Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 552. 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; --------- Isoxazole --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.91587 -0.00007 -0.69048 C -0.91874 -0.00002 0.65434 C 0.35452 0.00002 1.13251 C 1.14085 -0.00008 -0.05424 N 0.40785 0.00015 -1.14318 H -1.89277 -0.00003 1.1226 H 0.68563 0.00006 2.15974 H 2.21933 -0.00007 -0.15197 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 -0.915872 -0.000066 -0.690480 2 6 0 -0.918739 -0.000024 0.654340 3 6 0 0.354524 0.000021 1.132513 4 6 0 1.140851 -0.000078 -0.054235 5 7 0 0.407853 0.000152 -1.143177 6 1 0 -1.892770 -0.000035 1.122597 7 1 0 0.685627 0.000056 2.159745 8 1 0 2.219326 -0.000069 -0.151973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.344824 0.000000 3 C 2.221983 1.360091 0.000000 4 C 2.152885 2.178070 1.423616 0.000000 5 N 1.398993 2.234035 2.276315 1.312661 0.000000 6 H 2.059510 1.080741 2.247317 3.253889 3.229024 7 H 3.269339 2.200053 1.079274 2.260295 3.314581 8 H 3.181109 3.239999 2.264374 1.082895 2.064926 6 7 8 6 H 0.000000 7 H 2.779174 0.000000 8 H 4.305098 2.774216 0.000000 Stoichiometry C3H3NO Framework group C1[X(C3H3NO)] Deg. of freedom 18 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 0.542463 -1.010602 -0.000067 2 6 0 1.108334 0.209373 0.000006 3 6 0 0.152415 1.176879 0.000041 4 6 0 -1.058676 0.428588 -0.000098 5 7 0 -0.849165 -0.867246 0.000119 6 1 0 2.188938 0.226612 0.000022 7 1 0 0.282002 2.248345 0.000095 8 1 0 -2.078932 0.791547 -0.000108 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7972138 9.5722174 4.8417045 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 1.025106999458 -1.909761872148 -0.000127166912 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 1.025106999458 -1.909761872148 -0.000127166912 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 1.025106999458 -1.909761872148 -0.000127166912 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 1.025106999458 -1.909761872148 -0.000127166912 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.094448487487 0.395657729375 0.000011481888 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.094448487487 0.395657729375 0.000011481888 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.094448487487 0.395657729375 0.000011481888 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.094448487487 0.395657729375 0.000011481888 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.288023314489 2.223978100611 0.000078124274 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.288023314489 2.223978100611 0.000078124274 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.288023314489 2.223978100611 0.000078124274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.288023314489 2.223978100611 0.000078124274 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.000607481001 0.809913189826 -0.000185487298 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.000607481001 0.809913189826 -0.000185487298 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.000607481001 0.809913189826 -0.000185487298 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.000607481001 0.809913189826 -0.000185487298 0.8000000000D+00 0.1000000000D+01 Atom N5 Shell 17 S 6 bf 61 - 61 -1.604690079748 -1.638856763346 0.000225263747 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 N5 Shell 18 SP 3 bf 62 - 65 -1.604690079748 -1.638856763346 0.000225263747 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 N5 Shell 19 SP 1 bf 66 - 69 -1.604690079748 -1.638856763346 0.000225263747 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 20 D 1 bf 70 - 75 -1.604690079748 -1.638856763346 0.000225263747 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 4.136493853994 0.428234945959 0.000040946390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 4.136493853994 0.428234945959 0.000040946390 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 0.532906987163 4.248756467484 0.000179119413 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 0.532906987163 4.248756467484 0.000179119413 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.928612204435 1.495806788294 -0.000204289926 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 -3.928612204435 1.495806788294 -0.000204289926 0.1612777588D+00 0.1000000000D+01 There are 81 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.7527889671 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 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) 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) 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) = -246.034716792 A.U. after 15 cycles Convg = 0.4960D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 27 IRICut= 27 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 19 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.65D-15 Conv= 1.00D-12. Inverted reduced A of dimension 142 with in-core refinement. Isotropic polarizability for W= 0.000000 33.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24005 -14.38360 -10.26115 -10.22971 -10.20486 Alpha occ. eigenvalues -- -1.14365 -0.86971 -0.79631 -0.62665 -0.59808 Alpha occ. eigenvalues -- -0.54554 -0.46777 -0.45872 -0.42261 -0.39117 Alpha occ. eigenvalues -- -0.30922 -0.30348 -0.26844 Alpha virt. eigenvalues -- -0.01518 0.05708 0.09883 0.11042 0.14694 Alpha virt. eigenvalues -- 0.16350 0.19132 0.26571 0.38237 0.38690 Alpha virt. eigenvalues -- 0.51982 0.52246 0.54317 0.56892 0.57444 Alpha virt. eigenvalues -- 0.62734 0.63084 0.68905 0.71261 0.77928 Alpha virt. eigenvalues -- 0.77944 0.81137 0.82397 0.87517 0.91304 Alpha virt. eigenvalues -- 0.96790 1.00369 1.03997 1.07520 1.11779 Alpha virt. eigenvalues -- 1.32925 1.34667 1.37208 1.37995 1.45944 Alpha virt. eigenvalues -- 1.54095 1.55054 1.57319 1.65271 1.81796 Alpha virt. eigenvalues -- 1.91938 1.93336 2.07512 2.09240 2.16586 Alpha virt. eigenvalues -- 2.22960 2.25868 2.27467 2.33162 2.40711 Alpha virt. eigenvalues -- 2.57747 2.59055 2.66378 2.67753 2.72834 Alpha virt. eigenvalues -- 2.90385 2.98026 3.05317 3.73242 3.96441 Alpha virt. eigenvalues -- 4.10534 4.20450 4.37909 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.24005 -14.38360 -10.26115 -10.22971 -10.20486 1 1 O 1S 0.99275 -0.00001 -0.00003 0.00003 0.00006 2 2S 0.02576 0.00026 0.00035 0.00009 0.00023 3 2PX -0.00046 -0.00024 -0.00003 -0.00007 -0.00003 4 2PY 0.00091 0.00003 -0.00001 0.00002 0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01293 -0.00033 -0.00104 -0.00072 -0.00158 7 3PX 0.00009 0.00029 -0.00050 0.00012 -0.00022 8 3PY 0.00065 0.00006 -0.00156 -0.00001 -0.00063 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00817 -0.00014 0.00002 0.00015 0.00021 11 4YY -0.00809 0.00014 -0.00058 0.00006 0.00021 12 4ZZ -0.00811 0.00012 0.00044 0.00010 0.00014 13 4XY 0.00003 0.00010 -0.00032 -0.00006 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 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0.00001 73 4XY 0.00006 0.00072 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00258 0.00000 76 6 H 1S 0.00006 0.00012 -0.00003 0.00000 0.00000 77 2S 0.00126 0.00178 -0.00020 0.00000 -0.00004 78 7 H 1S -0.00293 -0.00136 -0.00036 0.00000 -0.00002 79 2S -0.01068 -0.00347 -0.00144 0.00000 -0.00047 80 8 H 1S 0.04982 0.03511 0.00519 0.00000 0.00577 81 2S 0.03868 0.02862 0.00297 0.00000 0.00489 56 57 58 59 60 56 4YY 0.00195 57 4ZZ 0.00004 0.00107 58 4XY 0.00000 0.00000 0.00156 59 4XZ 0.00000 0.00000 0.00000 0.00049 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00142 61 5 N 1S -0.00051 0.00000 0.00000 0.00000 0.00000 62 2S 0.00686 -0.00034 -0.00003 0.00000 0.00000 63 2PX 0.00075 -0.00002 0.00195 0.00000 0.00000 64 2PY 0.00176 -0.00101 0.00162 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00004 0.00406 66 3S 0.01017 -0.00068 -0.00042 0.00000 0.00000 67 3PX 0.00042 0.00002 0.00125 0.00000 0.00000 68 3PY 0.00066 -0.00213 0.00031 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00329 70 4XX -0.00023 0.00002 -0.00005 0.00000 0.00000 71 4YY -0.00006 -0.00017 0.00009 0.00000 0.00000 72 4ZZ -0.00008 0.00004 -0.00002 0.00000 0.00000 73 4XY 0.00003 0.00000 0.00012 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00043 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00004 0.00000 0.00002 0.00000 0.00000 79 2S 0.00058 0.00001 -0.00008 0.00000 0.00000 80 8 H 1S -0.00145 -0.00069 0.00167 0.00000 0.00000 81 2S -0.00286 -0.00052 0.00034 0.00000 0.00000 61 62 63 64 65 61 5 N 1S 2.07135 62 2S -0.03226 0.45857 63 2PX 0.00000 0.00000 0.37160 64 2PY 0.00000 0.00000 0.00000 0.60514 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.49855 66 3S -0.04479 0.44241 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07822 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.15933 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.16534 70 4XX -0.00054 -0.00731 0.00000 0.00000 0.00000 71 4YY -0.00046 -0.00850 0.00000 0.00000 0.00000 72 4ZZ -0.00053 -0.00786 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00006 0.00044 0.00006 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00005 0.00005 0.00040 0.00000 80 8 H 1S 0.00000 -0.00019 -0.00008 -0.00015 0.00000 81 2S 0.00030 -0.00476 -0.00183 -0.00310 0.00000 66 67 68 69 70 66 3S 0.84366 67 3PX 0.00000 0.06922 68 3PY 0.00000 0.00000 0.16533 69 3PZ 0.00000 0.00000 0.00000 0.20568 70 4XX -0.01556 0.00000 0.00000 0.00000 0.00452 71 4YY -0.01881 0.00000 0.00000 0.00000 -0.00039 72 4ZZ -0.00594 0.00000 0.00000 0.00000 -0.00012 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00005 0.00024 0.00004 0.00000 0.00000 77 2S -0.00033 0.00300 0.00072 0.00000 0.00001 78 7 H 1S 0.00003 0.00001 0.00017 0.00000 0.00000 79 2S -0.00001 0.00037 0.00350 0.00000 0.00001 80 8 H 1S -0.00513 -0.00081 -0.00107 0.00000 0.00008 81 2S -0.02071 -0.00291 -0.00530 0.00000 0.00110 71 72 73 74 75 71 4YY 0.00372 72 4ZZ -0.00001 0.00084 73 4XY 0.00000 0.00000 0.00177 74 4XZ 0.00000 0.00000 0.00000 0.00124 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00197 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00001 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00001 0.00000 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00012 0.00000 0.00000 81 2S -0.00049 0.00006 0.00024 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21384 77 2S 0.09616 0.11564 78 7 H 1S 0.00000 -0.00012 0.21208 79 2S 0.00000 0.00030 0.10104 0.12881 80 8 H 1S 0.00000 0.00000 0.00000 -0.00010 0.21451 81 2S 0.00000 -0.00010 -0.00017 -0.00039 0.10001 81 81 2S 0.12390 Gross orbital populations: 1 1 1 O 1S 1.99252 2 2S 0.92850 3 2PX 0.82421 4 2PY 1.00603 5 2PZ 1.03379 6 3S 0.96902 7 3PX 0.39064 8 3PY 0.50720 9 3PZ 0.63028 10 4XX 0.01747 11 4YY 0.00178 12 4ZZ -0.01273 13 4XY 0.01236 14 4XZ 0.00811 15 4YZ 0.00661 16 2 C 1S 1.99169 17 2S 0.72154 18 2PX 0.77300 19 2PY 0.65792 20 2PZ 0.59739 21 3S 0.43293 22 3PX 0.14577 23 3PY 0.10108 24 3PZ 0.39283 25 4XX 0.02185 26 4YY 0.00588 27 4ZZ -0.02600 28 4XY 0.01894 29 4XZ 0.00380 30 4YZ 0.01299 31 3 C 1S 1.99180 32 2S 0.70283 33 2PX 0.72552 34 2PY 0.76644 35 2PZ 0.61976 36 3S 0.54523 37 3PX 0.17710 38 3PY 0.22823 39 3PZ 0.46536 40 4XX -0.00476 41 4YY 0.01946 42 4ZZ -0.02442 43 4XY 0.01247 44 4XZ 0.00477 45 4YZ 0.00377 46 4 C 1S 1.99165 47 2S 0.72446 48 2PX 0.77070 49 2PY 0.72625 50 2PZ 0.57487 51 3S 0.43295 52 3PX 0.19429 53 3PY 0.10318 54 3PZ 0.39946 55 4XX 0.01803 56 4YY 0.00515 57 4ZZ -0.02561 58 4XY 0.01460 59 4XZ 0.00374 60 4YZ 0.01058 61 5 N 1S 1.99257 62 2S 0.85537 63 2PX 0.60726 64 2PY 0.93007 65 2PZ 0.73907 66 3S 0.97224 67 3PX 0.19368 68 3PY 0.38093 69 3PZ 0.47533 70 4XX 0.00711 71 4YY -0.00479 72 4ZZ -0.01776 73 4XY 0.00946 74 4XZ 0.00770 75 4YZ 0.00979 76 6 H 1S 0.52664 77 2S 0.29564 78 7 H 1S 0.52473 79 2S 0.31841 80 8 H 1S 0.52728 81 2S 0.30397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.029362 0.270475 -0.046394 -0.080963 0.169231 -0.034500 2 C 0.270475 4.822118 0.578423 -0.056100 -0.098456 0.366311 3 C -0.046394 0.578423 4.977631 0.472878 -0.025177 -0.039305 4 C -0.080963 -0.056100 0.472878 4.822706 0.440707 0.003722 5 N 0.169231 -0.098456 -0.025177 0.440707 6.707598 0.004186 6 H -0.034500 0.366311 -0.039305 0.003722 0.004186 0.521796 7 H 0.003636 -0.036089 0.358390 -0.029858 0.004594 0.000171 8 H 0.004946 0.004934 -0.042879 0.371211 -0.044638 -0.000100 7 8 1 O 0.003636 0.004946 2 C -0.036089 0.004934 3 C 0.358390 -0.042879 4 C -0.029858 0.371211 5 N 0.004594 -0.044638 6 H 0.000171 -0.000100 7 H 0.542963 -0.000661 8 H -0.000661 0.538434 Mulliken atomic charges: 1 1 O -0.315794 2 C 0.148384 3 C -0.233568 4 C 0.055697 5 N -0.158046 6 H 0.177718 7 H 0.156854 8 H 0.168753 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.315794 2 C 0.326103 3 C -0.076713 4 C 0.224450 5 N -0.158046 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.357500 2 C 0.229838 3 C -0.172953 4 C 0.179731 5 N -0.122049 6 H 0.087088 7 H 0.086477 8 H 0.069368 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.357500 2 C 0.316926 3 C -0.086476 4 C 0.249099 5 N -0.122049 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 274.3201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0023 Y= 2.7985 Z= -0.0001 Tot= 2.9726 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9013 YY= -28.9586 ZZ= -29.4888 XY= -1.6583 XZ= 0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5483 YY= -1.5090 ZZ= -2.0393 XY= -1.6583 XZ= 0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9722 YYY= 4.4239 ZZZ= -0.0002 XYY= 1.9115 XXY= 3.2181 XXZ= -0.0005 XZZ= 0.6392 YZZ= -2.7671 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.1531 YYYY= -146.6979 ZZZZ= -27.3914 XXXY= -8.2864 XXXZ= 0.0008 YYYX= -3.1058 YYYZ= 0.0015 ZZZX= -0.0001 ZZZY= 0.0003 XXYY= -56.4117 XXZZ= -34.2310 YYZZ= -32.3377 XXYZ= 0.0002 YYXZ= 0.0007 ZZXY= -1.2965 N-N= 1.617527889671D+02 E-N=-8.972765422369D+02 KE= 2.438201301241D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.24005 29.02836 2 (A)--O -14.38360 21.96551 3 (A)--O -10.26115 15.88039 4 (A)--O -10.22971 15.87804 5 (A)--O -10.20486 15.87887 6 (A)--O -1.14365 2.41786 7 (A)--O -0.86971 2.22140 8 (A)--O -0.79631 1.83916 9 (A)--O -0.62665 1.75887 10 (A)--O -0.59808 1.67736 11 (A)--O -0.54554 1.29741 12 (A)--O -0.46777 1.64144 13 (A)--O -0.45872 1.53834 14 (A)--O -0.42261 1.39529 15 (A)--O -0.39117 2.28081 16 (A)--O -0.30922 2.11133 17 (A)--O -0.30348 1.69725 18 (A)--O -0.26844 1.40237 19 (A)--V -0.01518 1.95596 20 (A)--V 0.05708 1.56909 21 (A)--V 0.09883 2.24492 22 (A)--V 0.11042 1.12221 23 (A)--V 0.14694 1.20502 24 (A)--V 0.16350 1.69246 25 (A)--V 0.19132 1.80636 26 (A)--V 0.26571 1.58460 27 (A)--V 0.38237 1.79833 28 (A)--V 0.38690 2.07781 29 (A)--V 0.51982 2.38891 30 (A)--V 0.52246 1.99411 31 (A)--V 0.54317 1.88433 32 (A)--V 0.56892 2.25067 33 (A)--V 0.57444 2.02764 34 (A)--V 0.62734 2.78105 35 (A)--V 0.63084 2.19471 36 (A)--V 0.68905 2.48230 37 (A)--V 0.71261 2.48603 38 (A)--V 0.77928 2.51920 39 (A)--V 0.77944 2.69992 40 (A)--V 0.81137 2.31082 41 (A)--V 0.82397 2.80010 42 (A)--V 0.87517 2.51022 43 (A)--V 0.91304 2.33288 44 (A)--V 0.96790 3.40484 45 (A)--V 1.00369 2.49985 46 (A)--V 1.03997 2.25229 47 (A)--V 1.07520 2.60520 48 (A)--V 1.11779 2.48658 49 (A)--V 1.32925 2.49527 50 (A)--V 1.34667 2.76419 51 (A)--V 1.37208 2.52593 52 (A)--V 1.37995 2.57248 53 (A)--V 1.45944 2.42566 54 (A)--V 1.54095 2.76774 55 (A)--V 1.55054 3.08447 56 (A)--V 1.57319 2.76560 57 (A)--V 1.65271 2.80070 58 (A)--V 1.81796 3.26687 59 (A)--V 1.91938 3.49835 60 (A)--V 1.93336 3.53883 61 (A)--V 2.07512 3.78643 62 (A)--V 2.09240 3.88537 63 (A)--V 2.16586 3.39182 64 (A)--V 2.22960 3.91003 65 (A)--V 2.25868 3.71356 66 (A)--V 2.27467 3.52346 67 (A)--V 2.33162 3.58427 68 (A)--V 2.40711 3.62797 69 (A)--V 2.57747 3.84327 70 (A)--V 2.59055 4.46015 71 (A)--V 2.66378 4.43506 72 (A)--V 2.67753 4.47163 73 (A)--V 2.72834 4.66070 74 (A)--V 2.90385 4.50860 75 (A)--V 2.98026 4.65797 76 (A)--V 3.05317 4.86868 77 (A)--V 3.73242 10.00294 78 (A)--V 3.96441 10.53147 79 (A)--V 4.10534 10.36543 80 (A)--V 4.20450 10.09175 81 (A)--V 4.37909 10.11321 Total kinetic energy from orbitals= 2.438201301241D+02 Exact polarizability: 45.177 -0.723 39.842 0.000 0.000 16.377 Approx polarizability: 74.977 -3.068 72.699 0.000 -0.002 24.283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000201910 0.000030637 -0.000121200 2 6 0.000225775 -0.000004106 0.000050332 3 6 -0.000074265 -0.000017594 0.000090328 4 6 -0.000189077 0.000039753 -0.000143531 5 7 0.000220708 -0.000046893 0.000056324 6 1 -0.000012356 -0.000000941 -0.000015584 7 1 0.000026364 -0.000002936 0.000034930 8 1 0.000004762 0.000002081 0.000048399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225775 RMS 0.000100127 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000202( 1) 0.000031( 9) -0.000121( 17) 2 C 0.000226( 2) -0.000004( 10) 0.000050( 18) 3 C -0.000074( 3) -0.000018( 11) 0.000090( 19) 4 C -0.000189( 4) 0.000040( 12) -0.000144( 20) 5 N 0.000221( 5) -0.000047( 13) 0.000056( 21) 6 H -0.000012( 6) -0.000001( 14) -0.000016( 22) 7 H 0.000026( 7) -0.000003( 15) 0.000035( 23) 8 H 0.000005( 8) 0.000002( 16) 0.000048( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000225775 RMS 0.000100127 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.7527889671 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 161.7527889671 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) = -246.034052247 A.U. after 10 cycles Convg = 0.3732D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.24017 -14.38295 -10.26221 -10.22828 -10.20538 Alpha occ. eigenvalues -- -1.14378 -0.86914 -0.79675 -0.62665 -0.59794 Alpha occ. eigenvalues -- -0.54617 -0.46794 -0.45885 -0.42236 -0.39149 Alpha occ. eigenvalues -- -0.30806 -0.30286 -0.26879 Alpha virt. eigenvalues -- -0.01527 0.05740 0.09952 0.10775 0.14653 Alpha virt. eigenvalues -- 0.16451 0.19090 0.26672 0.38188 0.38718 Alpha virt. eigenvalues -- 0.51886 0.52161 0.54202 0.56949 0.57501 Alpha virt. eigenvalues -- 0.62904 0.63072 0.68876 0.71416 0.77886 Alpha virt. eigenvalues -- 0.78090 0.81262 0.82318 0.87557 0.91338 Alpha virt. eigenvalues -- 0.96731 1.00336 1.03975 1.07454 1.11786 Alpha virt. eigenvalues -- 1.32913 1.34649 1.37188 1.38028 1.46022 Alpha virt. eigenvalues -- 1.54113 1.55032 1.57322 1.65231 1.81819 Alpha virt. eigenvalues -- 1.91919 1.93322 2.07540 2.09230 2.16597 Alpha virt. eigenvalues -- 2.22975 2.25892 2.27455 2.33148 2.40747 Alpha virt. eigenvalues -- 2.57759 2.59061 2.66479 2.67729 2.72806 Alpha virt. eigenvalues -- 2.90411 2.98021 3.05313 3.73301 3.96476 Alpha virt. eigenvalues -- 4.10486 4.20438 4.37900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.036176 0.269235 -0.047169 -0.079766 0.166432 -0.035148 2 C 0.269235 4.827985 0.578111 -0.056925 -0.097821 0.365126 3 C -0.047169 0.578111 4.979807 0.471249 -0.024486 -0.040126 4 C -0.079766 -0.056925 0.471249 4.820543 0.440761 0.003833 5 N 0.166432 -0.097821 -0.024486 0.440761 6.703698 0.004216 6 H -0.035148 0.365126 -0.040126 0.003833 0.004216 0.534664 7 H 0.003667 -0.037053 0.358130 -0.029016 0.004557 0.000190 8 H 0.004878 0.004878 -0.042533 0.372371 -0.043793 -0.000099 7 8 1 O 0.003667 0.004878 2 C -0.037053 0.004878 3 C 0.358130 -0.042533 4 C -0.029016 0.372371 5 N 0.004557 -0.043793 6 H 0.000190 -0.000099 7 H 0.544484 -0.000651 8 H -0.000651 0.526551 Mulliken atomic charges: 1 1 O -0.318304 2 C 0.146465 3 C -0.232983 4 C 0.056951 5 N -0.153565 6 H 0.167344 7 H 0.155694 8 H 0.178399 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.318304 2 C 0.313809 3 C -0.077289 4 C 0.235350 5 N -0.153565 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.362739 2 C 0.226807 3 C -0.168522 4 C 0.176262 5 N -0.113135 6 H 0.078542 7 H 0.085423 8 H 0.077362 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.362739 2 C 0.305348 3 C -0.083099 4 C 0.253624 5 N -0.113135 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 274.3194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7853 Y= 2.8020 Z= -0.0001 Tot= 2.9099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9152 YY= -28.9438 ZZ= -29.4887 XY= -1.7058 XZ= 0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5340 YY= -1.4945 ZZ= -2.0395 XY= -1.7058 XZ= 0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9474 YYY= 4.4084 ZZZ= -0.0002 XYY= 1.6957 XXY= 3.2459 XXZ= -0.0005 XZZ= 0.5294 YZZ= -2.7644 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.3439 YYYY= -146.7247 ZZZZ= -27.3920 XXXY= -8.6276 XXXZ= 0.0008 YYYX= -3.2125 YYYZ= 0.0015 ZZZX= -0.0001 ZZZY= 0.0003 XXYY= -56.3210 XXZZ= -34.2439 YYZZ= -32.3238 XXYZ= 0.0002 YYXZ= 0.0007 ZZXY= -1.3229 N-N= 1.617527889671D+02 E-N=-8.972790023819D+02 KE= 2.438220758724D+02 Exact polarizability: 45.187 -0.714 39.849 0.000 0.000 16.381 Approx polarizability: 74.957 -3.096 72.760 0.000 -0.002 24.291 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000917401 -0.000561448 0.000030531 2 6 -0.000570703 0.000505989 -0.000004108 3 6 0.000733186 -0.000089259 -0.000017611 4 6 -0.000676497 -0.000545035 0.000039812 5 7 -0.000233486 0.000606266 -0.000046838 6 1 0.000010701 -0.000013763 -0.000000923 7 1 -0.000205119 0.000087174 -0.000002895 8 1 0.000024516 0.000010075 0.000002034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917401 RMS 0.000382787 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.7527889671 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 161.7527889671 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) = -246.035542667 A.U. after 10 cycles Convg = 0.3158D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23995 -14.38427 -10.26011 -10.23116 -10.20436 Alpha occ. eigenvalues -- -1.14353 -0.87031 -0.79591 -0.62670 -0.59828 Alpha occ. eigenvalues -- -0.54491 -0.46763 -0.45864 -0.42283 -0.39084 Alpha occ. eigenvalues -- -0.31040 -0.30413 -0.26809 Alpha virt. eigenvalues -- -0.01514 0.05678 0.09738 0.11307 0.14659 Alpha virt. eigenvalues -- 0.16367 0.19189 0.26471 0.38274 0.38672 Alpha virt. eigenvalues -- 0.52074 0.52317 0.54430 0.56835 0.57394 Alpha virt. eigenvalues -- 0.62568 0.63100 0.68932 0.71104 0.77796 Alpha virt. eigenvalues -- 0.77940 0.81007 0.82486 0.87481 0.91289 Alpha virt. eigenvalues -- 0.96848 1.00399 1.04023 1.07585 1.11774 Alpha virt. eigenvalues -- 1.32934 1.34686 1.37225 1.37961 1.45865 Alpha virt. eigenvalues -- 1.54077 1.55076 1.57314 1.65311 1.81770 Alpha virt. eigenvalues -- 1.91956 1.93347 2.07480 2.09250 2.16573 Alpha virt. eigenvalues -- 2.22943 2.25844 2.27477 2.33173 2.40674 Alpha virt. eigenvalues -- 2.57734 2.59047 2.66275 2.67776 2.72861 Alpha virt. eigenvalues -- 2.90357 2.98031 3.05320 3.73181 3.96405 Alpha virt. eigenvalues -- 4.10578 4.20461 4.37918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.022620 0.271687 -0.045641 -0.082117 0.171941 -0.033859 2 C 0.271687 4.816483 0.578637 -0.055263 -0.099076 0.367275 3 C -0.045641 0.578637 4.975664 0.474393 -0.025853 -0.038512 4 C -0.082117 -0.055263 0.474393 4.825114 0.440564 0.003615 5 N 0.171941 -0.099076 -0.025853 0.440564 6.711674 0.004155 6 H -0.033859 0.367275 -0.038512 0.003615 0.004155 0.509329 7 H 0.003605 -0.035131 0.358651 -0.030696 0.004631 0.000152 8 H 0.005017 0.004989 -0.043231 0.369860 -0.045508 -0.000101 7 8 1 O 0.003605 0.005017 2 C -0.035131 0.004989 3 C 0.358651 -0.043231 4 C -0.030696 0.369860 5 N 0.004631 -0.045508 6 H 0.000152 -0.000101 7 H 0.541426 -0.000670 8 H -0.000670 0.550660 Mulliken atomic charges: 1 1 O -0.313254 2 C 0.150399 3 C -0.234108 4 C 0.054530 5 N -0.162528 6 H 0.187945 7 H 0.158032 8 H 0.158984 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.313254 2 C 0.338344 3 C -0.076076 4 C 0.213514 5 N -0.162528 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.352195 2 C 0.232907 3 C -0.177340 4 C 0.183195 5 N -0.130953 6 H 0.095515 7 H 0.087561 8 H 0.061309 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.352195 2 C 0.328421 3 C -0.089779 4 C 0.244505 5 N -0.130953 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 274.3234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2193 Y= 2.7950 Z= -0.0001 Tot= 3.0494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8908 YY= -28.9731 ZZ= -29.4891 XY= -1.6103 XZ= 0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5602 YY= -1.5221 ZZ= -2.0381 XY= -1.6103 XZ= 0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9954 YYY= 4.4396 ZZZ= -0.0002 XYY= 2.1279 XXY= 3.1883 XXZ= -0.0004 XZZ= 0.7490 YZZ= -2.7699 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.9996 YYYY= -146.6694 ZZZZ= -27.3914 XXXY= -7.9425 XXXZ= 0.0008 YYYX= -2.9979 YYYZ= 0.0015 ZZZX= -0.0001 ZZZY= 0.0003 XXYY= -56.5061 XXZZ= -34.2204 YYZZ= -32.3516 XXYZ= 0.0002 YYXZ= 0.0007 ZZXY= -1.2697 N-N= 1.617527889671D+02 E-N=-8.972737250489D+02 KE= 2.438181884989D+02 Exact polarizability: 45.173 -0.731 39.836 0.000 0.000 16.374 Approx polarizability: 75.012 -3.032 72.643 0.000 -0.002 24.276 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000638513 0.000168558 0.000030742 2 6 0.000208782 -0.000236133 -0.000004110 3 6 -0.000540089 0.000202480 -0.000017566 4 6 0.000912938 0.000135482 0.000039685 5 7 -0.000142395 -0.000337083 -0.000046945 6 1 0.000035990 -0.000023552 -0.000000960 7 1 0.000187704 0.000000652 -0.000002978 8 1 -0.000024418 0.000089596 0.000002131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912938 RMS 0.000281709 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.7527889671 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 161.7527889671 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) = -246.032707376 A.U. after 10 cycles Convg = 0.3841D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.24022 -14.38388 -10.26227 -10.23060 -10.20690 Alpha occ. eigenvalues -- -1.14377 -0.87010 -0.79758 -0.62750 -0.59948 Alpha occ. eigenvalues -- -0.54682 -0.46783 -0.46093 -0.42395 -0.39119 Alpha occ. eigenvalues -- -0.30865 -0.30411 -0.26945 Alpha virt. eigenvalues -- -0.01574 0.05553 0.09732 0.10810 0.14199 Alpha virt. eigenvalues -- 0.16224 0.18991 0.26353 0.38141 0.38560 Alpha virt. eigenvalues -- 0.51824 0.52095 0.54190 0.56652 0.57318 Alpha virt. eigenvalues -- 0.62730 0.62853 0.68848 0.71453 0.77767 Alpha virt. eigenvalues -- 0.78032 0.81251 0.82024 0.87311 0.91080 Alpha virt. eigenvalues -- 0.96885 1.00496 1.03777 1.07535 1.11569 Alpha virt. eigenvalues -- 1.32836 1.34738 1.37112 1.37958 1.45895 Alpha virt. eigenvalues -- 1.54042 1.55009 1.57280 1.65289 1.81717 Alpha virt. eigenvalues -- 1.91804 1.93237 2.07410 2.09205 2.16489 Alpha virt. eigenvalues -- 2.22854 2.25771 2.27361 2.33085 2.40719 Alpha virt. eigenvalues -- 2.57694 2.58937 2.66404 2.67751 2.72712 Alpha virt. eigenvalues -- 2.90388 2.97895 3.05308 3.73283 3.96456 Alpha virt. eigenvalues -- 4.10414 4.20368 4.37729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.021194 0.271294 -0.046662 -0.079571 0.169780 -0.034142 2 C 0.271294 4.820730 0.576638 -0.057136 -0.097283 0.366748 3 C -0.046662 0.576638 4.989083 0.469288 -0.024684 -0.040545 4 C -0.079571 -0.057136 0.469288 4.827976 0.438741 0.003781 5 N 0.169780 -0.097283 -0.024684 0.438741 6.699267 0.004160 6 H -0.034142 0.366748 -0.040545 0.003781 0.004160 0.522516 7 H 0.003705 -0.036710 0.356797 -0.030477 0.004643 0.000195 8 H 0.004990 0.004968 -0.044343 0.371216 -0.044419 -0.000098 7 8 1 O 0.003705 0.004990 2 C -0.036710 0.004968 3 C 0.356797 -0.044343 4 C -0.030477 0.371216 5 N 0.004643 -0.044419 6 H 0.000195 -0.000098 7 H 0.555862 -0.000637 8 H -0.000637 0.542896 Mulliken atomic charges: 1 1 O -0.310588 2 C 0.150750 3 C -0.235572 4 C 0.056182 5 N -0.150205 6 H 0.177385 7 H 0.146621 8 H 0.165427 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.310588 2 C 0.328135 3 C -0.088951 4 C 0.221610 5 N -0.150205 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.351152 2 C 0.230329 3 C -0.174096 4 C 0.176716 5 N -0.114265 6 H 0.086894 7 H 0.078811 8 H 0.066762 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.351152 2 C 0.317223 3 C -0.095285 4 C 0.243478 5 N -0.114265 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 274.4204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0058 Y= 2.6069 Z= -0.0001 Tot= 2.7942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9101 YY= -29.0756 ZZ= -29.4979 XY= -1.6419 XZ= 0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5844 YY= -1.5810 ZZ= -2.0034 XY= -1.6419 XZ= 0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0415 YYY= 3.6497 ZZZ= -0.0002 XYY= 1.8615 XXY= 3.0027 XXZ= -0.0004 XZZ= 0.6425 YZZ= -2.8638 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.3341 YYYY= -147.8376 ZZZZ= -27.4158 XXXY= -8.1781 XXXZ= 0.0008 YYYX= -3.1510 YYYZ= 0.0015 ZZZX= -0.0002 ZZZY= 0.0003 XXYY= -56.4891 XXZZ= -34.2349 YYZZ= -32.4029 XXYZ= 0.0002 YYXZ= 0.0007 ZZXY= -1.2831 N-N= 1.617527889671D+02 E-N=-8.972425724843D+02 KE= 2.438183976128D+02 Exact polarizability: 45.186 -0.716 39.966 0.000 0.000 16.384 Approx polarizability: 74.931 -3.026 72.971 0.000 -0.002 24.297 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000265489 0.000827888 0.000030768 2 6 -0.000033956 -0.000733664 -0.000004143 3 6 -0.000058668 0.000044727 -0.000017530 4 6 0.000003579 -0.000379659 0.000039658 5 7 0.000328406 0.000488369 -0.000046981 6 1 0.000017658 -0.000189339 -0.000000946 7 1 0.000052812 0.000063807 -0.000002955 8 1 -0.000044343 -0.000122130 0.000002129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827888 RMS 0.000278105 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.7527889671 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 161.7527889671 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) = -246.036868487 A.U. after 10 cycles Convg = 0.3804D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.23990 -14.38334 -10.26004 -10.22884 -10.20283 Alpha occ. eigenvalues -- -1.14354 -0.86933 -0.79506 -0.62582 -0.59670 Alpha occ. eigenvalues -- -0.54431 -0.46773 -0.45649 -0.42130 -0.39114 Alpha occ. eigenvalues -- -0.30981 -0.30288 -0.26742 Alpha virt. eigenvalues -- -0.01464 0.05863 0.10000 0.11273 0.15210 Alpha virt. eigenvalues -- 0.16478 0.19273 0.26786 0.38329 0.38823 Alpha virt. eigenvalues -- 0.52130 0.52395 0.54447 0.57138 0.57570 Alpha virt. eigenvalues -- 0.62736 0.63315 0.68960 0.71071 0.77855 Alpha virt. eigenvalues -- 0.78086 0.81024 0.82767 0.87729 0.91527 Alpha virt. eigenvalues -- 0.96693 1.00237 1.04215 1.07508 1.11991 Alpha virt. eigenvalues -- 1.33011 1.34597 1.37303 1.38032 1.45993 Alpha virt. eigenvalues -- 1.54148 1.55098 1.57357 1.65253 1.81872 Alpha virt. eigenvalues -- 1.92072 1.93433 2.07612 2.09274 2.16681 Alpha virt. eigenvalues -- 2.23064 2.25964 2.27571 2.33239 2.40701 Alpha virt. eigenvalues -- 2.57799 2.59171 2.66349 2.67755 2.72955 Alpha virt. eigenvalues -- 2.90382 2.98156 3.05326 3.73199 3.96424 Alpha virt. eigenvalues -- 4.10653 4.20530 4.38089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.037599 0.269579 -0.046106 -0.082351 0.168647 -0.034858 2 C 0.269579 4.823729 0.580088 -0.055059 -0.099624 0.365877 3 C -0.046106 0.580088 4.966478 0.476352 -0.025640 -0.038070 4 C -0.082351 -0.055059 0.476352 4.817735 0.442500 0.003663 5 N 0.168647 -0.099624 -0.025640 0.442500 6.716097 0.004212 6 H -0.034858 0.365877 -0.038070 0.003663 0.004212 0.521070 7 H 0.003569 -0.035492 0.359772 -0.029257 0.004547 0.000147 8 H 0.004902 0.004901 -0.041440 0.371195 -0.044857 -0.000102 7 8 1 O 0.003569 0.004902 2 C -0.035492 0.004901 3 C 0.359772 -0.041440 4 C -0.029257 0.371195 5 N 0.004547 -0.044857 6 H 0.000147 -0.000102 7 H 0.530458 -0.000683 8 H -0.000683 0.534012 Mulliken atomic charges: 1 1 O -0.320980 2 C 0.146003 3 C -0.231433 4 C 0.055222 5 N -0.165883 6 H 0.178061 7 H 0.166939 8 H 0.172071 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.320980 2 C 0.324064 3 C -0.064494 4 C 0.227293 5 N -0.165883 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.363854 2 C 0.229382 3 C -0.171810 4 C 0.182772 5 N -0.129807 6 H 0.087278 7 H 0.094050 8 H 0.071989 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.363854 2 C 0.316660 3 C -0.077760 4 C 0.254761 5 N -0.129807 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 274.2216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9989 Y= 2.9896 Z= -0.0001 Tot= 3.1520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8925 YY= -28.8437 ZZ= -29.4799 XY= -1.6748 XZ= 0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5129 YY= -1.4383 ZZ= -2.0746 XY= -1.6748 XZ= 0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9032 YYY= 5.1917 ZZZ= -0.0002 XYY= 1.9610 XXY= 3.4330 XXZ= -0.0005 XZZ= 0.6358 YZZ= -2.6709 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.9730 YYYY= -145.5812 ZZZZ= -27.3675 XXXY= -8.3946 XXXZ= 0.0008 YYYX= -3.0629 YYYZ= 0.0015 ZZZX= -0.0001 ZZZY= 0.0003 XXYY= -56.3364 XXZZ= -34.2276 YYZZ= -32.2738 XXYZ= 0.0002 YYXZ= 0.0008 ZZXY= -1.3099 N-N= 1.617527889671D+02 E-N=-8.973102386039D+02 KE= 2.438218351953D+02 Exact polarizability: 45.169 -0.729 39.721 0.000 0.000 16.371 Approx polarizability: 75.027 -3.110 72.431 0.000 -0.002 24.270 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000537682 -0.001239215 0.000030504 2 6 -0.000327211 0.001014101 -0.000004075 3 6 0.000267809 0.000058755 -0.000017648 4 6 0.000213723 -0.000031399 0.000039845 5 7 -0.000690326 -0.000226740 -0.000046807 6 1 -0.000005943 0.000150707 -0.000000938 7 1 -0.000068343 0.000054272 -0.000002917 8 1 0.000072608 0.000219519 0.000002034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239215 RMS 0.000392582 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.7527889671 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 161.7527889671 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) = -246.034746113 A.U. after 8 cycles Convg = 0.7274D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.24005 -14.38361 -10.26115 -10.22972 -10.20486 Alpha occ. eigenvalues -- -1.14365 -0.86971 -0.79632 -0.62665 -0.59808 Alpha occ. eigenvalues -- -0.54554 -0.46777 -0.45872 -0.42262 -0.39118 Alpha occ. eigenvalues -- -0.30923 -0.30348 -0.26844 Alpha virt. eigenvalues -- -0.01519 0.05708 0.09883 0.11042 0.14694 Alpha virt. eigenvalues -- 0.16350 0.19132 0.26571 0.38237 0.38690 Alpha virt. eigenvalues -- 0.51979 0.52238 0.54326 0.56882 0.57455 Alpha virt. eigenvalues -- 0.62734 0.63085 0.68904 0.71261 0.77928 Alpha virt. eigenvalues -- 0.77944 0.81137 0.82397 0.87517 0.91305 Alpha virt. eigenvalues -- 0.96789 1.00369 1.03998 1.07520 1.11779 Alpha virt. eigenvalues -- 1.32924 1.34667 1.37208 1.37995 1.45944 Alpha virt. eigenvalues -- 1.54095 1.55054 1.57318 1.65271 1.81796 Alpha virt. eigenvalues -- 1.91938 1.93335 2.07512 2.09240 2.16585 Alpha virt. eigenvalues -- 2.22960 2.25868 2.27467 2.33162 2.40711 Alpha virt. eigenvalues -- 2.57747 2.59055 2.66378 2.67753 2.72834 Alpha virt. eigenvalues -- 2.90385 2.98026 3.05317 3.73242 3.96441 Alpha virt. eigenvalues -- 4.10533 4.20450 4.37909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.029385 0.270447 -0.046387 -0.080966 0.169229 -0.034501 2 C 0.270447 4.822185 0.578390 -0.056096 -0.098456 0.366313 3 C -0.046387 0.578390 4.977689 0.472843 -0.025172 -0.039308 4 C -0.080966 -0.056096 0.472843 4.822780 0.440669 0.003722 5 N 0.169229 -0.098456 -0.025172 0.440669 6.707633 0.004186 6 H -0.034501 0.366313 -0.039308 0.003722 0.004186 0.521796 7 H 0.003636 -0.036093 0.358392 -0.029860 0.004594 0.000171 8 H 0.004946 0.004934 -0.042881 0.371214 -0.044640 -0.000100 7 8 1 O 0.003636 0.004946 2 C -0.036093 0.004934 3 C 0.358392 -0.042881 4 C -0.029860 0.371214 5 N 0.004594 -0.044640 6 H 0.000171 -0.000100 7 H 0.542965 -0.000661 8 H -0.000661 0.538432 Mulliken atomic charges: 1 1 O -0.315789 2 C 0.148376 3 C -0.233567 4 C 0.055694 5 N -0.158044 6 H 0.177720 7 H 0.156855 8 H 0.168755 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.315789 2 C 0.326096 3 C -0.076712 4 C 0.224449 5 N -0.158044 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.357510 2 C 0.229850 3 C -0.172992 4 C 0.179718 5 N -0.122016 6 H 0.087084 7 H 0.086487 8 H 0.069379 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.357510 2 C 0.316935 3 C -0.086505 4 C 0.249097 5 N -0.122016 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 274.3202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0023 Y= 2.7985 Z= -0.0788 Tot= 2.9736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9012 YY= -28.9585 ZZ= -29.4890 XY= -1.6583 XZ= 0.0044 YZ= -0.0119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5483 YY= -1.5090 ZZ= -2.0394 XY= -1.6583 XZ= 0.0044 YZ= -0.0119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9722 YYY= 4.4239 ZZZ= -0.0918 XYY= 1.9115 XXY= 3.2181 XXZ= -0.0983 XZZ= 0.6392 YZZ= -2.7672 YYZ= -0.0856 XYZ= -0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.1529 YYYY= -146.6978 ZZZZ= -27.3918 XXXY= -8.2864 XXXZ= 0.0095 YYYX= -3.1058 YYYZ= -0.0359 ZZZX= 0.0032 ZZZY= -0.0207 XXYY= -56.4117 XXZZ= -34.2312 YYZZ= -32.3378 XXYZ= -0.0082 YYXZ= 0.0087 ZZXY= -1.2965 N-N= 1.617527889671D+02 E-N=-8.972765034366D+02 KE= 2.438201121558D+02 Exact polarizability: 45.177 -0.723 39.842 0.004 0.006 16.377 Approx polarizability: 74.977 -3.068 72.699 0.011 0.029 24.283 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000132162 -0.000194724 0.000245924 2 6 -0.000183370 0.000139567 -0.000043596 3 6 0.000104929 0.000051067 0.000333348 4 6 0.000111154 -0.000209677 -0.000010338 5 7 -0.000176489 0.000143166 0.000332897 6 1 0.000005566 -0.000019191 -0.000311900 7 1 -0.000009149 0.000043555 -0.000301514 8 1 0.000015197 0.000046237 -0.000244822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333348 RMS 0.000178813 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. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.7527889671 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 The nuclear repulsion energy is now 161.7527889671 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) = -246.034745955 A.U. after 8 cycles Convg = 0.7195D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 81 NOA= 18 NOB= 18 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 33.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.24005 -14.38361 -10.26115 -10.22972 -10.20486 Alpha occ. eigenvalues -- -1.14365 -0.86971 -0.79632 -0.62665 -0.59808 Alpha occ. eigenvalues -- -0.54554 -0.46777 -0.45872 -0.42262 -0.39118 Alpha occ. eigenvalues -- -0.30923 -0.30348 -0.26844 Alpha virt. eigenvalues -- -0.01519 0.05707 0.09883 0.11042 0.14694 Alpha virt. eigenvalues -- 0.16350 0.19132 0.26571 0.38237 0.38690 Alpha virt. eigenvalues -- 0.51979 0.52238 0.54326 0.56882 0.57455 Alpha virt. eigenvalues -- 0.62734 0.63085 0.68904 0.71261 0.77928 Alpha virt. eigenvalues -- 0.77945 0.81137 0.82397 0.87517 0.91305 Alpha virt. eigenvalues -- 0.96789 1.00369 1.03998 1.07520 1.11779 Alpha virt. eigenvalues -- 1.32924 1.34667 1.37208 1.37995 1.45944 Alpha virt. eigenvalues -- 1.54095 1.55054 1.57318 1.65271 1.81796 Alpha virt. eigenvalues -- 1.91938 1.93335 2.07512 2.09240 2.16586 Alpha virt. eigenvalues -- 2.22959 2.25868 2.27467 2.33162 2.40711 Alpha virt. eigenvalues -- 2.57747 2.59055 2.66378 2.67753 2.72834 Alpha virt. eigenvalues -- 2.90385 2.98026 3.05317 3.73242 3.96441 Alpha virt. eigenvalues -- 4.10533 4.20450 4.37909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.029387 0.270447 -0.046387 -0.080966 0.169229 -0.034501 2 C 0.270447 4.822186 0.578389 -0.056095 -0.098456 0.366313 3 C -0.046387 0.578389 4.977687 0.472842 -0.025171 -0.039307 4 C -0.080966 -0.056095 0.472842 4.822790 0.440667 0.003722 5 N 0.169229 -0.098456 -0.025171 0.440667 6.707631 0.004186 6 H -0.034501 0.366313 -0.039307 0.003722 0.004186 0.521795 7 H 0.003636 -0.036092 0.358393 -0.029860 0.004594 0.000171 8 H 0.004946 0.004934 -0.042880 0.371213 -0.044639 -0.000100 7 8 1 O 0.003636 0.004946 2 C -0.036092 0.004934 3 C 0.358393 -0.042880 4 C -0.029860 0.371213 5 N 0.004594 -0.044639 6 H 0.000171 -0.000100 7 H 0.542964 -0.000661 8 H -0.000661 0.538431 Mulliken atomic charges: 1 1 O -0.315791 2 C 0.148376 3 C -0.233565 4 C 0.055688 5 N -0.158040 6 H 0.177720 7 H 0.156856 8 H 0.168755 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.315791 2 C 0.326096 3 C -0.076709 4 C 0.224443 5 N -0.158040 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.357512 2 C 0.229849 3 C -0.172990 4 C 0.179713 5 N -0.122012 6 H 0.087085 7 H 0.086487 8 H 0.069379 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.357512 2 C 0.316934 3 C -0.086502 4 C 0.249092 5 N -0.122012 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 274.3202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0023 Y= 2.7985 Z= 0.0786 Tot= 2.9736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9013 YY= -28.9585 ZZ= -29.4890 XY= -1.6582 XZ= -0.0035 YZ= 0.0123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5483 YY= -1.5089 ZZ= -2.0394 XY= -1.6582 XZ= -0.0035 YZ= 0.0123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9722 YYY= 4.4239 ZZZ= 0.0914 XYY= 1.9115 XXY= 3.2181 XXZ= 0.0974 XZZ= 0.6392 YZZ= -2.7672 YYZ= 0.0859 XYZ= 0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.1530 YYYY= -146.6977 ZZZZ= -27.3918 XXXY= -8.2864 XXXZ= -0.0079 YYYX= -3.1057 YYYZ= 0.0389 ZZZX= -0.0035 ZZZY= 0.0213 XXYY= -56.4117 XXZZ= -34.2313 YYZZ= -32.3378 XXYZ= 0.0086 YYXZ= -0.0072 ZZXY= -1.2964 N-N= 1.617527889671D+02 E-N=-8.972765048478D+02 KE= 2.438201127204D+02 Exact polarizability: 45.177 -0.723 39.842 -0.003 -0.007 16.377 Approx polarizability: 74.977 -3.068 72.699 -0.012 -0.033 24.284 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000132036 -0.000194683 -0.000184651 2 6 -0.000183276 0.000139710 0.000035377 3 6 0.000104985 0.000051130 -0.000368524 4 6 0.000111282 -0.000209642 0.000089833 5 7 -0.000176581 0.000142926 -0.000426679 6 1 0.000005570 -0.000019219 0.000310017 7 1 -0.000009181 0.000043525 0.000295642 8 1 0.000015164 0.000046254 0.000248986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426679 RMS 0.000187257 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= 1.4947287134D-04 Isotropic polarizability= 33.80 Bohr**3. 1 2 3 1 0.451777D+02 2 -0.722486D+00 0.398425D+02 3 0.308218D-03 -0.279029D-03 0.163773D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.8179239530D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 4.2763400824D-04 Max difference in off-diagonal hyperpolarizabilities= 6.4710896463D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.377573D+01 K= 2 block: 1 2 1 0.446019D+01 2 0.336638D+01 0.647216D+02 K= 3 block: 1 2 3 1 -0.256304D-02 2 0.981587D-03 0.322716D-02 3 0.173254D+01 0.333030D+01 -0.285117D-02 Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0009 0.0011 5.3030 6.1100 10.6708 Low frequencies --- 606.3554 645.8080 784.3329 Diagonal vibrational polarizability: 0.9562065 1.6101843 3.2865339 Diagonal vibrational hyperpolarizability: -0.6916710 13.2793138 -0.0016243 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 -- 606.3553 645.8078 784.3329 Red. masses -- 3.3318 5.5863 1.2211 Frc consts -- 0.7217 1.3727 0.4426 IR Inten -- 12.9421 2.7358 46.1645 Raman Activ -- 1.2617 0.3828 1.5307 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.21 0.00 0.00 0.22 0.00 0.00 -0.05 2 6 0.00 0.00 -0.26 0.00 0.00 -0.01 0.00 0.00 0.11 3 6 0.00 0.00 0.25 0.00 0.00 -0.20 0.00 0.00 0.07 4 6 0.00 0.00 -0.08 0.00 0.00 0.36 0.00 0.00 0.02 5 7 0.00 0.00 -0.09 0.00 0.00 -0.40 0.00 0.00 -0.01 6 1 0.00 0.00 -0.79 0.00 0.00 0.00 0.00 0.00 -0.49 7 1 0.00 0.00 0.19 0.00 0.00 -0.41 0.00 0.00 -0.84 8 1 0.00 0.00 -0.38 0.00 0.00 0.68 0.00 0.00 -0.17 4 5 6 A A A Frequencies -- 864.2141 887.2306 905.3469 Red. masses -- 1.3115 5.8365 1.3116 Frc consts -- 0.5771 2.7069 0.6334 IR Inten -- 0.0000 25.7078 4.3626 Raman Activ -- 0.3099 5.7339 2.6391 Depolar (P) -- 0.7500 0.1742 0.7500 Depolar (U) -- 0.8571 0.2967 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.40 -0.11 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.13 0.04 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.00 -0.09 -0.03 -0.09 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 -0.04 -0.11 0.10 0.00 0.00 0.00 0.15 5 7 0.00 0.00 0.00 -0.38 0.05 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.80 0.05 0.67 0.00 0.00 0.00 -0.09 7 1 0.00 0.00 0.52 0.06 -0.10 0.00 0.00 0.00 0.26 8 1 0.00 0.00 0.25 0.00 0.43 0.00 0.00 0.00 -0.95 7 8 9 A A A Frequencies -- 919.5409 933.2159 1054.0309 Red. masses -- 4.9751 6.3967 1.5007 Frc consts -- 2.4785 3.2822 0.9823 IR Inten -- 1.1142 10.2126 5.2067 Raman Activ -- 1.5366 4.0328 4.2578 Depolar (P) -- 0.5849 0.5850 0.6550 Depolar (U) -- 0.7381 0.7382 0.7916 Atom AN X Y Z X Y Z X Y Z 1 8 -0.11 0.27 0.00 -0.01 -0.05 0.00 0.01 0.09 0.00 2 6 0.33 0.10 0.00 -0.18 0.10 0.00 -0.02 0.01 0.00 3 6 0.08 -0.19 0.00 0.12 0.37 0.00 0.10 0.05 0.00 4 6 -0.02 -0.13 0.00 0.36 -0.14 0.00 -0.10 -0.05 0.00 5 7 -0.21 -0.12 0.00 -0.25 -0.26 0.00 -0.05 -0.07 0.00 6 1 0.34 -0.29 0.00 -0.17 -0.11 0.00 -0.02 -0.02 0.00 7 1 -0.56 -0.11 0.00 -0.26 0.42 0.00 0.90 -0.04 0.00 8 1 0.16 0.36 0.00 0.47 0.16 0.00 -0.20 -0.33 0.00 10 11 12 A A A Frequencies -- 1134.5215 1164.6714 1259.2452 Red. masses -- 2.7767 1.5733 1.7511 Frc consts -- 2.1057 1.2573 1.6360 IR Inten -- 8.0027 19.0552 6.3264 Raman Activ -- 9.0315 4.2430 11.1801 Depolar (P) -- 0.1667 0.5991 0.2526 Depolar (U) -- 0.2858 0.7493 0.4033 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 0.19 0.00 -0.12 -0.07 0.00 -0.01 0.08 0.00 2 6 -0.20 -0.12 0.00 0.03 0.13 0.00 -0.05 -0.08 0.00 3 6 -0.08 -0.15 0.00 0.03 -0.07 0.00 0.03 -0.08 0.00 4 6 0.13 0.04 0.00 0.04 -0.03 0.00 0.15 -0.04 0.00 5 7 0.05 -0.06 0.00 0.02 -0.02 0.00 -0.07 0.11 0.00 6 1 -0.22 0.08 0.00 0.01 0.90 0.00 -0.06 0.41 0.00 7 1 0.34 -0.23 0.00 0.29 -0.10 0.00 -0.23 -0.06 0.00 8 1 0.38 0.70 0.00 0.13 0.21 0.00 -0.12 -0.83 0.00 13 14 15 A A A Frequencies -- 1415.3724 1477.5507 1616.7247 Red. masses -- 2.5139 5.7548 4.6846 Frc consts -- 2.9671 7.4022 7.2143 IR Inten -- 5.4598 31.5515 8.5992 Raman Activ -- 1.9766 29.2261 1.4153 Depolar (P) -- 0.1916 0.3487 0.0976 Depolar (U) -- 0.3216 0.5171 0.1778 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.06 0.00 -0.05 0.03 0.00 0.02 -0.04 0.00 2 6 -0.05 -0.18 0.00 0.24 -0.17 0.00 -0.17 0.28 0.00 3 6 0.21 0.08 0.00 -0.30 0.10 0.00 0.19 -0.23 0.00 4 6 -0.16 0.06 0.00 0.12 0.37 0.00 0.02 0.31 0.00 5 7 0.06 -0.11 0.00 -0.02 -0.28 0.00 0.00 -0.18 0.00 6 1 -0.07 0.64 0.00 0.28 0.38 0.00 -0.21 -0.44 0.00 7 1 -0.60 0.19 0.00 0.28 0.06 0.00 -0.32 -0.23 0.00 8 1 -0.14 0.19 0.00 -0.19 -0.50 0.00 -0.28 -0.46 0.00 16 17 18 A A A Frequencies -- 3262.1005 3284.3736 3306.0671 Red. masses -- 1.0946 1.0917 1.1086 Frc consts -- 6.8629 6.9387 7.1389 IR Inten -- 2.4047 0.1360 0.1644 Raman Activ -- 90.1543 53.6732 112.6426 Depolar (P) -- 0.3903 0.7040 0.1018 Depolar (U) -- 0.5614 0.8263 0.1848 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 6 0.00 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 3 6 0.00 0.02 0.00 0.01 0.05 0.00 0.00 0.08 0.00 4 6 0.08 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.00 0.00 0.83 0.01 0.00 -0.55 0.00 0.00 7 1 -0.02 -0.19 0.00 -0.07 -0.54 0.00 -0.09 -0.81 0.00 8 1 -0.92 0.33 0.00 0.13 -0.04 0.00 0.13 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 69.02146 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 184.20964 188.53951 372.74915 X 0.88607 -0.46354 0.00001 Y 0.46354 0.88607 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.47019 0.45939 0.23236 Rotational constants (GHZ): 9.79721 9.57222 4.84170 Zero-point vibrational energy 152647.7 (Joules/Mol) 36.48368 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 872.41 929.17 1128.48 1243.41 1276.53 (Kelvin) 1302.59 1323.01 1342.69 1516.51 1632.32 1675.70 1811.77 2036.40 2125.86 2326.10 4693.43 4725.48 4756.69 Zero-point correction= 0.058140 (Hartree/Particle) Thermal correction to Energy= 0.061718 Thermal correction to Enthalpy= 0.062662 Thermal correction to Gibbs Free Energy= 0.031937 Sum of electronic and zero-point Energies= -245.976576 Sum of electronic and thermal Energies= -245.972999 Sum of electronic and thermal Enthalpies= -245.972055 Sum of electronic and thermal Free Energies= -246.002780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.728 12.288 64.666 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.613 Rotational 0.889 2.981 24.074 Vibrational 36.951 6.326 1.979 Vibration 1 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.204255D-14 -14.689827 -33.824577 Total V=0 0.112944D+13 12.052862 27.752740 Vib (Bot) 0.222500D-26 -26.652671 -61.370042 Vib (Bot) 1 0.244647D+00 -0.611460 -1.407940 Vib (V=0) 0.123032D+01 0.090019 0.207275 Vib (V=0) 1 0.105664D+01 0.023929 0.055097 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225388D+08 7.352931 16.930750 Rotational 0.407298D+05 4.609912 10.614715 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000201910 0.000030637 -0.000121200 2 6 0.000225775 -0.000004106 0.000050332 3 6 -0.000074265 -0.000017594 0.000090328 4 6 -0.000189077 0.000039753 -0.000143531 5 7 0.000220708 -0.000046893 0.000056324 6 1 -0.000012356 -0.000000941 -0.000015584 7 1 0.000026364 -0.000002936 0.000034930 8 1 0.000004762 0.000002081 0.000048399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225775 RMS 0.000100127 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000202( 1) 0.000031( 9) -0.000121( 17) 2 C 0.000226( 2) -0.000004( 10) 0.000050( 18) 3 C -0.000074( 3) -0.000018( 11) 0.000090( 19) 4 C -0.000189( 4) 0.000040( 12) -0.000144( 20) 5 N 0.000221( 5) -0.000047( 13) 0.000056( 21) 6 H -0.000012( 6) -0.000001( 14) -0.000016( 22) 7 H 0.000026( 7) -0.000003( 15) 0.000035( 23) 8 H 0.000005( 8) 0.000002( 16) 0.000048( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000225775 RMS 0.000100127 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 --- 0.02501 0.04580 0.05013 0.05989 0.07078 Eigenvalues --- 0.12998 0.17633 0.22488 0.23316 0.27481 Eigenvalues --- 0.31385 0.49965 0.58654 0.79865 0.90815 Eigenvalues --- 1.10106 1.21681 1.40693 Angle between quadratic step and forces= 50.19 degrees. Linear search not attempted -- first point. TrRot= -0.000051 0.000000 -0.000067 -0.000004 0.000006 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.73075 -0.00020 0.00000 -0.00042 -0.00048 -1.73122 Y1 -0.00013 0.00003 0.00000 0.00013 0.00014 0.00002 Z1 -1.30482 -0.00012 0.00000 -0.00021 -0.00027 -1.30509 X2 -1.73616 0.00023 0.00000 0.00032 0.00027 -1.73589 Y2 -0.00005 0.00000 0.00000 0.00002 0.00003 -0.00002 Z2 1.23652 0.00005 0.00000 0.00002 -0.00004 1.23648 X3 0.66995 -0.00007 0.00000 -0.00002 -0.00006 0.66989 Y3 0.00004 -0.00002 0.00000 -0.00006 -0.00007 -0.00003 Z3 2.14014 0.00009 0.00000 0.00025 0.00018 2.14032 X4 2.15590 -0.00019 0.00000 -0.00039 -0.00044 2.15546 Y4 -0.00015 0.00004 0.00000 0.00016 0.00015 0.00000 Z4 -0.10249 -0.00014 0.00000 -0.00015 -0.00023 -0.10272 X5 0.77073 0.00022 0.00000 0.00032 0.00025 0.77099 Y5 0.00029 -0.00005 0.00000 -0.00025 -0.00026 0.00003 Z5 -2.16029 0.00006 0.00000 -0.00019 -0.00027 -2.16056 X6 -3.57682 -0.00001 0.00000 0.00024 0.00020 -3.57661 Y6 -0.00007 0.00000 0.00000 0.00001 0.00004 -0.00003 Z6 2.12140 -0.00002 0.00000 -0.00005 -0.00010 2.12130 X7 1.29565 0.00003 0.00000 0.00060 0.00058 1.29622 Y7 0.00011 0.00000 0.00000 -0.00015 -0.00016 -0.00005 Z7 4.08133 0.00003 0.00000 0.00014 0.00006 4.08139 X8 4.19392 0.00000 0.00000 -0.00027 -0.00033 4.19359 Y8 -0.00013 0.00000 0.00000 0.00016 0.00013 0.00000 Z8 -0.28719 0.00005 0.00000 0.00076 0.00067 -0.28652 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-2.181463D-07 Optimization completed. -- Stationary point found. 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...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 11 minutes 45.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 02:06:11 2010.