Entering Gaussian System, Link 0=g03 Input=a0007.gjf Output=a0007.log Initial command: l1.exe .\gxx.inp a0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2224. 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 12-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; ------------- Ethyl nitrite ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0.51437 -0.09795 -0.31325 N 0.505 -0.60837 1.01428 O 1.57438 -0.51612 1.50785 C -0.80195 -0.1863 -0.89499 H -0.66552 -0.6463 -1.8789 C -1.4307 1.19447 -1.00506 H -1.40605 -0.85773 -0.27484 H -1.5829 1.63156 -0.01271 H -2.40338 1.12649 -1.50565 H -0.79129 1.86807 -1.58439 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 8 0 0.514375 -0.097949 -0.313246 2 7 0 0.504996 -0.608369 1.014279 3 8 0 1.574384 -0.516116 1.507852 4 6 0 -0.801954 -0.186299 -0.894991 5 1 0 -0.665523 -0.646297 -1.878900 6 6 0 -1.430696 1.194468 -1.005061 7 1 0 -1.406048 -0.857728 -0.274844 8 1 0 -1.582903 1.631563 -0.012707 9 1 0 -2.403385 1.126491 -1.505654 10 1 0 -0.791285 1.868066 -1.584393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 N 1.422300 0.000000 3 O 2.148228 1.181405 0.000000 4 C 1.441858 2.351929 3.395499 0.000000 5 H 2.035711 3.121224 4.062539 1.094664 0.000000 6 C 2.435621 3.327891 4.274499 1.521168 2.176580 7 H 2.065614 2.318643 3.489653 1.095595 1.779348 8 H 2.734979 3.229756 4.110121 2.166317 3.084301 9 H 3.381480 4.221194 5.253763 2.158914 2.510429 10 H 2.680630 3.816565 4.565380 2.166981 2.534674 6 7 8 9 10 6 C 0.000000 7 H 2.178379 0.000000 8 H 1.094981 2.509296 0.000000 9 H 1.096055 2.539035 1.776845 0.000000 10 H 1.094626 3.085904 1.775609 1.776231 0.000000 Stoichiometry C2H5NO2 Framework group C1[X(C2H5NO2)] Deg. of freedom 24 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 8 0 -0.190862 0.262115 -0.516881 2 7 0 -1.206711 0.004389 0.444663 3 8 0 -2.218447 -0.300246 -0.083831 4 6 0 1.047356 0.602143 0.138978 5 1 0 1.407723 1.511706 -0.352061 6 6 0 2.048443 -0.536202 0.012700 7 1 0 0.827474 0.833223 1.187111 8 1 0 1.685279 -1.431110 0.528680 9 1 0 3.007045 -0.245750 0.457736 10 1 0 2.219131 -0.789385 -1.038476 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0170679 2.6288594 2.5541357 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 -0.360676485857 0.495324786878 -0.976763832433 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 O1 Shell 2 SP 3 bf 2 - 5 -0.360676485857 0.495324786878 -0.976763832433 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 O1 Shell 3 SP 1 bf 6 - 9 -0.360676485857 0.495324786878 -0.976763832433 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 -0.360676485857 0.495324786878 -0.976763832433 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -2.280353422518 0.008294442098 0.840290585155 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 N2 Shell 6 SP 3 bf 17 - 20 -2.280353422518 0.008294442098 0.840290585155 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 N2 Shell 7 SP 1 bf 21 - 24 -2.280353422518 0.008294442098 0.840290585155 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -2.280353422518 0.008294442098 0.840290585155 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -4.192256443368 -0.567383153595 -0.158417402934 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 O3 Shell 10 SP 3 bf 32 - 35 -4.192256443368 -0.567383153595 -0.158417402934 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 O3 Shell 11 SP 1 bf 36 - 39 -4.192256443368 -0.567383153595 -0.158417402934 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -4.192256443368 -0.567383153595 -0.158417402934 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.979215775212 1.137885048035 0.262630526709 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.979215775212 1.137885048035 0.262630526709 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.979215775212 1.137885048035 0.262630526709 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.979215775212 1.137885048035 0.262630526709 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.660210973076 2.856710872047 -0.665298625839 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.660210973076 2.856710872047 -0.665298625839 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 3.870996216509 -1.013275297773 0.023999243102 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 20 SP 3 bf 64 - 67 3.870996216509 -1.013275297773 0.023999243102 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 21 SP 1 bf 68 - 71 3.870996216509 -1.013275297773 0.023999243102 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 3.870996216509 -1.013275297773 0.023999243102 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 1.563699233521 1.574564147613 2.243314551966 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 1.563699233521 1.574564147613 2.243314551966 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.184714920393 -2.704406162589 0.999060640231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.184714920393 -2.704406162589 0.999060640231 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.682490683231 -0.464399711682 0.864995651398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.682490683231 -0.464399711682 0.864995651398 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 4.193549630881 -1.491721807910 -1.962435049765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 4.193549630881 -1.491721807910 -1.962435049765 0.1612777588D+00 0.1000000000D+01 There are 85 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.2965324537 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -284.325016534 A.U. after 16 cycles Convg = 0.2183D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 33 IRICut= 33 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 15 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 169 with in-core refinement. Isotropic polarizability for W= 0.000000 37.54 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22290 -19.20844 -14.51120 -10.25143 -10.19259 Alpha occ. eigenvalues -- -1.21499 -1.05196 -0.77747 -0.68233 -0.61906 Alpha occ. eigenvalues -- -0.53921 -0.51051 -0.49482 -0.45178 -0.42854 Alpha occ. eigenvalues -- -0.40747 -0.38068 -0.36265 -0.30946 -0.27041 Alpha virt. eigenvalues -- -0.07506 0.09166 0.10719 0.12965 0.14695 Alpha virt. eigenvalues -- 0.15343 0.17287 0.19787 0.22240 0.34369 Alpha virt. eigenvalues -- 0.49621 0.52656 0.53949 0.56245 0.61686 Alpha virt. eigenvalues -- 0.62559 0.66096 0.67155 0.71665 0.76871 Alpha virt. eigenvalues -- 0.82984 0.84356 0.86914 0.87981 0.89495 Alpha virt. eigenvalues -- 0.92831 0.94054 0.95156 1.00602 1.01831 Alpha virt. eigenvalues -- 1.07810 1.16501 1.33374 1.36391 1.37890 Alpha virt. eigenvalues -- 1.43230 1.51043 1.55087 1.67295 1.75088 Alpha virt. eigenvalues -- 1.77694 1.79811 1.81891 1.91474 1.92946 Alpha virt. eigenvalues -- 2.03863 2.08023 2.10958 2.18004 2.25065 Alpha virt. eigenvalues -- 2.28630 2.36266 2.42230 2.44336 2.55397 Alpha virt. eigenvalues -- 2.61737 2.68683 2.69910 2.88718 2.98521 Alpha virt. eigenvalues -- 3.51356 3.65663 3.85903 4.16206 4.40215 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.22290 -19.20844 -14.51120 -10.25143 -10.19259 1 1 O 1S -0.00041 0.99277 -0.00003 -0.00009 -0.00005 2 2S -0.00009 0.02595 0.00012 -0.00009 -0.00024 3 2PX 0.00000 0.00014 -0.00015 -0.00008 -0.00006 4 2PY 0.00000 0.00006 -0.00004 -0.00004 0.00004 5 2PZ -0.00006 0.00084 0.00014 0.00002 -0.00004 6 3S 0.00055 0.01172 0.00007 0.00184 0.00068 7 3PX 0.00035 0.00009 0.00015 0.00082 0.00000 8 3PY 0.00008 0.00001 0.00002 0.00013 -0.00014 9 3PZ 0.00009 0.00031 -0.00002 -0.00055 0.00021 10 4XX -0.00014 -0.00809 -0.00001 -0.00055 -0.00012 11 4YY -0.00007 -0.00803 0.00000 -0.00004 -0.00014 12 4ZZ -0.00006 -0.00809 -0.00002 -0.00028 -0.00021 13 4XY -0.00003 -0.00002 -0.00001 -0.00021 -0.00006 14 4XZ 0.00008 -0.00001 0.00010 -0.00025 0.00002 15 4YZ 0.00002 0.00000 0.00003 -0.00009 0.00001 16 2 N 1S 0.00010 0.00003 0.99295 -0.00006 0.00001 17 2S 0.00051 0.00021 0.03425 -0.00030 0.00006 18 2PX 0.00000 0.00020 -0.00112 -0.00009 0.00001 19 2PY 0.00000 0.00005 -0.00039 0.00001 -0.00002 20 2PZ 0.00000 -0.00029 -0.00207 0.00000 0.00001 21 3S -0.00363 -0.00167 0.00393 0.00078 -0.00016 22 3PX 0.00244 -0.00022 -0.00027 0.00174 -0.00043 23 3PY 0.00071 -0.00003 -0.00006 0.00031 0.00005 24 3PZ 0.00103 0.00058 0.00036 -0.00018 0.00000 25 4XX -0.00063 0.00019 -0.00735 0.00002 -0.00001 26 4YY 0.00015 0.00010 -0.00792 -0.00019 0.00004 27 4ZZ 0.00005 0.00031 -0.00773 -0.00011 0.00004 28 4XY -0.00030 0.00003 0.00022 0.00004 0.00001 29 4XZ -0.00059 -0.00017 0.00035 -0.00013 0.00002 30 4YZ -0.00017 -0.00004 0.00011 -0.00003 -0.00001 31 3 O 1S 0.99284 0.00040 -0.00003 -0.00003 0.00001 32 2S 0.02605 0.00007 0.00045 -0.00014 0.00006 33 2PX 0.00129 -0.00001 -0.00010 0.00003 0.00000 34 2PY 0.00038 0.00000 -0.00003 -0.00001 0.00001 35 2PZ 0.00060 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82 9 H 1S 0.01011 0.00387 -0.00083 -0.00057 0.00095 83 2S 0.00912 0.00391 -0.00180 -0.00113 0.00019 84 10 H 1S 0.06037 -0.00082 -0.00091 0.00616 0.00001 85 2S 0.05618 -0.00185 -0.00198 0.00505 0.00001 76 77 78 79 80 76 4XZ 0.00068 77 4YZ 0.00000 0.00086 78 7 H 1S 0.00003 0.00004 0.21564 79 2S 0.00011 0.00019 0.10503 0.15169 80 8 H 1S 0.00035 0.00246 -0.00001 -0.00070 0.21085 81 2S 0.00006 0.00052 -0.00072 -0.00331 0.10292 82 9 H 1S 0.00204 0.00019 0.00000 -0.00020 -0.00040 83 2S 0.00044 0.00004 -0.00011 0.00040 -0.00601 84 10 H 1S 0.00039 0.00080 0.00000 0.00033 -0.00042 85 2S 0.00009 0.00019 0.00040 0.00410 -0.00617 81 82 83 84 85 81 2S 0.13143 82 9 H 1S -0.00558 0.21112 83 2S -0.01362 0.10682 0.14276 84 10 H 1S -0.00625 -0.00040 -0.00610 0.21048 85 2S -0.01688 -0.00566 -0.01474 0.10171 0.12852 Gross orbital populations: 1 1 1 O 1S 1.99267 2 2S 0.92898 3 2PX 0.83061 4 2PY 1.04664 5 2PZ 0.97078 6 3S 0.98780 7 3PX 0.38831 8 3PY 0.64065 9 3PZ 0.53965 10 4XX 0.01486 11 4YY -0.01211 12 4ZZ -0.00356 13 4XY 0.00450 14 4XZ 0.01428 15 4YZ 0.00467 16 2 N 1S 1.99290 17 2S 0.91040 18 2PX 0.71333 19 2PY 0.58317 20 2PZ 0.86478 21 3S 0.84916 22 3PX 0.12588 23 3PY 0.31726 24 3PZ 0.30207 25 4XX 0.01525 26 4YY -0.00993 27 4ZZ -0.01056 28 4XY 0.02076 29 4XZ 0.03739 30 4YZ 0.01038 31 3 O 1S 1.99284 32 2S 0.93873 33 2PX 0.91124 34 2PY 0.80278 35 2PZ 1.12144 36 3S 1.00021 37 3PX 0.39373 38 3PY 0.47484 39 3PZ 0.58173 40 4XX 0.00775 41 4YY -0.00389 42 4ZZ -0.00917 43 4XY 0.01103 44 4XZ 0.01128 45 4YZ 0.00336 46 4 C 1S 1.99202 47 2S 0.69539 48 2PX 0.59661 49 2PY 0.72931 50 2PZ 0.72448 51 3S 0.53821 52 3PX 0.15463 53 3PY 0.27702 54 3PZ 0.28818 55 4XX 0.00154 56 4YY 0.00249 57 4ZZ 0.00746 58 4XY 0.01476 59 4XZ 0.01247 60 4YZ 0.00803 61 5 H 1S 0.53372 62 2S 0.30563 63 6 C 1S 1.99185 64 2S 0.67882 65 2PX 0.70834 66 2PY 0.70184 67 2PZ 0.72451 68 3S 0.63569 69 3PX 0.30703 70 3PY 0.30946 71 3PZ 0.36619 72 4XX 0.00144 73 4YY 0.00038 74 4ZZ 0.00655 75 4XY 0.00761 76 4XZ 0.00499 77 4YZ 0.00644 78 7 H 1S 0.53067 79 2S 0.30994 80 8 H 1S 0.52467 81 2S 0.31324 82 9 H 1S 0.52420 83 2S 0.32302 84 10 H 1S 0.52401 85 2S 0.30828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.323041 0.031408 -0.083948 0.192023 -0.034014 -0.046661 2 N 0.031408 6.401376 0.300513 -0.026655 0.002433 -0.000745 3 O -0.083948 0.300513 8.017050 0.004897 -0.000173 -0.000141 4 C 0.192023 -0.026655 0.004897 4.847991 0.381734 0.368513 5 H -0.034014 0.002433 -0.000173 0.381734 0.573922 -0.048999 6 C -0.046661 -0.000745 -0.000141 0.368513 -0.048999 5.111530 7 H -0.036242 0.012162 -0.000205 0.361949 -0.036240 -0.038379 8 H -0.000155 0.001814 -0.000112 -0.030808 0.004847 0.374278 9 H 0.003019 0.000038 0.000001 -0.024819 0.000521 0.353354 10 H 0.000268 -0.000104 0.000008 -0.032221 -0.004673 0.378385 7 8 9 10 1 O -0.036242 -0.000155 0.003019 0.000268 2 N 0.012162 0.001814 0.000038 -0.000104 3 O -0.000205 -0.000112 0.000001 0.000008 4 C 0.361949 -0.030808 -0.024819 -0.032221 5 H -0.036240 0.004847 0.000521 -0.004673 6 C -0.038379 0.374278 0.353354 0.378385 7 H 0.577392 -0.004738 0.000084 0.004828 8 H -0.004738 0.548115 -0.025605 -0.029720 9 H 0.000084 -0.025605 0.567524 -0.026901 10 H 0.004828 -0.029720 -0.026901 0.542423 Mulliken atomic charges: 1 1 O -0.348739 2 N 0.277761 3 O -0.237891 4 C -0.042604 5 H 0.160642 6 C -0.451135 7 H 0.159390 8 H 0.162083 9 H 0.152783 10 H 0.167709 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.348739 2 N 0.277761 3 O -0.237891 4 C 0.277428 5 H 0.000000 6 C 0.031440 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.756058 2 N 0.852635 3 O -0.550327 4 C 0.535311 5 H -0.052247 6 C 0.023882 7 H -0.024695 8 H -0.011169 9 H -0.015520 10 H -0.001814 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.756058 2 N 0.852635 3 O -0.550327 4 C 0.458370 5 H 0.000000 6 C -0.004621 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 490.0434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4871 Y= 0.5003 Z= 0.6714 Tot= 2.6242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3226 YY= -28.0735 ZZ= -30.2712 XY= -0.0139 XZ= -0.1831 YZ= 0.0867 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7668 YY= 1.4823 ZZ= -0.7155 XY= -0.0139 XZ= -0.1831 YZ= 0.0867 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0995 YYY= 0.3978 ZZZ= -2.1701 XYY= -3.5509 XXY= 2.8730 XXZ= -0.3829 XZZ= -1.8255 YZZ= -0.0685 YYZ= -0.4396 XYZ= 0.1053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.9748 YYYY= -72.7394 ZZZZ= -55.3790 XXXY= 0.3810 XXXZ= 1.9672 YYYX= 4.8351 YYYZ= -1.8404 ZZZX= -0.0982 ZZZY= 0.6022 XXYY= -89.6915 XXZZ= -87.3707 YYZZ= -21.0399 XXYZ= 0.1859 YYXZ= -0.3238 ZZXY= 0.9398 N-N= 1.752965324537D+02 E-N=-1.015979469299D+03 KE= 2.818199942597D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.22290 29.03116 2 (A)--O -19.20844 29.02871 3 (A)--O -14.51120 21.97010 4 (A)--O -10.25143 15.88656 5 (A)--O -10.19259 15.88154 6 (A)--O -1.21499 2.61370 7 (A)--O -1.05196 2.67556 8 (A)--O -0.77747 1.62613 9 (A)--O -0.68233 2.21674 10 (A)--O -0.61906 1.85408 11 (A)--O -0.53921 2.13565 12 (A)--O -0.51051 1.63455 13 (A)--O -0.49482 1.85521 14 (A)--O -0.45178 1.49931 15 (A)--O -0.42854 1.41903 16 (A)--O -0.40747 1.53124 17 (A)--O -0.38068 1.65559 18 (A)--O -0.36265 1.51605 19 (A)--O -0.30946 2.28042 20 (A)--O -0.27041 2.59870 21 (A)--V -0.07506 2.60376 22 (A)--V 0.09166 1.74799 23 (A)--V 0.10719 1.94189 24 (A)--V 0.12965 1.23015 25 (A)--V 0.14695 1.29476 26 (A)--V 0.15343 1.25841 27 (A)--V 0.17287 1.26634 28 (A)--V 0.19787 1.78942 29 (A)--V 0.22240 1.51141 30 (A)--V 0.34369 2.84401 31 (A)--V 0.49621 1.78162 32 (A)--V 0.52656 1.66991 33 (A)--V 0.53949 2.32544 34 (A)--V 0.56245 2.14705 35 (A)--V 0.61686 2.51298 36 (A)--V 0.62559 2.25944 37 (A)--V 0.66096 2.82492 38 (A)--V 0.67155 2.20731 39 (A)--V 0.71665 2.45291 40 (A)--V 0.76871 2.51799 41 (A)--V 0.82984 2.71320 42 (A)--V 0.84356 2.85887 43 (A)--V 0.86914 2.68922 44 (A)--V 0.87981 2.60446 45 (A)--V 0.89495 2.62562 46 (A)--V 0.92831 2.62064 47 (A)--V 0.94054 3.08383 48 (A)--V 0.95156 2.75189 49 (A)--V 1.00602 2.78584 50 (A)--V 1.01831 2.90936 51 (A)--V 1.07810 2.53847 52 (A)--V 1.16501 2.79414 53 (A)--V 1.33374 2.51933 54 (A)--V 1.36391 2.63848 55 (A)--V 1.37890 2.64072 56 (A)--V 1.43230 2.62037 57 (A)--V 1.51043 2.71918 58 (A)--V 1.55087 2.78856 59 (A)--V 1.67295 2.88005 60 (A)--V 1.75088 3.03169 61 (A)--V 1.77694 3.19845 62 (A)--V 1.79811 2.91477 63 (A)--V 1.81891 2.98662 64 (A)--V 1.91474 3.18163 65 (A)--V 1.92946 3.36361 66 (A)--V 2.03863 3.70952 67 (A)--V 2.08023 3.72583 68 (A)--V 2.10958 3.59902 69 (A)--V 2.18004 3.58989 70 (A)--V 2.25065 3.67199 71 (A)--V 2.28630 3.67854 72 (A)--V 2.36266 3.75889 73 (A)--V 2.42230 4.32833 74 (A)--V 2.44336 3.81551 75 (A)--V 2.55397 3.96274 76 (A)--V 2.61737 4.05688 77 (A)--V 2.68683 4.29942 78 (A)--V 2.69910 4.35554 79 (A)--V 2.88718 5.29642 80 (A)--V 2.98521 4.69724 81 (A)--V 3.51356 9.02433 82 (A)--V 3.65663 9.98940 83 (A)--V 3.85903 10.50431 84 (A)--V 4.16206 10.24517 85 (A)--V 4.40215 10.29361 Total kinetic energy from orbitals= 2.818199942597D+02 Exact polarizability: 53.678 4.561 29.480 -1.005 0.037 29.468 Approx polarizability: 79.756 11.728 40.527 -3.274 -0.793 44.231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000079486 -0.000045357 0.000081691 2 7 -0.000083854 0.000024029 -0.000149886 3 8 0.000086595 0.000012692 0.000034141 4 6 0.000120101 -0.000031231 0.000062070 5 1 0.000004608 -0.000008761 -0.000023189 6 6 -0.000021841 0.000075142 -0.000007194 7 1 -0.000030675 0.000000732 0.000003191 8 1 0.000001847 -0.000006878 -0.000000501 9 1 0.000003367 -0.000018540 -0.000001358 10 1 -0.000000662 -0.000001827 0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149886 RMS 0.000052082 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000079( 1) -0.000045( 11) 0.000082( 21) 2 N -0.000084( 2) 0.000024( 12) -0.000150( 22) 3 O 0.000087( 3) 0.000013( 13) 0.000034( 23) 4 C 0.000120( 4) -0.000031( 14) 0.000062( 24) 5 H 0.000005( 5) -0.000009( 15) -0.000023( 25) 6 C -0.000022( 6) 0.000075( 16) -0.000007( 26) 7 H -0.000031( 7) 0.000001( 17) 0.000003( 27) 8 H 0.000002( 8) -0.000007( 18) -0.000001( 28) 9 H 0.000003( 9) -0.000019( 19) -0.000001( 29) 10 H -0.000001( 10) -0.000002( 20) 0.000001( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000149886 RMS 0.000052082 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.2965324537 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 175.2965324537 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -284.323263318 A.U. after 10 cycles Convg = 0.5823D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 37.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22064 -19.20714 -14.50888 -10.25416 -10.19829 Alpha occ. eigenvalues -- -1.21252 -1.05101 -0.78063 -0.68322 -0.62043 Alpha occ. eigenvalues -- -0.53784 -0.51036 -0.49317 -0.45344 -0.43215 Alpha occ. eigenvalues -- -0.41044 -0.38311 -0.36514 -0.30947 -0.26808 Alpha virt. eigenvalues -- -0.07249 0.08853 0.10456 0.12582 0.14254 Alpha virt. eigenvalues -- 0.14727 0.16848 0.19525 0.21810 0.34621 Alpha virt. eigenvalues -- 0.49264 0.52181 0.53685 0.55836 0.61399 Alpha virt. eigenvalues -- 0.62815 0.66156 0.67130 0.71795 0.76700 Alpha virt. eigenvalues -- 0.83100 0.84338 0.86676 0.87337 0.89471 Alpha virt. eigenvalues -- 0.92574 0.94214 0.94812 1.00490 1.01882 Alpha virt. eigenvalues -- 1.07791 1.16536 1.33410 1.36417 1.38043 Alpha virt. eigenvalues -- 1.43151 1.50995 1.55183 1.67276 1.75080 Alpha virt. eigenvalues -- 1.77662 1.80078 1.81890 1.91178 1.92596 Alpha virt. eigenvalues -- 2.03697 2.08173 2.10855 2.17605 2.24965 Alpha virt. eigenvalues -- 2.28329 2.36013 2.42443 2.44187 2.55423 Alpha virt. eigenvalues -- 2.61709 2.68774 2.69940 2.89062 2.98652 Alpha virt. eigenvalues -- 3.51578 3.65993 3.85992 4.15774 4.39835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.327065 0.026470 -0.083660 0.194310 -0.034213 -0.046861 2 N 0.026470 6.401460 0.303259 -0.026572 0.002464 -0.000768 3 O -0.083660 0.303259 8.004762 0.004957 -0.000170 -0.000139 4 C 0.194310 -0.026572 0.004957 4.842938 0.381651 0.367293 5 H -0.034213 0.002464 -0.000170 0.381651 0.579082 -0.050192 6 C -0.046861 -0.000768 -0.000139 0.367293 -0.050192 5.117515 7 H -0.036450 0.012777 -0.000233 0.361689 -0.036375 -0.038706 8 H -0.000092 0.001829 -0.000109 -0.030257 0.004854 0.374557 9 H 0.003086 0.000040 0.000001 -0.024929 0.000664 0.350159 10 H 0.000342 -0.000105 0.000007 -0.032055 -0.004686 0.377872 7 8 9 10 1 O -0.036450 -0.000092 0.003086 0.000342 2 N 0.012777 0.001829 0.000040 -0.000105 3 O -0.000233 -0.000109 0.000001 0.000007 4 C 0.361689 -0.030257 -0.024929 -0.032055 5 H -0.036375 0.004854 0.000664 -0.004686 6 C -0.038706 0.374557 0.350159 0.377872 7 H 0.577539 -0.004680 0.000139 0.004859 8 H -0.004680 0.545461 -0.026041 -0.029606 9 H 0.000139 -0.026041 0.581354 -0.027886 10 H 0.004859 -0.029606 -0.027886 0.545841 Mulliken atomic charges: 1 1 O -0.349998 2 N 0.279146 3 O -0.228674 4 C -0.039025 5 H 0.156921 6 C -0.450728 7 H 0.159443 8 H 0.164084 9 H 0.143413 10 H 0.165417 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.349998 2 N 0.279146 3 O -0.228674 4 C 0.277339 5 H 0.000000 6 C 0.022187 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.762583 2 N 0.854900 3 O -0.535646 4 C 0.536348 5 H -0.055963 6 C 0.026577 7 H -0.024169 8 H -0.010212 9 H -0.024724 10 H -0.004528 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.762583 2 N 0.854900 3 O -0.535646 4 C 0.456216 5 H 0.000000 6 C -0.012887 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 490.1537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2292 Y= 0.4783 Z= 0.6760 Tot= 2.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4242 YY= -28.0991 ZZ= -30.2924 XY= 0.0188 XZ= -0.1925 YZ= 0.0894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8190 YY= 1.5061 ZZ= -0.6871 XY= 0.0188 XZ= -0.1925 YZ= 0.0894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0832 YYY= 0.3373 ZZZ= -2.1498 XYY= -3.7423 XXY= 2.8567 XXZ= -0.4810 XZZ= -1.9902 YZZ= -0.0760 YYZ= -0.4159 XYZ= 0.0913 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -486.2542 YYYY= -72.8575 ZZZZ= -55.4456 XXXY= 0.9215 XXXZ= 1.6733 YYYX= 4.8307 YYYZ= -1.8321 ZZZX= -0.1009 ZZZY= 0.5906 XXYY= -89.9247 XXZZ= -87.5601 YYZZ= -21.0706 XXYZ= 0.1761 YYXZ= -0.2917 ZZXY= 0.9624 N-N= 1.752965324537D+02 E-N=-1.015950840308D+03 KE= 2.818185807186D+02 Exact polarizability: 53.715 4.578 29.505 -0.924 0.056 29.507 Approx polarizability: 79.650 11.723 40.547 -2.983 -0.717 44.243 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002866454 0.000533371 -0.001302657 2 7 -0.003742034 -0.001025152 0.000728445 3 8 0.002378201 0.000668770 0.001016008 4 6 -0.001847288 -0.000124910 -0.000640084 5 1 0.000152876 0.000119179 0.000017377 6 6 0.000084260 -0.000143387 0.000053447 7 1 0.000040075 -0.000045292 0.000119410 8 1 -0.000050896 0.000020337 -0.000070718 9 1 0.000244634 0.000056217 0.000160204 10 1 -0.000126281 -0.000059133 -0.000081432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003742034 RMS 0.001110023 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.2965324537 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 175.2965324537 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -284.326961448 A.U. after 10 cycles Convg = 0.5505D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 37.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22516 -19.20977 -14.51352 -10.24871 -10.18692 Alpha occ. eigenvalues -- -1.21747 -1.05294 -0.77446 -0.68155 -0.61764 Alpha occ. eigenvalues -- -0.54058 -0.51095 -0.49653 -0.45004 -0.42508 Alpha occ. eigenvalues -- -0.40483 -0.37805 -0.35973 -0.30938 -0.27274 Alpha virt. eigenvalues -- -0.07762 0.09361 0.11061 0.13340 0.15124 Alpha virt. eigenvalues -- 0.15938 0.17766 0.20072 0.22672 0.34116 Alpha virt. eigenvalues -- 0.49969 0.53116 0.54214 0.56646 0.61957 Alpha virt. eigenvalues -- 0.62298 0.65998 0.67241 0.71546 0.77024 Alpha virt. eigenvalues -- 0.82741 0.84492 0.87084 0.88624 0.89571 Alpha virt. eigenvalues -- 0.93072 0.93821 0.95610 1.00711 1.01785 Alpha virt. eigenvalues -- 1.07840 1.16472 1.33328 1.36356 1.37741 Alpha virt. eigenvalues -- 1.43300 1.51096 1.54998 1.67315 1.75063 Alpha virt. eigenvalues -- 1.77747 1.79538 1.81900 1.91773 1.93295 Alpha virt. eigenvalues -- 2.04027 2.07871 2.11061 2.18396 2.25164 Alpha virt. eigenvalues -- 2.28930 2.36521 2.42016 2.44493 2.55345 Alpha virt. eigenvalues -- 2.61788 2.68585 2.69890 2.88376 2.98391 Alpha virt. eigenvalues -- 3.51135 3.65332 3.85813 4.16636 4.40596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.319098 0.036253 -0.084221 0.189624 -0.033811 -0.046459 2 N 0.036253 6.401551 0.297627 -0.026740 0.002400 -0.000721 3 O -0.084221 0.297627 8.029470 0.004838 -0.000175 -0.000143 4 C 0.189624 -0.026740 0.004838 4.853509 0.381774 0.369498 5 H -0.033811 0.002400 -0.000175 0.381774 0.568828 -0.047832 6 C -0.046459 -0.000721 -0.000143 0.369498 -0.047832 5.106125 7 H -0.036052 0.011572 -0.000177 0.362165 -0.036116 -0.038057 8 H -0.000220 0.001802 -0.000115 -0.031355 0.004842 0.373977 9 H 0.002953 0.000036 0.000001 -0.024687 0.000386 0.356248 10 H 0.000198 -0.000103 0.000008 -0.032389 -0.004663 0.378878 7 8 9 10 1 O -0.036052 -0.000220 0.002953 0.000198 2 N 0.011572 0.001802 0.000036 -0.000103 3 O -0.000177 -0.000115 0.000001 0.000008 4 C 0.362165 -0.031355 -0.024687 -0.032389 5 H -0.036116 0.004842 0.000386 -0.004663 6 C -0.038057 0.373977 0.356248 0.378878 7 H 0.577287 -0.004797 0.000034 0.004798 8 H -0.004797 0.550766 -0.025167 -0.029835 9 H 0.000034 -0.025167 0.554045 -0.025930 10 H 0.004798 -0.029835 -0.025930 0.539025 Mulliken atomic charges: 1 1 O -0.347364 2 N 0.276323 3 O -0.247113 4 C -0.046237 5 H 0.164366 6 C -0.451514 7 H 0.159343 8 H 0.160103 9 H 0.162080 10 H 0.170013 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.347364 2 N 0.276323 3 O -0.247113 4 C 0.277472 5 H 0.000000 6 C 0.040682 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.749264 2 N 0.850402 3 O -0.565174 4 C 0.533968 5 H -0.048452 6 C 0.021219 7 H -0.025170 8 H -0.012106 9 H -0.006389 10 H 0.000966 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.749264 2 N 0.850402 3 O -0.565174 4 C 0.460345 5 H 0.000000 6 C 0.003690 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 489.9355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7449 Y= 0.5221 Z= 0.6663 Tot= 2.8724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2238 YY= -28.0481 ZZ= -30.2503 XY= -0.0470 XZ= -0.1741 YZ= 0.0839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7164 YY= 1.4593 ZZ= -0.7429 XY= -0.0470 XZ= -0.1741 YZ= 0.0839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2745 YYY= 0.4582 ZZZ= -2.1910 XYY= -3.3596 XXY= 2.8889 XXZ= -0.2865 XZZ= -1.6617 YZZ= -0.0612 YYZ= -0.4633 XYZ= 0.1195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -481.7452 YYYY= -72.6224 ZZZZ= -55.3135 XXXY= -0.1600 XXXZ= 2.2533 YYYX= 4.8386 YYYZ= -1.8489 ZZZX= -0.0962 ZZZY= 0.6136 XXYY= -89.4611 XXZZ= -87.1847 YYZZ= -21.0096 XXYZ= 0.1957 YYXZ= -0.3558 ZZXY= 0.9170 N-N= 1.752965324537D+02 E-N=-1.016007914049D+03 KE= 2.818214339404D+02 Exact polarizability: 53.665 4.545 29.454 -1.085 0.019 29.429 Approx polarizability: 79.909 11.737 40.511 -3.568 -0.869 44.222 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002864098 -0.000542535 0.001533808 2 7 0.004057850 0.001137259 -0.000768988 3 8 -0.002582896 -0.000727814 -0.001123266 4 6 0.001581097 0.000126897 0.000560859 5 1 -0.000126599 -0.000075690 -0.000049676 6 6 -0.000004290 0.000008210 -0.000098288 7 1 -0.000006266 0.000036558 -0.000067025 8 1 0.000040098 -0.000006944 0.000075742 9 1 -0.000226674 -0.000017611 -0.000144945 10 1 0.000131778 0.000061670 0.000081779 ------------------------------------------------------------------- Cartesian Forces: Max 0.004057850 RMS 0.001163929 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.2965324537 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 175.2965324537 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -284.324697259 A.U. after 10 cycles Convg = 0.8359D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 37.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22303 -19.20876 -14.51134 -10.25269 -10.19103 Alpha occ. eigenvalues -- -1.21508 -1.05237 -0.77739 -0.68200 -0.61939 Alpha occ. eigenvalues -- -0.53947 -0.51090 -0.49501 -0.45162 -0.42798 Alpha occ. eigenvalues -- -0.40685 -0.38016 -0.36264 -0.30979 -0.27056 Alpha virt. eigenvalues -- -0.07514 0.09127 0.10665 0.12903 0.14683 Alpha virt. eigenvalues -- 0.15419 0.17397 0.19714 0.22287 0.34357 Alpha virt. eigenvalues -- 0.49598 0.52706 0.53871 0.56351 0.61699 Alpha virt. eigenvalues -- 0.62585 0.66080 0.67195 0.71576 0.76844 Alpha virt. eigenvalues -- 0.82920 0.84285 0.87038 0.88118 0.89528 Alpha virt. eigenvalues -- 0.92703 0.94075 0.95272 1.00652 1.01793 Alpha virt. eigenvalues -- 1.07843 1.16488 1.33355 1.36365 1.37875 Alpha virt. eigenvalues -- 1.43218 1.51058 1.55084 1.67233 1.75092 Alpha virt. eigenvalues -- 1.77704 1.79820 1.81891 1.91525 1.92966 Alpha virt. eigenvalues -- 2.03779 2.08014 2.10962 2.18078 2.25026 Alpha virt. eigenvalues -- 2.28710 2.36255 2.42212 2.44327 2.55405 Alpha virt. eigenvalues -- 2.61729 2.68648 2.69867 2.88734 2.98484 Alpha virt. eigenvalues -- 3.51338 3.65674 3.85861 4.16255 4.40198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.324859 0.030371 -0.083928 0.192214 -0.034455 -0.046783 2 N 0.030371 6.401959 0.300971 -0.026718 0.002446 -0.000694 3 O -0.083928 0.300971 8.014239 0.004902 -0.000176 -0.000143 4 C 0.192214 -0.026718 0.004902 4.849673 0.379684 0.369460 5 H -0.034455 0.002446 -0.000176 0.379684 0.586084 -0.049371 6 C -0.046783 -0.000694 -0.000143 0.369460 -0.049371 5.108548 7 H -0.036469 0.012357 -0.000212 0.361013 -0.037398 -0.038100 8 H -0.000191 0.001760 -0.000110 -0.030622 0.004852 0.376025 9 H 0.003048 0.000039 0.000001 -0.025320 0.000551 0.352730 10 H 0.000217 -0.000104 0.000007 -0.032365 -0.004722 0.378984 7 8 9 10 1 O -0.036469 -0.000191 0.003048 0.000217 2 N 0.012357 0.001760 0.000039 -0.000104 3 O -0.000212 -0.000110 0.000001 0.000007 4 C 0.361013 -0.030622 -0.025320 -0.032365 5 H -0.037398 0.004852 0.000551 -0.004722 6 C -0.038100 0.376025 0.352730 0.378984 7 H 0.581937 -0.004722 0.000067 0.004833 8 H -0.004722 0.537338 -0.025230 -0.028778 9 H 0.000067 -0.025230 0.570684 -0.027027 10 H 0.004833 -0.028778 -0.027027 0.538890 Mulliken atomic charges: 1 1 O -0.348883 2 N 0.277613 3 O -0.235553 4 C -0.041921 5 H 0.152505 6 C -0.450656 7 H 0.156696 8 H 0.169677 9 H 0.150457 10 H 0.170065 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.348883 2 N 0.277613 3 O -0.235553 4 C 0.267280 5 H 0.000000 6 C 0.039543 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.758372 2 N 0.852866 3 O -0.547082 4 C 0.539549 5 H -0.060135 6 C 0.021503 7 H -0.027491 8 H -0.004734 9 H -0.016757 10 H 0.000655 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.758372 2 N 0.852866 3 O -0.547082 4 C 0.451923 5 H 0.000000 6 C 0.000667 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 490.0188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4651 Y= 0.3586 Z= 0.6712 Tot= 2.5799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2775 YY= -28.0809 ZZ= -30.2758 XY= -0.1326 XZ= -0.1822 YZ= 0.0747 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7328 YY= 1.4638 ZZ= -0.7310 XY= -0.1326 XZ= -0.1822 YZ= 0.0747 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0575 YYY= -0.0147 ZZZ= -2.1997 XYY= -3.5404 XXY= 2.4428 XXZ= -0.4143 XZZ= -1.8240 YZZ= -0.1740 YYZ= -0.4017 XYZ= 0.1128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.7525 YYYY= -72.8122 ZZZZ= -55.4031 XXXY= -0.1540 XXXZ= 1.8874 YYYX= 4.3059 YYYZ= -1.8668 ZZZX= -0.1398 ZZZY= 0.5738 XXYY= -89.5156 XXZZ= -87.3211 YYZZ= -21.0457 XXYZ= 0.1972 YYXZ= -0.2585 ZZXY= 0.8278 N-N= 1.752965324537D+02 E-N=-1.015978825585D+03 KE= 2.818201008631D+02 Exact polarizability: 53.696 4.587 29.504 -0.987 0.043 29.473 Approx polarizability: 79.768 11.742 40.555 -3.213 -0.773 44.233 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000424113 0.000504949 -0.000179712 2 7 -0.000713235 -0.000184136 0.000078629 3 8 0.000414316 0.000279341 0.000211004 4 6 -0.000214657 -0.000764525 -0.000129166 5 1 0.000063584 0.000234820 -0.000172845 6 6 -0.000015694 -0.000051712 0.000016055 7 1 -0.000056217 -0.000047393 0.000156264 8 1 0.000093098 0.000146618 -0.000130634 9 1 0.000048851 -0.000053983 0.000054743 10 1 -0.000044159 -0.000063979 0.000095662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764525 RMS 0.000267718 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.2965324537 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 175.2965324537 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -284.325441082 A.U. after 10 cycles Convg = 0.8369D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 37.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22278 -19.20813 -14.51108 -10.25018 -10.19418 Alpha occ. eigenvalues -- -1.21491 -1.05156 -0.77759 -0.68268 -0.61875 Alpha occ. eigenvalues -- -0.53897 -0.51016 -0.49464 -0.45199 -0.42914 Alpha occ. eigenvalues -- -0.40810 -0.38116 -0.36261 -0.30914 -0.27027 Alpha virt. eigenvalues -- -0.07498 0.09189 0.10728 0.13041 0.14672 Alpha virt. eigenvalues -- 0.15293 0.17207 0.19876 0.22192 0.34381 Alpha virt. eigenvalues -- 0.49638 0.52605 0.54014 0.56150 0.61674 Alpha virt. eigenvalues -- 0.62534 0.66111 0.67114 0.71754 0.76897 Alpha virt. eigenvalues -- 0.83027 0.84437 0.86782 0.87841 0.89465 Alpha virt. eigenvalues -- 0.92967 0.94034 0.95042 1.00554 1.01870 Alpha virt. eigenvalues -- 1.07777 1.16514 1.33392 1.36416 1.37904 Alpha virt. eigenvalues -- 1.43241 1.51027 1.55088 1.67356 1.75083 Alpha virt. eigenvalues -- 1.77684 1.79801 1.81891 1.91423 1.92925 Alpha virt. eigenvalues -- 2.03946 2.08032 2.10954 2.17929 2.25104 Alpha virt. eigenvalues -- 2.28549 2.36277 2.42246 2.44344 2.55389 Alpha virt. eigenvalues -- 2.61744 2.68717 2.69953 2.88702 2.98557 Alpha virt. eigenvalues -- 3.51374 3.65652 3.85945 4.16155 4.40233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.321252 0.032420 -0.083961 0.191808 -0.033574 -0.046537 2 N 0.032420 6.400861 0.300010 -0.026592 0.002419 -0.000797 3 O -0.083961 0.300010 8.019891 0.004892 -0.000169 -0.000140 4 C 0.191808 -0.026592 0.004892 4.846680 0.383594 0.367391 5 H -0.033574 0.002419 -0.000169 0.383594 0.562029 -0.048622 6 C -0.046537 -0.000797 -0.000140 0.367391 -0.048622 5.114839 7 H -0.036021 0.011969 -0.000199 0.362867 -0.035102 -0.038656 8 H -0.000118 0.001870 -0.000114 -0.030991 0.004841 0.372369 9 H 0.002991 0.000038 0.000001 -0.024318 0.000492 0.353965 10 H 0.000318 -0.000105 0.000008 -0.032071 -0.004624 0.377768 7 8 9 10 1 O -0.036021 -0.000118 0.002991 0.000318 2 N 0.011969 0.001870 0.000038 -0.000105 3 O -0.000199 -0.000114 0.000001 0.000008 4 C 0.362867 -0.030991 -0.024318 -0.032071 5 H -0.035102 0.004841 0.000492 -0.004624 6 C -0.038656 0.372369 0.353965 0.377768 7 H 0.572883 -0.004752 0.000101 0.004822 8 H -0.004752 0.559112 -0.025980 -0.030676 9 H 0.000101 -0.025980 0.564366 -0.026777 10 H 0.004822 -0.030676 -0.026777 0.545974 Mulliken atomic charges: 1 1 O -0.348578 2 N 0.277907 3 O -0.240220 4 C -0.043260 5 H 0.168717 6 C -0.451579 7 H 0.162088 8 H 0.154440 9 H 0.155122 10 H 0.165363 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.348578 2 N 0.277907 3 O -0.240220 4 C 0.287545 5 H 0.000000 6 C 0.023346 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.753801 2 N 0.852424 3 O -0.553577 4 C 0.531119 5 H -0.044393 6 C 0.026213 7 H -0.021871 8 H -0.017634 9 H -0.014245 10 H -0.004235 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.753801 2 N 0.852424 3 O -0.553577 4 C 0.464854 5 H 0.000000 6 C -0.009902 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 490.0691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5089 Y= 0.6418 Z= 0.6715 Tot= 2.6754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3674 YY= -28.0675 ZZ= -30.2669 XY= 0.1045 XZ= -0.1841 YZ= 0.0990 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8002 YY= 1.4998 ZZ= -0.6996 XY= 0.1045 XZ= -0.1841 YZ= 0.0990 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2563 YYY= 0.8098 ZZZ= -2.1406 XYY= -3.5635 XXY= 3.3024 XXZ= -0.3515 XZZ= -1.8275 YZZ= 0.0369 YYZ= -0.4775 XYZ= 0.0985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.1952 YYYY= -72.6762 ZZZZ= -55.3558 XXXY= 0.9150 XXXZ= 2.0472 YYYX= 5.3635 YYYZ= -1.8120 ZZZX= -0.0566 ZZZY= 0.6312 XXYY= -89.8716 XXZZ= -87.4209 YYZZ= -21.0356 XXYZ= 0.1757 YYXZ= -0.3890 ZZXY= 1.0518 N-N= 1.752965324537D+02 E-N=-1.015979867211D+03 KE= 2.818198447330D+02 Exact polarizability: 53.664 4.536 29.457 -1.024 0.031 29.462 Approx polarizability: 79.747 11.714 40.504 -3.336 -0.814 44.230 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000446418 -0.000514865 0.000421038 2 7 0.001032090 0.000294911 -0.000144153 3 8 -0.000566957 -0.000338946 -0.000307583 4 6 -0.000061362 0.000746072 0.000054348 5 1 -0.000041086 -0.000169161 0.000139353 6 6 0.000116938 -0.000060375 -0.000056132 7 1 0.000094785 0.000047995 -0.000105114 8 1 -0.000104490 -0.000156642 0.000138297 9 1 -0.000064908 0.000090878 -0.000045154 10 1 0.000041407 0.000060134 -0.000094899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032090 RMS 0.000320668 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.2965324537 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 175.2965324537 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -284.324570019 A.U. after 9 cycles Convg = 0.6603D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 37.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22304 -19.20845 -14.51148 -10.25199 -10.19277 Alpha occ. eigenvalues -- -1.21512 -1.05199 -0.77775 -0.68245 -0.61946 Alpha occ. eigenvalues -- -0.53932 -0.51071 -0.49509 -0.45210 -0.42886 Alpha occ. eigenvalues -- -0.40759 -0.38090 -0.36286 -0.30931 -0.27069 Alpha virt. eigenvalues -- -0.07542 0.09060 0.10737 0.12948 0.14612 Alpha virt. eigenvalues -- 0.15330 0.17139 0.19796 0.22200 0.34305 Alpha virt. eigenvalues -- 0.49556 0.52650 0.53920 0.56204 0.61648 Alpha virt. eigenvalues -- 0.62353 0.66032 0.67111 0.71604 0.76847 Alpha virt. eigenvalues -- 0.82987 0.84373 0.86880 0.88003 0.89529 Alpha virt. eigenvalues -- 0.92694 0.94062 0.95142 1.00640 1.01880 Alpha virt. eigenvalues -- 1.07822 1.16519 1.33344 1.36357 1.37875 Alpha virt. eigenvalues -- 1.43215 1.51029 1.55082 1.67295 1.75079 Alpha virt. eigenvalues -- 1.77662 1.79815 1.81893 1.91446 1.92920 Alpha virt. eigenvalues -- 2.03834 2.08006 2.10944 2.17985 2.25025 Alpha virt. eigenvalues -- 2.28612 2.36233 2.42180 2.44324 2.55368 Alpha virt. eigenvalues -- 2.61710 2.68668 2.69898 2.88720 2.98513 Alpha virt. eigenvalues -- 3.51286 3.65667 3.85940 4.16180 4.40174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.315576 0.033177 -0.084464 0.192949 -0.033685 -0.046670 2 N 0.033177 6.405519 0.300334 -0.026908 0.002429 -0.000753 3 O -0.084464 0.300334 8.015419 0.004923 -0.000170 -0.000142 4 C 0.192949 -0.026908 0.004923 4.847685 0.382521 0.368370 5 H -0.033685 0.002429 -0.000170 0.382521 0.568847 -0.048433 6 C -0.046670 -0.000753 -0.000142 0.368370 -0.048433 5.112184 7 H -0.036558 0.012171 -0.000212 0.359477 -0.036738 -0.039101 8 H -0.000164 0.001823 -0.000113 -0.031115 0.004857 0.373311 9 H 0.003042 0.000040 0.000001 -0.025030 0.000476 0.352240 10 H 0.000257 -0.000108 0.000008 -0.031652 -0.004613 0.380107 7 8 9 10 1 O -0.036558 -0.000164 0.003042 0.000257 2 N 0.012171 0.001823 0.000040 -0.000108 3 O -0.000212 -0.000113 0.000001 0.000008 4 C 0.359477 -0.031115 -0.025030 -0.031652 5 H -0.036738 0.004857 0.000476 -0.004613 6 C -0.039101 0.373311 0.352240 0.380107 7 H 0.589752 -0.004816 0.000157 0.004820 8 H -0.004816 0.553961 -0.026404 -0.029274 9 H 0.000157 -0.026404 0.572804 -0.026384 10 H 0.004820 -0.029274 -0.026384 0.530276 Mulliken atomic charges: 1 1 O -0.343460 2 N 0.272275 3 O -0.235585 4 C -0.041221 5 H 0.164508 6 C -0.451115 7 H 0.151047 8 H 0.157932 9 H 0.149057 10 H 0.176562 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.343460 2 N 0.272275 3 O -0.235585 4 C 0.274334 5 H 0.000000 6 C 0.032436 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.750420 2 N 0.846617 3 O -0.548295 4 C 0.536170 5 H -0.049075 6 C 0.023605 7 H -0.031065 8 H -0.014303 9 H -0.018516 10 H 0.005281 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.750420 2 N 0.846617 3 O -0.548295 4 C 0.456030 5 H 0.000000 6 C -0.003933 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 490.0501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4918 Y= 0.5001 Z= 0.5298 Tot= 2.5961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3115 YY= -28.0740 ZZ= -30.2908 XY= -0.0111 XZ= -0.2900 YZ= 0.0861 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7527 YY= 1.4848 ZZ= -0.7321 XY= -0.0111 XZ= -0.2900 YZ= 0.0861 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0053 YYY= 0.4495 ZZZ= -2.4708 XYY= -3.5311 XXY= 2.8484 XXZ= -0.8194 XZZ= -1.7867 YZZ= -0.1184 YYZ= -0.5761 XYZ= 0.1455 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.1712 YYYY= -72.7388 ZZZZ= -55.4697 XXXY= 0.3538 XXXZ= 1.2995 YYYX= 4.9222 YYYZ= -1.8415 ZZZX= -0.3812 ZZZY= 0.5864 XXYY= -89.6287 XXZZ= -87.2997 YYZZ= -21.0625 XXYZ= 0.3351 YYXZ= -0.4875 ZZXY= 0.8700 N-N= 1.752965324537D+02 E-N=-1.015969751732D+03 KE= 2.818188568734D+02 Exact polarizability: 53.760 4.580 29.485 -0.966 0.043 29.481 Approx polarizability: 79.977 11.790 40.546 -3.265 -0.793 44.282 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000082808 -0.000009586 0.001025094 2 7 0.000695265 0.000177982 -0.000719870 3 8 -0.000312799 -0.000089636 0.000279480 4 6 -0.000216216 0.000026270 -0.000612304 5 1 -0.000006769 -0.000098501 -0.000061755 6 6 0.000040465 -0.000069985 -0.000192979 7 1 -0.000114596 0.000040082 0.000200022 8 1 -0.000093192 -0.000109015 -0.000038911 9 1 0.000112524 0.000085826 -0.000068996 10 1 -0.000021874 0.000046565 0.000190218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025094 RMS 0.000310654 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. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.2965324537 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 The nuclear repulsion energy is now 175.2965324537 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -284.325568282 A.U. after 9 cycles Convg = 0.5741D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 85 NOA= 20 NOB= 20 NVA= 65 NVB= 65 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 37.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22276 -19.20844 -14.51094 -10.25088 -10.19243 Alpha occ. eigenvalues -- -1.21487 -1.05195 -0.77720 -0.68223 -0.61869 Alpha occ. eigenvalues -- -0.53912 -0.51033 -0.49456 -0.45147 -0.42824 Alpha occ. eigenvalues -- -0.40736 -0.38046 -0.36243 -0.30962 -0.27014 Alpha virt. eigenvalues -- -0.07470 0.09262 0.10691 0.12973 0.14737 Alpha virt. eigenvalues -- 0.15404 0.17436 0.19791 0.22280 0.34433 Alpha virt. eigenvalues -- 0.49685 0.52660 0.53975 0.56286 0.61723 Alpha virt. eigenvalues -- 0.62761 0.66158 0.67201 0.71725 0.76896 Alpha virt. eigenvalues -- 0.82977 0.84338 0.86942 0.87955 0.89467 Alpha virt. eigenvalues -- 0.92963 0.94050 0.95175 1.00563 1.01783 Alpha virt. eigenvalues -- 1.07798 1.16483 1.33403 1.36424 1.37904 Alpha virt. eigenvalues -- 1.43244 1.51056 1.55091 1.67294 1.75097 Alpha virt. eigenvalues -- 1.77726 1.79806 1.81889 1.91502 1.92971 Alpha virt. eigenvalues -- 2.03891 2.08040 2.10972 2.18022 2.25105 Alpha virt. eigenvalues -- 2.28647 2.36298 2.42278 2.44347 2.55425 Alpha virt. eigenvalues -- 2.61763 2.68697 2.69921 2.88715 2.98528 Alpha virt. eigenvalues -- 3.51426 3.65658 3.85865 4.16232 4.40255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.330548 0.029596 -0.083428 0.191077 -0.034346 -0.046651 2 N 0.029596 6.397308 0.300659 -0.026397 0.002437 -0.000737 3 O -0.083428 0.300659 8.018702 0.004871 -0.000175 -0.000141 4 C 0.191077 -0.026397 0.004871 4.848482 0.380923 0.368666 5 H -0.034346 0.002437 -0.000175 0.380923 0.579029 -0.049570 6 C -0.046651 -0.000737 -0.000141 0.368666 -0.049570 5.111078 7 H -0.035921 0.012148 -0.000200 0.364224 -0.035741 -0.037665 8 H -0.000147 0.001806 -0.000111 -0.030502 0.004837 0.375211 9 H 0.002997 0.000037 0.000001 -0.024610 0.000566 0.354444 10 H 0.000279 -0.000101 0.000008 -0.032796 -0.004735 0.376465 7 8 9 10 1 O -0.035921 -0.000147 0.002997 0.000279 2 N 0.012148 0.001806 0.000037 -0.000101 3 O -0.000200 -0.000111 0.000001 0.000008 4 C 0.364224 -0.030502 -0.024610 -0.032796 5 H -0.035741 0.004837 0.000566 -0.004735 6 C -0.037665 0.375211 0.354444 0.376465 7 H 0.565300 -0.004661 0.000013 0.004835 8 H -0.004661 0.542314 -0.024816 -0.030164 9 H 0.000013 -0.024816 0.562272 -0.027418 10 H 0.004835 -0.030164 -0.027418 0.554832 Mulliken atomic charges: 1 1 O -0.354003 2 N 0.283244 3 O -0.240187 4 C -0.043938 5 H 0.156776 6 C -0.451101 7 H 0.167667 8 H 0.166233 9 H 0.156514 10 H 0.158796 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.354003 2 N 0.283244 3 O -0.240187 4 C 0.280504 5 H 0.000000 6 C 0.030442 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.761765 2 N 0.858677 3 O -0.552360 4 C 0.534479 5 H -0.055378 6 C 0.024152 7 H -0.018357 8 H -0.008017 9 H -0.012501 10 H -0.008931 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.761765 2 N 0.858677 3 O -0.552360 4 C 0.460745 5 H 0.000000 6 C -0.005298 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 490.0380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4822 Y= 0.5004 Z= 0.8129 Tot= 2.6594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3338 YY= -28.0734 ZZ= -30.2528 XY= -0.0166 XZ= -0.0758 YZ= 0.0868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7805 YY= 1.4799 ZZ= -0.6995 XY= -0.0166 XZ= -0.0758 YZ= 0.0868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1920 YYY= 0.3462 ZZZ= -1.8698 XYY= -3.5714 XXY= 2.8977 XXZ= 0.0547 XZZ= -1.8661 YZZ= -0.0188 YYZ= -0.3031 XYZ= 0.0645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.7825 YYYY= -72.7420 ZZZZ= -55.2944 XXXY= 0.4095 XXXZ= 2.6383 YYYX= 4.7484 YYYZ= -1.8402 ZZZX= 0.1864 ZZZY= 0.6159 XXYY= -89.7556 XXZZ= -87.4458 YYZZ= -21.0191 XXYZ= 0.0352 YYXZ= -0.1596 ZZXY= 1.0102 N-N= 1.752965324537D+02 E-N=-1.015988906683D+03 KE= 2.818210932515D+02 Exact polarizability: 53.599 4.543 29.473 -1.044 0.032 29.456 Approx polarizability: 79.538 11.667 40.509 -3.284 -0.792 44.183 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000059386 -0.000001531 -0.000796978 2 7 -0.000378963 -0.000068564 0.000669062 3 8 0.000159721 0.000037302 -0.000381311 4 6 -0.000048222 -0.000036644 0.000517794 5 1 0.000023878 0.000141577 0.000029509 6 6 0.000050112 -0.000046694 0.000174930 7 1 0.000152014 -0.000043318 -0.000128899 8 1 0.000085657 0.000118117 0.000046700 9 1 -0.000126020 -0.000052285 0.000081497 10 1 0.000022438 -0.000047961 -0.000212305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796978 RMS 0.000249915 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 2.5378414921D-04 Isotropic polarizability= 37.54 Bohr**3. 1 2 3 1 0.536824D+02 2 0.456116D+01 0.294794D+02 3 -0.100511D+01 0.371875D-01 0.294678D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 7.8689180458D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 16 D= 5.4983043218D-04 Max difference in off-diagonal hyperpolarizabilities= 3.9759886839D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.131519D+02 K= 2 block: 1 2 1 0.867324D+01 2 0.134804D+02 0.123607D+02 K= 3 block: 1 2 3 1 0.424595D+02 2 0.968350D+01 0.314359D+01 3 0.206535D+02 0.293348D+01 0.654438D+01 Full mass-weighted force constant matrix: Low frequencies --- -9.5483 0.0010 0.0010 0.0019 5.6282 11.3588 Low frequencies --- 62.1738 191.8349 229.2842 Diagonal vibrational polarizability: 22.1959304 2.3437977 1.7744693 Diagonal vibrational hyperpolarizability: -98.2959603 -18.0864709 10.6215270 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 -- 62.1450 191.8305 229.2787 Red. masses -- 4.2951 7.8436 1.1566 Frc consts -- 0.0098 0.1701 0.0358 IR Inten -- 0.1555 0.1418 0.5417 Raman Activ -- 1.0246 0.9445 0.1483 Depolar (P) -- 0.6320 0.7485 0.5812 Depolar (U) -- 0.7745 0.8562 0.7352 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.30 -0.05 0.04 0.05 0.06 -0.01 0.00 -0.06 2 7 0.13 -0.16 0.00 -0.13 0.51 0.00 0.03 0.00 -0.01 3 8 0.09 -0.11 0.03 0.15 -0.39 -0.03 -0.01 0.01 0.06 4 6 0.03 0.10 -0.08 0.03 0.00 0.09 -0.02 -0.01 -0.03 5 1 0.21 -0.05 -0.22 0.11 0.03 0.20 0.00 0.01 0.01 6 6 -0.21 -0.14 0.10 -0.11 -0.11 -0.11 0.00 0.01 0.03 7 1 0.08 0.30 -0.12 0.04 -0.13 0.12 -0.06 -0.03 -0.04 8 1 -0.41 0.03 0.24 -0.28 -0.17 -0.34 -0.27 -0.14 -0.42 9 1 -0.15 -0.28 0.06 -0.08 -0.36 0.00 -0.20 -0.17 0.56 10 1 -0.27 -0.34 0.14 -0.10 0.11 -0.16 0.48 0.33 0.03 4 5 6 A A A Frequencies -- 372.4921 404.3700 600.8467 Red. masses -- 2.8099 3.6144 5.4614 Frc consts -- 0.2297 0.3482 1.1617 IR Inten -- 4.6848 2.5722 40.5565 Raman Activ -- 0.3649 2.2483 13.7686 Depolar (P) -- 0.4942 0.2008 0.2764 Depolar (U) -- 0.6615 0.3344 0.4331 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.07 0.22 -0.11 0.22 0.01 -0.25 0.00 0.14 2 7 -0.08 -0.06 0.10 -0.15 0.02 0.03 0.22 0.08 0.05 3 8 0.01 0.02 -0.15 -0.10 -0.07 -0.01 0.28 0.06 -0.12 4 6 0.10 0.11 -0.10 0.08 -0.13 -0.10 -0.24 -0.19 -0.08 5 1 0.01 -0.06 -0.49 0.17 -0.19 -0.15 -0.27 -0.20 -0.11 6 6 -0.02 0.00 -0.05 0.26 -0.07 0.05 -0.04 0.01 0.00 7 1 0.36 0.45 -0.12 0.21 -0.05 -0.09 -0.14 -0.17 -0.07 8 1 -0.30 0.00 -0.24 0.46 -0.10 0.13 0.31 -0.09 0.07 9 1 -0.06 -0.24 0.19 0.11 0.27 0.16 -0.24 0.50 0.11 10 1 0.15 0.09 -0.04 0.52 -0.14 0.11 0.26 -0.01 0.05 7 8 9 A A A Frequencies -- 799.1640 854.5254 943.7066 Red. masses -- 1.4172 3.0500 2.3387 Frc consts -- 0.5333 1.3122 1.2271 IR Inten -- 104.0259 292.2102 25.6271 Raman Activ -- 1.7524 5.3239 3.4659 Depolar (P) -- 0.2525 0.3863 0.3620 Depolar (U) -- 0.4032 0.5573 0.5316 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.00 0.02 0.19 0.04 -0.10 0.11 0.02 0.11 2 7 0.06 0.02 -0.11 -0.14 -0.04 0.21 0.04 0.01 -0.13 3 8 -0.04 -0.01 0.03 0.08 0.02 -0.04 -0.09 -0.02 0.04 4 6 0.01 -0.01 0.10 -0.11 -0.10 -0.04 0.06 -0.10 -0.02 5 1 0.13 -0.32 -0.37 0.31 -0.30 -0.14 0.13 -0.14 -0.06 6 6 0.01 -0.02 0.03 -0.10 0.02 0.03 -0.17 0.07 -0.06 7 1 0.00 0.52 -0.03 -0.16 0.26 -0.12 0.36 -0.14 0.05 8 1 0.28 -0.27 -0.22 0.33 -0.26 -0.16 0.06 0.12 0.18 9 1 0.09 0.01 -0.15 -0.13 0.34 -0.12 -0.43 0.61 0.17 10 1 -0.18 0.41 -0.10 -0.14 0.40 -0.07 0.25 -0.07 0.05 10 11 12 A A A Frequencies -- 1067.9508 1130.7883 1207.3143 Red. masses -- 4.4940 2.0033 1.8122 Frc consts -- 3.0199 1.5092 1.5563 IR Inten -- 42.0510 16.7284 17.6839 Raman Activ -- 3.9523 3.1331 1.9748 Depolar (P) -- 0.4026 0.2777 0.5873 Depolar (U) -- 0.5740 0.4347 0.7400 Atom AN X Y Z X Y Z X Y Z 1 8 0.22 0.07 0.14 -0.05 -0.06 -0.05 -0.01 0.00 -0.10 2 7 0.02 0.00 -0.11 -0.01 -0.01 0.04 -0.02 0.00 0.04 3 8 -0.05 -0.01 0.04 0.01 0.01 -0.01 0.03 0.01 0.00 4 6 -0.36 0.12 -0.05 0.05 0.20 0.06 -0.04 -0.04 0.19 5 1 -0.48 0.14 -0.14 0.23 0.21 0.20 -0.18 -0.27 -0.32 6 6 0.12 -0.18 -0.06 -0.06 -0.15 -0.05 0.03 0.03 -0.13 7 1 -0.29 0.28 -0.05 0.00 0.07 0.08 0.28 0.41 0.16 8 1 0.18 -0.18 0.00 0.48 -0.28 0.10 -0.18 0.29 0.20 9 1 0.06 -0.11 0.03 -0.26 0.44 0.03 -0.11 -0.04 0.23 10 1 0.29 -0.35 0.00 0.42 -0.06 0.00 0.23 -0.41 0.02 13 14 15 A A A Frequencies -- 1332.0903 1410.4961 1441.9829 Red. masses -- 1.0985 1.2453 1.2806 Frc consts -- 1.1485 1.4597 1.5689 IR Inten -- 6.4395 17.5919 13.0793 Raman Activ -- 11.9849 1.1759 5.0172 Depolar (P) -- 0.7499 0.6513 0.7421 Depolar (U) -- 0.8571 0.7888 0.8520 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 0.04 0.01 0.02 0.00 -0.01 -0.01 0.00 2 7 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.12 -0.04 0.02 -0.06 0.03 -0.01 5 1 0.62 -0.17 0.15 -0.60 0.15 -0.15 0.22 -0.03 0.08 6 6 0.02 0.03 -0.06 0.00 -0.06 -0.02 0.11 -0.09 0.00 7 1 -0.64 0.17 -0.17 -0.58 0.13 -0.16 0.24 -0.02 0.07 8 1 -0.13 0.17 0.07 -0.12 0.10 0.15 -0.48 0.18 0.05 9 1 -0.02 -0.03 0.08 -0.14 0.26 0.06 -0.16 0.51 0.16 10 1 0.07 -0.18 0.00 -0.05 0.20 -0.08 -0.42 0.27 -0.17 16 17 18 A A A Frequencies -- 1515.9725 1516.5432 1533.7732 Red. masses -- 1.0602 1.0564 1.0619 Frc consts -- 1.4355 1.4315 1.4719 IR Inten -- 1.7968 4.7443 3.3237 Raman Activ -- 21.2959 24.8675 4.2381 Depolar (P) -- 0.7500 0.7388 0.7444 Depolar (U) -- 0.8571 0.8498 0.8535 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 -0.01 0.01 -0.04 -0.03 -0.03 -0.04 -0.02 5 1 -0.07 0.21 0.40 -0.07 0.22 0.36 0.04 0.10 0.27 6 6 0.00 0.00 0.04 0.01 0.03 -0.03 -0.02 -0.03 -0.02 7 1 0.12 0.49 -0.09 0.11 0.36 -0.09 0.16 0.25 -0.04 8 1 -0.31 -0.08 -0.33 0.35 -0.11 0.00 0.04 0.27 0.53 9 1 0.10 0.26 -0.38 -0.19 -0.14 0.50 0.10 -0.28 -0.10 10 1 0.22 -0.21 0.11 -0.44 -0.15 -0.05 0.28 0.53 -0.10 19 20 21 A A A Frequencies -- 1768.9217 3058.5558 3068.6492 Red. masses -- 14.5734 1.0354 1.0582 Frc consts -- 26.8676 5.7069 5.8713 IR Inten -- 230.4418 14.3651 27.2777 Raman Activ -- 12.5540 112.1139 101.9775 Depolar (P) -- 0.2891 0.0177 0.0891 Depolar (U) -- 0.4485 0.0348 0.1636 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.57 0.18 0.45 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.53 -0.16 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 -0.01 0.01 0.00 0.00 0.00 0.00 -0.06 -0.04 5 1 0.01 -0.04 0.04 0.00 -0.01 0.00 0.21 0.52 -0.30 6 6 0.01 0.00 0.00 -0.04 0.03 0.00 0.01 0.01 0.01 7 1 0.12 0.00 0.02 0.00 0.00 -0.02 -0.16 0.15 0.73 8 1 -0.01 0.01 0.01 -0.20 -0.45 0.27 -0.02 -0.04 0.03 9 1 0.02 -0.04 -0.01 0.55 0.18 0.26 -0.06 -0.02 -0.03 10 1 0.00 0.01 0.00 0.07 -0.11 -0.51 0.01 -0.01 -0.06 22 23 24 A A A Frequencies -- 3113.1172 3129.4789 3142.4282 Red. masses -- 1.1074 1.1016 1.1055 Frc consts -- 6.3236 6.3563 6.4321 IR Inten -- 4.3330 28.0134 32.1310 Raman Activ -- 109.2969 76.6308 15.6702 Depolar (P) -- 0.7327 0.6969 0.6279 Depolar (U) -- 0.8457 0.8214 0.7714 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.04 0.07 0.01 0.01 0.00 -0.01 -0.02 0.04 5 1 0.22 0.57 -0.31 -0.05 -0.13 0.07 0.10 0.27 -0.15 6 6 0.02 0.02 -0.03 0.06 0.05 0.04 -0.02 -0.03 0.08 7 1 0.12 -0.12 -0.54 0.00 0.00 -0.01 0.06 -0.06 -0.27 8 1 -0.12 -0.28 0.16 -0.14 -0.36 0.23 0.20 0.49 -0.27 9 1 -0.07 -0.02 -0.04 -0.66 -0.20 -0.31 -0.03 -0.01 0.00 10 1 -0.04 0.06 0.26 0.08 -0.09 -0.42 0.10 -0.16 -0.64 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 75.03203 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 94.90113 686.51112 706.59567 X 0.99992 -0.01276 0.00230 Y 0.01256 0.99743 0.07057 Z -0.00320 -0.07054 0.99750 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.91267 0.12617 0.12258 Rotational constants (GHZ): 19.01707 2.62886 2.55414 Zero-point vibrational energy 202745.6 (Joules/Mol) 48.45737 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.41 276.00 329.88 535.93 581.80 (Kelvin) 864.48 1149.82 1229.47 1357.78 1536.54 1626.95 1737.05 1916.58 2029.39 2074.69 2181.14 2181.96 2206.75 2545.08 4400.57 4415.10 4479.08 4502.62 4521.25 Zero-point correction= 0.077222 (Hartree/Particle) Thermal correction to Energy= 0.083049 Thermal correction to Enthalpy= 0.083993 Thermal correction to Gibbs Free Energy= 0.047933 Sum of electronic and zero-point Energies= -284.247795 Sum of electronic and thermal Energies= -284.241968 Sum of electronic and thermal Enthalpies= -284.241023 Sum of electronic and thermal Free Energies= -284.277083 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.114 18.588 75.894 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.862 Rotational 0.889 2.981 25.335 Vibrational 50.337 12.627 11.698 Vibration 1 0.597 1.972 4.388 Vibration 2 0.634 1.851 2.210 Vibration 3 0.652 1.796 1.885 Vibration 4 0.744 1.529 1.070 Vibration 5 0.770 1.461 0.947 Vibration 6 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.896001D-22 -22.047692 -50.766686 Total V=0 0.296322D+14 13.471764 31.019883 Vib (Bot) 0.456659D-34 -34.340408 -79.071712 Vib (Bot) 1 0.332208D+01 0.521410 1.200590 Vib (Bot) 2 0.104262D+01 0.018127 0.041738 Vib (Bot) 3 0.859306D+00 -0.065852 -0.151630 Vib (Bot) 4 0.487926D+00 -0.311646 -0.717591 Vib (Bot) 5 0.439361D+00 -0.357178 -0.822434 Vib (Bot) 6 0.248299D+00 -0.605025 -1.393121 Vib (V=0) 0.151025D+02 1.179048 2.714857 Vib (V=0) 1 0.385949D+01 0.586530 1.350536 Vib (V=0) 2 0.165631D+01 0.219142 0.504594 Vib (V=0) 3 0.149419D+01 0.174405 0.401582 Vib (V=0) 4 0.119862D+01 0.078682 0.181172 Vib (V=0) 5 0.116561D+01 0.066554 0.153245 Vib (V=0) 6 0.105826D+01 0.024592 0.056625 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.255461D+08 7.407325 17.055997 Rotational 0.768053D+05 4.885391 11.249029 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000079486 -0.000045357 0.000081691 2 7 -0.000083854 0.000024029 -0.000149886 3 8 0.000086595 0.000012692 0.000034141 4 6 0.000120101 -0.000031231 0.000062070 5 1 0.000004608 -0.000008761 -0.000023189 6 6 -0.000021841 0.000075142 -0.000007194 7 1 -0.000030675 0.000000732 0.000003191 8 1 0.000001847 -0.000006878 -0.000000501 9 1 0.000003367 -0.000018540 -0.000001358 10 1 -0.000000662 -0.000001827 0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149886 RMS 0.000052082 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000079( 1) -0.000045( 11) 0.000082( 21) 2 N -0.000084( 2) 0.000024( 12) -0.000150( 22) 3 O 0.000087( 3) 0.000013( 13) 0.000034( 23) 4 C 0.000120( 4) -0.000031( 14) 0.000062( 24) 5 H 0.000005( 5) -0.000009( 15) -0.000023( 25) 6 C -0.000022( 6) 0.000075( 16) -0.000007( 26) 7 H -0.000031( 7) 0.000001( 17) 0.000003( 27) 8 H 0.000002( 8) -0.000007( 18) -0.000001( 28) 9 H 0.000003( 9) -0.000019( 19) -0.000001( 29) 10 H -0.000001( 10) -0.000002( 20) 0.000001( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000149886 RMS 0.000052082 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 --- 0.00098 0.00253 0.01515 0.02277 0.03007 Eigenvalues --- 0.03565 0.06014 0.07680 0.08415 0.09669 Eigenvalues --- 0.11621 0.12671 0.16212 0.17538 0.22297 Eigenvalues --- 0.32908 0.42534 0.51464 0.65543 0.73438 Eigenvalues --- 0.76715 0.84918 0.89821 1.76391 Angle between quadratic step and forces= 83.37 degrees. Linear search not attempted -- first point. TrRot= 0.000174 -0.000270 0.000034 -1.490574 0.000235 1.490592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.97203 -0.00008 0.00000 -0.00076 -0.00060 0.97143 Y1 -0.18510 -0.00005 0.00000 0.00249 0.00238 -0.18272 Z1 -0.59195 0.00008 0.00000 0.00216 0.00213 -0.58982 X2 0.95430 -0.00008 0.00000 0.00103 0.00126 0.95557 Y2 -1.14965 0.00002 0.00000 -0.00264 -0.00335 -1.15300 Z2 1.91671 -0.00015 0.00000 -0.00063 -0.00088 1.91582 X3 2.97515 0.00009 0.00000 0.00106 0.00131 2.97646 Y3 -0.97532 0.00001 0.00000 -0.00145 -0.00234 -0.97766 Z3 2.84943 0.00003 0.00000 -0.00042 -0.00067 2.84876 X4 -1.51547 0.00012 0.00000 0.00015 0.00030 -1.51517 Y4 -0.35205 -0.00003 0.00000 0.00076 0.00086 -0.35120 Z4 -1.69129 0.00006 0.00000 0.00118 0.00116 -1.69013 X5 -1.25766 0.00000 0.00000 0.00094 0.00107 -1.25659 Y5 -1.22132 -0.00001 0.00000 -0.00050 0.00004 -1.22128 Z5 -3.55061 -0.00002 0.00000 0.00177 0.00154 -3.54907 X6 -2.70362 -0.00002 0.00000 -0.00069 -0.00059 -2.70422 Y6 2.25722 0.00008 0.00000 0.00042 0.00055 2.25777 Z6 -1.89929 -0.00001 0.00000 -0.00137 -0.00076 -1.90005 X7 -2.65705 -0.00003 0.00000 -0.00036 -0.00016 -2.65721 Y7 -1.62087 0.00000 0.00000 0.00148 0.00129 -1.61958 Z7 -0.51938 0.00000 0.00000 0.00157 0.00127 -0.51811 X8 -2.99125 0.00000 0.00000 -0.00181 -0.00169 -2.99294 Y8 3.08321 -0.00001 0.00000 0.00168 0.00136 3.08457 Z8 -0.02401 0.00000 0.00000 -0.00212 -0.00131 -0.02532 X9 -4.54174 0.00000 0.00000 -0.00021 -0.00013 -4.54187 Y9 2.12876 -0.00002 0.00000 -0.00153 -0.00121 2.12755 Z9 -2.84527 0.00000 0.00000 -0.00202 -0.00140 -2.84668 X10 -1.49531 0.00000 0.00000 -0.00083 -0.00077 -1.49609 Y10 3.53013 0.00000 0.00000 0.00001 0.00041 3.53055 Z10 -2.99407 0.00000 0.00000 -0.00197 -0.00108 -2.99515 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003346 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-1.250643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H5N1O2|PCUSER|12-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Ethyl nitrite||0,1|O,0.51437487 01,-0.0979489267,-0.3132457614|N,0.5049959004,-0.6083693013,1.01427887 08|O,1.5743842304,-0.5161162123,1.5078524173|C,-0.8019535959,-0.186299 2749,-0.8949906409|H,-0.6655229151,-0.6462969288,-1.8789003074|C,-1.43 06964695,1.1944678918,-1.0050605714|H,-1.406047684,-0.8577282533,-0.27 48437106|H,-1.5829030096,1.6315634146,-0.0127073714|H,-2.4033846676,1. 1264905825,-1.5056537568|H,-0.7912854373,1.8680657044,-1.5843929231||V ersion=x86-Win32-G03RevB.04|State=1-A|HF=-284.3250165|RMSD=2.183e-009| RMSF=5.208e-005|Dipole=-0.8576156,0.087196,-0.5681891|DipoleDeriv=-0.5 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SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 14 minutes 36.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 02:45:39 2010.