Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 14-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------- Acetyl chloride --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.50737 0. 0.86643 O -0.55928 -0.00001 2.06697 O 0.78723 -0.00004 0.36566 Cl 1.01057 -0.00001 -1.36683 C -1.67638 0.00007 -0.08079 H -1.6563 -0.88216 -0.72786 H -1.65624 0.88233 -0.7278 H -2.58828 0.00008 0.51683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507367 0.000000 0.866434 2 8 0 -0.559275 -0.000009 2.066965 3 8 0 0.787231 -0.000045 0.365662 4 17 0 1.010569 -0.000013 -1.366825 5 6 0 -1.676384 0.000067 -0.080792 6 1 0 -1.656297 -0.882160 -0.727861 7 1 0 -1.656238 0.882335 -0.727803 8 1 0 -2.588280 0.000079 0.516828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.201653 0.000000 3 O 1.388077 2.169680 0.000000 4 Cl 2.700292 3.775623 1.746823 0.000000 5 C 1.504605 2.420907 2.503741 2.978858 0.000000 6 H 2.154070 3.129329 2.818643 2.880734 1.094269 7 H 2.154068 3.129311 2.818652 2.880755 1.094269 8 H 2.110077 2.553387 3.378895 4.062002 1.090277 6 7 8 6 H 0.000000 7 H 1.764494 0.000000 8 H 1.787788 1.787787 0.000000 Stoichiometry C2H3ClO2 Framework group C1[X(C2H3ClO2)] 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 6 0 -0.996943 -0.119308 -0.000005 2 8 0 -1.984863 -0.803402 0.000006 3 8 0 0.184355 -0.848207 -0.000007 4 17 0 1.699715 0.020744 0.000002 5 6 0 -0.948626 1.384521 -0.000001 6 1 0 -0.420911 1.759487 -0.882238 7 1 0 -0.420939 1.759480 0.882256 8 1 0 -1.975832 1.749970 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1168876 2.6164536 2.0589923 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.883948631314 -0.225459225384 -0.000008815690 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.883948631314 -0.225459225384 -0.000008815690 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.883948631314 -0.225459225384 -0.000008815690 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.883948631314 -0.225459225384 -0.000008815690 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.750846702543 -1.518208834820 0.000011063856 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -3.750846702543 -1.518208834820 0.000011063856 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -3.750846702543 -1.518208834820 0.000011063856 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.750846702543 -1.518208834820 0.000011063856 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 0.348380730443 -1.602878188177 -0.000012860315 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 0.348380730443 -1.602878188177 -0.000012860315 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 0.348380730443 -1.602878188177 -0.000012860315 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 0.348380730443 -1.602878188177 -0.000012860315 0.8000000000D+00 0.1000000000D+01 Atom Cl4 Shell 13 S 6 bf 46 - 46 3.211995540396 0.039200474298 0.000004585853 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl4 Shell 14 SP 6 bf 47 - 50 3.211995540396 0.039200474298 0.000004585853 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl4 Shell 15 SP 3 bf 51 - 54 3.211995540396 0.039200474298 0.000004585853 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl4 Shell 16 SP 1 bf 55 - 58 3.211995540396 0.039200474298 0.000004585853 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl4 Shell 17 D 1 bf 59 - 64 3.211995540396 0.039200474298 0.000004585853 0.7500000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 -1.792642926174 2.616365843810 -0.000002637686 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 19 SP 3 bf 66 - 69 -1.792642926174 2.616365843810 -0.000002637686 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 20 SP 1 bf 70 - 73 -1.792642926174 2.616365843810 -0.000002637686 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 -1.792642926174 2.616365843810 -0.000002637686 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 80 - 80 -0.795406494527 3.324948751353 -1.667188989099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 23 S 1 bf 81 - 81 -0.795406494527 3.324948751353 -1.667188989099 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 S 3 bf 82 - 82 -0.795459940854 3.324935750443 1.667222231025 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 25 S 1 bf 83 - 83 -0.795459940854 3.324935750443 1.667222231025 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 84 - 84 -3.733780629626 3.306963908552 -0.000028109499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 85 - 85 -3.733780629626 3.306963908552 -0.000028109499 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, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 217.8548019510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -688.604063374 A.U. after 16 cycles Convg = 0.4984D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 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. 20 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.81D-15 Conv= 1.00D-12. Inverted reduced A of dimension 146 with in-core refinement. Isotropic polarizability for W= 0.000000 38.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.60547 -19.25317 -19.16878 -10.34723 -10.22129 Alpha occ. eigenvalues -- -9.51783 -7.28592 -7.27027 -7.27009 -1.12536 Alpha occ. eigenvalues -- -1.04408 -0.83044 -0.77420 -0.59244 -0.52657 Alpha occ. eigenvalues -- -0.49312 -0.48679 -0.43571 -0.42381 -0.40671 Alpha occ. eigenvalues -- -0.37889 -0.34141 -0.30359 -0.29951 Alpha virt. eigenvalues -- -0.10503 -0.01553 0.09658 0.12986 0.15080 Alpha virt. eigenvalues -- 0.17518 0.27431 0.30112 0.35889 0.38385 Alpha virt. eigenvalues -- 0.42791 0.44037 0.51297 0.53055 0.55917 Alpha virt. eigenvalues -- 0.61747 0.63240 0.65669 0.72161 0.72849 Alpha virt. eigenvalues -- 0.80679 0.80949 0.84085 0.86566 0.87388 Alpha virt. eigenvalues -- 0.88178 0.93056 0.97115 0.98423 1.04401 Alpha virt. eigenvalues -- 1.05485 1.06406 1.20337 1.37204 1.40016 Alpha virt. eigenvalues -- 1.43792 1.49193 1.54738 1.71150 1.75152 Alpha virt. eigenvalues -- 1.77004 1.81095 1.81322 1.89451 1.94478 Alpha virt. eigenvalues -- 2.03560 2.14967 2.20979 2.22706 2.36925 Alpha virt. eigenvalues -- 2.44023 2.59168 2.61727 2.75528 2.95835 Alpha virt. eigenvalues -- 3.01596 3.78487 3.97812 4.10540 4.25600 Alpha virt. eigenvalues -- 4.41538 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.60547 -19.25317 -19.16878 -10.34723 -10.22129 1 1 C 1S 0.00000 -0.00001 0.00000 0.99292 -0.00113 2 2S 0.00001 0.00025 0.00041 0.04822 -0.00034 3 2PX -0.00002 0.00031 0.00013 0.00020 0.00001 4 2PY 0.00002 -0.00029 0.00003 -0.00091 -0.00017 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00022 -0.00171 -0.00309 -0.00737 0.00483 7 3PX 0.00001 -0.00121 0.00305 -0.00158 -0.00025 8 3PY 0.00008 0.00199 0.00264 -0.00590 0.00385 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 0.00007 -0.00068 -0.00831 -0.00018 11 4YY -0.00001 0.00008 -0.00034 -0.00867 -0.00063 12 4ZZ -0.00001 0.00001 -0.00003 -0.00959 -0.00018 13 4XY 0.00000 -0.00012 -0.00055 0.00026 0.00002 14 4XZ 0.00000 0.00000 0.00000 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0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00002 0.00001 0.00000 0.00000 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00002 0.00001 0.00000 0.00000 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 1.29724 52 3PX 0.00000 0.66846 53 3PY 0.00000 0.00000 1.01302 54 3PZ 0.00000 0.00000 0.00000 1.14234 55 4S 0.42169 0.00000 0.00000 0.00000 0.23167 56 4PX 0.00000 0.15768 0.00000 0.00000 0.00000 57 4PY 0.00000 0.00000 0.30315 0.00000 0.00000 58 4PZ 0.00000 0.00000 0.00000 0.36617 0.00000 59 5XX -0.00530 0.00000 0.00000 0.00000 -0.00748 60 5YY -0.01424 0.00000 0.00000 0.00000 -0.00317 61 5ZZ -0.01618 0.00000 0.00000 0.00000 -0.00225 62 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 -0.00003 -0.00002 0.00000 0.00005 67 2PX -0.00004 -0.00009 -0.00007 0.00000 -0.00001 68 2PY 0.00000 0.00001 0.00001 0.00000 0.00009 69 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 70 3S 0.00013 0.00083 -0.00032 0.00000 0.00089 71 3PX -0.00069 0.00022 0.00055 0.00000 -0.00016 72 3PY 0.00013 0.00141 0.00043 0.00000 0.00061 73 3PZ 0.00000 0.00000 0.00000 -0.00029 0.00000 74 4XX 0.00000 0.00001 0.00001 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S -0.00001 -0.00001 -0.00002 0.00000 -0.00001 81 2S -0.00031 -0.00041 -0.00003 0.00026 -0.00015 82 7 H 1S -0.00001 -0.00001 -0.00002 0.00000 -0.00001 83 2S -0.00031 -0.00041 -0.00003 0.00026 -0.00015 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00005 0.00004 0.00000 -0.00002 56 57 58 59 60 56 4PX 0.11076 57 4PY 0.00000 0.24076 58 4PZ 0.00000 0.00000 0.30254 59 5XX 0.00000 0.00000 0.00000 0.00578 60 5YY 0.00000 0.00000 0.00000 -0.00015 0.00177 61 5ZZ 0.00000 0.00000 0.00000 -0.00029 0.00031 62 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 66 2S -0.00020 -0.00048 0.00000 0.00000 0.00000 67 2PX -0.00084 -0.00084 0.00000 0.00000 0.00000 68 2PY 0.00042 0.00004 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 70 3S 0.00415 -0.00081 0.00000 -0.00013 0.00008 71 3PX -0.00022 0.00100 0.00000 0.00010 -0.00001 72 3PY 0.00379 0.00006 0.00000 -0.00014 0.00005 73 3PZ 0.00000 0.00000 -0.00068 0.00000 0.00000 74 4XX 0.00009 0.00012 0.00000 0.00000 0.00000 75 4YY -0.00006 -0.00003 0.00000 0.00000 0.00000 76 4ZZ -0.00007 -0.00005 0.00000 0.00000 0.00000 77 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S -0.00031 -0.00037 0.00002 0.00000 0.00000 81 2S -0.00120 -0.00009 0.00083 0.00000 0.00000 82 7 H 1S -0.00031 -0.00037 0.00002 0.00000 0.00000 83 2S -0.00120 -0.00009 0.00083 0.00000 0.00000 84 8 H 1S 0.00002 0.00001 0.00000 0.00000 0.00000 85 2S 0.00032 0.00041 0.00000 0.00000 0.00000 61 62 63 64 65 61 5ZZ 0.00165 62 5XY 0.00000 0.00338 63 5XZ 0.00000 0.00000 0.00226 64 5YZ 0.00000 0.00000 0.00000 0.00067 65 5 C 1S 0.00000 0.00000 0.00000 0.00000 2.05081 66 2S 0.00000 0.00000 0.00000 0.00000 -0.01148 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00001 -0.00003 0.00000 0.00000 -0.03578 71 3PX -0.00004 0.00006 0.00000 0.00000 0.00000 72 3PY -0.00001 -0.00002 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00153 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00128 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00152 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00172 81 2S -0.00001 0.00002 0.00001 0.00000 -0.00055 82 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00172 83 2S -0.00001 0.00002 0.00001 0.00000 -0.00055 84 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00179 85 2S 0.00000 0.00000 0.00000 0.00000 -0.00052 66 67 68 69 70 66 2S 0.29891 67 2PX 0.00000 0.42728 68 2PY 0.00000 0.00000 0.37622 69 2PZ 0.00000 0.00000 0.00000 0.41226 70 3S 0.24514 0.00000 0.00000 0.00000 0.38716 71 3PX 0.00000 0.11604 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.10675 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.11420 0.00000 74 4XX 0.00095 0.00000 0.00000 0.00000 0.00081 75 4YY -0.00372 0.00000 0.00000 0.00000 -0.00277 76 4ZZ 0.00079 0.00000 0.00000 0.00000 0.00066 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.02799 0.02303 0.01138 0.06329 0.03360 81 2S 0.01038 0.01254 0.00635 0.03560 0.00251 82 7 H 1S 0.02799 0.02303 0.01137 0.06329 0.03360 83 2S 0.01038 0.01254 0.00635 0.03561 0.00251 84 8 H 1S 0.02915 0.08875 0.01078 0.00000 0.03927 85 2S 0.01004 0.04676 0.00712 0.00000 0.00289 71 72 73 74 75 71 3PX 0.10057 72 3PY 0.00000 0.10701 73 3PZ 0.00000 0.00000 0.09866 74 4XX 0.00000 0.00000 0.00000 0.00130 75 4YY 0.00000 0.00000 0.00000 -0.00018 0.00138 76 4ZZ 0.00000 0.00000 0.00000 -0.00003 -0.00014 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6 H 1S 0.01558 0.00784 0.04316 -0.00026 -0.00090 81 2S 0.01369 0.00719 0.03743 -0.00048 -0.00128 82 7 H 1S 0.01558 0.00784 0.04316 -0.00026 -0.00090 83 2S 0.01369 0.00719 0.03743 -0.00048 -0.00128 84 8 H 1S 0.05842 0.00722 0.00000 0.00571 -0.00089 85 2S 0.04550 0.00789 0.00000 0.00437 -0.00146 76 77 78 79 80 76 4ZZ 0.00118 77 4XY 0.00000 0.00056 78 4XZ 0.00000 0.00000 0.00104 79 4YZ 0.00000 0.00000 0.00000 0.00046 80 6 H 1S 0.00279 0.00040 0.00243 0.00090 0.20829 81 2S 0.00237 0.00008 0.00047 0.00019 0.09335 82 7 H 1S 0.00279 0.00040 0.00243 0.00090 -0.00031 83 2S 0.00237 0.00008 0.00047 0.00019 -0.00527 84 8 H 1S -0.00080 0.00141 0.00000 0.00000 -0.00039 85 2S -0.00184 0.00026 0.00000 0.00000 -0.00475 81 82 83 84 85 81 2S 0.10973 82 7 H 1S -0.00527 0.20829 83 2S -0.01371 0.09335 0.10973 84 8 H 1S -0.00529 -0.00039 -0.00529 0.20949 85 2S -0.01062 -0.00475 -0.01062 0.09095 0.10829 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.73961 3 2PX 0.66410 4 2PY 0.75116 5 2PZ 0.50057 6 3S 0.28506 7 3PX 0.02442 8 3PY 0.09773 9 3PZ 0.26301 10 4XX 0.01695 11 4YY 0.01458 12 4ZZ -0.02911 13 4XY 0.03708 14 4XZ 0.02196 15 4YZ 0.00990 16 2 O 1S 1.99256 17 2S 0.91454 18 2PX 0.96187 19 2PY 1.05224 20 2PZ 0.85236 21 3S 1.01994 22 3PX 0.49175 23 3PY 0.55721 24 3PZ 0.54842 25 4XX -0.00331 26 4YY -0.00919 27 4ZZ -0.00869 28 4XY 0.00844 29 4XZ 0.00752 30 4YZ 0.00375 31 3 O 1S 1.99274 32 2S 0.94086 33 2PX 0.71776 34 2PY 0.95519 35 2PZ 1.12597 36 3S 1.00722 37 3PX 0.40544 38 3PY 0.57363 39 3PZ 0.69458 40 4XX 0.02046 41 4YY -0.00606 42 4ZZ -0.01587 43 4XY 0.01317 44 4XZ 0.00460 45 4YZ 0.00339 46 4 Cl 1S 1.99866 47 2S 1.98822 48 2PX 1.98780 49 2PY 1.99151 50 2PZ 1.99304 51 3S 1.50522 52 3PX 0.88046 53 3PY 1.23360 54 3PZ 1.37082 55 4S 0.50918 56 4PX 0.26048 57 4PY 0.50723 58 4PZ 0.62747 59 5XX 0.00447 60 5YY -0.01796 61 5ZZ -0.02303 62 5XY 0.01187 63 5XZ 0.00642 64 5YZ 0.00199 65 5 C 1S 1.99185 66 2S 0.67732 67 2PX 0.75073 68 2PY 0.67964 69 2PZ 0.73081 70 3S 0.65931 71 3PX 0.37747 72 3PY 0.28325 73 3PZ 0.37651 74 4XX 0.00721 75 4YY -0.00136 76 4ZZ 0.00623 77 4XY 0.00461 78 4XZ 0.00689 79 4YZ 0.00394 80 6 H 1S 0.51696 81 2S 0.28124 82 7 H 1S 0.51696 83 2S 0.28124 84 8 H 1S 0.52062 85 2S 0.27959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.327567 0.613903 0.195498 -0.016820 0.326605 -0.017586 2 O 0.613903 7.925201 -0.077948 0.003909 -0.080922 0.001064 3 O 0.195498 -0.077948 8.361304 0.037550 -0.088991 0.001358 4 Cl -0.016820 0.003909 0.037550 16.806648 0.008845 -0.001762 5 C 0.326605 -0.080922 -0.088991 0.008845 5.318621 0.356014 6 H -0.017586 0.001064 0.001358 -0.001762 0.356014 0.504722 7 H -0.017586 0.001063 0.001358 -0.001762 0.356015 -0.024569 8 H -0.022561 0.003154 0.002948 0.000846 0.358224 -0.021037 7 8 1 C -0.017586 -0.022561 2 O 0.001063 0.003154 3 O 0.001358 0.002948 4 Cl -0.001762 0.000846 5 C 0.356015 0.358224 6 H -0.024569 -0.021037 7 H 0.504720 -0.021037 8 H -0.021037 0.499671 Mulliken atomic charges: 1 1 C 0.610980 2 O -0.389425 3 O -0.433076 4 Cl 0.162546 5 C -0.554412 6 H 0.201797 7 H 0.201798 8 H 0.199793 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.610980 2 O -0.389425 3 O -0.433076 4 Cl 0.162546 5 C 0.048975 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.073206 2 O -0.720873 3 O -0.294023 4 Cl -0.102118 5 C -0.087133 6 H 0.045439 7 H 0.045440 8 H 0.040062 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.073206 2 O -0.720873 3 O -0.294023 4 Cl -0.102118 5 C 0.043808 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 543.4130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9910 Y= 3.0598 Z= 0.0000 Tot= 3.2163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6566 YY= -35.2250 ZZ= -34.3415 XY= -2.7314 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9156 YY= 0.5160 ZZ= 1.3996 XY= -2.7314 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0600 YYY= -0.8674 ZZZ= 0.0000 XYY= 0.8352 XXY= 7.6176 XXZ= 0.0000 XZZ= -0.9417 YZZ= -0.9180 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.2695 YYYY= -174.2690 ZZZZ= -37.9497 XXXY= -3.3919 XXXZ= 0.0003 YYYX= 0.8763 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -103.1666 XXZZ= -82.0891 YYZZ= -33.7164 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.2024 N-N= 2.178548019510D+02 E-N=-2.064231246692D+03 KE= 6.851704475185D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.60547 136.90765 2 (A)--O -19.25317 29.03002 3 (A)--O -19.16878 29.02738 4 (A)--O -10.34723 15.88675 5 (A)--O -10.22129 15.88048 6 (A)--O -9.51783 21.55218 7 (A)--O -7.28592 20.53139 8 (A)--O -7.27027 20.55682 9 (A)--O -7.27009 20.55942 10 (A)--O -1.12536 2.55006 11 (A)--O -1.04408 2.83185 12 (A)--O -0.83044 3.18956 13 (A)--O -0.77420 1.48860 14 (A)--O -0.59244 2.38808 15 (A)--O -0.52657 1.69854 16 (A)--O -0.49312 1.40739 17 (A)--O -0.48679 2.02342 18 (A)--O -0.43571 1.85420 19 (A)--O -0.42381 1.52923 20 (A)--O -0.40671 1.98249 21 (A)--O -0.37889 2.08486 22 (A)--O -0.34141 2.54464 23 (A)--O -0.30359 2.64075 24 (A)--O -0.29951 2.43946 25 (A)--V -0.10503 3.11015 26 (A)--V -0.01553 2.10810 27 (A)--V 0.09658 1.13121 28 (A)--V 0.12986 1.09227 29 (A)--V 0.15080 1.06038 30 (A)--V 0.17518 2.31678 31 (A)--V 0.27431 2.13606 32 (A)--V 0.30112 1.65622 33 (A)--V 0.35889 2.27266 34 (A)--V 0.38385 2.48652 35 (A)--V 0.42791 2.55524 36 (A)--V 0.44037 2.56694 37 (A)--V 0.51297 1.92673 38 (A)--V 0.53055 2.10361 39 (A)--V 0.55917 2.44978 40 (A)--V 0.61747 1.91854 41 (A)--V 0.63240 2.48352 42 (A)--V 0.65669 3.08370 43 (A)--V 0.72161 2.54426 44 (A)--V 0.72849 2.78830 45 (A)--V 0.80679 2.67633 46 (A)--V 0.80949 2.62767 47 (A)--V 0.84085 2.60443 48 (A)--V 0.86566 2.60131 49 (A)--V 0.87388 2.43956 50 (A)--V 0.88178 3.01558 51 (A)--V 0.93056 2.65199 52 (A)--V 0.97115 2.62021 53 (A)--V 0.98423 3.42635 54 (A)--V 1.04401 3.12616 55 (A)--V 1.05485 3.18302 56 (A)--V 1.06406 2.87168 57 (A)--V 1.20337 2.76495 58 (A)--V 1.37204 2.59049 59 (A)--V 1.40016 2.61347 60 (A)--V 1.43792 2.91583 61 (A)--V 1.49193 2.88553 62 (A)--V 1.54738 2.95688 63 (A)--V 1.71150 3.20400 64 (A)--V 1.75152 2.88656 65 (A)--V 1.77004 3.09702 66 (A)--V 1.81095 3.06195 67 (A)--V 1.81322 2.94878 68 (A)--V 1.89451 3.58193 69 (A)--V 1.94478 3.23287 70 (A)--V 2.03560 3.44982 71 (A)--V 2.14967 3.51330 72 (A)--V 2.20979 3.70990 73 (A)--V 2.22706 4.35817 74 (A)--V 2.36925 4.04209 75 (A)--V 2.44023 3.76220 76 (A)--V 2.59168 3.86430 77 (A)--V 2.61727 4.85429 78 (A)--V 2.75528 4.60551 79 (A)--V 2.95835 5.16346 80 (A)--V 3.01596 4.64454 81 (A)--V 3.78487 10.62073 82 (A)--V 3.97812 10.53514 83 (A)--V 4.10540 10.51063 84 (A)--V 4.25600 14.58333 85 (A)--V 4.41538 10.33436 Total kinetic energy from orbitals= 6.851704475185D+02 Exact polarizability: 59.416 4.860 33.425 0.000 0.000 23.362 Approx polarizability: 102.273 19.151 49.883 0.000 0.000 32.785 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039810 0.000001428 0.000086213 2 8 -0.000003138 -0.000000664 -0.000068861 3 8 -0.000008697 -0.000000193 -0.000034492 4 17 0.000008244 -0.000000114 0.000002550 5 6 0.000012033 -0.000000347 0.000045607 6 1 0.000008588 0.000013490 -0.000010277 7 1 0.000008774 -0.000013579 -0.000010223 8 1 0.000014006 -0.000000020 -0.000010517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086213 RMS 0.000027666 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000040( 1) 0.000001( 9) 0.000086( 17) 2 O -0.000003( 2) -0.000001( 10) -0.000069( 18) 3 O -0.000009( 3) 0.000000( 11) -0.000034( 19) 4 Cl 0.000008( 4) 0.000000( 12) 0.000003( 20) 5 C 0.000012( 5) 0.000000( 13) 0.000046( 21) 6 H 0.000009( 6) 0.000013( 14) -0.000010( 22) 7 H 0.000009( 7) -0.000014( 15) -0.000010( 23) 8 H 0.000014( 8) 0.000000( 16) -0.000011( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000086213 RMS 0.000027666 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, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 217.8548019510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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 217.8548019510 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) = -688.603432908 A.U. after 10 cycles Convg = 0.6561D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 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. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 38.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60761 -19.25366 -19.16728 -10.34539 -10.21881 Alpha occ. eigenvalues -- -9.52004 -7.28800 -7.27255 -7.27237 -1.12477 Alpha occ. eigenvalues -- -1.04314 -0.83240 -0.77196 -0.59255 -0.52520 Alpha occ. eigenvalues -- -0.49186 -0.48515 -0.43344 -0.42291 -0.40590 Alpha occ. eigenvalues -- -0.37857 -0.34341 -0.30471 -0.29787 Alpha virt. eigenvalues -- -0.10708 -0.01366 0.09854 0.13411 0.15213 Alpha virt. eigenvalues -- 0.17703 0.27598 0.30314 0.35601 0.38045 Alpha virt. eigenvalues -- 0.42493 0.43774 0.51485 0.53111 0.56126 Alpha virt. eigenvalues -- 0.62011 0.63243 0.65848 0.72325 0.72657 Alpha virt. eigenvalues -- 0.80548 0.80883 0.84444 0.86537 0.87601 Alpha virt. eigenvalues -- 0.88254 0.93148 0.97216 0.98693 1.04475 Alpha virt. eigenvalues -- 1.05506 1.06550 1.20414 1.37359 1.40181 Alpha virt. eigenvalues -- 1.43870 1.49252 1.54984 1.71309 1.75287 Alpha virt. eigenvalues -- 1.77143 1.81281 1.81413 1.89616 1.94675 Alpha virt. eigenvalues -- 2.03762 2.15154 2.21219 2.22682 2.37116 Alpha virt. eigenvalues -- 2.44177 2.59400 2.61852 2.75643 2.96137 Alpha virt. eigenvalues -- 3.01766 3.78483 3.98059 4.10738 4.25378 Alpha virt. eigenvalues -- 4.41749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.330553 0.613457 0.191099 -0.015778 0.327009 -0.017769 2 O 0.613457 7.914708 -0.076661 0.003989 -0.080417 0.001052 3 O 0.191099 -0.076661 8.367068 0.034022 -0.089575 0.001436 4 Cl -0.015778 0.003989 0.034022 16.822811 0.008707 -0.001913 5 C 0.327009 -0.080417 -0.089575 0.008707 5.318076 0.355451 6 H -0.017769 0.001052 0.001436 -0.001913 0.355451 0.508825 7 H -0.017769 0.001052 0.001436 -0.001913 0.355452 -0.025284 8 H -0.022177 0.003059 0.002892 0.000796 0.359821 -0.020601 7 8 1 C -0.017769 -0.022177 2 O 0.001052 0.003059 3 O 0.001436 0.002892 4 Cl -0.001913 0.000796 5 C 0.355452 0.359821 6 H -0.025284 -0.020601 7 H 0.508823 -0.020601 8 H -0.020601 0.488594 Mulliken atomic charges: 1 1 C 0.611376 2 O -0.380240 3 O -0.431717 4 Cl 0.149279 5 C -0.554523 6 H 0.198803 7 H 0.198804 8 H 0.208219 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.611376 2 O -0.380240 3 O -0.431717 4 Cl 0.149279 5 C 0.051302 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.062095 2 O -0.705596 3 O -0.274830 4 Cl -0.128464 5 C -0.086321 6 H 0.043168 7 H 0.043168 8 H 0.046779 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.062095 2 O -0.705596 3 O -0.274830 4 Cl -0.128464 5 C 0.046795 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 543.3624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7047 Y= 3.0362 Z= 0.0000 Tot= 3.1169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6004 YY= -35.1866 ZZ= -34.3681 XY= -2.7477 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8821 YY= 0.5318 ZZ= 1.3503 XY= -2.7477 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3136 YYY= -0.8567 ZZZ= 0.0000 XYY= 0.4650 XXY= 7.6178 XXZ= 0.0000 XZZ= -1.0671 YZZ= -0.9471 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.0587 YYYY= -174.0789 ZZZZ= -38.0329 XXXY= -3.5442 XXXZ= 0.0002 YYYX= 0.6185 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -102.7022 XXZZ= -82.1207 YYZZ= -33.7653 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.1992 N-N= 2.178548019510D+02 E-N=-2.064238059714D+03 KE= 6.851717063228D+02 Exact polarizability: 59.830 4.969 33.414 0.000 0.000 23.392 Approx polarizability: 103.948 19.655 49.939 0.000 0.000 32.829 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003361569 0.001024047 0.000001438 2 8 0.002277418 0.000266498 -0.000000676 3 8 0.000583295 -0.001597095 -0.000000197 4 17 0.000691288 0.000393494 -0.000000109 5 6 -0.000039230 -0.000026941 -0.000000347 6 1 -0.000107790 -0.000006488 -0.000083918 7 1 -0.000107727 -0.000006672 0.000083827 8 1 0.000064315 -0.000046843 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361569 RMS 0.000939329 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, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 217.8548019510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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 217.8548019510 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) = -688.604906022 A.U. after 10 cycles Convg = 0.6744D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 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. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 38.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60331 -19.25269 -19.17036 -10.34910 -10.22379 Alpha occ. eigenvalues -- -9.51560 -7.28382 -7.26797 -7.26779 -1.12601 Alpha occ. eigenvalues -- -1.04503 -0.82848 -0.77646 -0.59240 -0.52796 Alpha occ. eigenvalues -- -0.49445 -0.48853 -0.43803 -0.42477 -0.40741 Alpha occ. eigenvalues -- -0.37922 -0.33950 -0.30238 -0.30109 Alpha virt. eigenvalues -- -0.10296 -0.01743 0.09446 0.12567 0.14946 Alpha virt. eigenvalues -- 0.17333 0.27258 0.29898 0.36155 0.38756 Alpha virt. eigenvalues -- 0.43082 0.44306 0.51116 0.52998 0.55706 Alpha virt. eigenvalues -- 0.61483 0.63236 0.65489 0.71994 0.73043 Alpha virt. eigenvalues -- 0.80810 0.80999 0.83721 0.86614 0.87053 Alpha virt. eigenvalues -- 0.88223 0.92959 0.97029 0.98144 1.04277 Alpha virt. eigenvalues -- 1.05468 1.06308 1.20261 1.37045 1.39851 Alpha virt. eigenvalues -- 1.43713 1.49134 1.54490 1.70987 1.75008 Alpha virt. eigenvalues -- 1.76863 1.80905 1.81236 1.89287 1.94278 Alpha virt. eigenvalues -- 2.03354 2.14779 2.20737 2.22729 2.36732 Alpha virt. eigenvalues -- 2.43868 2.58932 2.61599 2.75412 2.95530 Alpha virt. eigenvalues -- 3.01423 3.78488 3.97563 4.10340 4.25824 Alpha virt. eigenvalues -- 4.41326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324750 0.614154 0.199924 -0.017848 0.326201 -0.017406 2 O 0.614154 7.935778 -0.079204 0.003831 -0.081432 0.001075 3 O 0.199924 -0.079204 8.355675 0.040803 -0.088397 0.001280 4 Cl -0.017848 0.003831 0.040803 16.790871 0.009010 -0.001611 5 C 0.326201 -0.081432 -0.088397 0.009010 5.319296 0.356568 6 H -0.017406 0.001075 0.001280 -0.001611 0.356568 0.500622 7 H -0.017406 0.001075 0.001280 -0.001611 0.356569 -0.023861 8 H -0.022951 0.003250 0.003005 0.000898 0.356429 -0.021474 7 8 1 C -0.017406 -0.022951 2 O 0.001075 0.003250 3 O 0.001280 0.003005 4 Cl -0.001611 0.000898 5 C 0.356569 0.356429 6 H -0.023861 -0.021474 7 H 0.500621 -0.021474 8 H -0.021474 0.511028 Mulliken atomic charges: 1 1 C 0.610581 2 O -0.398527 3 O -0.434367 4 Cl 0.175657 5 C -0.554245 6 H 0.204806 7 H 0.204807 8 H 0.191288 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.610581 2 O -0.398527 3 O -0.434367 4 Cl 0.175657 5 C 0.046656 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.083497 2 O -0.735828 3 O -0.312223 4 Cl -0.076388 5 C -0.087852 6 H 0.047765 7 H 0.047764 8 H 0.033265 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.083497 2 O -0.735828 3 O -0.312223 4 Cl -0.076388 5 C 0.040942 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 543.4656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2755 Y= 3.0829 Z= 0.0000 Tot= 3.3363 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7150 YY= -35.2637 ZZ= -34.3152 XY= -2.7143 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9503 YY= 0.5009 ZZ= 1.4494 XY= -2.7143 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7947 YYY= -0.8795 ZZZ= 0.0000 XYY= 1.2055 XXY= 7.6132 XXZ= 0.0000 XZZ= -0.8169 YZZ= -0.8890 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.5100 YYYY= -174.4619 ZZZZ= -37.8672 XXXY= -3.2334 XXXZ= 0.0003 YYYX= 1.1382 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -103.6377 XXZZ= -82.0602 YYZZ= -33.6678 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.2058 N-N= 2.178548019510D+02 E-N=-2.064224179717D+03 KE= 6.851691768355D+02 Exact polarizability: 59.036 4.747 33.441 0.000 0.000 23.331 Approx polarizability: 100.744 18.657 49.831 0.000 0.000 32.741 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003233197 -0.001048764 0.000001417 2 8 -0.002223585 -0.000212031 -0.000000654 3 8 -0.000641519 0.001638163 -0.000000192 4 17 -0.000580945 -0.000379375 -0.000000119 5 6 -0.000009616 -0.000052403 -0.000000345 6 1 0.000138828 0.000005122 0.000109333 7 1 0.000138903 0.000004942 -0.000109420 8 1 -0.000055264 0.000044345 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233197 RMS 0.000917190 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, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 217.8548019510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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 217.8548019510 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) = -688.601848209 A.U. after 10 cycles Convg = 0.6188D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 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. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 38.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60525 -19.25286 -19.16875 -10.34757 -10.22524 Alpha occ. eigenvalues -- -9.51765 -7.28570 -7.27010 -7.26992 -1.12503 Alpha occ. eigenvalues -- -1.04381 -0.83031 -0.77733 -0.59273 -0.52842 Alpha occ. eigenvalues -- -0.49430 -0.48732 -0.43736 -0.42598 -0.40778 Alpha occ. eigenvalues -- -0.37891 -0.34127 -0.30321 -0.29947 Alpha virt. eigenvalues -- -0.10491 -0.01615 0.09165 0.12517 0.14618 Alpha virt. eigenvalues -- 0.17280 0.27231 0.30065 0.35859 0.38339 Alpha virt. eigenvalues -- 0.42764 0.43970 0.51121 0.52971 0.55723 Alpha virt. eigenvalues -- 0.61533 0.63074 0.65614 0.72003 0.72876 Alpha virt. eigenvalues -- 0.80665 0.80751 0.84010 0.86332 0.87246 Alpha virt. eigenvalues -- 0.88104 0.92731 0.96972 0.98508 1.04526 Alpha virt. eigenvalues -- 1.05549 1.06487 1.20281 1.37097 1.40030 Alpha virt. eigenvalues -- 1.43746 1.49131 1.54725 1.71096 1.75136 Alpha virt. eigenvalues -- 1.76979 1.81029 1.81408 1.89403 1.94350 Alpha virt. eigenvalues -- 2.03518 2.14705 2.20628 2.22690 2.36795 Alpha virt. eigenvalues -- 2.43919 2.59178 2.61669 2.75508 2.95901 Alpha virt. eigenvalues -- 3.01584 3.78576 3.97843 4.10333 4.25605 Alpha virt. eigenvalues -- 4.41340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.325968 0.614275 0.197193 -0.016985 0.323186 -0.017362 2 O 0.614275 7.919319 -0.078024 0.003936 -0.080959 0.001040 3 O 0.197193 -0.078024 8.355065 0.037271 -0.089669 0.001427 4 Cl -0.016985 0.003936 0.037271 16.809005 0.009018 -0.001644 5 C 0.323186 -0.080959 -0.089669 0.009018 5.324868 0.355449 6 H -0.017362 0.001040 0.001427 -0.001644 0.355449 0.509442 7 H -0.017363 0.001040 0.001427 -0.001644 0.355450 -0.025140 8 H -0.022364 0.003367 0.002950 0.000884 0.357267 -0.021448 7 8 1 C -0.017363 -0.022364 2 O 0.001040 0.003367 3 O 0.001427 0.002950 4 Cl -0.001644 0.000884 5 C 0.355450 0.357267 6 H -0.025140 -0.021448 7 H 0.509441 -0.021447 8 H -0.021447 0.504627 Mulliken atomic charges: 1 1 C 0.613453 2 O -0.383995 3 O -0.427640 4 Cl 0.160159 5 C -0.554611 6 H 0.198235 7 H 0.198236 8 H 0.196163 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.613453 2 O -0.383995 3 O -0.427640 4 Cl 0.160159 5 C 0.038023 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.068244 2 O -0.713206 3 O -0.285401 4 Cl -0.106404 5 C -0.083191 6 H 0.041778 7 H 0.041778 8 H 0.036402 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.068244 2 O -0.713206 3 O -0.285401 4 Cl -0.106404 5 C 0.036768 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 543.4989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9677 Y= 2.8991 Z= 0.0000 Tot= 3.0564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6418 YY= -35.3328 ZZ= -34.3640 XY= -2.6504 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8623 YY= 0.4468 ZZ= 1.4155 XY= -2.6504 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9026 YYY= -1.4850 ZZZ= 0.0000 XYY= 0.9274 XXY= 7.2415 XXZ= 0.0000 XZZ= -0.9480 YZZ= -1.0196 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.2322 YYYY= -175.2040 ZZZZ= -38.0221 XXXY= -3.0011 XXXZ= 0.0002 YYYX= 1.3577 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -103.3078 XXZZ= -82.0858 YYZZ= -33.8494 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.2385 N-N= 2.178548019510D+02 E-N=-2.064199180455D+03 KE= 6.851692548763D+02 Exact polarizability: 59.526 4.846 33.466 0.000 0.000 23.395 Approx polarizability: 102.612 19.176 49.955 0.000 0.000 32.824 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159518 -0.002207058 0.000001428 2 8 0.000440544 0.001308409 -0.000000670 3 8 -0.000335924 0.000673727 -0.000000196 4 17 0.000034095 0.000023698 -0.000000113 5 6 0.000042887 0.000521653 -0.000000333 6 1 0.000035199 -0.000106402 -0.000034680 7 1 0.000035265 -0.000106584 0.000034586 8 1 -0.000092550 -0.000107445 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207058 RMS 0.000566152 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, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 217.8548019510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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 217.8548019510 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) = -688.606397909 A.U. after 10 cycles Convg = 0.6087D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 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. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 38.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60570 -19.25349 -19.16883 -10.34689 -10.21735 Alpha occ. eigenvalues -- -9.51802 -7.28614 -7.27045 -7.27026 -1.12569 Alpha occ. eigenvalues -- -1.04437 -0.83058 -0.77109 -0.59219 -0.52474 Alpha occ. eigenvalues -- -0.49207 -0.48641 -0.43408 -0.42156 -0.40545 Alpha occ. eigenvalues -- -0.37882 -0.34156 -0.30397 -0.29955 Alpha virt. eigenvalues -- -0.10515 -0.01494 0.10148 0.13451 0.15542 Alpha virt. eigenvalues -- 0.17752 0.27631 0.30160 0.35908 0.38437 Alpha virt. eigenvalues -- 0.42818 0.44108 0.51467 0.53127 0.56124 Alpha virt. eigenvalues -- 0.61967 0.63398 0.65732 0.72319 0.72822 Alpha virt. eigenvalues -- 0.80692 0.81129 0.84115 0.86817 0.87548 Alpha virt. eigenvalues -- 0.88271 0.93368 0.97279 0.98338 1.04277 Alpha virt. eigenvalues -- 1.05421 1.06328 1.20392 1.37309 1.40003 Alpha virt. eigenvalues -- 1.43838 1.49255 1.54751 1.71202 1.75167 Alpha virt. eigenvalues -- 1.77026 1.81164 1.81236 1.89501 1.94606 Alpha virt. eigenvalues -- 2.03602 2.15227 2.21328 2.22720 2.37056 Alpha virt. eigenvalues -- 2.44129 2.59157 2.61785 2.75548 2.95769 Alpha virt. eigenvalues -- 3.01608 3.78397 3.97780 4.10747 4.25594 Alpha virt. eigenvalues -- 4.41738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.329555 0.613460 0.193758 -0.016656 0.329737 -0.017799 2 O 0.613460 7.931142 -0.077876 0.003882 -0.080889 0.001087 3 O 0.193758 -0.077876 8.367605 0.037807 -0.088325 0.001291 4 Cl -0.016656 0.003882 0.037807 16.804293 0.008677 -0.001876 5 C 0.329737 -0.080889 -0.088325 0.008677 5.312852 0.356525 6 H -0.017799 0.001087 0.001291 -0.001876 0.356525 0.500056 7 H -0.017799 0.001086 0.001291 -0.001876 0.356526 -0.024007 8 H -0.022745 0.002944 0.002946 0.000810 0.359115 -0.020630 7 8 1 C -0.017799 -0.022745 2 O 0.001086 0.002944 3 O 0.001291 0.002946 4 Cl -0.001876 0.000810 5 C 0.356526 0.359115 6 H -0.024007 -0.020630 7 H 0.500054 -0.020630 8 H -0.020630 0.494778 Mulliken atomic charges: 1 1 C 0.608489 2 O -0.394837 3 O -0.438496 4 Cl 0.164939 5 C -0.554217 6 H 0.205354 7 H 0.205355 8 H 0.203412 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.608489 2 O -0.394837 3 O -0.438496 4 Cl 0.164939 5 C 0.059904 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.078156 2 O -0.728515 3 O -0.302607 4 Cl -0.097818 5 C -0.091228 6 H 0.049148 7 H 0.049148 8 H 0.043717 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.078156 2 O -0.728515 3 O -0.302607 4 Cl -0.097818 5 C 0.050784 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 543.3279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0144 Y= 3.2203 Z= 0.0000 Tot= 3.3762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6715 YY= -35.1179 ZZ= -34.3192 XY= -2.8124 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9686 YY= 0.5850 ZZ= 1.3836 XY= -2.8124 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.2181 YYY= -0.2518 ZZZ= 0.0000 XYY= 0.7434 XXY= 7.9930 XXZ= 0.0000 XZZ= -0.9353 YZZ= -0.8167 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.3096 YYYY= -173.3414 ZZZZ= -37.8781 XXXY= -3.7814 XXXZ= 0.0003 YYYX= 0.3965 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -103.0274 XXZZ= -82.0929 YYZZ= -33.5843 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.1664 N-N= 2.178548019510D+02 E-N=-2.064263128429D+03 KE= 6.851716055105D+02 Exact polarizability: 59.304 4.872 33.393 0.000 0.000 23.328 Approx polarizability: 101.936 19.125 49.822 0.000 0.000 32.748 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023863 0.002179349 0.000001428 2 8 -0.000343800 -0.001243654 -0.000000660 3 8 0.000384796 -0.000640337 -0.000000193 4 17 -0.000026948 -0.000030864 -0.000000115 5 6 -0.000103442 -0.000595894 -0.000000360 6 1 -0.000003415 0.000113749 0.000056166 7 1 -0.000003342 0.000113567 -0.000056250 8 1 0.000120014 0.000104085 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179349 RMS 0.000555202 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, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 217.8548019510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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 217.8548019510 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) = -688.604105089 A.U. after 9 cycles Convg = 0.4300D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 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. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 38.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60547 -19.25317 -19.16878 -10.34724 -10.22130 Alpha occ. eigenvalues -- -9.51783 -7.28592 -7.27027 -7.27009 -1.12536 Alpha occ. eigenvalues -- -1.04409 -0.83044 -0.77420 -0.59245 -0.52658 Alpha occ. eigenvalues -- -0.49312 -0.48679 -0.43572 -0.42380 -0.40671 Alpha occ. eigenvalues -- -0.37889 -0.34142 -0.30359 -0.29951 Alpha virt. eigenvalues -- -0.10503 -0.01554 0.09648 0.12981 0.15094 Alpha virt. eigenvalues -- 0.17518 0.27430 0.30111 0.35884 0.38385 Alpha virt. eigenvalues -- 0.42796 0.44036 0.51295 0.53058 0.55917 Alpha virt. eigenvalues -- 0.61746 0.63241 0.65669 0.72160 0.72850 Alpha virt. eigenvalues -- 0.80678 0.80948 0.84084 0.86564 0.87388 Alpha virt. eigenvalues -- 0.88180 0.93058 0.97115 0.98423 1.04400 Alpha virt. eigenvalues -- 1.05485 1.06406 1.20337 1.37204 1.40016 Alpha virt. eigenvalues -- 1.43792 1.49193 1.54738 1.71149 1.75152 Alpha virt. eigenvalues -- 1.77004 1.81095 1.81322 1.89451 1.94477 Alpha virt. eigenvalues -- 2.03560 2.14967 2.20978 2.22705 2.36925 Alpha virt. eigenvalues -- 2.44023 2.59167 2.61727 2.75528 2.95835 Alpha virt. eigenvalues -- 3.01596 3.78487 3.97812 4.10540 4.25600 Alpha virt. eigenvalues -- 4.41538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.327653 0.613858 0.195476 -0.016819 0.326599 -0.017283 2 O 0.613858 7.925233 -0.077942 0.003909 -0.080922 0.001015 3 O 0.195476 -0.077942 8.361321 0.037543 -0.088989 0.001371 4 Cl -0.016819 0.003909 0.037543 16.806653 0.008842 -0.001873 5 C 0.326599 -0.080922 -0.088989 0.008842 5.318718 0.357339 6 H -0.017283 0.001015 0.001371 -0.001873 0.357339 0.495309 7 H -0.017891 0.001114 0.001343 -0.001651 0.354566 -0.024565 8 H -0.022561 0.003153 0.002948 0.000846 0.358230 -0.020336 7 8 1 C -0.017891 -0.022561 2 O 0.001114 0.003153 3 O 0.001343 0.002948 4 Cl -0.001651 0.000846 5 C 0.354566 0.358230 6 H -0.024565 -0.020336 7 H 0.514297 -0.021747 8 H -0.021747 0.499666 Mulliken atomic charges: 1 1 C 0.610968 2 O -0.389418 3 O -0.433072 4 Cl 0.162548 5 C -0.554383 6 H 0.209023 7 H 0.194534 8 H 0.199799 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.610968 2 O -0.389418 3 O -0.433072 4 Cl 0.162548 5 C 0.048974 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.073180 2 O -0.720864 3 O -0.294000 4 Cl -0.102110 5 C -0.087145 6 H 0.050563 7 H 0.040311 8 H 0.040066 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.073180 2 O -0.720864 3 O -0.294000 4 Cl -0.102110 5 C 0.043794 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 543.4133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9909 Y= 3.0597 Z= -0.1122 Tot= 3.2181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6564 YY= -35.2252 ZZ= -34.3418 XY= -2.7315 XZ= 0.0204 YZ= -0.0676 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9153 YY= 0.5159 ZZ= 1.3993 XY= -2.7315 XZ= 0.0204 YZ= -0.0676 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0597 YYY= -0.8681 ZZZ= -0.1819 XYY= 0.8350 XXY= 7.6177 XXZ= -0.1995 XZZ= -0.9417 YZZ= -0.9185 YYZ= -0.2054 XYZ= 0.0291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.2688 YYYY= -174.2710 ZZZZ= -37.9510 XXXY= -3.3921 XXXZ= 0.0364 YYYX= 0.8761 YYYZ= -0.3258 ZZZX= 0.0244 ZZZY= -0.1645 XXYY= -103.1664 XXZZ= -82.0895 YYZZ= -33.7175 XXYZ= -0.0195 YYXZ= 0.0868 ZZXY= 2.2025 N-N= 2.178548019510D+02 E-N=-2.064231114030D+03 KE= 6.851704161890D+02 Exact polarizability: 59.415 4.860 33.427 0.031 0.033 23.361 Approx polarizability: 102.273 19.151 49.884 0.062 0.044 32.786 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090814 -0.000021145 -0.000591568 2 8 0.000051988 0.000043412 0.000559317 3 8 0.000022412 0.000027780 0.000396256 4 17 0.000002727 -0.000008436 -0.000084050 5 6 -0.000034891 -0.000039318 -0.000050240 6 1 -0.000111718 -0.000007480 -0.000018944 7 1 0.000143585 0.000009334 -0.000029678 8 1 0.000016711 -0.000004148 -0.000181093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591568 RMS 0.000195188 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, 176 primitive gaussians, 85 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 217.8548019510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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 217.8548019510 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) = -688.604105083 A.U. after 9 cycles Convg = 0.4297D-08 -V/T = 2.0050 S**2 = 0.0000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 85 NOA= 24 NOB= 24 NVA= 61 NVB= 61 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. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 38.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.60547 -19.25317 -19.16878 -10.34724 -10.22130 Alpha occ. eigenvalues -- -9.51783 -7.28592 -7.27027 -7.27009 -1.12536 Alpha occ. eigenvalues -- -1.04409 -0.83044 -0.77420 -0.59245 -0.52658 Alpha occ. eigenvalues -- -0.49312 -0.48679 -0.43572 -0.42380 -0.40671 Alpha occ. eigenvalues -- -0.37889 -0.34142 -0.30359 -0.29951 Alpha virt. eigenvalues -- -0.10503 -0.01554 0.09648 0.12981 0.15094 Alpha virt. eigenvalues -- 0.17518 0.27430 0.30111 0.35884 0.38385 Alpha virt. eigenvalues -- 0.42796 0.44036 0.51294 0.53058 0.55917 Alpha virt. eigenvalues -- 0.61746 0.63241 0.65669 0.72160 0.72850 Alpha virt. eigenvalues -- 0.80678 0.80948 0.84084 0.86564 0.87388 Alpha virt. eigenvalues -- 0.88180 0.93058 0.97115 0.98423 1.04400 Alpha virt. eigenvalues -- 1.05485 1.06406 1.20337 1.37204 1.40016 Alpha virt. eigenvalues -- 1.43792 1.49193 1.54738 1.71149 1.75152 Alpha virt. eigenvalues -- 1.77004 1.81095 1.81322 1.89451 1.94477 Alpha virt. eigenvalues -- 2.03560 2.14967 2.20978 2.22705 2.36925 Alpha virt. eigenvalues -- 2.44023 2.59167 2.61727 2.75528 2.95835 Alpha virt. eigenvalues -- 3.01596 3.78487 3.97812 4.10540 4.25600 Alpha virt. eigenvalues -- 4.41538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.327653 0.613857 0.195476 -0.016819 0.326599 -0.017890 2 O 0.613857 7.925233 -0.077942 0.003909 -0.080922 0.001114 3 O 0.195476 -0.077942 8.361321 0.037543 -0.088989 0.001343 4 Cl -0.016819 0.003909 0.037543 16.806653 0.008842 -0.001651 5 C 0.326599 -0.080922 -0.088989 0.008842 5.318718 0.354565 6 H -0.017890 0.001114 0.001343 -0.001651 0.354565 0.514298 7 H -0.017283 0.001014 0.001371 -0.001873 0.357340 -0.024565 8 H -0.022561 0.003153 0.002948 0.000846 0.358230 -0.021747 7 8 1 C -0.017283 -0.022561 2 O 0.001014 0.003153 3 O 0.001371 0.002948 4 Cl -0.001873 0.000846 5 C 0.357340 0.358230 6 H -0.024565 -0.021747 7 H 0.495307 -0.020336 8 H -0.020336 0.499667 Mulliken atomic charges: 1 1 C 0.610967 2 O -0.389417 3 O -0.433072 4 Cl 0.162548 5 C -0.554383 6 H 0.194533 7 H 0.209024 8 H 0.199799 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.610967 2 O -0.389417 3 O -0.433072 4 Cl 0.162548 5 C 0.048974 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.073180 2 O -0.720864 3 O -0.294000 4 Cl -0.102110 5 C -0.087146 6 H 0.040311 7 H 0.050563 8 H 0.040066 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.073180 2 O -0.720864 3 O -0.294000 4 Cl -0.102110 5 C 0.043794 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 543.4133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9909 Y= 3.0597 Z= 0.1122 Tot= 3.2181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6564 YY= -35.2252 ZZ= -34.3418 XY= -2.7315 XZ= -0.0203 YZ= 0.0676 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9153 YY= 0.5159 ZZ= 1.3993 XY= -2.7315 XZ= -0.0203 YZ= 0.0676 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0597 YYY= -0.8681 ZZZ= 0.1820 XYY= 0.8350 XXY= 7.6177 XXZ= 0.1994 XZZ= -0.9417 YZZ= -0.9185 YYZ= 0.2054 XYZ= -0.0291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.2688 YYYY= -174.2710 ZZZZ= -37.9510 XXXY= -3.3920 XXXZ= -0.0359 YYYX= 0.8761 YYYZ= 0.3259 ZZZX= -0.0246 ZZZY= 0.1646 XXYY= -103.1664 XXZZ= -82.0895 YYZZ= -33.7175 XXYZ= 0.0195 YYXZ= -0.0869 ZZXY= 2.2025 N-N= 2.178548019510D+02 E-N=-2.064231114329D+03 KE= 6.851704162208D+02 Exact polarizability: 59.415 4.860 33.427 -0.031 -0.033 23.361 Approx polarizability: 102.273 19.151 49.884 -0.062 -0.043 32.786 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090825 -0.000021145 0.000594423 2 8 0.000051988 0.000043417 -0.000560647 3 8 0.000022420 0.000027780 -0.000396645 4 17 0.000002731 -0.000008437 0.000083823 5 6 -0.000034893 -0.000039326 0.000049547 6 1 0.000143519 0.000009517 0.000029595 7 1 -0.000111645 -0.000007660 0.000018850 8 1 0.000016705 -0.000004146 0.000181054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594423 RMS 0.000195724 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= 2.5918618195D-04 Isotropic polarizability= 38.74 Bohr**3. 1 2 3 1 0.594203D+02 2 0.485957D+01 0.334275D+02 3 0.209953D-05 0.489746D-05 0.233613D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.2497663988D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 1.0612233212D-03 Max difference in off-diagonal hyperpolarizabilities= 1.1051916321D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.210150D+03 K= 2 block: 1 2 1 0.588798D+02 2 -0.688712D+01 0.190754D+02 K= 3 block: 1 2 3 1 -0.846564D-03 2 0.138959D-03 -0.545100D-03 3 0.162072D+02 0.175457D+02 0.831508D-03 Full mass-weighted force constant matrix: Low frequencies --- -17.7548 -17.7343 -4.2574 -0.0051 -0.0048 -0.0037 Low frequencies --- 128.5790 189.1422 251.0775 Diagonal vibrational polarizability: 9.5716491 3.2773722 1.0035482 Diagonal vibrational hyperpolarizability: -26.3462201 19.9138580 -0.0002433 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 -- 128.5011 189.1218 251.0775 Red. masses -- 14.5076 1.0273 5.4687 Frc consts -- 0.1411 0.0216 0.2031 IR Inten -- 0.0081 0.1775 4.4828 Raman Activ -- 0.0153 0.0290 3.6136 Depolar (P) -- 0.7500 0.7500 0.3578 Depolar (U) -- 0.8571 0.8571 0.5270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.08 0.11 0.00 2 8 0.00 0.00 0.46 0.00 0.00 0.03 0.03 -0.06 0.00 3 8 0.00 0.00 -0.74 0.00 0.00 0.01 -0.03 0.18 0.00 4 17 0.00 0.00 0.23 0.00 0.00 -0.02 0.19 -0.14 0.00 5 6 0.00 0.00 -0.19 0.00 0.00 0.00 -0.38 0.11 0.00 6 1 0.03 -0.09 -0.21 0.50 0.05 0.33 -0.45 0.22 0.00 7 1 -0.03 0.09 -0.21 -0.50 -0.05 0.33 -0.45 0.22 0.00 8 1 0.00 0.00 -0.23 0.00 0.00 -0.53 -0.46 -0.10 0.00 4 5 6 A A A Frequencies -- 446.7389 486.5020 554.6577 Red. masses -- 5.7598 5.2986 2.7262 Frc consts -- 0.6773 0.7389 0.4942 IR Inten -- 0.1334 6.5571 5.9946 Raman Activ -- 16.5398 0.8674 1.1100 Depolar (P) -- 0.4027 0.5718 0.7500 Depolar (U) -- 0.5742 0.7276 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.08 0.00 0.11 -0.10 0.00 0.00 0.00 0.35 2 8 0.31 0.06 0.00 -0.18 0.32 0.00 0.00 0.00 -0.13 3 8 0.10 -0.08 0.00 0.10 -0.27 0.00 0.00 0.00 -0.08 4 17 -0.21 -0.08 0.00 0.08 0.06 0.00 0.00 0.00 -0.01 5 6 -0.11 0.15 0.00 -0.17 -0.12 0.00 0.00 0.00 0.01 6 1 -0.31 0.40 -0.01 -0.35 0.11 -0.01 0.08 -0.56 -0.19 7 1 -0.31 0.40 0.01 -0.35 0.11 0.01 -0.08 0.56 -0.19 8 1 -0.29 -0.34 0.00 -0.33 -0.58 0.00 0.00 0.00 -0.38 7 8 9 A A A Frequencies -- 704.6859 826.2764 1017.8446 Red. masses -- 8.9029 6.7541 1.8452 Frc consts -- 2.6048 2.7169 1.1263 IR Inten -- 36.7275 7.3203 54.5650 Raman Activ -- 34.5372 27.9524 5.3899 Depolar (P) -- 0.1848 0.5623 0.4547 Depolar (U) -- 0.3120 0.7198 0.6252 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 -0.19 -0.09 0.00 0.04 -0.12 0.00 2 8 -0.09 0.17 0.00 -0.20 -0.09 0.00 -0.09 -0.06 0.00 3 8 0.33 0.46 0.00 0.45 -0.09 0.00 -0.04 0.08 0.00 4 17 -0.12 -0.10 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 5 6 -0.01 -0.39 0.00 -0.04 0.34 0.00 0.16 0.07 0.00 6 1 0.00 -0.39 0.01 0.08 0.21 0.01 -0.24 0.47 -0.07 7 1 0.00 -0.39 -0.01 0.08 0.21 -0.01 -0.24 0.47 0.07 8 1 -0.01 -0.40 0.00 0.08 0.68 0.00 -0.08 -0.59 0.00 10 11 12 A A A Frequencies -- 1071.8145 1229.5274 1425.9583 Red. masses -- 1.7183 3.4969 1.2825 Frc consts -- 1.1631 3.1146 1.5364 IR Inten -- 8.4574 248.7338 32.2593 Raman Activ -- 0.6494 10.9141 5.4737 Depolar (P) -- 0.7500 0.3621 0.7431 Depolar (U) -- 0.8571 0.5316 0.8526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.27 0.32 0.00 0.03 -0.03 0.00 2 8 0.00 0.00 -0.04 0.04 -0.04 0.00 -0.01 0.00 0.00 3 8 0.00 0.00 -0.02 0.10 -0.09 0.00 -0.01 0.01 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.17 0.14 -0.09 0.00 0.00 0.15 0.00 6 1 0.07 0.61 0.16 -0.24 0.01 -0.17 0.07 -0.55 -0.25 7 1 -0.07 -0.61 0.16 -0.24 0.01 0.17 0.07 -0.55 0.25 8 1 0.00 0.00 0.36 -0.11 -0.77 0.00 -0.21 -0.45 0.00 13 14 15 A A A Frequencies -- 1494.5332 1505.7076 1871.2407 Red. masses -- 1.0472 1.0451 11.8566 Frc consts -- 1.3781 1.3960 24.4608 IR Inten -- 8.5606 11.0059 196.5365 Raman Activ -- 9.5307 13.4231 37.8711 Depolar (P) -- 0.7388 0.7500 0.2261 Depolar (U) -- 0.8498 0.8571 0.3688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 -0.02 0.58 0.53 0.00 2 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.42 -0.30 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.05 0.01 0.00 0.00 0.00 -0.05 -0.03 -0.07 0.00 6 1 0.50 0.12 0.36 0.37 -0.31 0.06 -0.08 -0.12 -0.07 7 1 0.50 0.12 -0.36 -0.37 0.31 0.06 -0.08 -0.12 0.07 8 1 -0.19 -0.42 0.00 0.00 0.00 0.72 0.10 0.22 0.00 16 17 18 A A A Frequencies -- 3079.5535 3144.4943 3186.8871 Red. masses -- 1.0366 1.1006 1.1038 Frc consts -- 5.7923 6.4121 6.6052 IR Inten -- 0.0383 1.3497 2.6413 Raman Activ -- 85.5826 40.1593 60.6112 Depolar (P) -- 0.0091 0.7500 0.6499 Depolar (U) -- 0.0181 0.8571 0.7878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.05 0.00 0.00 0.00 0.09 0.09 -0.01 0.00 6 1 -0.30 -0.21 0.52 0.35 0.25 -0.56 -0.13 -0.10 0.24 7 1 -0.30 -0.21 -0.52 -0.35 -0.25 -0.56 -0.13 -0.10 -0.24 8 1 0.41 -0.14 0.00 0.00 0.00 0.02 -0.85 0.30 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 93.98216 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 197.95585 689.76619 876.51674 X 0.99929 -0.03759 0.00000 Y 0.03759 0.99929 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43754 0.12557 0.09882 Rotational constants (GHZ): 9.11689 2.61645 2.05899 Zero-point vibrational energy 135268.5 (Joules/Mol) 32.32994 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.88 272.10 361.24 642.76 699.97 (Kelvin) 798.03 1013.88 1188.83 1464.45 1542.10 1769.01 2051.63 2150.30 2166.37 2692.29 4430.79 4524.22 4585.21 Zero-point correction= 0.051521 (Hartree/Particle) Thermal correction to Energy= 0.057062 Thermal correction to Enthalpy= 0.058006 Thermal correction to Gibbs Free Energy= 0.022133 Sum of electronic and zero-point Energies= -688.552542 Sum of electronic and thermal Energies= -688.547001 Sum of electronic and thermal Enthalpies= -688.546057 Sum of electronic and thermal Free Energies= -688.581930 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 35.807 17.824 75.501 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.533 Rotational 0.889 2.981 26.284 Vibrational 34.030 11.863 9.684 Vibration 1 0.611 1.925 2.968 Vibration 2 0.633 1.855 2.236 Vibration 3 0.663 1.761 1.723 Vibration 4 0.806 1.368 0.806 Vibration 5 0.843 1.280 0.693 Vibration 6 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.659796D-10 -10.180590 -23.441675 Total V=0 0.329150D+14 13.517393 31.124949 Vib (Bot) 0.148773D-22 -22.827475 -52.562204 Vib (Bot) 1 0.158708D+01 0.200599 0.461896 Vib (Bot) 2 0.105860D+01 0.024731 0.056946 Vib (Bot) 3 0.776939D+00 -0.109613 -0.252393 Vib (Bot) 4 0.384879D+00 -0.414676 -0.954827 Vib (Bot) 5 0.341851D+00 -0.466163 -1.073379 Vib (Bot) 6 0.281669D+00 -0.550260 -1.267021 Vib (V=0) 0.742179D+01 0.870509 2.004420 Vib (V=0) 1 0.216398D+01 0.335253 0.771948 Vib (V=0) 2 0.167074D+01 0.222909 0.513267 Vib (V=0) 3 0.142392D+01 0.153487 0.353416 Vib (V=0) 4 0.113098D+01 0.053454 0.123082 Vib (V=0) 5 0.110569D+01 0.043634 0.100471 Vib (V=0) 6 0.107388D+01 0.030956 0.071278 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358116D+08 7.554023 17.393781 Rotational 0.123840D+06 5.092862 11.726747 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039810 0.000001428 0.000086213 2 8 -0.000003138 -0.000000664 -0.000068861 3 8 -0.000008697 -0.000000193 -0.000034492 4 17 0.000008244 -0.000000114 0.000002550 5 6 0.000012033 -0.000000347 0.000045607 6 1 0.000008588 0.000013490 -0.000010277 7 1 0.000008774 -0.000013579 -0.000010223 8 1 0.000014006 -0.000000020 -0.000010517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086213 RMS 0.000027666 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000040( 1) 0.000001( 9) 0.000086( 17) 2 O -0.000003( 2) -0.000001( 10) -0.000069( 18) 3 O -0.000009( 3) 0.000000( 11) -0.000034( 19) 4 Cl 0.000008( 4) 0.000000( 12) 0.000003( 20) 5 C 0.000012( 5) 0.000000( 13) 0.000046( 21) 6 H 0.000009( 6) 0.000013( 14) -0.000010( 22) 7 H 0.000009( 7) -0.000014( 15) -0.000010( 23) 8 H 0.000014( 8) 0.000000( 16) -0.000011( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000086213 RMS 0.000027666 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 --- 0.00161 0.01059 0.01617 0.03445 0.04712 Eigenvalues --- 0.07272 0.10367 0.10496 0.17247 0.19118 Eigenvalues --- 0.26569 0.26621 0.38417 0.55604 0.73895 Eigenvalues --- 0.74710 0.86672 1.77941 Angle between quadratic step and forces= 69.17 degrees. Linear search not attempted -- first point. TrRot= -0.000086 0.000002 -0.000024 0.000001 0.000031 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.95879 -0.00004 0.00000 -0.00014 -0.00017 -0.95896 Y1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Z1 1.63732 0.00009 0.00000 0.00021 0.00022 1.63754 X2 -1.05688 0.00000 0.00000 0.00001 0.00004 -1.05684 Y2 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 Z2 3.90600 -0.00007 0.00000 0.00012 0.00013 3.90612 X3 1.48765 -0.00001 0.00000 -0.00016 -0.00022 1.48743 Y3 -0.00008 0.00000 0.00000 0.00001 0.00002 -0.00007 Z3 0.69100 -0.00003 0.00000 -0.00014 -0.00021 0.69079 X4 1.90970 0.00001 0.00000 -0.00012 -0.00028 1.90942 Y4 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 Z4 -2.58293 0.00000 0.00000 -0.00008 -0.00016 -2.58308 X5 -3.16791 0.00001 0.00000 0.00014 0.00005 -3.16786 Y5 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 Z5 -0.15267 0.00005 0.00000 0.00013 0.00020 -0.15247 X6 -3.12995 0.00001 0.00000 0.00048 0.00036 -3.12959 Y6 -1.66704 0.00001 0.00000 0.00014 0.00014 -1.66690 Z6 -1.37546 -0.00001 0.00000 -0.00004 0.00003 -1.37543 X7 -3.12984 0.00001 0.00000 0.00050 0.00037 -3.12946 Y7 1.66737 -0.00001 0.00000 -0.00017 -0.00017 1.66720 Z7 -1.37535 -0.00001 0.00000 -0.00009 -0.00001 -1.37536 X8 -4.89114 0.00001 0.00000 -0.00009 -0.00014 -4.89129 Y8 0.00015 0.00000 0.00000 0.00003 0.00002 0.00017 Z8 0.97666 -0.00001 0.00000 -0.00032 -0.00019 0.97647 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-2.103007D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H3Cl1O2|PCUSER|14-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Acetyl chloride||0,1|C,-0.5073 672434,0.0000000445,0.8664338135|O,-0.5592751404,-0.0000087921,2.06696 51174|O,0.7872311572,-0.0000446228,0.365661546|Cl,1.0105689863,-0.0000 133577,-1.3668252087|C,-1.6763837238,0.0000666838,-0.0807920403|H,-1.6 562967201,-0.8821595897,-0.7278606749|H,-1.6562381883,0.8823348294,-0. 7278025008|H,-2.588280191,0.0000787909,0.5168277764||Version=x86-Win32 -G03RevB.04|State=1-A|HF=-688.6040634|RMSD=4.984e-009|RMSF=2.767e-005| Dipole=-0.7235621,0.0000455,-1.0380918|DipoleDeriv=1.620942,-0.0000423 ,-0.6428779,-0.0000542,0.3137986,0.0000126,-0.0583782,-0.0000127,1.284 8785,-0.7027195,0.0000108,0.2437164,0.0000147,-0.2963313,-0.0000006,0. 1628622,0.000008,-1.1635687,-0.8433102,0.0000182,0.4627193,0.000029,-0 .2097821,-0.0000267,-0.2028369,-0.0000007,0.1710239,-0.0257517,0.00000 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001052|||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 12 minutes 29.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 16:42:47 2010.