875 -0.000043860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953784 RMS 0.000551009 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3541040734 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 130.3541040734 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. Keep R1 integrals in memory in canonical form, NReq= 4614291. SCF Done: E(RB+HF-LYP) = -210.374012510 A.U. after 9 cycles Convg = 0.4019D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 4282121. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 32.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14046 -14.32214 -10.22712 -10.20869 -1.01203 Alpha occ. eigenvalues -- -0.88551 -0.71302 -0.61821 -0.51460 -0.48864 Alpha occ. eigenvalues -- -0.44859 -0.43205 -0.38761 -0.36378 -0.33054 Alpha occ. eigenvalues -- -0.27858 -0.23402 Alpha virt. eigenvalues -- 0.06923 0.07597 0.12467 0.14336 0.15518 Alpha virt. eigenvalues -- 0.17947 0.19136 0.22102 0.25297 0.26700 Alpha virt. eigenvalues -- 0.53555 0.55621 0.57120 0.58167 0.66437 Alpha virt. eigenvalues -- 0.66492 0.72285 0.78976 0.80027 0.81817 Alpha virt. eigenvalues -- 0.86170 0.86951 0.91356 0.92814 0.92906 Alpha virt. eigenvalues -- 0.94176 0.96231 1.04125 1.04962 1.19068 Alpha virt. eigenvalues -- 1.36235 1.39668 1.47396 1.50998 1.56982 Alpha virt. eigenvalues -- 1.62516 1.78800 1.81922 1.93183 1.97762 Alpha virt. eigenvalues -- 2.00577 2.02625 2.06822 2.16896 2.21024 Alpha virt. eigenvalues -- 2.26918 2.38623 2.43999 2.46984 2.51654 Alpha virt. eigenvalues -- 2.61281 2.76537 2.86665 3.70036 3.81604 Alpha virt. eigenvalues -- 4.21182 4.42780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.905237 0.350291 0.371067 0.355632 -0.045457 -0.049645 2 H 0.350291 0.670578 -0.046438 -0.057822 0.006901 -0.006170 3 H 0.371067 -0.046438 0.599472 -0.042229 -0.006807 0.006061 4 C 0.355632 -0.057822 -0.042229 5.013941 0.369680 0.368351 5 H -0.045457 0.006901 -0.006807 0.369680 0.578491 -0.035607 6 H -0.049645 -0.006170 0.006061 0.368351 -0.035607 0.611315 7 O 0.238884 -0.031992 -0.036101 -0.037558 0.006588 0.001517 8 H -0.033242 -0.006313 0.007830 -0.004981 -0.000858 0.005927 9 N -0.051666 0.005254 0.003079 0.295765 -0.032168 -0.035653 10 H -0.003022 0.006453 -0.000471 -0.047877 0.006625 -0.004465 11 H -0.002771 -0.000408 0.005031 -0.047411 -0.005026 0.006864 7 8 9 10 11 1 C 0.238884 -0.033242 -0.051666 -0.003022 -0.002771 2 H -0.031992 -0.006313 0.005254 0.006453 -0.000408 3 H -0.036101 0.007830 0.003079 -0.000471 0.005031 4 C -0.037558 -0.004981 0.295765 -0.047877 -0.047411 5 H 0.006588 -0.000858 -0.032168 0.006625 -0.005026 6 H 0.001517 0.005927 -0.035653 -0.004465 0.006864 7 O 8.223504 0.236465 0.003155 0.000025 0.000025 8 H 0.236465 0.404669 0.000027 0.000000 0.000027 9 N 0.003155 0.000027 6.891026 0.314405 0.316127 10 H 0.000025 0.000000 0.314405 0.471362 -0.034632 11 H 0.000025 0.000027 0.316127 -0.034632 0.467867 Mulliken atomic charges: 1 1 C -0.035309 2 H 0.109666 3 H 0.139505 4 C -0.165491 5 H 0.157637 6 H 0.131505 7 O -0.604512 8 H 0.390448 9 N -0.709352 10 H 0.291596 11 H 0.294307 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.213862 2 H 0.000000 3 H 0.000000 4 C 0.123651 5 H 0.000000 6 H 0.000000 7 O -0.214064 8 H 0.000000 9 N -0.123449 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.498674 2 H -0.106388 3 H -0.052260 4 C 0.320563 5 H -0.040531 6 H -0.063207 7 O -0.594661 8 H 0.238528 9 N -0.443703 10 H 0.121190 11 H 0.121796 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340026 2 H 0.000000 3 H 0.000000 4 C 0.216825 5 H 0.000000 6 H 0.000000 7 O -0.356133 8 H 0.000000 9 N -0.200718 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.4662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0737 Y= -0.7157 Z= 1.2363 Tot= 1.4304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9381 YY= -24.4060 ZZ= -23.0937 XY= 4.9200 XZ= 2.7578 YZ= 1.2273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4588 YY= 2.0733 ZZ= 3.3856 XY= 4.9200 XZ= 2.7578 YZ= 1.2273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.9325 YYY= 0.0554 ZZZ= 0.7468 XYY= 2.3791 XXY= -4.1700 XXZ= 6.1466 XZZ= 0.1123 YZZ= -0.3663 YYZ= 0.3117 XYZ= 2.1721 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.1567 YYYY= -69.4965 ZZZZ= -41.1536 XXXY= 32.8974 XXXZ= 12.3137 YYYX= 6.2645 YYYZ= 1.7239 ZZZX= 1.5870 ZZZY= 0.9488 XXYY= -61.9062 XXZZ= -53.3937 YYZZ= -16.4972 XXYZ= 4.6673 YYXZ= 1.5522 ZZXY= 4.0425 N-N= 1.303541040734D+02 E-N=-7.518647267096D+02 KE= 2.084684412042D+02 Exact polarizability: 35.586 3.297 31.295 0.457 1.135 31.914 Approx polarizability: 43.930 4.832 40.883 -0.234 1.984 44.516 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001311501 0.000315237 0.000085413 2 1 -0.000119821 0.000005899 0.000048073 3 1 0.000007831 0.000031478 -0.000000979 4 6 0.000963530 0.000258796 0.000033168 5 1 -0.000031647 -0.000020174 0.000049861 6 1 -0.000070101 -0.000023806 -0.000106109 7 8 -0.001876644 -0.000262530 -0.000105088 8 1 0.000532813 -0.000087357 0.000030892 9 7 -0.001649647 0.000183065 -0.000032503 10 1 0.000482826 -0.000183563 -0.000074811 11 1 0.000449360 -0.000217045 0.000072084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001876644 RMS 0.000551536 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3541040734 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 130.3541040734 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. Keep R1 integrals in memory in canonical form, NReq= 4614291. SCF Done: E(RB+HF-LYP) = -210.374730580 A.U. after 9 cycles Convg = 0.4881D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 4282121. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 32.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14426 -14.31716 -10.22698 -10.20834 -1.01558 Alpha occ. eigenvalues -- -0.88153 -0.71242 -0.61805 -0.51383 -0.48791 Alpha occ. eigenvalues -- -0.44701 -0.43160 -0.38699 -0.36424 -0.33185 Alpha occ. eigenvalues -- -0.28034 -0.23130 Alpha virt. eigenvalues -- 0.06906 0.07665 0.12764 0.14321 0.15611 Alpha virt. eigenvalues -- 0.18378 0.19142 0.22061 0.25433 0.26728 Alpha virt. eigenvalues -- 0.53594 0.55656 0.57170 0.58203 0.66507 Alpha virt. eigenvalues -- 0.66645 0.72808 0.78864 0.80057 0.81957 Alpha virt. eigenvalues -- 0.86194 0.86936 0.91959 0.92789 0.92823 Alpha virt. eigenvalues -- 0.94191 0.96808 1.03658 1.04637 1.18894 Alpha virt. eigenvalues -- 1.36322 1.39808 1.47485 1.50888 1.57054 Alpha virt. eigenvalues -- 1.62406 1.78499 1.81975 1.93208 1.97876 Alpha virt. eigenvalues -- 2.00693 2.02737 2.07035 2.16912 2.21030 Alpha virt. eigenvalues -- 2.26937 2.38622 2.43905 2.47334 2.51568 Alpha virt. eigenvalues -- 2.61311 2.76698 2.86435 3.69975 3.81729 Alpha virt. eigenvalues -- 4.21214 4.42805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.915287 0.352944 0.372171 0.355234 -0.046387 -0.050913 2 H 0.352944 0.659944 -0.044951 -0.056832 0.006893 -0.006134 3 H 0.372171 -0.044951 0.589375 -0.041445 -0.006764 0.006065 4 C 0.355234 -0.056832 -0.041445 5.005244 0.368466 0.366367 5 H -0.046387 0.006893 -0.006764 0.368466 0.587946 -0.036785 6 H -0.050913 -0.006134 0.006065 0.366367 -0.036785 0.622956 7 O 0.233535 -0.031978 -0.035565 -0.036893 0.006642 0.001546 8 H -0.034013 -0.006298 0.007851 -0.004971 -0.000859 0.006156 9 N -0.052462 0.005252 0.003085 0.302008 -0.032333 -0.035896 10 H -0.003058 0.006194 -0.000466 -0.047368 0.006600 -0.004465 11 H -0.002789 -0.000412 0.004838 -0.046841 -0.005031 0.006839 7 8 9 10 11 1 C 0.233535 -0.034013 -0.052462 -0.003058 -0.002789 2 H -0.031978 -0.006298 0.005252 0.006194 -0.000412 3 H -0.035565 0.007851 0.003085 -0.000466 0.004838 4 C -0.036893 -0.004971 0.302008 -0.047368 -0.046841 5 H 0.006642 -0.000859 -0.032333 0.006600 -0.005031 6 H 0.001546 0.006156 -0.035896 -0.004465 0.006839 7 O 8.234096 0.234765 0.003147 0.000026 0.000026 8 H 0.234765 0.412238 0.000022 0.000000 0.000027 9 N 0.003147 0.000022 6.880635 0.316150 0.318034 10 H 0.000026 0.000000 0.316150 0.463266 -0.033822 11 H 0.000026 0.000027 0.318034 -0.033822 0.458710 Mulliken atomic charges: 1 1 C -0.039547 2 H 0.115379 3 H 0.145805 4 C -0.162967 5 H 0.151613 6 H 0.124262 7 O -0.609347 8 H 0.385081 9 N -0.707642 10 H 0.296942 11 H 0.300420 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.221637 2 H 0.000000 3 H 0.000000 4 C 0.112908 5 H 0.000000 6 H 0.000000 7 O -0.224266 8 H 0.000000 9 N -0.110279 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.493450 2 H -0.100225 3 H -0.046709 4 C 0.327467 5 H -0.046174 6 H -0.070012 7 O -0.599430 8 H 0.230837 9 N -0.446362 10 H 0.127785 11 H 0.129374 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.346516 2 H 0.000000 3 H 0.000000 4 C 0.211281 5 H 0.000000 6 H 0.000000 7 O -0.368593 8 H 0.000000 9 N -0.189203 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.4096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2604 Y= -0.8817 Z= 1.2284 Tot= 1.5344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8839 YY= -24.4028 ZZ= -23.0751 XY= 4.9467 XZ= 2.7344 YZ= 1.2148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4300 YY= 2.0511 ZZ= 3.3788 XY= 4.9467 XZ= 2.7344 YZ= 1.2148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6853 YYY= -0.3472 ZZZ= 0.7537 XYY= 2.2719 XXY= -4.5175 XXZ= 6.1004 XZZ= -0.0196 YZZ= -0.5678 YYZ= 0.2899 XYZ= 2.1502 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.5410 YYYY= -69.4996 ZZZZ= -41.0882 XXXY= 33.0589 XXXZ= 12.2031 YYYX= 6.3182 YYYZ= 1.6940 ZZZX= 1.5347 ZZZY= 0.9233 XXYY= -61.8308 XXZZ= -53.2720 YYZZ= -16.4796 XXYZ= 4.6312 YYXZ= 1.5326 ZZXY= 4.0908 N-N= 1.303541040734D+02 E-N=-7.518792694169D+02 KE= 2.084695024411D+02 Exact polarizability: 35.588 3.274 31.272 0.492 1.171 31.864 Approx polarizability: 43.928 4.785 40.839 -0.179 2.050 44.444 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359348 -0.000749862 0.000219566 2 1 0.000086153 0.000196752 -0.000305359 3 1 0.000067403 0.000170957 0.000225706 4 6 0.000017598 -0.000572915 -0.000023733 5 1 0.000009800 0.000037504 -0.000198731 6 1 0.000059608 0.000153171 0.000235577 7 8 0.000265256 0.000892938 -0.000295582 8 1 -0.000085708 -0.000443822 0.000211311 9 7 -0.000189967 0.000489697 -0.000039760 10 1 0.000084717 -0.000095411 -0.000207827 11 1 0.000044486 -0.000079009 0.000178831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892938 RMS 0.000301387 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3541040734 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 130.3541040734 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. Keep R1 integrals in memory in canonical form, NReq= 4614291. SCF Done: E(RB+HF-LYP) = -210.373642935 A.U. after 9 cycles Convg = 0.5129D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 4282121. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 32.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14421 -14.31800 -10.22967 -10.20601 -1.01570 Alpha occ. eigenvalues -- -0.88197 -0.71310 -0.61800 -0.51438 -0.48829 Alpha occ. eigenvalues -- -0.44756 -0.43300 -0.38655 -0.36280 -0.33262 Alpha occ. eigenvalues -- -0.28065 -0.23127 Alpha virt. eigenvalues -- 0.07021 0.07495 0.12558 0.14366 0.15575 Alpha virt. eigenvalues -- 0.18044 0.19251 0.21946 0.25378 0.26814 Alpha virt. eigenvalues -- 0.53530 0.55472 0.57214 0.58329 0.66508 Alpha virt. eigenvalues -- 0.66613 0.72799 0.78987 0.80188 0.81936 Alpha virt. eigenvalues -- 0.85936 0.86752 0.91725 0.92654 0.93241 Alpha virt. eigenvalues -- 0.94192 0.96539 1.03807 1.04663 1.18896 Alpha virt. eigenvalues -- 1.36251 1.39826 1.47409 1.50905 1.57055 Alpha virt. eigenvalues -- 1.62307 1.78507 1.81945 1.93224 1.97813 Alpha virt. eigenvalues -- 2.00734 2.02739 2.06981 2.16850 2.20993 Alpha virt. eigenvalues -- 2.26965 2.38588 2.43904 2.47290 2.51539 Alpha virt. eigenvalues -- 2.61324 2.76739 2.86339 3.69955 3.81698 Alpha virt. eigenvalues -- 4.21167 4.42815 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.918099 0.347617 0.368514 0.355438 -0.046201 -0.050351 2 H 0.347617 0.679321 -0.047728 -0.057169 0.006888 -0.006118 3 H 0.368514 -0.047728 0.608713 -0.041717 -0.006777 0.006066 4 C 0.355438 -0.057169 -0.041717 5.004081 0.371571 0.370502 5 H -0.046201 0.006888 -0.006777 0.371571 0.571212 -0.034376 6 H -0.050351 -0.006118 0.006066 0.370502 -0.034376 0.602163 7 O 0.235419 -0.032313 -0.036258 -0.037171 0.006384 0.001504 8 H -0.033438 -0.006331 0.007894 -0.004610 -0.000837 0.005832 9 N -0.052188 0.005419 0.003223 0.300675 -0.031901 -0.035238 10 H -0.003363 0.006524 -0.000462 -0.048016 0.006577 -0.004388 11 H -0.003083 -0.000402 0.005137 -0.047686 -0.004973 0.006822 7 8 9 10 11 1 C 0.235419 -0.033438 -0.052188 -0.003363 -0.003083 2 H -0.032313 -0.006331 0.005419 0.006524 -0.000402 3 H -0.036258 0.007894 0.003223 -0.000462 0.005137 4 C -0.037171 -0.004610 0.300675 -0.048016 -0.047686 5 H 0.006384 -0.000837 -0.031901 0.006577 -0.004973 6 H 0.001504 0.005832 -0.035238 -0.004388 0.006822 7 O 8.231685 0.236946 0.003162 0.000029 0.000030 8 H 0.236946 0.403217 0.000020 0.000001 0.000027 9 N 0.003162 0.000020 6.877525 0.314044 0.315653 10 H 0.000029 0.000001 0.314044 0.473334 -0.034733 11 H 0.000030 0.000027 0.315653 -0.034733 0.470476 Mulliken atomic charges: 1 1 C -0.036463 2 H 0.104293 3 H 0.133397 4 C -0.165899 5 H 0.162434 6 H 0.137583 7 O -0.609417 8 H 0.391280 9 N -0.700395 10 H 0.290454 11 H 0.292732 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.201228 2 H 0.000000 3 H 0.000000 4 C 0.134119 5 H 0.000000 6 H 0.000000 7 O -0.218137 8 H 0.000000 9 N -0.117209 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.503938 2 H -0.111554 3 H -0.058067 4 C 0.316374 5 H -0.035774 6 H -0.057609 7 O -0.603358 8 H 0.239858 9 N -0.433662 10 H 0.119849 11 H 0.120005 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.334316 2 H 0.000000 3 H 0.000000 4 C 0.222992 5 H 0.000000 6 H 0.000000 7 O -0.363500 8 H 0.000000 9 N -0.193808 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.4451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2290 Y= -0.5811 Z= 1.2395 Tot= 1.3880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8976 YY= -24.4106 ZZ= -23.1012 XY= 4.9060 XZ= 2.7631 YZ= 1.2297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4278 YY= 2.0592 ZZ= 3.3686 XY= 4.9060 XZ= 2.7631 YZ= 1.2297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.0730 YYY= 0.4264 ZZZ= 0.7363 XYY= 2.2291 XXY= -3.9569 XXZ= 6.1694 XZZ= 0.0344 YZZ= -0.2123 YYZ= 0.3218 XYZ= 2.1798 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.6827 YYYY= -69.5137 ZZZZ= -41.1825 XXXY= 32.8050 XXXZ= 12.3414 YYYX= 6.2487 YYYZ= 1.7324 ZZZX= 1.5947 ZZZY= 0.9534 XXYY= -61.9010 XXZZ= -53.3921 YYZZ= -16.5118 XXYZ= 4.6715 YYXZ= 1.5530 ZZXY= 4.0315 N-N= 1.303541040734D+02 E-N=-7.518689548551D+02 KE= 2.084699318751D+02 Exact polarizability: 35.627 3.281 31.311 0.460 1.133 31.935 Approx polarizability: 43.995 4.803 40.918 -0.222 1.974 44.546 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323352 0.000797710 -0.000040734 2 1 -0.000074990 -0.000138028 0.000269802 3 1 -0.000006135 -0.000074284 -0.000197812 4 6 0.000154443 0.000529724 0.000110398 5 1 -0.000053009 -0.000070782 0.000200442 6 1 -0.000081651 -0.000135273 -0.000279726 7 8 -0.000225945 -0.000991233 0.000234337 8 1 -0.000065541 0.000437978 -0.000257432 9 7 0.000053830 -0.000777868 -0.000019127 10 1 -0.000003547 0.000253897 0.000130167 11 1 -0.000020807 0.000168159 -0.000150314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991233 RMS 0.000323079 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3541040734 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 130.3541040734 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. Keep R1 integrals in memory in canonical form, NReq= 4614291. SCF Done: E(RB+HF-LYP) = -210.373270388 A.U. after 9 cycles Convg = 0.3051D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 4282121. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 32.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14463 -14.31769 -10.22854 -10.20715 -1.01605 Alpha occ. eigenvalues -- -0.88184 -0.71290 -0.61815 -0.51439 -0.48839 Alpha occ. eigenvalues -- -0.44735 -0.43242 -0.38676 -0.36349 -0.33223 Alpha occ. eigenvalues -- -0.28078 -0.23142 Alpha virt. eigenvalues -- 0.06841 0.07466 0.12746 0.14326 0.15518 Alpha virt. eigenvalues -- 0.18172 0.19199 0.21990 0.25395 0.26763 Alpha virt. eigenvalues -- 0.53553 0.55535 0.57213 0.58267 0.66498 Alpha virt. eigenvalues -- 0.66615 0.72790 0.78864 0.80144 0.81920 Alpha virt. eigenvalues -- 0.86102 0.86743 0.91822 0.92754 0.93033 Alpha virt. eigenvalues -- 0.94178 0.96658 1.03687 1.04649 1.18895 Alpha virt. eigenvalues -- 1.36276 1.39820 1.47436 1.50899 1.57040 Alpha virt. eigenvalues -- 1.62341 1.78504 1.81950 1.93211 1.97836 Alpha virt. eigenvalues -- 2.00703 2.02724 2.07007 2.16868 2.20988 Alpha virt. eigenvalues -- 2.26943 2.38593 2.43896 2.47297 2.51536 Alpha virt. eigenvalues -- 2.61308 2.76712 2.86375 3.69952 3.81701 Alpha virt. eigenvalues -- 4.21181 4.42802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.918218 0.347108 0.372220 0.355507 -0.045599 -0.051372 2 H 0.347108 0.681748 -0.046398 -0.057858 0.006884 -0.006197 3 H 0.372220 -0.046398 0.589201 -0.040881 -0.006663 0.006058 4 C 0.355507 -0.057858 -0.040881 5.004482 0.371784 0.366722 5 H -0.045599 0.006884 -0.006663 0.371784 0.568616 -0.035428 6 H -0.051372 -0.006197 0.006058 0.366722 -0.035428 0.622100 7 O 0.234491 -0.032523 -0.035422 -0.036872 0.006377 0.001532 8 H -0.033798 -0.006490 0.007872 -0.004937 -0.000855 0.006125 9 N -0.052359 0.005418 0.003096 0.301441 -0.031561 -0.036141 10 H -0.003412 0.006532 -0.000461 -0.048330 0.006590 -0.004462 11 H -0.002781 -0.000409 0.004865 -0.046653 -0.004938 0.006816 7 8 9 10 11 1 C 0.234491 -0.033798 -0.052359 -0.003412 -0.002781 2 H -0.032523 -0.006490 0.005418 0.006532 -0.000409 3 H -0.035422 0.007872 0.003096 -0.000461 0.004865 4 C -0.036872 -0.004937 0.301441 -0.048330 -0.046653 5 H 0.006377 -0.000855 -0.031561 0.006590 -0.004938 6 H 0.001532 0.006125 -0.036141 -0.004462 0.006816 7 O 8.230601 0.234562 0.003152 0.000029 0.000027 8 H 0.234562 0.412568 0.000021 0.000000 0.000027 9 N 0.003152 0.000021 6.879088 0.313425 0.318271 10 H 0.000029 0.000000 0.313425 0.475939 -0.034313 11 H 0.000027 0.000027 0.318271 -0.034313 0.457761 Mulliken atomic charges: 1 1 C -0.038223 2 H 0.102185 3 H 0.146513 4 C -0.164406 5 H 0.164793 6 H 0.124247 7 O -0.605954 8 H 0.384904 9 N -0.703851 10 H 0.288463 11 H 0.301328 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.210475 2 H 0.000000 3 H 0.000000 4 C 0.124634 5 H 0.000000 6 H 0.000000 7 O -0.221050 8 H 0.000000 9 N -0.114060 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.498903 2 H -0.112112 3 H -0.047020 4 C 0.321576 5 H -0.034767 6 H -0.068983 7 O -0.596848 8 H 0.230874 9 N -0.439585 10 H 0.118177 11 H 0.129784 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339772 2 H 0.000000 3 H 0.000000 4 C 0.217827 5 H 0.000000 6 H 0.000000 7 O -0.365975 8 H 0.000000 9 N -0.191624 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.4426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2470 Y= -0.7369 Z= 1.0808 Tot= 1.3312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8955 YY= -24.4130 ZZ= -23.0976 XY= 4.9130 XZ= 2.7876 YZ= 1.2362 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4268 YY= 2.0557 ZZ= 3.3711 XY= 4.9130 XZ= 2.7876 YZ= 1.2362 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8649 YYY= 0.0143 ZZZ= 0.4333 XYY= 2.2338 XXY= -4.2695 XXZ= 5.8236 XZZ= -0.0048 YZZ= -0.3743 YYZ= 0.0905 XYZ= 2.1549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.6528 YYYY= -69.5299 ZZZZ= -41.1664 XXXY= 32.8681 XXXZ= 12.4946 YYYX= 6.2648 YYYZ= 1.7386 ZZZX= 1.6514 ZZZY= 0.9747 XXYY= -61.8889 XXZZ= -53.3801 YYZZ= -16.5063 XXYZ= 4.7139 YYXZ= 1.5781 ZZXY= 4.0385 N-N= 1.303541040734D+02 E-N=-7.518680074805D+02 KE= 2.084704381996D+02 Exact polarizability: 35.627 3.294 31.310 0.461 1.116 31.920 Approx polarizability: 43.986 4.814 40.906 -0.220 1.956 44.545 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025644 0.000149148 -0.000630970 2 1 -0.000046771 -0.000163232 0.000295773 3 1 0.000075879 0.000221659 0.000160657 4 6 0.000084288 -0.000037708 -0.000351958 5 1 -0.000057144 -0.000179323 0.000163015 6 1 0.000053280 0.000189078 0.000139814 7 8 0.000065043 -0.000355034 0.000519027 8 1 -0.000200329 0.000212012 -0.000306268 9 7 -0.000055431 -0.000160154 0.000261785 10 1 0.000192353 -0.000187581 -0.000115643 11 1 -0.000136812 0.000311136 -0.000135231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630970 RMS 0.000231317 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. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3541040734 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 130.3541040734 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. Keep R1 integrals in memory in canonical form, NReq= 4614291. SCF Done: E(RB+HF-LYP) = -210.375105299 A.U. after 8 cycles Convg = 0.8500D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Store integrals in memory, NReq= 4282121. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 32.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14384 -14.31747 -10.22812 -10.20720 -1.01522 Alpha occ. eigenvalues -- -0.88166 -0.71261 -0.61792 -0.51381 -0.48780 Alpha occ. eigenvalues -- -0.44723 -0.43216 -0.38681 -0.36354 -0.33227 Alpha occ. eigenvalues -- -0.28022 -0.23116 Alpha virt. eigenvalues -- 0.07112 0.07660 0.12611 0.14401 0.15576 Alpha virt. eigenvalues -- 0.18322 0.19149 0.22018 0.25416 0.26778 Alpha virt. eigenvalues -- 0.53576 0.55598 0.57176 0.58256 0.66512 Alpha virt. eigenvalues -- 0.66642 0.72817 0.78994 0.80099 0.81973 Alpha virt. eigenvalues -- 0.86020 0.86947 0.91851 0.92708 0.93026 Alpha virt. eigenvalues -- 0.94195 0.96696 1.03776 1.04651 1.18896 Alpha virt. eigenvalues -- 1.36299 1.39813 1.47459 1.50893 1.57069 Alpha virt. eigenvalues -- 1.62372 1.78502 1.81970 1.93221 1.97854 Alpha virt. eigenvalues -- 2.00724 2.02752 2.07009 2.16894 2.21034 Alpha virt. eigenvalues -- 2.26960 2.38616 2.43912 2.47326 2.51570 Alpha virt. eigenvalues -- 2.61326 2.76725 2.86398 3.69977 3.81725 Alpha virt. eigenvalues -- 4.21201 4.42816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914999 0.353403 0.368470 0.355336 -0.047002 -0.049904 2 H 0.353403 0.657575 -0.046252 -0.056154 0.006896 -0.006056 3 H 0.368470 -0.046252 0.608879 -0.042293 -0.006881 0.006074 4 C 0.355336 -0.056154 -0.042293 5.004648 0.368192 0.370176 5 H -0.047002 0.006896 -0.006881 0.368192 0.590622 -0.035705 6 H -0.049904 -0.006056 0.006074 0.370176 -0.035705 0.602974 7 O 0.234490 -0.031771 -0.036409 -0.037193 0.006650 0.001518 8 H -0.033644 -0.006144 0.007874 -0.004643 -0.000841 0.005861 9 N -0.052293 0.005252 0.003211 0.301289 -0.032678 -0.034999 10 H -0.003011 0.006186 -0.000467 -0.047056 0.006587 -0.004391 11 H -0.003090 -0.000406 0.005108 -0.047872 -0.005067 0.006846 7 8 9 10 11 1 C 0.234490 -0.033644 -0.052293 -0.003011 -0.003090 2 H -0.031771 -0.006144 0.005252 0.006186 -0.000406 3 H -0.036409 0.007874 0.003211 -0.000467 0.005108 4 C -0.037193 -0.004643 0.301289 -0.047056 -0.047872 5 H 0.006650 -0.000841 -0.032678 0.006587 -0.005067 6 H 0.001518 0.005861 -0.034999 -0.004391 0.006846 7 O 8.235180 0.237142 0.003156 0.000026 0.000029 8 H 0.237142 0.402891 0.000021 0.000001 0.000027 9 N 0.003156 0.000021 6.879070 0.316726 0.315407 10 H 0.000026 0.000001 0.316726 0.460740 -0.034247 11 H 0.000029 0.000027 0.315407 -0.034247 0.471452 Mulliken atomic charges: 1 1 C -0.037755 2 H 0.117470 3 H 0.132688 4 C -0.164430 5 H 0.149227 6 H 0.137606 7 O -0.612818 8 H 0.391455 9 N -0.704163 10 H 0.298907 11 H 0.291813 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.212402 2 H 0.000000 3 H 0.000000 4 C 0.122403 5 H 0.000000 6 H 0.000000 7 O -0.221363 8 H 0.000000 9 N -0.113443 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.498504 2 H -0.099675 3 H -0.057757 4 C 0.322283 5 H -0.047199 6 H -0.058622 7 O -0.605959 8 H 0.239827 9 N -0.440408 10 H 0.129424 11 H 0.119582 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.341072 2 H 0.000000 3 H 0.000000 4 C 0.216462 5 H 0.000000 6 H 0.000000 7 O -0.366132 8 H 0.000000 9 N -0.191402 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.4124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2424 Y= -0.7259 Z= 1.3872 Tot= 1.5843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8862 YY= -24.4002 ZZ= -23.0791 XY= 4.9396 XZ= 2.7100 YZ= 1.2086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4310 YY= 2.0550 ZZ= 3.3761 XY= 4.9396 XZ= 2.7100 YZ= 1.2086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8938 YYY= 0.0651 ZZZ= 1.0566 XYY= 2.2675 XXY= -4.2047 XXZ= 6.4459 XZZ= 0.0199 YZZ= -0.4056 YYZ= 0.5213 XYZ= 2.1750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.5728 YYYY= -69.4822 ZZZZ= -41.1065 XXXY= 32.9948 XXXZ= 12.0505 YYYX= 6.3015 YYYZ= 1.6888 ZZZX= 1.4781 ZZZY= 0.9028 XXYY= -61.8429 XXZZ= -53.2851 YYZZ= -16.4856 XXYZ= 4.5891 YYXZ= 1.5075 ZZXY= 4.0835 N-N= 1.303541040734D+02 E-N=-7.518801549859D+02 KE= 2.084689913831D+02 Exact polarizability: 35.588 3.261 31.272 0.491 1.187 31.878 Approx polarizability: 43.935 4.775 40.850 -0.181 2.067 44.445 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061663 -0.000099882 0.000805011 2 1 0.000058537 0.000230287 -0.000319237 3 1 -0.000014130 -0.000115098 -0.000141196 4 6 0.000088703 -0.000006271 0.000445703 5 1 0.000013479 0.000138724 -0.000174311 6 1 -0.000076404 -0.000184117 -0.000177800 7 8 -0.000024545 0.000256698 -0.000585660 8 1 0.000049398 -0.000225398 0.000266684 9 7 -0.000081355 -0.000126857 -0.000325253 10 1 -0.000111955 0.000348633 0.000052305 11 1 0.000159935 -0.000216718 0.000153754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805011 RMS 0.000250856 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= 1.0294927305D-04 Isotropic polarizability= 32.93 Bohr**3. 1 2 3 1 0.356080D+02 2 0.327765D+01 0.312903D+02 3 0.475888D+00 0.115160D+01 0.318986D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 8.1009365976D-06 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 3 D= 4.5684775267D-04 Max difference in off-diagonal hyperpolarizabilities= 4.7658288014D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.135856D+02 K= 2 block: 1 2 1 -0.103128D+02 2 -0.196863D+01 -0.102485D+02 K= 3 block: 1 2 3 1 0.102165D+02 2 0.866345D+01 0.995408D+01 3 -0.775993D+01 -0.186791D+02 0.111387D+02 Full mass-weighted force constant matrix: Low frequencies --- -19.1052 -0.0017 -0.0015 -0.0015 7.4310 30.0372 Low frequencies --- 149.5107 267.7592 297.1282 Diagonal vibrational polarizability: 23.9800854 19.4906868 32.0815119 Diagonal vibrational hyperpolarizability: 0.6293249 89.0559961 59.3279198 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 -- 149.5100 267.7567 297.1214 Red. masses -- 2.4666 2.0702 1.2053 Frc consts -- 0.0325 0.0874 0.0627 IR Inten -- 2.7246 30.6169 92.2545 Raman Activ -- 0.0660 0.2202 1.5864 Depolar (P) -- 0.7127 0.7471 0.7499 Depolar (U) -- 0.8323 0.8553 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.19 -0.07 0.15 0.00 0.02 -0.04 -0.01 2 1 0.17 0.17 0.30 -0.15 0.15 -0.01 0.09 -0.11 -0.05 3 1 -0.16 -0.12 0.32 -0.18 0.16 0.00 0.03 0.01 -0.06 4 6 0.00 0.02 0.18 -0.06 0.16 -0.01 0.01 -0.05 0.04 5 1 0.16 0.13 0.27 -0.15 0.15 -0.02 0.10 0.01 0.09 6 1 -0.16 -0.10 0.30 -0.18 0.17 -0.01 -0.02 -0.10 0.09 7 8 -0.01 -0.02 -0.16 0.05 -0.10 -0.01 -0.02 0.06 -0.03 8 1 0.16 0.10 -0.29 0.39 -0.51 0.25 0.11 -0.24 0.18 9 7 0.00 -0.01 -0.15 0.04 -0.13 -0.01 -0.02 0.03 -0.06 10 1 -0.16 -0.15 -0.26 0.13 0.00 0.09 -0.33 0.57 0.25 11 1 0.16 0.11 -0.29 0.28 -0.33 0.11 0.20 -0.44 0.29 4 5 6 A A A Frequencies -- 333.2134 467.5794 783.9259 Red. masses -- 1.2078 4.3754 1.0945 Frc consts -- 0.0790 0.5636 0.3963 IR Inten -- 80.5742 8.9497 1.2183 Raman Activ -- 4.5586 6.3041 0.1008 Depolar (P) -- 0.7499 0.4063 0.7235 Depolar (U) -- 0.8571 0.5778 0.8396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.16 0.08 -0.02 0.00 0.00 0.05 2 1 -0.09 -0.05 -0.09 0.19 0.07 -0.03 0.12 -0.39 -0.19 3 1 -0.04 0.10 -0.11 0.22 0.09 -0.02 -0.13 0.36 -0.24 4 6 0.00 0.05 0.03 -0.18 -0.06 0.01 0.00 0.01 0.07 5 1 -0.01 0.15 0.09 -0.27 -0.01 0.03 0.04 -0.46 -0.21 6 1 -0.05 -0.04 0.12 -0.25 -0.06 0.02 -0.05 0.42 -0.29 7 8 0.02 -0.07 0.04 0.31 -0.07 0.02 0.00 0.00 -0.01 8 1 -0.36 0.62 -0.44 0.29 0.14 -0.14 0.05 0.05 -0.06 9 7 0.03 -0.03 -0.02 -0.29 0.03 0.00 0.00 0.00 -0.01 10 1 -0.04 0.19 0.11 -0.43 0.07 0.01 -0.14 -0.05 -0.06 11 1 0.20 -0.26 0.14 -0.43 0.08 -0.01 0.13 0.04 -0.07 7 8 9 A A A Frequencies -- 877.3472 998.2726 1043.0095 Red. masses -- 1.5355 1.2164 3.0119 Frc consts -- 0.6964 0.7142 1.9305 IR Inten -- 175.9901 24.8973 67.7020 Raman Activ -- 5.3618 0.6834 1.8973 Depolar (P) -- 0.1780 0.7107 0.6108 Depolar (U) -- 0.3021 0.8309 0.7584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.01 0.01 0.04 0.09 -0.01 0.27 -0.05 2 1 -0.09 0.08 -0.01 -0.01 -0.28 -0.12 -0.20 0.34 -0.02 3 1 -0.08 0.09 -0.01 0.03 0.33 -0.15 0.10 0.18 0.00 4 6 -0.02 -0.07 0.00 0.02 -0.03 -0.07 0.18 -0.21 0.03 5 1 -0.09 -0.03 0.02 0.36 0.15 0.08 -0.01 -0.24 -0.01 6 1 -0.08 -0.05 0.00 -0.26 -0.21 0.12 0.46 -0.19 -0.03 7 8 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 -0.09 -0.06 0.03 8 1 0.05 0.00 -0.02 0.27 0.06 -0.12 0.31 0.05 -0.13 9 7 0.16 -0.05 0.00 -0.02 0.00 -0.01 -0.10 0.03 0.01 10 1 -0.57 0.33 0.10 0.44 0.05 0.08 -0.15 -0.20 -0.11 11 1 -0.58 0.32 -0.12 -0.39 -0.08 0.13 0.36 -0.10 0.00 10 11 12 A A A Frequencies -- 1082.1898 1109.3181 1150.1372 Red. masses -- 4.6049 2.7678 1.2417 Frc consts -- 3.1774 2.0068 0.9677 IR Inten -- 64.6791 2.2937 7.9467 Raman Activ -- 5.8575 2.3041 4.1923 Depolar (P) -- 0.6518 0.6321 0.5098 Depolar (U) -- 0.7892 0.7746 0.6753 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 0.04 -0.01 0.02 -0.02 -0.01 -0.04 -0.08 0.06 2 1 0.35 -0.04 -0.03 0.03 0.08 0.04 -0.44 -0.22 -0.06 3 1 0.55 -0.02 0.01 -0.27 -0.02 0.02 0.40 0.05 -0.08 4 6 -0.07 0.13 -0.01 0.26 0.17 0.00 0.02 0.06 -0.04 5 1 -0.35 0.21 0.00 0.39 0.11 -0.03 -0.20 0.16 0.00 6 1 -0.12 0.16 -0.03 0.15 0.19 -0.01 0.31 -0.06 0.03 7 8 -0.28 -0.13 0.03 -0.01 0.01 0.00 0.00 0.03 -0.01 8 1 0.06 -0.07 -0.10 -0.29 -0.06 0.09 0.49 0.14 -0.18 9 7 0.01 -0.01 0.00 -0.17 -0.16 0.01 -0.01 -0.03 0.02 10 1 -0.19 0.05 0.01 -0.39 0.03 0.08 -0.29 -0.02 -0.02 11 1 -0.02 0.08 -0.05 -0.54 -0.01 -0.03 0.12 0.06 -0.07 13 14 15 A A A Frequencies -- 1316.6675 1349.2750 1390.2336 Red. masses -- 1.3347 1.1916 1.1852 Frc consts -- 1.3633 1.2781 1.3497 IR Inten -- 5.1311 11.3419 10.0331 Raman Activ -- 2.8269 4.8127 17.6248 Depolar (P) -- 0.7484 0.6889 0.7499 Depolar (U) -- 0.8561 0.8158 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.11 -0.06 0.02 0.00 0.01 0.03 0.02 2 1 -0.16 0.20 0.02 0.70 -0.07 0.00 -0.19 0.00 -0.02 3 1 0.48 -0.28 0.07 0.01 -0.01 0.01 0.28 0.06 -0.03 4 6 -0.04 0.03 0.11 -0.08 0.03 -0.04 -0.04 0.00 -0.06 5 1 0.47 -0.30 -0.03 0.33 0.04 0.00 0.62 0.01 0.01 6 1 -0.08 0.24 -0.07 0.56 -0.14 0.03 -0.27 -0.09 0.04 7 8 -0.01 0.00 0.02 -0.01 -0.01 0.03 0.01 -0.01 -0.03 8 1 0.31 0.09 -0.11 0.15 0.05 -0.05 -0.31 -0.11 0.10 9 7 0.00 -0.02 -0.03 0.01 -0.03 0.01 0.00 0.00 0.08 10 1 0.21 0.08 0.06 -0.08 0.03 0.02 -0.35 -0.10 -0.04 11 1 -0.23 -0.03 0.04 0.06 0.05 -0.06 0.35 0.12 -0.09 16 17 18 A A A Frequencies -- 1416.8656 1439.9768 1517.2055 Red. masses -- 1.2416 1.3158 1.0844 Frc consts -- 1.4685 1.6074 1.4707 IR Inten -- 22.9608 20.1876 1.3393 Raman Activ -- 0.6506 4.3252 23.9590 Depolar (P) -- 0.7297 0.7182 0.7408 Depolar (U) -- 0.8437 0.8360 0.8511 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.07 -0.13 0.04 0.03 0.01 0.03 0.00 2 1 -0.32 -0.04 0.00 0.43 -0.15 -0.04 -0.07 -0.24 -0.17 3 1 0.24 0.17 -0.04 0.70 -0.04 0.03 -0.09 -0.22 0.20 4 6 -0.07 0.00 0.04 0.09 0.00 0.01 -0.01 -0.07 0.00 5 1 0.00 -0.07 0.01 -0.33 0.09 0.02 0.13 0.52 0.36 6 1 0.61 -0.01 -0.02 -0.25 0.09 -0.03 0.09 0.44 -0.43 7 8 0.02 -0.02 -0.05 0.01 -0.02 -0.02 0.00 0.00 0.00 8 1 -0.49 -0.16 0.16 -0.25 -0.09 0.08 0.02 0.01 -0.01 9 7 0.00 -0.01 -0.05 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.24 0.10 0.05 0.01 -0.01 -0.01 0.00 -0.01 0.00 11 1 -0.21 -0.05 0.03 -0.07 -0.03 0.03 0.02 -0.01 0.00 19 20 21 A A A Frequencies -- 1539.6296 1701.3280 2971.8228 Red. masses -- 1.0928 1.0892 1.0722 Frc consts -- 1.5263 1.8574 5.5792 IR Inten -- 0.0803 21.1667 77.0873 Raman Activ -- 2.5005 9.4175 96.1430 Depolar (P) -- 0.7069 0.6793 0.2219 Depolar (U) -- 0.8283 0.8091 0.3632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 2 1 0.10 0.51 0.36 0.00 -0.02 -0.01 -0.06 -0.51 0.83 3 1 0.10 0.45 -0.43 0.00 -0.02 0.01 -0.02 -0.10 -0.15 4 6 -0.01 -0.04 0.00 -0.02 0.02 0.00 0.00 0.00 0.01 5 1 0.04 0.25 0.17 0.06 0.00 -0.01 0.01 0.03 -0.05 6 1 0.01 0.22 -0.21 0.06 0.00 0.01 -0.01 -0.03 -0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.05 0.05 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 -0.01 -0.31 -0.50 -0.38 -0.01 0.00 0.00 11 1 0.00 -0.02 0.02 -0.30 -0.45 0.45 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3029.3289 3078.8751 3098.5066 Red. masses -- 1.0673 1.0887 1.1015 Frc consts -- 5.7706 6.0803 6.2307 IR Inten -- 37.9032 24.0176 59.4730 Raman Activ -- 115.7911 85.1963 40.4513 Depolar (P) -- 0.1415 0.7163 0.1848 Depolar (U) -- 0.2479 0.8347 0.3119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.04 -0.06 0.00 -0.02 -0.05 2 1 0.00 0.00 0.00 0.00 -0.06 0.07 0.00 -0.08 0.12 3 1 -0.01 -0.08 -0.10 0.05 0.52 0.63 0.03 0.34 0.41 4 6 -0.01 -0.06 -0.03 0.00 -0.02 0.04 0.00 0.01 -0.08 5 1 0.03 0.16 -0.30 0.05 0.29 -0.47 -0.06 -0.39 0.65 6 1 0.08 0.60 0.70 -0.01 -0.06 -0.06 0.03 0.23 0.25 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 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 -0.01 0.01 0.00 0.01 -0.02 11 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 3456.2881 3541.1301 3738.1570 Red. masses -- 1.0490 1.0926 1.0661 Frc consts -- 7.3834 8.0725 8.7775 IR Inten -- 1.8117 0.6188 9.5961 Raman Activ -- 94.3875 56.8399 73.3961 Depolar (P) -- 0.1130 0.7481 0.2947 Depolar (U) -- 0.2030 0.8559 0.4552 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.61 -0.78 9 7 0.02 0.05 -0.01 0.00 0.01 0.08 0.00 0.00 0.00 10 1 -0.09 -0.35 0.62 0.08 0.37 -0.57 0.00 0.00 0.00 11 1 -0.11 -0.40 -0.55 -0.11 -0.46 -0.55 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 61.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 65.05073 475.97512 504.77339 X 0.99983 0.01459 0.01083 Y -0.01499 0.99918 0.03756 Z -0.01027 -0.03772 0.99924 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.33148 0.18197 0.17159 Rotational constants (GHZ): 27.74360 3.79167 3.57535 Zero-point vibrational energy 258062.4 (Joules/Mol) 61.67840 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 215.11 385.24 427.49 479.42 672.74 (Kelvin) 1127.89 1262.31 1436.29 1500.66 1557.03 1596.06 1654.79 1894.39 1941.30 2000.23 2038.55 2071.80 2182.92 2215.18 2447.83 4275.79 4358.52 4429.81 4458.05 4972.82 5094.89 5378.37 Zero-point correction= 0.098291 (Hartree/Particle) Thermal correction to Energy= 0.103616 Thermal correction to Enthalpy= 0.104560 Thermal correction to Gibbs Free Energy= 0.070793 Sum of electronic and zero-point Energies= -210.275840 Sum of electronic and thermal Energies= -210.270515 Sum of electronic and thermal Enthalpies= -210.269571 Sum of electronic and thermal Free Energies= -210.303338 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.020 17.676 71.068 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.247 Rotational 0.889 2.981 24.262 Vibrational 63.242 11.714 8.559 Vibration 1 0.618 1.903 2.678 Vibration 2 0.673 1.732 1.611 Vibration 3 0.691 1.679 1.433 Vibration 4 0.715 1.609 1.244 Vibration 5 0.825 1.322 0.744 Q Log10(Q) Ln(Q) Total Bot 0.273845D-32 -32.562495 -74.977915 Total V=0 0.444669D+13 12.648037 29.123181 Vib (Bot) 0.326347D-44 -44.486321 -102.433539 Vib (Bot) 1 0.135642D+01 0.132393 0.304845 Vib (Bot) 2 0.722603D+00 -0.141100 -0.324895 Vib (Bot) 3 0.641097D+00 -0.193076 -0.444574 Vib (Bot) 4 0.559629D+00 -0.252100 -0.580482 Vib (Bot) 5 0.361474D+00 -0.441923 -1.017565 Vib (V=0) 0.529921D+01 0.724211 1.667557 Vib (V=0) 1 0.194564D+01 0.289062 0.665589 Vib (V=0) 2 0.137872D+01 0.139477 0.321158 Vib (V=0) 3 0.131302D+01 0.118272 0.272332 Vib (V=0) 4 0.125046D+01 0.097068 0.223508 Vib (V=0) 5 0.111698D+01 0.048045 0.110628 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187505D+08 7.273013 16.746732 Rotational 0.447520D+05 4.650813 10.708892 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058006 -0.000023047 0.000068260 2 1 -0.000021484 0.000005521 -0.000036671 3 1 -0.000058858 0.000028846 -0.000013589 4 6 -0.000013542 0.000088333 0.000044791 5 1 0.000019154 -0.000021558 0.000015640 6 1 0.000013683 -0.000011615 -0.000022318 7 8 0.000052756 0.000023517 -0.000000354 8 1 0.000023852 -0.000075414 -0.000017585 9 7 0.000149380 -0.000062428 0.000051011 10 1 -0.000054023 0.000037948 -0.000077906 11 1 -0.000052912 0.000009897 -0.000011279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149380 RMS 0.000048906 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000058( 1) -0.000023( 12) 0.000068( 23) 2 H -0.000021( 2) 0.000006( 13) -0.000037( 24) 3 H -0.000059( 3) 0.000029( 14) -0.000014( 25) 4 C -0.000014( 4) 0.000088( 15) 0.000045( 26) 5 H 0.000019( 5) -0.000022( 16) 0.000016( 27) 6 H 0.000014( 6) -0.000012( 17) -0.000022( 28) 7 O 0.000053( 7) 0.000024( 18) 0.000000( 29) 8 H 0.000024( 8) -0.000075( 19) -0.000018( 30) 9 N 0.000149( 9) -0.000062( 20) 0.000051( 31) 10 H -0.000054( 10) 0.000038( 21) -0.000078( 32) 11 H -0.000053( 11) 0.000010( 22) -0.000011( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000149380 RMS 0.000048906 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 --- 0.00201 0.00410 0.00464 0.01078 0.02886 Eigenvalues --- 0.03157 0.04419 0.06353 0.07103 0.08551 Eigenvalues --- 0.09009 0.10184 0.12733 0.15226 0.17270 Eigenvalues --- 0.17894 0.22242 0.27784 0.47465 0.55915 Eigenvalues --- 0.63311 0.72431 0.78437 0.82310 0.87647 Eigenvalues --- 0.95915 1.02295 Angle between quadratic step and forces= 77.36 degrees. Linear search not attempted -- first point. TrRot= 0.000229 0.000147 0.000256 0.280394 -0.000050 -0.280481 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.75485 -0.00006 0.00000 0.00001 0.00032 0.75516 Y1 1.15068 -0.00002 0.00000 -0.00004 0.00004 1.15072 Z1 0.51228 0.00007 0.00000 0.00084 0.00115 0.51343 X2 0.84781 -0.00002 0.00000 -0.00010 0.00009 0.84790 Y2 0.99659 0.00001 0.00000 0.00019 0.00023 0.99682 Z2 2.59211 -0.00004 0.00000 0.00074 0.00105 2.59316 X3 2.70298 -0.00006 0.00000 -0.00032 0.00002 2.70299 Y3 1.07585 0.00003 0.00000 -0.00061 -0.00069 1.07515 Z3 -0.18971 -0.00001 0.00000 0.00040 0.00080 -0.18891 X4 -0.76346 -0.00001 0.00000 -0.00041 -0.00025 -0.76371 Y4 -1.07528 0.00009 0.00000 0.00050 0.00072 -1.07456 Z4 -0.56373 0.00004 0.00000 0.00096 0.00116 -0.56257 X5 -0.82288 0.00002 0.00000 -0.00118 -0.00091 -0.82379 Y5 -0.90482 -0.00002 0.00000 0.00092 0.00117 -0.90365 Z5 -2.62750 0.00002 0.00000 0.00106 0.00126 -2.62623 X6 -2.73045 0.00001 0.00000 -0.00017 -0.00003 -2.73048 Y6 -0.94205 -0.00001 0.00000 -0.00019 0.00019 -0.94186 Z6 0.09465 -0.00002 0.00000 0.00174 0.00185 0.09650 X7 -0.20026 0.00005 0.00000 0.00124 0.00179 -0.19846 Y7 3.54274 0.00002 0.00000 0.00025 0.00042 3.54315 Z7 -0.25518 0.00000 0.00000 0.00053 0.00083 -0.25435 X8 -1.89483 0.00002 0.00000 -0.00171 -0.00118 -1.89601 Y8 3.70557 -0.00008 0.00000 -0.00326 -0.00296 3.70261 Z8 0.42443 -0.00002 0.00000 -0.00608 -0.00587 0.41857 X9 0.18357 0.00015 0.00000 0.00027 0.00018 0.18375 Y9 -3.59108 -0.00006 0.00000 0.00027 0.00040 -3.59068 Z9 0.08811 0.00005 0.00000 -0.00048 -0.00027 0.08784 X10 0.28191 -0.00005 0.00000 0.00055 0.00036 0.28227 Y10 -3.78569 0.00004 0.00000 -0.00019 -0.00010 -3.78579 Z10 2.00268 -0.00008 0.00000 -0.00076 -0.00054 2.00214 X11 1.98421 -0.00005 0.00000 -0.00031 -0.00039 1.98382 Y11 -3.80219 0.00001 0.00000 0.00060 0.00059 -3.80161 Z11 -0.56328 -0.00001 0.00000 -0.00173 -0.00143 -0.56471 Item Value Threshold Converged? 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SOPHOCLES Job cpu time: 0 days 0 hours 12 minutes 5.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 19:02:19 2010.