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= 1172. 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 13-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; ---------------- Ketene (CH2=C=O) ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00008 -0.00004 -1.21373 C 0.00001 0.00001 0.10105 O 0.00009 0.00001 1.2726 H -0.80672 -0.48139 -1.75229 H 0.80639 0.48146 -1.75244 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 -0.000076 -0.000037 -1.213731 2 6 0 0.000007 0.000011 0.101052 3 8 0 0.000093 0.000011 1.272601 4 1 0 -0.806723 -0.481393 -1.752294 5 1 0 0.806390 0.481463 -1.752439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314783 0.000000 3 O 2.486332 1.171549 0.000000 4 H 1.082790 2.077849 3.167443 0.000000 5 H 1.082790 2.077854 3.167456 1.878624 0.000000 Stoichiometry C2H2O Framework group C1[X(C2H2O)] Deg. of freedom 9 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 1.213731 0.000000 -0.000029 2 6 0 -0.101052 -0.000005 0.000009 3 8 0 -1.272601 0.000001 0.000000 4 1 0 1.752358 0.939318 0.000063 5 1 0 1.752375 -0.939306 0.000063 --------------------------------------------------------------------- Rotational constants (GHZ): 284.1727459 10.1876330 9.8350452 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.293619299446 0.000000000000 -0.000055657594 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 2.293619299446 0.000000000000 -0.000055657594 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 2.293619299446 0.000000000000 -0.000055657594 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.293619299446 0.000000000000 -0.000055657594 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.190960641322 -0.000008872355 0.000016245598 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 -0.190960641322 -0.000008872355 0.000016245598 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 -0.190960641322 -0.000008872355 0.000016245598 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.190960641322 -0.000008872355 0.000016245598 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -2.404867155937 0.000002631947 0.000000000000 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 -2.404867155937 0.000002631947 0.000000000000 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 -2.404867155937 0.000002631947 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -2.404867155937 0.000002631947 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 3.311477020160 1.775053086341 0.000118365331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 3.311477020160 1.775053086341 0.000118365331 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.311508278594 -1.775031325340 0.000118365968 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.311508278594 -1.775031325340 0.000118365968 0.1612777588D+00 0.1000000000D+01 There are 49 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2620163026 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1307439. 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) = -152.598471231 A.U. after 12 cycles Convg = 0.6492D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 49 NOA= 11 NOB= 11 NVA= 38 NVB= 38 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1181574. There are 18 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 7 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 86 with in-core refinement. Isotropic polarizability for W= 0.000000 20.48 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21611 -10.31364 -10.19599 -1.11239 -0.77452 Alpha occ. eigenvalues -- -0.53849 -0.48499 -0.48286 -0.44448 -0.40334 Alpha occ. eigenvalues -- -0.24050 Alpha virt. eigenvalues -- -0.03598 0.06569 0.10782 0.19822 0.19860 Alpha virt. eigenvalues -- 0.30260 0.51372 0.52563 0.54251 0.61737 Alpha virt. eigenvalues -- 0.63630 0.77251 0.77594 0.85697 0.91579 Alpha virt. eigenvalues -- 0.98518 1.03268 1.05523 1.12570 1.39153 Alpha virt. eigenvalues -- 1.44223 1.48369 1.62555 1.68137 1.68572 Alpha virt. eigenvalues -- 1.89250 1.98462 2.02370 2.16258 2.18009 Alpha virt. eigenvalues -- 2.28493 2.84788 2.90031 2.92470 3.15755 Alpha virt. eigenvalues -- 4.08259 4.21306 4.66134 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21611 -10.31364 -10.19599 -1.11239 -0.77452 1 1 C 1S 0.00005 0.00388 0.99268 -0.00836 -0.18082 2 2S 0.00011 -0.00070 0.04951 0.01803 0.34363 3 2PX -0.00047 0.00079 -0.00084 -0.01360 -0.12270 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 6 3S -0.00490 0.01286 -0.01330 -0.07116 0.26782 7 3PX 0.00164 -0.00546 0.00152 0.03132 -0.01421 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00076 -0.00087 -0.00901 0.00228 0.01014 11 4YY -0.00002 -0.00013 -0.00951 0.00003 0.00172 12 4ZZ 0.00004 -0.00024 -0.00984 -0.00052 -0.02076 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00015 0.99295 -0.00448 -0.11918 -0.12007 17 2S 0.00004 0.04991 -0.00067 0.22262 0.24697 18 2PX 0.00011 -0.00152 -0.00068 -0.20422 0.25367 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00156 -0.00974 0.00531 0.09559 0.14211 22 3PX 0.00712 -0.01313 0.00189 0.09794 0.03065 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00208 -0.00677 -0.00058 0.02576 0.00026 26 4YY -0.00023 -0.00990 -0.00019 -0.02234 -0.00850 27 4ZZ -0.00024 -0.00989 -0.00008 -0.02471 -0.01060 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.99263 0.00006 0.00003 -0.20061 0.04317 32 2S 0.02524 0.00165 0.00017 0.42962 -0.10110 33 2PX 0.00157 -0.00037 0.00008 0.17517 0.00987 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.01814 -0.01355 -0.00061 0.43693 -0.09405 37 3PX 0.00280 -0.00493 -0.00033 0.06170 0.02375 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00747 -0.00011 0.00012 0.00819 0.00574 41 4YY -0.00859 0.00128 0.00008 -0.01049 -0.00094 42 4ZZ -0.00858 0.00127 0.00007 -0.01373 -0.00049 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00007 -0.00026 -0.00029 0.00323 0.09541 47 2S 0.00007 0.00029 0.00207 -0.00269 0.01972 48 5 H 1S 0.00007 -0.00026 -0.00029 0.00323 0.09541 49 2S 0.00007 0.00029 0.00207 -0.00269 0.01972 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.53849 -0.48499 -0.48286 -0.44448 -0.40334 1 1 C 1S 0.07602 -0.02722 0.00000 0.00001 0.00000 2 2S -0.15161 0.06092 0.00001 -0.00001 0.00000 3 2PX -0.25223 0.32087 0.00003 -0.00002 0.00000 4 2PY 0.00000 -0.00003 0.34789 0.00000 -0.28338 5 2PZ -0.00002 0.00002 0.00000 0.12662 0.00000 6 3S -0.20635 -0.03253 0.00000 0.00000 0.00000 7 3PX -0.06608 0.15522 0.00002 -0.00002 0.00000 8 3PY 0.00000 -0.00001 0.12620 0.00000 -0.14373 9 3PZ -0.00001 0.00001 0.00000 0.05637 0.00000 10 4XX 0.01554 -0.00850 0.00000 0.00000 0.00000 11 4YY -0.01831 0.01956 0.00000 0.00000 0.00000 12 4ZZ 0.00675 -0.00058 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00334 0.00000 -0.01985 14 4XZ 0.00000 0.00000 0.00000 -0.01304 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.12512 0.01204 0.00000 -0.00001 0.00000 17 2S 0.27827 -0.02443 0.00000 0.00001 0.00000 18 2PX -0.03298 -0.35787 -0.00004 0.00002 0.00000 19 2PY 0.00000 -0.00003 0.29420 0.00000 0.19399 20 2PZ -0.00001 0.00003 0.00000 0.36807 0.00000 21 3S 0.21912 0.00478 0.00000 0.00001 0.00000 22 3PX 0.04784 0.06349 0.00001 -0.00001 0.00000 23 3PY 0.00000 -0.00001 0.12600 0.00000 0.11063 24 3PZ 0.00000 0.00001 0.00000 0.16408 0.00000 25 4XX -0.01515 0.00267 0.00000 0.00000 0.00000 26 4YY -0.01069 -0.00457 0.00000 0.00000 0.00000 27 4ZZ -0.01220 -0.00551 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00440 0.00000 -0.03817 29 4XZ 0.00000 0.00000 0.00000 -0.02207 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.09050 0.06137 0.00001 0.00000 0.00000 32 2S -0.20592 -0.14061 -0.00001 0.00000 0.00000 33 2PX 0.34051 0.40545 0.00004 -0.00002 0.00000 34 2PY 0.00000 -0.00003 0.29266 0.00000 0.46454 35 2PZ 0.00000 0.00003 0.00000 0.50202 0.00000 36 3S -0.31246 -0.21181 -0.00002 0.00000 0.00000 37 3PX 0.17931 0.20580 0.00002 -0.00001 0.00000 38 3PY 0.00000 -0.00002 0.16429 0.00000 0.29282 39 3PZ 0.00000 0.00002 0.00000 0.29526 0.00000 40 4XX 0.02925 0.02162 0.00000 0.00000 0.00000 41 4YY -0.00425 -0.00537 0.00000 0.00000 0.00000 42 4ZZ -0.00311 -0.00443 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.02252 0.00000 0.02713 44 4XZ 0.00000 0.00000 0.00000 0.03295 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.13968 0.12943 0.16862 -0.00001 -0.16888 47 2S -0.08099 0.08805 0.11647 -0.00001 -0.13220 48 5 H 1S -0.13968 0.12946 -0.16860 -0.00001 0.16887 49 2S -0.08099 0.08808 -0.11645 -0.00001 0.13220 11 12 13 14 15 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.24050 -0.03598 0.06569 0.10782 0.19822 1 1 C 1S 0.00001 0.00000 -0.00002 -0.14106 0.00601 2 2S -0.00003 0.00000 0.00003 0.28868 0.14400 3 2PX -0.00001 0.00000 0.00005 0.05868 -0.42462 4 2PY 0.00000 0.00694 0.00000 0.00000 -0.00101 5 2PZ 0.45145 0.00000 -0.35736 0.00006 -0.00004 6 3S -0.00002 0.00001 0.00013 1.28536 -1.60890 7 3PX -0.00002 0.00000 0.00013 0.73993 -0.29588 8 3PY 0.00000 0.23815 0.00000 0.00000 -0.00334 9 3PZ 0.37606 0.00000 -0.58564 0.00015 -0.00013 10 4XX 0.00000 0.00000 0.00000 -0.00278 0.00269 11 4YY 0.00000 0.00000 0.00000 -0.00533 0.02193 12 4ZZ 0.00000 0.00000 0.00000 -0.00292 0.00791 13 4XY 0.00000 -0.04452 0.00000 0.00000 -0.00002 14 4XZ -0.01525 0.00000 -0.03404 0.00000 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.04165 0.06896 17 2S 0.00001 0.00000 -0.00001 -0.02117 -0.02579 18 2PX 0.00001 0.00000 -0.00001 0.01761 0.10151 19 2PY 0.00000 0.53862 0.00000 0.00000 0.00028 20 2PZ 0.23098 0.00000 0.54912 -0.00004 0.00005 21 3S 0.00000 -0.00001 0.00012 -0.61653 -1.67251 22 3PX -0.00001 0.00000 0.00006 0.79784 1.65530 23 3PY 0.00000 0.45060 0.00000 0.00000 0.00140 24 3PZ 0.12814 0.00000 0.65457 -0.00009 0.00008 25 4XX 0.00000 0.00000 0.00000 0.03023 0.03779 26 4YY 0.00000 0.00000 0.00000 -0.01845 -0.01428 27 4ZZ 0.00000 0.00000 0.00000 -0.00083 -0.02186 28 4XY 0.00000 0.02719 0.00000 0.00000 -0.00004 29 4XZ 0.04529 0.00000 0.00088 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 -0.05075 -0.10357 32 2S 0.00000 0.00000 -0.00001 0.04274 0.11307 33 2PX 0.00000 0.00000 -0.00001 0.11984 0.20474 34 2PY 0.00000 -0.39957 0.00000 0.00000 -0.00028 35 2PZ -0.35822 0.00000 -0.32684 0.00002 -0.00002 36 3S 0.00000 0.00000 0.00001 0.92226 1.95050 37 3PX 0.00000 0.00000 -0.00001 0.35996 0.77777 38 3PY 0.00000 -0.38984 0.00000 0.00000 -0.00049 39 3PZ -0.28256 0.00000 -0.37520 0.00004 -0.00003 40 4XX 0.00000 0.00000 0.00000 -0.01029 -0.00642 41 4YY 0.00000 0.00000 0.00000 -0.03463 -0.06005 42 4ZZ 0.00000 0.00000 0.00000 -0.03229 -0.06104 43 4XY 0.00000 0.00808 0.00000 0.00000 0.00000 44 4XZ -0.00685 0.00000 0.01492 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00001 -0.13913 -0.00003 -0.06079 0.05576 47 2S 0.00000 -0.43317 -0.00013 -1.24683 0.71783 48 5 H 1S 0.00001 0.13913 -0.00003 -0.06079 0.05583 49 2S 0.00000 0.43316 -0.00013 -1.24684 0.71080 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.19860 0.30260 0.51372 0.52563 0.54251 1 1 C 1S 0.00001 -0.09400 0.00000 0.00000 0.01902 2 2S 0.00030 -0.06952 0.00002 0.00000 -0.19683 3 2PX -0.00088 0.03228 0.00000 0.00000 0.55923 4 2PY 0.48245 0.00001 0.00000 -0.08959 0.00001 5 2PZ 0.00000 -0.00002 -0.65063 0.00000 -0.00003 6 3S -0.00337 4.41357 0.00006 -0.00001 -1.91086 7 3PX -0.00061 -3.33455 0.00005 -0.00002 -0.13368 8 3PY 1.61049 0.00000 0.00000 0.24533 -0.00001 9 3PZ 0.00000 0.00006 0.43820 0.00000 -0.00002 10 4XX 0.00001 -0.04350 0.00001 0.00000 0.02138 11 4YY 0.00005 0.02813 -0.00001 0.00000 0.03227 12 4ZZ 0.00002 -0.01821 0.00000 0.00000 -0.00796 13 4XY 0.00832 0.00000 0.00000 0.00891 0.00000 14 4XZ 0.00000 0.00000 0.04328 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 16 2 C 1S 0.00014 0.11433 0.00000 0.00000 -0.10534 17 2S -0.00005 -0.27034 0.00000 0.00001 0.11242 18 2PX 0.00021 -0.25006 0.00000 0.00000 -0.36081 19 2PY -0.13802 0.00000 0.00000 -0.98726 0.00001 20 2PZ 0.00000 0.00001 -0.73976 0.00000 0.00001 21 3S -0.00347 -3.15521 0.00001 -0.00002 -0.14899 22 3PX 0.00347 -3.91205 0.00000 0.00001 2.92291 23 3PY -0.67733 -0.00001 0.00000 1.14349 -0.00001 24 3PZ 0.00000 0.00011 0.90312 0.00000 -0.00003 25 4XX 0.00008 0.01595 -0.00001 0.00000 -0.24956 26 4YY -0.00003 -0.00320 0.00000 0.00000 0.06829 27 4ZZ -0.00005 -0.00855 0.00000 0.00000 0.05676 28 4XY 0.01853 0.00000 0.00000 0.01426 0.00000 29 4XZ 0.00000 0.00000 -0.03513 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.00022 0.05078 0.00000 0.00000 -0.03333 32 2S 0.00023 0.13222 0.00000 0.00000 0.00083 33 2PX 0.00042 0.14404 0.00000 0.00000 -0.39323 34 2PY 0.13541 0.00000 0.00000 -0.09415 0.00000 35 2PZ 0.00000 -0.00001 -0.12074 0.00000 0.00001 36 3S 0.00408 -2.09761 -0.00001 0.00001 1.89354 37 3PX 0.00162 -0.42869 0.00000 0.00000 0.66033 38 3PY 0.23512 0.00001 0.00000 -0.07122 -0.00001 39 3PZ 0.00000 -0.00004 -0.06621 0.00000 0.00001 40 4XX -0.00001 0.04077 0.00000 0.00000 0.17248 41 4YY -0.00013 0.08149 0.00000 0.00000 -0.06002 42 4ZZ -0.00013 0.08037 0.00000 0.00000 -0.05915 43 4XY -0.00160 0.00000 0.00000 -0.07393 0.00000 44 4XZ 0.00000 0.00000 -0.04975 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.01902 0.05989 -0.00002 -0.12716 0.11734 47 2S -1.69216 0.23911 -0.00004 -0.25210 0.07571 48 5 H 1S -0.01879 0.05989 -0.00002 0.12717 0.11734 49 2S 1.69513 0.23914 -0.00004 0.25211 0.07571 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.61737 0.63630 0.77251 0.77594 0.85697 1 1 C 1S 0.00001 -0.07443 0.02161 0.00000 0.00000 2 2S 0.00016 -0.55627 -0.05668 0.00000 -0.00001 3 2PX 0.00003 -0.16788 0.29941 -0.00003 0.00000 4 2PY 0.00000 0.00000 -0.00006 -0.70651 -0.89888 5 2PZ -0.83444 -0.00018 -0.00001 0.00000 0.00000 6 3S 0.00003 0.37155 -0.34328 0.00006 0.00002 7 3PX -0.00016 0.86300 -0.14804 -0.00002 0.00001 8 3PY 0.00000 -0.00001 0.00024 2.62126 1.65690 9 3PZ 1.28475 0.00040 0.00000 0.00000 0.00000 10 4XX 0.00004 -0.15350 0.10681 -0.00001 0.00000 11 4YY 0.00003 -0.13895 -0.01845 0.00000 0.00000 12 4ZZ -0.00002 0.09297 -0.02573 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00001 -0.12301 0.19956 14 4XZ 0.01200 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00002 16 2 C 1S -0.00001 0.03045 -0.01749 0.00000 0.00000 17 2S 0.00021 -0.73895 -0.85847 0.00007 -0.00001 18 2PX 0.00010 -0.35015 0.79619 -0.00008 0.00000 19 2PY 0.00000 -0.00001 0.00001 0.09824 0.06706 20 2PZ 0.62170 0.00016 0.00001 0.00000 0.00000 21 3S -0.00033 1.29260 0.20078 -0.00005 0.00001 22 3PX -0.00041 1.14218 0.04853 0.00000 0.00001 23 3PY 0.00000 0.00002 -0.00009 -0.96998 -0.28367 24 3PZ -1.17312 -0.00037 -0.00001 0.00000 0.00000 25 4XX 0.00000 0.02376 -0.17571 0.00001 0.00000 26 4YY 0.00002 -0.06835 -0.01705 0.00000 0.00000 27 4ZZ 0.00001 -0.02646 -0.02360 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.00232 -0.12885 29 4XZ -0.06757 -0.00001 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 31 3 O 1S 0.00001 -0.01278 -0.04867 0.00000 0.00000 32 2S -0.00004 0.12977 0.45834 -0.00004 0.00000 33 2PX 0.00000 0.02589 -0.17488 0.00001 0.00000 34 2PY 0.00000 -0.00001 0.00004 0.48738 -0.17367 35 2PZ 0.14207 0.00007 0.00001 0.00000 0.00000 36 3S -0.00012 0.15654 -0.04758 0.00000 0.00001 37 3PX -0.00003 -0.01775 1.23899 -0.00010 0.00001 38 3PY 0.00000 0.00000 -0.00003 -0.24853 0.17309 39 3PZ 0.06394 0.00001 0.00000 0.00000 0.00000 40 4XX -0.00001 0.01477 0.05736 0.00000 0.00000 41 4YY -0.00001 0.03123 0.16572 -0.00001 0.00000 42 4ZZ -0.00001 0.03439 0.16051 -0.00001 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.02094 0.03060 44 4XZ 0.04593 0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00012 -0.55196 0.00603 -0.35880 0.65522 47 2S -0.00002 -0.13327 0.08795 -1.00977 -1.53176 48 5 H 1S 0.00012 -0.55196 0.00611 0.35879 -0.65520 49 2S -0.00002 -0.13328 0.08812 1.00977 1.53172 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.91579 0.98518 1.03268 1.05523 1.12570 1 1 C 1S 0.01999 -0.00001 -0.03659 0.00000 -0.05937 2 2S -0.96295 0.00003 1.03924 0.00000 -1.32653 3 2PX -0.73307 -0.00006 -0.58088 0.00002 -0.02779 4 2PY 0.00001 0.00000 -0.00001 -0.30165 -0.00001 5 2PZ -0.00005 -0.06200 0.00005 0.00000 0.00001 6 3S 1.73360 0.00025 -0.53872 -0.00017 7.45875 7 3PX 1.26678 -0.00008 -0.06515 0.00005 -2.96005 8 3PY -0.00003 0.00000 0.00003 1.72443 0.00004 9 3PZ 0.00011 0.39372 -0.00008 0.00000 0.00011 10 4XX -0.15474 0.00001 0.00171 0.00000 0.05321 11 4YY 0.10440 -0.00002 0.05469 0.00000 -0.23684 12 4ZZ -0.10161 0.00002 0.09595 0.00000 0.05695 13 4XY -0.00001 0.00000 0.00000 -0.12171 0.00000 14 4XZ 0.00002 0.07016 0.00000 0.00000 -0.00001 15 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 16 2 C 1S -0.00959 0.00000 -0.01909 0.00000 0.00704 17 2S -0.43557 0.00003 -0.00317 -0.00003 1.25455 18 2PX -0.23136 -0.00004 -0.51935 0.00001 0.36085 19 2PY 0.00000 0.00000 0.00001 0.22243 0.00001 20 2PZ 0.00001 0.21881 -0.00002 0.00000 -0.00002 21 3S 1.04888 -0.00022 -0.20636 0.00016 -6.79811 22 3PX 0.39851 -0.00024 -1.01031 0.00014 -4.12776 23 3PY 0.00001 0.00000 -0.00004 -1.45436 -0.00006 24 3PZ -0.00003 -0.91329 0.00012 0.00000 0.00015 25 4XX -0.01404 -0.00002 -0.11743 0.00001 -0.18046 26 4YY -0.02712 0.00001 0.04457 0.00000 0.06347 27 4ZZ 0.01018 0.00001 0.02059 -0.00001 0.16154 28 4XY 0.00000 0.00000 0.00001 0.17583 0.00001 29 4XZ -0.00002 0.05600 -0.00003 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 31 3 O 1S 0.00672 0.00001 0.04854 0.00000 0.00612 32 2S 0.08032 0.00001 -0.07578 0.00001 -0.27766 33 2PX -0.18170 -0.00008 -0.72603 0.00003 -0.25968 34 2PY 0.00000 0.00000 -0.00003 -0.74666 -0.00002 35 2PZ -0.00002 -0.91063 0.00008 0.00000 0.00004 36 3S -0.22052 -0.00014 -0.82556 0.00003 -0.13929 37 3PX 0.13563 0.00007 0.52196 -0.00003 0.72261 38 3PY 0.00000 0.00000 0.00005 1.43142 0.00005 39 3PZ 0.00001 1.37767 -0.00016 0.00000 -0.00009 40 4XX 0.04554 0.00003 0.17294 -0.00001 -0.00016 41 4YY 0.03060 0.00001 0.02993 0.00000 -0.06713 42 4ZZ 0.04287 0.00001 0.02198 0.00000 -0.04693 43 4XY 0.00000 0.00000 -0.00001 -0.12708 -0.00001 44 4XZ 0.00000 -0.03846 0.00002 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 H 1S 0.59441 -0.00005 -0.16514 -0.26729 -0.19840 47 2S -1.35593 0.00003 0.42270 -0.55260 -0.13911 48 5 H 1S 0.59443 -0.00005 -0.16513 0.26731 -0.19839 49 2S -1.35598 0.00003 0.42272 0.55259 -0.13908 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.39153 1.44223 1.48369 1.62555 1.68137 1 1 C 1S 0.00000 0.00000 -0.01423 0.00000 0.01988 2 2S 0.00002 0.00000 -0.21796 0.00000 0.26441 3 2PX -0.00005 0.00000 -0.01394 -0.00001 0.04979 4 2PY 0.00000 -0.00008 0.00000 0.12010 0.00000 5 2PZ -0.20732 0.00000 0.00001 0.00000 0.00001 6 3S -0.00010 0.00000 0.66385 0.00007 -5.03482 7 3PX 0.00008 0.00000 0.00766 -0.00005 2.05811 8 3PY 0.00000 0.00008 0.00000 1.31285 0.00004 9 3PZ 0.14197 0.00000 0.00003 0.00000 -0.00011 10 4XX -0.00004 0.00000 -0.00586 0.00000 -0.15342 11 4YY 0.00006 0.00000 0.15083 0.00000 0.25062 12 4ZZ -0.00001 0.00000 -0.13964 0.00001 0.01052 13 4XY 0.00000 -0.00008 0.00000 0.19075 -0.00001 14 4XZ -0.48399 0.00000 0.00003 0.00000 0.00003 15 4YZ 0.00000 0.44432 0.00000 -0.00077 0.00000 16 2 C 1S 0.00000 0.00000 0.00166 0.00000 -0.03141 17 2S -0.00003 0.00000 0.02255 0.00001 -0.91903 18 2PX -0.00002 0.00000 0.02053 0.00000 0.03596 19 2PY 0.00000 0.00003 0.00000 -0.09268 0.00000 20 2PZ 0.05760 0.00000 -0.00001 0.00000 0.00000 21 3S -0.00002 0.00000 -0.53437 -0.00007 0.85699 22 3PX 0.00014 0.00000 0.06071 -0.00006 5.99887 23 3PY 0.00000 -0.00004 0.00000 -0.71889 -0.00002 24 3PZ -0.20553 0.00000 0.00001 0.00000 -0.00005 25 4XX 0.00000 0.00000 -0.02684 0.00000 -0.19263 26 4YY 0.00006 0.00000 0.67236 0.00000 0.18044 27 4ZZ -0.00005 0.00000 -0.62442 0.00000 0.26419 28 4XY 0.00000 0.00015 0.00000 -0.60295 0.00000 29 4XZ 0.54687 0.00000 -0.00006 0.00000 -0.00004 30 4YZ 0.00001 0.70590 0.00000 0.00038 0.00000 31 3 O 1S 0.00000 0.00000 -0.00813 0.00000 -0.11084 32 2S -0.00010 0.00000 -0.15898 0.00000 -1.80988 33 2PX -0.00004 0.00000 -0.01005 -0.00001 0.05031 34 2PY 0.00000 0.00004 0.00000 -0.29795 0.00000 35 2PZ 0.10832 0.00000 -0.00002 0.00000 -0.00002 36 3S 0.00028 0.00000 0.50277 -0.00002 7.05202 37 3PX 0.00010 0.00000 0.17329 0.00001 1.65603 38 3PY 0.00000 0.00003 0.00000 0.37019 -0.00001 39 3PZ 0.18065 0.00000 -0.00001 0.00000 0.00005 40 4XX -0.00003 0.00000 -0.05568 0.00001 -0.68260 41 4YY 0.00001 0.00000 0.42745 -0.00001 -0.31289 42 4ZZ -0.00005 0.00000 -0.47481 0.00000 -0.13371 43 4XY 0.00000 -0.00012 0.00001 0.50315 0.00000 44 4XZ -0.38094 0.00001 0.00005 0.00000 0.00001 45 4YZ 0.00001 0.41150 0.00000 0.00065 0.00000 46 4 H 1S 0.00002 0.00006 -0.11050 -0.49853 -0.00441 47 2S -0.00003 -0.00008 -0.13852 -0.36856 0.01554 48 5 H 1S 0.00002 -0.00006 -0.11050 0.49853 -0.00440 49 2S -0.00003 0.00008 -0.13851 0.36857 0.01556 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.68572 1.89250 1.98462 2.02370 2.16258 1 1 C 1S 0.00000 -0.02926 0.00000 0.00000 -0.00001 2 2S 0.00000 -0.26060 0.00000 0.00002 -0.00008 3 2PX 0.00000 0.00210 0.00000 -0.00002 0.00000 4 2PY 0.00008 0.00000 -0.00003 0.00000 0.16669 5 2PZ 0.00000 0.00000 0.00000 0.01873 0.00000 6 3S 0.00000 1.79698 0.00000 0.00016 0.00044 7 3PX 0.00000 -0.45654 0.00000 -0.00009 -0.00014 8 3PY 0.00170 0.00000 0.00011 0.00000 0.25136 9 3PZ 0.00000 0.00011 -0.00002 -0.32741 0.00000 10 4XX 0.00000 0.04941 0.00000 0.00002 0.00008 11 4YY 0.00000 0.31790 0.00000 -0.00003 0.00011 12 4ZZ 0.00000 -0.38538 0.00000 0.00002 -0.00021 13 4XY 0.00010 0.00000 -0.00017 0.00000 0.86283 14 4XZ 0.00000 -0.00012 0.00005 0.79985 0.00000 15 4YZ 0.81347 0.00000 0.38497 -0.00002 0.00020 16 2 C 1S 0.00000 0.00497 0.00000 0.00001 -0.00001 17 2S 0.00000 0.22183 0.00000 0.00005 0.00002 18 2PX 0.00000 0.00394 0.00000 0.00002 -0.00004 19 2PY -0.00013 0.00000 -0.00008 0.00000 0.37176 20 2PZ 0.00000 -0.00005 0.00002 0.34783 0.00000 21 3S 0.00000 -0.85604 0.00000 -0.00015 -0.00030 22 3PX 0.00000 -1.18325 0.00000 -0.00018 -0.00014 23 3PY -0.00094 0.00000 -0.00009 0.00000 0.05865 24 3PZ 0.00000 -0.00006 0.00003 0.44159 0.00000 25 4XX 0.00000 0.00762 0.00000 -0.00002 0.00000 26 4YY 0.00000 0.40642 0.00000 0.00014 -0.00010 27 4ZZ 0.00000 -0.48208 0.00000 -0.00012 0.00004 28 4XY -0.00064 0.00000 -0.00002 0.00000 -0.22919 29 4XZ 0.00000 -0.00004 0.00000 0.08801 0.00000 30 4YZ -0.15617 0.00000 -0.71066 0.00005 -0.00015 31 3 O 1S 0.00000 0.01027 0.00000 0.00000 0.00000 32 2S 0.00000 0.16707 0.00000 0.00004 -0.00005 33 2PX 0.00000 -0.03653 0.00000 0.00001 -0.00003 34 2PY -0.00034 0.00000 -0.00004 0.00000 0.04514 35 2PZ 0.00000 -0.00003 0.00001 0.16026 0.00000 36 3S 0.00000 -0.81326 0.00000 -0.00012 0.00004 37 3PX 0.00000 -0.11002 0.00000 -0.00002 0.00005 38 3PY 0.00050 0.00000 0.00008 0.00000 -0.25151 39 3PZ 0.00000 0.00005 -0.00002 -0.39881 0.00000 40 4XX 0.00000 0.07199 0.00000 0.00001 0.00000 41 4YY 0.00000 -0.69862 0.00000 -0.00011 0.00005 42 4ZZ 0.00000 0.70967 0.00000 0.00011 -0.00005 43 4XY 0.00060 0.00000 0.00015 0.00000 -0.70976 44 4XZ -0.00001 0.00009 -0.00004 -0.72650 0.00000 45 4YZ -0.55767 0.00000 0.73487 -0.00004 0.00009 46 4 H 1S -0.00058 -0.24886 0.00003 -0.00002 -0.50491 47 2S -0.00052 -0.08343 -0.00006 0.00003 0.07589 48 5 H 1S 0.00058 -0.24886 -0.00003 -0.00002 0.50474 49 2S 0.00052 -0.08343 0.00006 0.00003 -0.07591 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.18009 2.28493 2.84788 2.90031 2.92470 1 1 C 1S -0.06907 -0.02462 0.00000 0.03986 0.00000 2 2S -0.37180 -0.06698 0.00001 -0.33139 -0.00002 3 2PX 0.01408 -0.12619 0.00000 0.23200 0.00001 4 2PY -0.00003 0.00000 0.00000 0.00001 -0.13951 5 2PZ 0.00002 -0.00001 -0.19013 0.00000 0.00000 6 3S 2.36514 -0.85805 -0.00003 -1.76803 -0.00005 7 3PX -0.74132 -0.14653 0.00003 0.71922 0.00001 8 3PY -0.00003 0.00001 0.00000 0.00000 0.39037 9 3PZ 0.00006 -0.00005 -0.03972 -0.00004 0.00000 10 4XX 0.38169 0.95723 0.00002 -0.14381 -0.00001 11 4YY 0.52347 -0.87440 0.00004 0.23870 0.00002 12 4ZZ -1.01642 -0.16510 -0.00006 0.25857 0.00001 13 4XY -0.00018 0.00000 0.00000 -0.00004 0.80974 14 4XZ 0.00006 -0.00005 0.60600 0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 16 2 C 1S -0.02329 -0.06249 -0.00001 -0.15388 -0.00001 17 2S 0.14536 -0.69205 0.00000 -1.26893 -0.00005 18 2PX -0.18779 -0.56683 0.00001 1.33560 0.00006 19 2PY -0.00008 -0.00001 0.00000 0.00000 -0.10092 20 2PZ 0.00006 0.00001 -0.15996 0.00001 0.00000 21 3S -1.53385 -0.12533 0.00001 0.06983 -0.00002 22 3PX -0.97145 1.79944 0.00004 2.17347 0.00007 23 3PY -0.00003 0.00000 0.00000 0.00001 -0.34086 24 3PZ 0.00004 0.00001 -0.12464 -0.00001 0.00000 25 4XX 0.00704 0.00812 0.00004 -0.13412 -0.00001 26 4YY -0.51893 -0.05378 -0.00003 -0.14748 0.00000 27 4ZZ 0.20444 -0.32620 -0.00003 -0.15224 0.00000 28 4XY 0.00004 0.00000 0.00000 -0.00004 1.13103 29 4XZ -0.00003 0.00002 1.19000 -0.00005 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 31 3 O 1S 0.00860 0.00520 0.00000 -0.00025 0.00000 32 2S -0.16395 -0.80583 -0.00005 -1.10668 -0.00004 33 2PX -0.14626 -0.19593 -0.00003 0.07772 0.00001 34 2PY -0.00001 0.00000 0.00000 0.00000 0.07151 35 2PZ 0.00001 0.00000 0.09914 -0.00001 0.00000 36 3S -0.05585 2.11684 0.00007 3.42938 0.00014 37 3PX 0.19371 0.66870 0.00004 1.85702 0.00008 38 3PY 0.00006 0.00000 0.00000 -0.00003 0.45903 39 3PZ -0.00005 0.00001 0.38852 0.00001 0.00000 40 4XX 0.05453 0.00059 0.00000 1.42602 0.00007 41 4YY 0.20285 -0.08484 0.00000 -0.48801 -0.00003 42 4ZZ -0.25432 0.06322 0.00001 -0.48769 -0.00002 43 4XY 0.00015 0.00001 0.00000 -0.00004 0.84912 44 4XZ -0.00010 0.00001 0.89829 -0.00001 0.00000 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00002 46 4 H 1S -0.46041 0.31682 -0.00004 0.00505 -0.32515 47 2S -0.04194 -0.05478 0.00001 -0.00079 -0.03837 48 5 H 1S -0.46061 0.31680 -0.00004 0.00503 0.32516 49 2S -0.04189 -0.05477 0.00001 -0.00079 0.03838 46 47 48 49 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.15755 4.08259 4.21306 4.66134 1 1 C 1S 0.03926 0.31479 -0.34474 0.10039 2 2S -0.23202 -2.19185 2.01629 -0.24116 3 2PX 0.73546 0.34785 0.52065 -0.47718 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00003 0.00000 -0.00003 0.00002 6 3S -2.44700 -2.89104 -0.90595 -4.20594 7 3PX 1.28368 0.66456 0.87484 1.44457 8 3PY 0.00001 0.00001 0.00002 0.00002 9 3PZ -0.00003 -0.00008 -0.00002 -0.00009 10 4XX -0.80595 1.02933 -1.75388 0.90997 11 4YY 0.29825 1.26978 -1.30838 0.19173 12 4ZZ 0.35933 1.26485 -1.23770 0.28561 13 4XY -0.00001 0.00000 0.00000 0.00000 14 4XZ 0.00004 0.00003 0.00003 -0.00002 15 4YZ 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.15903 0.15715 0.03210 -0.48701 17 2S 1.70319 -1.58026 -0.98376 1.54860 18 2PX -0.27548 -0.33077 0.22943 0.12147 19 2PY 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.00001 0.00000 -0.00001 0.00001 21 3S 3.07786 0.05605 -0.80165 0.83573 22 3PX 1.48308 2.44616 3.28741 4.86952 23 3PY 0.00000 -0.00001 -0.00001 -0.00001 24 3PZ -0.00004 -0.00001 -0.00002 -0.00004 25 4XX 1.06347 1.41237 1.27208 -2.48820 26 4YY -1.18408 0.55281 0.17526 -1.34550 27 4ZZ -1.20686 0.57379 0.14478 -1.35443 28 4XY 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00005 0.00000 -0.00003 0.00002 30 4YZ 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.05411 -0.32599 -0.40913 -0.38947 32 2S -0.36127 -0.55865 -0.88260 -0.65287 33 2PX -0.58330 -0.46588 -0.46874 0.29042 34 2PY 0.00001 0.00000 0.00000 0.00000 35 2PZ -0.00002 -0.00001 -0.00001 0.00000 36 3S -0.61410 4.36558 6.32736 7.47605 37 3PX -0.66131 0.66838 1.31497 2.08357 38 3PY 0.00000 0.00000 -0.00001 -0.00002 39 3PZ 0.00000 0.00001 0.00002 0.00005 40 4XX -0.75734 -1.25073 -1.31122 -0.54542 41 4YY 0.41558 -1.05167 -1.36429 -1.39269 42 4ZZ 0.42295 -1.05598 -1.36060 -1.39165 43 4XY 0.00001 0.00000 0.00000 -0.00001 44 4XZ -0.00004 -0.00001 -0.00001 0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.05167 -0.09126 0.16268 0.07100 47 2S -0.08781 0.29133 -0.35372 0.05463 48 5 H 1S 0.05167 -0.09126 0.16269 0.07100 49 2S -0.08781 0.29134 -0.35371 0.05464 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.04942 2 2S -0.05265 0.29510 3 2PX -0.01287 0.03067 0.36364 4 2PY 0.00000 0.00000 0.00000 0.40266 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.43968 6 3S -0.15158 0.23876 0.01948 0.00000 -0.00001 7 3PX -0.01091 0.03047 0.13557 0.00000 -0.00001 8 3PY 0.00000 0.00000 0.00000 0.16927 0.00000 9 3PZ 0.00001 -0.00002 0.00000 0.00000 0.35382 10 4XX -0.01877 0.00042 -0.01583 0.00000 0.00000 11 4YY -0.02336 0.00817 0.02138 0.00000 0.00000 12 4ZZ -0.01096 -0.01738 0.00135 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.01357 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01708 15 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 16 2 C 1S 0.02455 -0.04924 0.10512 0.00000 0.00000 17 2S -0.05034 0.09027 -0.22263 0.00000 0.00001 18 2PX -0.07521 0.13330 -0.26972 0.00000 0.00001 19 2PY 0.00000 0.00000 0.00000 0.09475 0.00000 20 2PZ 0.00001 -0.00002 0.00000 0.00000 0.30176 21 3S -0.00947 0.03580 -0.14496 0.00000 0.00000 22 3PX -0.00524 0.01803 0.00639 0.00000 -0.00001 23 3PY 0.00000 0.00000 0.00000 0.02497 0.00000 24 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.15725 25 4XX -0.00417 0.00597 0.00858 0.00000 0.00000 26 4YY 0.00162 -0.00397 0.00514 0.00000 0.00000 27 4ZZ 0.00246 -0.00514 0.00588 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.01857 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.03530 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.00167 0.00269 -0.01235 0.00000 0.00000 32 2S 0.00608 -0.00866 0.02675 0.00000 0.00000 33 2PX 0.02336 -0.04074 0.08124 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.05965 0.00000 35 2PZ 0.00000 0.00001 0.00000 0.00000 -0.19631 36 3S -0.01059 0.02002 0.03286 0.00000 0.00000 37 3PX 0.00574 -0.01077 0.03410 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.05165 0.00000 39 3PZ 0.00000 0.00001 0.00000 0.00000 -0.18035 40 4XX 0.00130 -0.00198 -0.00251 0.00000 0.00000 41 4YY 0.00034 -0.00039 -0.00078 0.00000 0.00000 42 4ZZ 0.00033 -0.00042 -0.00077 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00029 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00216 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.06343 0.12378 0.13003 0.21303 0.00002 47 2S -0.02008 0.04895 0.09260 0.15595 0.00001 48 5 H 1S -0.06343 0.12378 0.13003 -0.21303 0.00002 49 2S -0.02008 0.04895 0.09260 -0.15595 0.00001 6 7 8 9 10 6 3S 0.24159 7 3PX 0.00491 0.05935 8 3PY 0.00000 0.00000 0.07317 9 3PZ -0.00001 -0.00001 0.00000 0.28920 10 4XX -0.00054 -0.00485 0.00000 0.00000 0.00101 11 4YY 0.00745 0.00842 0.00000 0.00000 -0.00069 12 4ZZ -0.01354 -0.00054 0.00000 0.00000 -0.00003 13 4XY 0.00000 0.00000 0.00655 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.01294 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.02915 0.00537 0.00000 0.00000 -0.00872 17 2S -0.01135 -0.03798 0.00000 0.00001 0.01501 18 2PX 0.20180 -0.12672 0.00000 0.00001 0.00929 19 2PY 0.00000 0.00000 0.01849 0.00000 0.00000 20 2PZ -0.00001 -0.00001 0.00000 0.21522 0.00000 21 3S -0.02860 -0.02541 0.00000 0.00000 0.00996 22 3PX -0.02185 0.01882 0.00000 -0.00001 0.00148 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ -0.00001 -0.00001 0.00000 0.11488 0.00000 25 4XX 0.00241 0.00450 0.00000 0.00000 -0.00037 26 4YY 0.00309 -0.00106 0.00000 0.00000 -0.00051 27 4ZZ 0.00298 -0.00124 0.00000 0.00000 -0.00059 28 4XY 0.00000 0.00000 0.00986 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.03157 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00060 -0.00344 0.00000 0.00000 0.00325 32 2S -0.02137 0.01341 0.00000 0.00000 -0.00407 33 2PX -0.18657 0.09157 0.00000 0.00000 0.00469 34 2PY 0.00000 0.00000 -0.05967 0.00000 0.00000 35 2PZ 0.00002 0.00001 0.00000 -0.21282 0.00000 36 3S 0.02966 0.00578 0.00000 0.00000 -0.00597 37 3PX -0.08359 0.04344 0.00000 0.00000 0.00286 38 3PY 0.00000 0.00000 -0.04271 0.00000 0.00000 39 3PZ 0.00001 0.00001 0.00000 -0.17923 0.00000 40 4XX -0.01150 0.00317 0.00000 0.00000 0.00068 41 4YY 0.00320 -0.00178 0.00000 0.00000 -0.00012 42 4ZZ 0.00338 -0.00185 0.00000 0.00000 -0.00011 43 4XY 0.00000 0.00000 -0.00211 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00144 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.09987 0.05614 0.09110 0.00001 -0.00458 47 2S 0.03859 0.03732 0.06740 0.00000 -0.00366 48 5 H 1S 0.09987 0.05614 -0.09110 0.00001 -0.00458 49 2S 0.03859 0.03732 -0.06740 0.00000 -0.00366 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00015 0.00115 13 4XY 0.00000 0.00000 0.00081 14 4XZ 0.00000 0.00000 0.00000 0.00081 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00447 0.00302 0.00000 0.00000 0.00000 17 2S -0.01028 -0.00671 0.00000 0.00000 0.00000 18 2PX -0.01192 -0.01034 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00573 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.01665 0.00000 21 3S -0.00744 -0.00315 0.00000 0.00000 0.00000 22 3PX 0.00081 -0.00083 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00355 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00819 0.00000 25 4XX 0.00067 -0.00023 0.00000 0.00000 0.00000 26 4YY 0.00019 0.00025 0.00000 0.00000 0.00000 27 4ZZ 0.00020 0.00031 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00149 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00081 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S -0.00083 -0.00036 0.00000 0.00000 0.00000 32 2S 0.00172 0.00114 0.00000 0.00000 0.00000 33 2PX 0.00343 0.00353 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.01648 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00216 0.00000 36 3S 0.00288 -0.00050 0.00000 0.00000 0.00000 37 3PX 0.00158 0.00114 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.01052 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00092 0.00000 40 4XX -0.00021 0.00012 0.00000 0.00000 0.00000 41 4YY -0.00006 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00006 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00093 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00065 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.01051 -0.00599 0.00783 0.00000 0.00000 47 2S 0.00644 -0.00205 0.00603 0.00000 0.00000 48 5 H 1S 0.01051 -0.00599 -0.00783 0.00000 0.00000 49 2S 0.00644 -0.00205 -0.00603 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.06079 17 2S -0.08348 0.38215 18 2PX -0.01561 0.03335 0.47043 19 2PY 0.00000 0.00000 0.00000 0.24837 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37765 21 3S -0.13102 0.23349 0.01520 0.00000 0.00000 22 3PX -0.06723 0.08095 -0.07301 0.00000 -0.00001 23 3PY 0.00000 0.00000 0.00000 0.11706 0.00000 24 3PZ 0.00000 0.00001 0.00001 0.00000 0.17998 25 4XX -0.01579 0.00236 -0.01128 0.00000 0.00000 26 4YY -0.00973 -0.02086 0.00882 0.00000 0.00000 27 4ZZ -0.00828 -0.02375 0.00949 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.01740 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00468 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.01611 -0.02055 0.05417 0.00000 0.00000 32 2S -0.02671 0.03378 -0.11254 0.00000 0.00000 33 2PX -0.12031 0.25253 -0.37920 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.35243 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.20408 36 3S -0.03539 -0.01681 -0.05392 0.00000 -0.00001 37 3PX -0.07012 0.12845 -0.17226 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.21028 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08683 40 4XX -0.01034 0.02169 -0.01783 0.00000 0.00000 41 4YY 0.00621 -0.00711 0.00792 0.00000 0.00000 42 4ZZ 0.00659 -0.00775 0.00873 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.02378 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.02109 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.01388 -0.03552 -0.03635 0.03369 0.00001 47 2S 0.01886 -0.04081 -0.04659 0.01723 0.00000 48 5 H 1S 0.01388 -0.03552 -0.03635 -0.03369 0.00001 49 2S 0.01886 -0.04081 -0.04659 -0.01723 0.00000 21 22 23 24 25 21 3S 0.15499 22 3PX 0.04926 0.03415 23 3PY 0.00000 0.00000 0.05623 24 3PZ 0.00000 0.00000 0.00000 0.08668 25 4XX -0.00148 0.00410 0.00000 0.00000 0.00190 26 4YY -0.01122 -0.00624 0.00000 0.00000 -0.00072 27 4ZZ -0.01294 -0.00710 0.00000 0.00000 -0.00080 28 4XY 0.00000 0.00000 -0.00955 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00437 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.01106 -0.00606 0.00000 0.00000 -0.01686 32 2S -0.03829 0.04072 0.00000 0.00000 0.02744 33 2PX 0.18940 0.11901 0.00000 0.00000 0.00088 34 2PY 0.00000 0.00000 0.17653 0.00000 0.00000 35 2PZ 0.00001 0.00000 0.00000 0.07293 0.00000 36 3S -0.08195 0.02364 0.00000 0.00000 0.03091 37 3PX 0.09918 0.05700 0.00000 0.00000 -0.00109 38 3PY 0.00000 0.00000 0.10619 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.02448 0.00000 40 4XX 0.01625 0.00740 0.00000 0.00000 -0.00031 41 4YY -0.00418 -0.00336 0.00000 0.00000 -0.00042 42 4ZZ -0.00417 -0.00373 0.00000 0.00000 -0.00062 43 4XY 0.00000 0.00000 0.01168 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00906 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.03224 0.00956 0.00513 0.00000 0.00514 47 2S -0.02955 0.00411 0.00010 0.00000 0.00279 48 5 H 1S -0.03224 0.00956 -0.00513 0.00000 0.00514 49 2S -0.02954 0.00412 -0.00010 0.00000 0.00279 26 27 28 29 30 26 4YY 0.00161 27 4ZZ 0.00179 0.00200 28 4XY 0.00000 0.00000 0.00295 29 4XZ 0.00000 0.00000 0.00000 0.00508 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00528 0.00564 0.00000 0.00000 0.00000 32 2S -0.01183 -0.01255 0.00000 0.00000 0.00000 33 2PX -0.01898 -0.02164 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.03804 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.05460 0.00000 36 3S -0.00905 -0.00937 0.00000 0.00000 0.00000 37 3PX -0.00878 -0.01010 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.02380 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.03862 0.00000 40 4XX -0.00128 -0.00147 0.00000 0.00000 0.00000 41 4YY 0.00060 0.00068 0.00000 0.00000 0.00000 42 4ZZ 0.00071 0.00079 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00227 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00207 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00004 -0.00019 0.01141 0.00000 0.00000 47 2S 0.00071 0.00072 0.00907 0.00000 0.00000 48 5 H 1S 0.00004 -0.00019 -0.01141 0.00000 0.00000 49 2S 0.00071 0.00072 -0.00907 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.07876 32 2S -0.18553 0.51523 33 2PX 0.04508 -0.10566 0.62224 34 2PY 0.00000 0.00000 0.00000 0.60289 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.76068 36 3S -0.22997 0.58357 -0.23326 0.00000 0.00000 37 3PX 0.04058 -0.08338 0.31109 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.36822 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.49888 40 4XX -0.00966 -0.01263 0.04041 0.00000 0.00000 41 4YY -0.01435 -0.00599 -0.01097 0.00000 0.00000 42 4ZZ -0.01266 -0.00960 -0.01056 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.03839 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.03799 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00232 0.00461 0.01286 -0.05821 -0.00001 47 2S -0.00093 0.00229 0.01570 -0.05466 0.00000 48 5 H 1S -0.00232 0.00461 0.01286 0.05820 -0.00001 49 2S -0.00093 0.00229 0.01570 0.05466 0.00000 36 37 38 39 40 36 3S 0.68552 37 3PX -0.14954 0.15781 38 3PY 0.00000 0.00000 0.22547 39 3PZ 0.00000 0.00000 0.00000 0.33403 40 4XX -0.02163 0.02063 0.00000 0.00000 0.00296 41 4YY -0.00441 -0.00513 0.00000 0.00000 -0.00054 42 4ZZ -0.00843 -0.00472 0.00000 0.00000 -0.00048 43 4XY 0.00000 0.00000 0.02329 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.02333 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.01734 0.00812 -0.04350 0.00000 -0.00143 47 2S 0.00724 0.00780 -0.03916 0.00000 -0.00075 48 5 H 1S 0.01735 0.00812 0.04350 0.00000 -0.00143 49 2S 0.00724 0.00780 0.03916 0.00000 -0.00075 41 42 43 44 45 41 4YY 0.00047 42 4ZZ 0.00051 0.00059 43 4XY 0.00000 0.00000 0.00249 44 4XZ 0.00000 0.00000 0.00000 0.00227 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00045 -0.00046 -0.00157 0.00000 0.00000 47 2S -0.00024 -0.00022 -0.00193 0.00000 0.00000 48 5 H 1S -0.00045 -0.00046 0.00157 0.00000 0.00000 49 2S -0.00024 -0.00022 0.00193 0.00000 0.00000 46 47 48 49 46 4 H 1S 0.20466 47 2S 0.13309 0.09151 48 5 H 1S -0.02314 -0.03475 0.20466 49 2S -0.03475 -0.03265 0.13309 0.09151 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04942 2 2S -0.01153 0.29510 3 2PX 0.00000 0.00000 0.36364 4 2PY 0.00000 0.00000 0.00000 0.40266 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43968 6 3S -0.02793 0.19394 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07724 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09644 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20159 10 4XX -0.00149 0.00030 0.00000 0.00000 0.00000 11 4YY -0.00185 0.00581 0.00000 0.00000 0.00000 12 4ZZ -0.00087 -0.01234 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00111 -0.00506 0.00000 0.00000 17 2S -0.00113 0.01977 0.06651 0.00000 0.00000 18 2PX -0.00362 0.03982 0.09279 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.01198 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03815 21 3S -0.00064 0.01335 0.03732 0.00000 0.00000 22 3PX -0.00070 0.01028 -0.00101 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00630 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03967 25 4XX -0.00026 0.00211 -0.00366 0.00000 0.00000 26 4YY 0.00000 -0.00040 -0.00079 0.00000 0.00000 27 4ZZ 0.00000 -0.00052 -0.00090 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00369 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00701 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00004 0.00000 0.00000 33 2PX 0.00000 -0.00004 -0.00023 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S -0.00001 0.00038 -0.00101 0.00000 0.00000 37 3PX 0.00002 -0.00066 -0.00304 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00065 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00226 40 4XX 0.00000 -0.00001 0.00004 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00214 0.03444 0.02419 0.06910 0.00000 47 2S -0.00187 0.02346 0.01225 0.03597 0.00000 48 5 H 1S -0.00214 0.03444 0.02419 0.06910 0.00000 49 2S -0.00187 0.02346 0.01225 0.03597 0.00000 6 7 8 9 10 6 3S 0.24159 7 3PX 0.00000 0.05935 8 3PY 0.00000 0.00000 0.07317 9 3PZ 0.00000 0.00000 0.00000 0.28920 10 4XX -0.00034 0.00000 0.00000 0.00000 0.00101 11 4YY 0.00469 0.00000 0.00000 0.00000 -0.00023 12 4ZZ -0.00853 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00197 -0.00071 0.00000 0.00000 -0.00054 17 2S -0.00423 0.02165 0.00000 0.00000 0.00530 18 2PX 0.05195 0.02004 0.00000 0.00000 0.00396 19 2PY 0.00000 0.00000 0.00466 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.05429 0.00000 21 3S -0.01699 0.01540 0.00000 0.00000 0.00362 22 3PX -0.01325 -0.00046 0.00000 0.00000 0.00062 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.06825 0.00000 25 4XX 0.00088 -0.00190 0.00000 0.00000 -0.00019 26 4YY 0.00082 0.00047 0.00000 0.00000 -0.00009 27 4ZZ 0.00080 0.00056 0.00000 0.00000 -0.00010 28 4XY 0.00000 0.00000 0.00162 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00518 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 32 2S -0.00055 -0.00114 0.00000 0.00000 0.00000 33 2PX -0.00479 -0.00664 0.00000 0.00000 0.00001 34 2PY 0.00000 0.00000 -0.00079 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00283 0.00000 36 3S 0.00288 -0.00133 0.00000 0.00000 -0.00019 37 3PX -0.01522 -0.01469 0.00000 0.00000 0.00028 38 3PY 0.00000 0.00000 -0.00403 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.01691 0.00000 40 4XX -0.00077 -0.00055 0.00000 0.00000 0.00001 41 4YY 0.00009 0.00016 0.00000 0.00000 0.00000 42 4ZZ 0.00010 0.00017 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.03794 0.01440 0.04074 0.00000 -0.00094 47 2S 0.02732 0.01079 0.03400 0.00000 -0.00137 48 5 H 1S 0.03794 0.01440 0.04074 0.00000 -0.00094 49 2S 0.02731 0.01079 0.03400 0.00000 -0.00137 11 12 13 14 15 11 4YY 0.00162 12 4ZZ -0.00005 0.00115 13 4XY 0.00000 0.00000 0.00081 14 4XZ 0.00000 0.00000 0.00000 0.00081 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 17 2S -0.00105 -0.00068 0.00000 0.00000 0.00000 18 2PX -0.00182 -0.00158 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00114 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00331 0.00000 21 3S -0.00198 -0.00084 0.00000 0.00000 0.00000 22 3PX 0.00036 -0.00037 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00058 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00134 0.00000 25 4XX 0.00011 -0.00004 0.00000 0.00000 0.00000 26 4YY 0.00002 0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00050 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00027 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00005 0.00003 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00396 -0.00072 0.00200 0.00000 0.00000 47 2S 0.00267 -0.00073 0.00036 0.00000 0.00000 48 5 H 1S 0.00396 -0.00072 0.00200 0.00000 0.00000 49 2S 0.00267 -0.00073 0.00036 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.06079 17 2S -0.01829 0.38215 18 2PX 0.00000 0.00000 0.47043 19 2PY 0.00000 0.00000 0.00000 0.24837 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37765 21 3S -0.02414 0.18966 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.04160 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06670 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10254 25 4XX -0.00125 0.00168 0.00000 0.00000 0.00000 26 4YY -0.00077 -0.01482 0.00000 0.00000 0.00000 27 4ZZ -0.00066 -0.01686 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00000 -0.00052 -0.00275 0.00000 0.00000 32 2S -0.00029 0.00653 0.03382 0.00000 0.00000 33 2PX -0.00302 0.05601 0.11105 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.03626 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02100 36 3S -0.00258 -0.00667 0.01870 0.00000 0.00000 37 3PX -0.01109 0.07613 0.04347 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06338 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02617 40 4XX -0.00120 0.00953 0.00826 0.00000 0.00000 41 4YY 0.00002 -0.00109 -0.00166 0.00000 0.00000 42 4ZZ 0.00002 -0.00119 -0.00182 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00665 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00590 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 -0.00036 -0.00068 0.00032 0.00000 47 2S 0.00031 -0.00495 -0.00510 0.00096 0.00000 48 5 H 1S 0.00000 -0.00036 -0.00068 0.00032 0.00000 49 2S 0.00031 -0.00495 -0.00510 0.00096 0.00000 21 22 23 24 25 21 3S 0.15499 22 3PX 0.00000 0.03415 23 3PY 0.00000 0.00000 0.05623 24 3PZ 0.00000 0.00000 0.00000 0.08668 25 4XX -0.00093 0.00000 0.00000 0.00000 0.00190 26 4YY -0.00707 0.00000 0.00000 0.00000 -0.00024 27 4ZZ -0.00815 0.00000 0.00000 0.00000 -0.00027 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00059 0.00057 0.00000 0.00000 -0.00124 32 2S -0.01161 -0.01907 0.00000 0.00000 0.01059 33 2PX 0.02825 -0.00850 0.00000 0.00000 0.00034 34 2PY 0.00000 0.00000 0.02895 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01196 0.00000 36 3S -0.04728 -0.01527 0.00000 0.00000 0.01340 37 3PX 0.05063 -0.00057 0.00000 0.00000 -0.00048 38 3PY 0.00000 0.00000 0.05961 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.01374 0.00000 40 4XX 0.00666 -0.00306 0.00000 0.00000 -0.00016 41 4YY -0.00133 0.00160 0.00000 0.00000 -0.00010 42 4ZZ -0.00133 0.00179 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00204 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00158 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00266 0.00183 0.00050 0.00000 0.00009 47 2S -0.00828 0.00162 0.00002 0.00000 0.00036 48 5 H 1S -0.00266 0.00183 0.00050 0.00000 0.00009 49 2S -0.00828 0.00162 0.00002 0.00000 0.00036 26 27 28 29 30 26 4YY 0.00161 27 4ZZ 0.00060 0.00200 28 4XY 0.00000 0.00000 0.00295 29 4XZ 0.00000 0.00000 0.00000 0.00508 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 O 1S 0.00001 0.00001 0.00000 0.00000 0.00000 32 2S -0.00074 -0.00079 0.00000 0.00000 0.00000 33 2PX -0.00158 -0.00181 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00764 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01096 0.00000 36 3S -0.00235 -0.00244 0.00000 0.00000 0.00000 37 3PX -0.00392 -0.00452 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00622 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.01009 0.00000 40 4XX -0.00030 -0.00034 0.00000 0.00000 0.00000 41 4YY 0.00008 0.00003 0.00000 0.00000 0.00000 42 4ZZ 0.00003 0.00011 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00093 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00085 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00015 0.00000 0.00000 47 2S 0.00006 0.00006 0.00041 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00015 0.00000 0.00000 49 2S 0.00006 0.00006 0.00041 0.00000 0.00000 31 32 33 34 35 31 3 O 1S 2.07876 32 2S -0.04336 0.51523 33 2PX 0.00000 0.00000 0.62224 34 2PY 0.00000 0.00000 0.00000 0.60289 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.76068 36 3S -0.03847 0.44564 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.15602 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.18467 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.25020 40 4XX -0.00032 -0.00691 0.00000 0.00000 0.00000 41 4YY -0.00048 -0.00328 0.00000 0.00000 0.00000 42 4ZZ -0.00042 -0.00525 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 0.00008 -0.00008 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00001 0.00008 -0.00008 0.00000 36 37 38 39 40 36 3S 0.68552 37 3PX 0.00000 0.15781 38 3PY 0.00000 0.00000 0.22547 39 3PZ 0.00000 0.00000 0.00000 0.33403 40 4XX -0.01512 0.00000 0.00000 0.00000 0.00296 41 4YY -0.00308 0.00000 0.00000 0.00000 -0.00018 42 4ZZ -0.00589 0.00000 0.00000 0.00000 -0.00016 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00001 0.00003 -0.00005 0.00000 0.00000 47 2S 0.00018 0.00044 -0.00069 0.00000 -0.00001 48 5 H 1S 0.00001 0.00003 -0.00005 0.00000 0.00000 49 2S 0.00019 0.00044 -0.00069 0.00000 -0.00001 41 42 43 44 45 41 4YY 0.00047 42 4ZZ 0.00017 0.00059 43 4XY 0.00000 0.00000 0.00249 44 4XZ 0.00000 0.00000 0.00000 0.00227 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 46 47 48 49 46 4 H 1S 0.20466 47 2S 0.08761 0.09151 48 5 H 1S -0.00028 -0.00438 0.20466 49 2S -0.00438 -0.01182 0.08761 0.09151 Gross orbital populations: 1 1 1 C 1S 1.99141 2 2S 0.67004 3 2PX 0.69468 4 2PY 0.73056 5 2PZ 0.72381 6 3S 0.53761 7 3PX 0.21804 8 3PY 0.32048 9 3PZ 0.59871 10 4XX 0.00733 11 4YY 0.01897 12 4ZZ -0.02699 13 4XY 0.00694 14 4XZ 0.00571 15 4YZ 0.00000 16 2 C 1S 1.99273 17 2S 0.75779 18 2PX 0.82788 19 2PY 0.44169 20 2PZ 0.62901 21 3S 0.35627 22 3PX -0.04758 23 3PY 0.22144 24 3PZ 0.32577 25 4XX 0.02105 26 4YY -0.02929 27 4ZZ -0.03311 28 4XY 0.02369 29 4XZ 0.03945 30 4YZ 0.00000 31 3 O 1S 1.99241 32 2S 0.91880 33 2PX 0.94745 34 2PY 0.85945 35 2PZ 1.05193 36 3S 1.02523 37 3PX 0.43120 38 3PY 0.53338 39 3PZ 0.61505 40 4XX -0.00165 41 4YY -0.00855 42 4ZZ -0.01323 43 4XY 0.01202 44 4XZ 0.01056 45 4YZ 0.00000 46 4 H 1S 0.50976 47 2S 0.29117 48 5 H 1S 0.50976 49 2S 0.29117 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.248891 0.590877 -0.074108 0.365829 0.365829 2 C 0.590877 4.337228 0.629371 -0.015345 -0.015344 3 O -0.074108 0.629371 7.818932 -0.000086 -0.000086 4 H 0.365829 -0.015345 -0.000086 0.471392 -0.020855 5 H 0.365829 -0.015344 -0.000086 -0.020855 0.471391 Mulliken atomic charges: 1 1 C -0.497318 2 C 0.473212 3 O -0.374024 4 H 0.199065 5 H 0.199064 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.099189 2 C 0.473212 3 O -0.374024 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.537611 2 C 0.921892 3 O -0.653109 4 H 0.134413 5 H 0.134415 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.268782 2 C 0.921892 3 O -0.653109 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 144.1815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4990 Y= 0.0000 Z= 0.0002 Tot= 1.4990 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6722 YY= -14.9317 ZZ= -18.3702 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6808 YY= 2.0597 ZZ= -1.3788 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5072 YYY= 0.0000 ZZZ= 0.0003 XYY= 0.2523 XXY= 0.0000 XXZ= 0.0007 XZZ= -3.7476 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.9192 YYYY= -19.0705 ZZZZ= -17.3151 XXXY= -0.0001 XXXZ= 0.0015 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0005 ZZZY= 0.0000 XXYY= -21.8497 XXZZ= -28.5078 YYZZ= -6.4562 XXYZ= 0.0000 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 5.826201630260D+01 E-N=-4.728006460151D+02 KE= 1.511822081626D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21611 29.02496 2 (A)--O -10.31364 15.88325 3 (A)--O -10.19599 15.87778 4 (A)--O -1.11239 2.82106 5 (A)--O -0.77452 1.69495 6 (A)--O -0.53849 2.04550 7 (A)--O -0.48499 1.93838 8 (A)--O -0.48286 1.24794 9 (A)--O -0.44448 1.81562 10 (A)--O -0.40334 1.71305 11 (A)--O -0.24050 1.52860 12 (A)--V -0.03598 1.84663 13 (A)--V 0.06569 1.86482 14 (A)--V 0.10782 1.19577 15 (A)--V 0.19822 1.67922 16 (A)--V 0.19860 1.08005 17 (A)--V 0.30260 1.32479 18 (A)--V 0.51372 1.89242 19 (A)--V 0.52563 1.95935 20 (A)--V 0.54251 2.25816 21 (A)--V 0.61737 2.12729 22 (A)--V 0.63630 1.80183 23 (A)--V 0.77251 2.46552 24 (A)--V 0.77594 2.28506 25 (A)--V 0.85697 2.72283 26 (A)--V 0.91579 2.73442 27 (A)--V 0.98518 3.36786 28 (A)--V 1.03268 4.11021 29 (A)--V 1.05523 2.88368 30 (A)--V 1.12570 2.28362 31 (A)--V 1.39153 2.68510 32 (A)--V 1.44223 2.56645 33 (A)--V 1.48369 2.60231 34 (A)--V 1.62555 3.11538 35 (A)--V 1.68137 2.85450 36 (A)--V 1.68572 2.80496 37 (A)--V 1.89250 3.01290 38 (A)--V 1.98462 3.12154 39 (A)--V 2.02370 3.34475 40 (A)--V 2.16258 3.59341 41 (A)--V 2.18009 3.51262 42 (A)--V 2.28493 4.06318 43 (A)--V 2.84788 4.21628 44 (A)--V 2.90031 5.15538 45 (A)--V 2.92470 4.32728 46 (A)--V 3.15755 6.48054 47 (A)--V 4.08259 10.18128 48 (A)--V 4.21306 10.31946 49 (A)--V 4.66134 11.61667 Total kinetic energy from orbitals= 1.511822081626D+02 Exact polarizability: 36.218 0.000 15.253 0.000 0.000 9.957 Approx polarizability: 68.396 0.000 19.792 -0.001 0.000 12.721 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003508 0.000004280 -0.000088365 2 6 0.000000684 -0.000002361 0.000391973 3 8 0.000000133 0.000000647 -0.000335948 4 1 0.000022877 0.000011570 0.000016288 5 1 -0.000020187 -0.000014135 0.000016052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391973 RMS 0.000135680 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) 0.000004( 6) -0.000088( 11) 2 C 0.000001( 2) -0.000002( 7) 0.000392( 12) 3 O 0.000000( 3) 0.000001( 8) -0.000336( 13) 4 H 0.000023( 4) 0.000012( 9) 0.000016( 14) 5 H -0.000020( 5) -0.000014( 10) 0.000016( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000391973 RMS 0.000135680 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2620163026 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 58.2620163026 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1307406. SCF Done: E(RB+HF-LYP) = -152.597421431 A.U. after 9 cycles Convg = 0.2094D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 49 NOA= 11 NOB= 11 NVA= 38 NVB= 38 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1181200. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 20.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21675 -10.31474 -10.19822 -1.11253 -0.77657 Alpha occ. eigenvalues -- -0.53970 -0.48601 -0.48462 -0.44462 -0.40443 Alpha occ. eigenvalues -- -0.24215 Alpha virt. eigenvalues -- -0.03720 0.06427 0.10407 0.19409 0.19716 Alpha virt. eigenvalues -- 0.29897 0.51238 0.52490 0.54207 0.61511 Alpha virt. eigenvalues -- 0.63322 0.77455 0.77458 0.85324 0.91227 Alpha virt. eigenvalues -- 0.98644 1.03199 1.05624 1.12384 1.39053 Alpha virt. eigenvalues -- 1.44131 1.48321 1.62460 1.68186 1.68438 Alpha virt. eigenvalues -- 1.89233 1.98431 2.02269 2.16121 2.17804 Alpha virt. eigenvalues -- 2.28288 2.84727 2.90119 2.92380 3.15655 Alpha virt. eigenvalues -- 4.08155 4.21205 4.66069 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.252053 0.590876 -0.074026 0.365329 0.365328 2 C 0.590876 4.331033 0.630461 -0.014689 -0.014688 3 O -0.074026 0.630461 7.807987 -0.000100 -0.000100 4 H 0.365329 -0.014689 -0.000100 0.478053 -0.021980 5 H 0.365328 -0.014688 -0.000100 -0.021980 0.478053 Mulliken atomic charges: 1 1 C -0.499560 2 C 0.477006 3 O -0.364221 4 H 0.193387 5 H 0.193387 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.112785 2 C 0.477006 3 O -0.364221 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.541651 2 C 0.923360 3 O -0.639455 4 H 0.128872 5 H 0.128874 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.283905 2 C 0.923360 3 O -0.639455 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 144.2830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3250 Y= 0.0000 Z= 0.0002 Tot= 1.3250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7656 YY= -14.9657 ZZ= -18.3793 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7287 YY= 2.0712 ZZ= -1.3424 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1808 YYY= 0.0000 ZZZ= 0.0003 XYY= 0.1242 XXY= 0.0000 XXZ= 0.0007 XZZ= -3.8366 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.5664 YYYY= -19.1815 ZZZZ= -17.3387 XXXY= -0.0001 XXXZ= 0.0015 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0005 ZZZY= 0.0000 XXYY= -22.0258 XXZZ= -28.5838 YYZZ= -6.4718 XXYZ= 0.0000 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 5.826201630260D+01 E-N=-4.727698846250D+02 KE= 1.511787863034D+02 Exact polarizability: 36.238 0.000 15.301 0.000 0.000 9.955 Approx polarizability: 68.405 0.000 19.842 -0.001 0.000 12.722 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001685842 0.000000827 0.000005321 2 6 -0.004343356 0.000000649 -0.000002418 3 8 0.003106868 -0.000000479 0.000000539 4 1 -0.000224794 -0.000041284 -0.000001721 5 1 -0.000224560 0.000040287 -0.000001721 ------------------------------------------------------------------- Cartesian Forces: Max 0.004343356 RMS 0.001448304 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2620163026 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 58.2620163026 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1307406. SCF Done: E(RB+HF-LYP) = -152.599650370 A.U. after 9 cycles Convg = 0.2141D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 49 NOA= 11 NOB= 11 NVA= 38 NVB= 38 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1181200. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 20.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21548 -10.31252 -10.19378 -1.11226 -0.77248 Alpha occ. eigenvalues -- -0.53744 -0.48385 -0.48117 -0.44436 -0.40222 Alpha occ. eigenvalues -- -0.23886 Alpha virt. eigenvalues -- -0.03477 0.06710 0.11146 0.19934 0.20311 Alpha virt. eigenvalues -- 0.30620 0.51502 0.52635 0.54297 0.61966 Alpha virt. eigenvalues -- 0.63939 0.77042 0.77732 0.86070 0.91931 Alpha virt. eigenvalues -- 0.98391 1.03338 1.05424 1.12757 1.39251 Alpha virt. eigenvalues -- 1.44314 1.48416 1.62649 1.68087 1.68704 Alpha virt. eigenvalues -- 1.89267 1.98493 2.02471 2.16394 2.18213 Alpha virt. eigenvalues -- 2.28698 2.84850 2.89942 2.92559 3.15855 Alpha virt. eigenvalues -- 4.08359 4.21409 4.66198 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.245941 0.590718 -0.074190 0.366264 0.366264 2 C 0.590718 4.343672 0.628201 -0.015985 -0.015984 3 O -0.074190 0.628201 7.829934 -0.000071 -0.000071 4 H 0.366264 -0.015985 -0.000071 0.464845 -0.019761 5 H 0.366264 -0.015984 -0.000071 -0.019761 0.464844 Mulliken atomic charges: 1 1 C -0.494996 2 C 0.469379 3 O -0.383802 4 H 0.204710 5 H 0.204709 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.085577 2 C 0.469379 3 O -0.383802 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.533536 2 C 0.920295 3 O -0.666700 4 H 0.139969 5 H 0.139971 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.253596 2 C 0.920295 3 O -0.666700 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 144.0809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6729 Y= 0.0000 Z= 0.0002 Tot= 1.6729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5794 YY= -14.8980 ZZ= -18.3613 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6332 YY= 2.0483 ZZ= -1.4151 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1934 YYY= 0.0000 ZZZ= 0.0003 XYY= 0.3798 XXY= 0.0000 XXZ= 0.0007 XZZ= -3.6588 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.2799 YYYY= -18.9607 ZZZZ= -17.2920 XXXY= -0.0001 XXXZ= 0.0015 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0005 ZZZY= 0.0000 XXYY= -21.6752 XXZZ= -28.4325 YYZZ= -6.4408 XXYZ= 0.0000 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 5.826201630260D+01 E-N=-4.728313439248D+02 KE= 1.511855940140D+02 Exact polarizability: 36.198 0.000 15.204 0.000 0.000 9.960 Approx polarizability: 68.384 0.000 19.743 -0.001 0.000 12.721 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001498461 0.000000797 0.000005615 2 6 0.003567757 0.000000649 -0.000002314 3 8 -0.002486667 -0.000000458 0.000000414 4 1 0.000208563 -0.000001099 -0.000001858 5 1 0.000208808 0.000000110 -0.000001858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567757 RMS 0.001190096 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2620163026 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 58.2620162829 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1307406. SCF Done: E(RB+HF-LYP) = -152.598498468 A.U. after 8 cycles Convg = 0.5716D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 49 NOA= 11 NOB= 11 NVA= 38 NVB= 38 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1181200. 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 20.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21611 -10.31364 -10.19599 -1.11240 -0.77453 Alpha occ. eigenvalues -- -0.53850 -0.48505 -0.48282 -0.44449 -0.40334 Alpha occ. eigenvalues -- -0.24050 Alpha virt. eigenvalues -- -0.03599 0.06568 0.10771 0.19747 0.19945 Alpha virt. eigenvalues -- 0.30259 0.51372 0.52562 0.54251 0.61737 Alpha virt. eigenvalues -- 0.63629 0.77250 0.77595 0.85691 0.91585 Alpha virt. eigenvalues -- 0.98517 1.03268 1.05522 1.12571 1.39152 Alpha virt. eigenvalues -- 1.44223 1.48369 1.62555 1.68137 1.68571 Alpha virt. eigenvalues -- 1.89250 1.98462 2.02370 2.16258 2.18009 Alpha virt. eigenvalues -- 2.28493 2.84788 2.90031 2.92469 3.15754 Alpha virt. eigenvalues -- 4.08259 4.21306 4.66133 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.248943 0.590870 -0.074116 0.365633 0.365935 2 C 0.590870 4.337309 0.629334 -0.016291 -0.014423 3 O -0.074116 0.629334 7.818970 -0.000079 -0.000092 4 H 0.365633 -0.016291 -0.000079 0.480133 -0.020852 5 H 0.365935 -0.014423 -0.000092 -0.020852 0.462809 Mulliken atomic charges: 1 1 C -0.497264 2 C 0.473200 3 O -0.374016 4 H 0.191457 5 H 0.206623 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.099184 2 C 0.473200 3 O -0.374016 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.537602 2 C 0.921914 3 O -0.653122 4 H 0.128991 5 H 0.139819 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.268792 2 C 0.921914 3 O -0.653122 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 144.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4989 Y= -0.0733 Z= 0.0002 Tot= 1.5007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6724 YY= -14.9320 ZZ= -18.3703 XY= -0.0642 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6809 YY= 2.0596 ZZ= -1.3787 XY= -0.0642 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5062 YYY= -0.1353 ZZZ= 0.0003 XYY= 0.2517 XXY= -0.1869 XXZ= 0.0007 XZZ= -3.7477 YZZ= -0.0245 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.9216 YYYY= -19.0718 ZZZZ= -17.3152 XXXY= -0.2949 XXXZ= 0.0015 YYYX= -0.1728 YYYZ= 0.0000 ZZZX= 0.0005 ZZZY= 0.0000 XXYY= -21.8509 XXZZ= -28.5080 YYZZ= -6.4564 XXYZ= 0.0000 YYXZ= 0.0004 ZZXY= -0.0218 N-N= 5.826201628292D+01 E-N=-4.728005726541D+02 KE= 1.511821949812D+02 Exact polarizability: 36.219 0.048 15.252 0.000 0.000 9.957 Approx polarizability: 68.397 0.046 19.793 -0.001 0.000 12.721 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083690 0.000286632 0.000005467 2 6 -0.000391791 -0.000550198 -0.000002365 3 8 0.000333811 0.000477605 0.000000477 4 1 -0.000007368 -0.000122897 -0.000001753 5 1 -0.000018342 -0.000091142 -0.000001826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550198 RMS 0.000246138 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2620163026 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 58.2620163223 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1307406. SCF Done: E(RB+HF-LYP) = -152.598498460 A.U. after 8 cycles Convg = 0.5705D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 49 NOA= 11 NOB= 11 NVA= 38 NVB= 38 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1181200. 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. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 20.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21611 -10.31364 -10.19599 -1.11240 -0.77453 Alpha occ. eigenvalues -- -0.53850 -0.48505 -0.48282 -0.44449 -0.40334 Alpha occ. eigenvalues -- -0.24050 Alpha virt. eigenvalues -- -0.03599 0.06568 0.10771 0.19747 0.19945 Alpha virt. eigenvalues -- 0.30259 0.51372 0.52562 0.54251 0.61737 Alpha virt. eigenvalues -- 0.63629 0.77250 0.77595 0.85691 0.91585 Alpha virt. eigenvalues -- 0.98517 1.03268 1.05522 1.12571 1.39152 Alpha virt. eigenvalues -- 1.44223 1.48369 1.62555 1.68137 1.68571 Alpha virt. eigenvalues -- 1.89250 1.98462 2.02370 2.16258 2.18009 Alpha virt. eigenvalues -- 2.28493 2.84788 2.90031 2.92469 3.15754 Alpha virt. eigenvalues -- 4.08259 4.21306 4.66133 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.248943 0.590869 -0.074116 0.365935 0.365632 2 C 0.590869 4.337310 0.629334 -0.014423 -0.016290 3 O -0.074116 0.629334 7.818970 -0.000093 -0.000079 4 H 0.365935 -0.014423 -0.000093 0.462809 -0.020852 5 H 0.365632 -0.016290 -0.000079 -0.020852 0.480132 Mulliken atomic charges: 1 1 C -0.497264 2 C 0.473200 3 O -0.374015 4 H 0.206623 5 H 0.191457 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.099184 2 C 0.473200 3 O -0.374015 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.537602 2 C 0.921914 3 O -0.653122 4 H 0.139817 5 H 0.128993 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.268792 2 C 0.921914 3 O -0.653122 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 144.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4989 Y= 0.0733 Z= 0.0002 Tot= 1.5007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6724 YY= -14.9320 ZZ= -18.3703 XY= 0.0642 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6809 YY= 2.0596 ZZ= -1.3787 XY= 0.0642 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5062 YYY= 0.1354 ZZZ= 0.0003 XYY= 0.2517 XXY= 0.1868 XXZ= 0.0007 XZZ= -3.7477 YZZ= 0.0245 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.9216 YYYY= -19.0718 ZZZZ= -17.3152 XXXY= 0.2947 XXXZ= 0.0015 YYYX= 0.1729 YYYZ= 0.0000 ZZZX= 0.0005 ZZZY= 0.0000 XXYY= -21.8509 XXZZ= -28.5080 YYZZ= -6.4564 XXYZ= 0.0000 YYXZ= 0.0004 ZZXY= 0.0218 N-N= 5.826201632229D+01 E-N=-4.728005728743D+02 KE= 1.511821949988D+02 Exact polarizability: 36.219 -0.048 15.252 0.000 0.000 9.957 Approx polarizability: 68.397 -0.046 19.793 -0.001 0.000 12.721 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083685 -0.000285008 0.000005467 2 6 -0.000391776 0.000551496 -0.000002365 3 8 0.000333801 -0.000478542 0.000000477 4 1 -0.000018582 0.000090148 -0.000001826 5 1 -0.000007128 0.000121906 -0.000001752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551496 RMS 0.000246268 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2620163026 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 58.2620163031 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1307406. SCF Done: E(RB+HF-LYP) = -152.598488829 A.U. after 8 cycles Convg = 0.3496D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 49 NOA= 11 NOB= 11 NVA= 38 NVB= 38 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1181200. 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. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 20.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21611 -10.31364 -10.19599 -1.11239 -0.77452 Alpha occ. eigenvalues -- -0.53849 -0.48500 -0.48286 -0.44448 -0.40334 Alpha occ. eigenvalues -- -0.24050 Alpha virt. eigenvalues -- -0.03598 0.06568 0.10782 0.19822 0.19860 Alpha virt. eigenvalues -- 0.30259 0.51371 0.52563 0.54251 0.61733 Alpha virt. eigenvalues -- 0.63636 0.77251 0.77594 0.85697 0.91579 Alpha virt. eigenvalues -- 0.98517 1.03268 1.05523 1.12571 1.39152 Alpha virt. eigenvalues -- 1.44223 1.48369 1.62555 1.68137 1.68572 Alpha virt. eigenvalues -- 1.89250 1.98462 2.02370 2.16258 2.18009 Alpha virt. eigenvalues -- 2.28493 2.84788 2.90031 2.92469 3.15755 Alpha virt. eigenvalues -- 4.08259 4.21306 4.66134 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.248941 0.590849 -0.074120 0.365826 0.365825 2 C 0.590849 4.337301 0.629333 -0.015344 -0.015343 3 O -0.074120 0.629333 7.818976 -0.000086 -0.000086 4 H 0.365826 -0.015344 -0.000086 0.471391 -0.020854 5 H 0.365825 -0.015343 -0.000086 -0.020854 0.471391 Mulliken atomic charges: 1 1 C -0.497321 2 C 0.473204 3 O -0.374018 4 H 0.199067 5 H 0.199067 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.099187 2 C 0.473204 3 O -0.374018 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.537639 2 C 0.921911 3 O -0.653127 4 H 0.134426 5 H 0.134428 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.268784 2 C 0.921911 3 O -0.653127 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 144.1816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4990 Y= 0.0000 Z= -0.0476 Tot= 1.4998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6721 YY= -14.9317 ZZ= -18.3703 XY= 0.0000 XZ= -0.0132 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6808 YY= 2.0597 ZZ= -1.3789 XY= 0.0000 XZ= -0.0132 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5072 YYY= 0.0000 ZZZ= -0.0563 XYY= 0.2523 XXY= 0.0000 XXZ= -0.0727 XZZ= -3.7476 YZZ= 0.0000 YYZ= -0.0178 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.9191 YYYY= -19.0705 ZZZZ= -17.3153 XXXY= -0.0001 XXXZ= -0.0445 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0209 ZZZY= 0.0000 XXYY= -21.8496 XXZZ= -28.5079 YYZZ= -6.4563 XXYZ= 0.0000 YYXZ= -0.0061 ZZXY= 0.0000 N-N= 5.826201630309D+01 E-N=-4.728006200931D+02 KE= 1.511821996562D+02 Exact polarizability: 36.219 0.000 15.252 -0.003 0.000 9.957 Approx polarizability: 68.397 0.000 19.792 0.003 0.000 12.721 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091033 0.000000812 0.001175377 2 6 -0.000392659 0.000000649 -0.000722348 3 8 0.000334323 -0.000000468 0.000428269 4 1 -0.000016468 -0.000025039 -0.000440648 5 1 -0.000016229 0.000024046 -0.000440651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175377 RMS 0.000428255 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. 49 basis functions, 92 primitive gaussians, 49 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2620163026 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 49 NBsUse= 49 1.00D-06 NBFU= 49 The nuclear repulsion energy is now 58.2620163021 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1307406. SCF Done: E(RB+HF-LYP) = -152.598489190 A.U. after 8 cycles Convg = 0.3488D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 49 NOA= 11 NOB= 11 NVA= 38 NVB= 38 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 1181200. 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. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 20.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21611 -10.31364 -10.19599 -1.11239 -0.77452 Alpha occ. eigenvalues -- -0.53849 -0.48500 -0.48286 -0.44448 -0.40334 Alpha occ. eigenvalues -- -0.24050 Alpha virt. eigenvalues -- -0.03598 0.06568 0.10782 0.19821 0.19860 Alpha virt. eigenvalues -- 0.30259 0.51371 0.52563 0.54251 0.61733 Alpha virt. eigenvalues -- 0.63636 0.77251 0.77594 0.85697 0.91579 Alpha virt. eigenvalues -- 0.98517 1.03268 1.05523 1.12571 1.39152 Alpha virt. eigenvalues -- 1.44223 1.48369 1.62555 1.68137 1.68572 Alpha virt. eigenvalues -- 1.89250 1.98462 2.02370 2.16258 2.18009 Alpha virt. eigenvalues -- 2.28493 2.84788 2.90031 2.92469 3.15755 Alpha virt. eigenvalues -- 4.08259 4.21306 4.66134 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.248946 0.590849 -0.074120 0.365825 0.365825 2 C 0.590849 4.337299 0.629333 -0.015344 -0.015343 3 O -0.074120 0.629333 7.818976 -0.000086 -0.000086 4 H 0.365825 -0.015344 -0.000086 0.471389 -0.020854 5 H 0.365825 -0.015343 -0.000086 -0.020854 0.471388 Mulliken atomic charges: 1 1 C -0.497326 2 C 0.473206 3 O -0.374018 4 H 0.199069 5 H 0.199069 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.099188 2 C 0.473206 3 O -0.374018 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.537644 2 C 0.921913 3 O -0.653127 4 H 0.134428 5 H 0.134430 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.268786 2 C 0.921913 3 O -0.653127 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 144.1816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4990 Y= 0.0000 Z= 0.0481 Tot= 1.4998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6721 YY= -14.9317 ZZ= -18.3703 XY= 0.0000 XZ= 0.0140 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6808 YY= 2.0597 ZZ= -1.3789 XY= 0.0000 XZ= 0.0140 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5072 YYY= 0.0000 ZZZ= 0.0570 XYY= 0.2523 XXY= 0.0000 XXZ= 0.0742 XZZ= -3.7476 YZZ= 0.0000 YYZ= 0.0183 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.9191 YYYY= -19.0705 ZZZZ= -17.3153 XXXY= -0.0001 XXXZ= 0.0476 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0219 ZZZY= 0.0000 XXYY= -21.8496 XXZZ= -28.5079 YYZZ= -6.4563 XXYZ= 0.0000 YYXZ= 0.0069 ZZXY= 0.0000 N-N= 5.826201630211D+01 E-N=-4.728006205269D+02 KE= 1.511821991661D+02 Exact polarizability: 36.219 0.000 15.252 0.002 0.000 9.957 Approx polarizability: 68.397 0.000 19.792 -0.005 0.000 12.721 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091077 0.000000812 -0.001164444 2 6 -0.000392812 0.000000649 0.000717619 3 8 0.000334481 -0.000000468 -0.000427316 4 1 -0.000016493 -0.000025054 0.000437069 5 1 -0.000016253 0.000024061 0.000437072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164444 RMS 0.000425189 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.4978540269D-06 Isotropic polarizability= 20.48 Bohr**3. 1 2 3 1 0.362185D+02 2 0.133174D-04 0.152520D+02 3 -0.346388D-03 0.000000D+00 0.995689D+01 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.7712513857D-06 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 3 D= 1.6519630151D-04 Max difference in off-diagonal hyperpolarizabilities= 3.4367877389D-04 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.104625D+02 K= 2 block: 1 2 1 -0.528197D-03 2 0.255576D+02 0.416962D-03 K= 3 block: 1 2 3 1 0.229553D-02 2 0.000000D+00 0.282683D-02 3 -0.128466D+01 -0.834830D-04 -0.187428D-03 Full mass-weighted force constant matrix: Low frequencies --- -22.3613 0.0012 0.0019 0.0021 5.2402 10.1859 Low frequencies --- 441.1756 539.0529 591.2191 Diagonal vibrational polarizability: 3.2314515 0.6421663 12.5887191 Diagonal vibrational hyperpolarizability: 18.6457003 -0.0001632 0.0314147 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 -- 441.1755 539.0526 591.2190 Red. masses -- 2.2890 6.9837 1.3140 Frc consts -- 0.2625 1.1956 0.2706 IR Inten -- 2.9318 74.1157 74.3555 Raman Activ -- 0.0026 3.8401 0.1386 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 6 0.00 -0.03 0.00 0.00 0.00 0.37 0.00 0.00 0.09 2 6 0.00 0.29 0.00 0.00 0.00 -0.58 0.00 0.00 0.12 3 8 0.00 -0.15 0.00 0.00 0.00 0.22 0.00 0.00 -0.07 4 1 0.56 -0.36 0.00 0.00 0.00 -0.49 0.00 0.00 -0.70 5 1 -0.56 -0.36 0.00 0.00 0.00 -0.49 0.00 0.00 -0.70 4 5 6 A A A Frequencies -- 1003.1073 1179.8060 1434.7781 Red. masses -- 1.8601 2.6798 1.4492 Frc consts -- 1.1028 2.1977 1.7577 IR Inten -- 8.3250 7.0082 16.1743 Raman Activ -- 0.0337 28.7121 3.6249 Depolar (P) -- 0.7500 0.3081 0.5905 Depolar (U) -- 0.8571 0.4710 0.7425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.00 -0.27 0.00 0.00 0.18 0.00 0.00 2 6 0.00 -0.21 0.00 0.06 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.04 0.00 0.24 0.00 0.00 -0.07 0.00 0.00 4 1 0.65 -0.21 0.00 -0.63 0.18 0.00 -0.55 0.43 0.00 5 1 -0.65 -0.21 0.00 -0.63 -0.18 0.00 -0.55 -0.43 0.00 7 8 9 A A A Frequencies -- 2239.1447 3208.7705 3297.5836 Red. masses -- 11.8658 1.0558 1.1179 Frc consts -- 35.0518 6.4047 7.1625 IR Inten -- 525.8381 23.7603 5.7167 Raman Activ -- 2.0415 97.5448 59.1254 Depolar (P) -- 0.4711 0.1215 0.7500 Depolar (U) -- 0.6405 0.2167 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.00 0.00 -0.07 0.00 0.00 0.00 0.10 0.00 2 6 0.83 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 8 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.14 -0.13 0.00 0.35 0.61 0.00 -0.36 -0.60 0.00 5 1 -0.14 0.13 0.00 0.35 -0.61 0.00 0.36 -0.60 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 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 42.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 6.35086 177.15020 183.50106 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 13.63813 0.48893 0.47201 Rotational constants (GHZ): 284.17275 10.18763 9.83505 Zero-point vibrational energy 83347.6 (Joules/Mol) 19.92056 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 634.75 775.58 850.63 1443.25 1697.48 (Kelvin) 2064.32 3221.63 4616.70 4744.48 Zero-point correction= 0.031745 (Hartree/Particle) Thermal correction to Energy= 0.035272 Thermal correction to Enthalpy= 0.036216 Thermal correction to Gibbs Free Energy= 0.008134 Sum of electronic and zero-point Energies= -152.566726 Sum of electronic and thermal Energies= -152.563199 Sum of electronic and thermal Enthalpies= -152.562255 Sum of electronic and thermal Free Energies= -152.590337 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.134 10.247 59.104 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.133 Rotational 0.889 2.981 19.962 Vibrational 20.356 4.286 2.009 Vibration 1 0.801 1.380 0.823 Vibration 2 0.894 1.164 0.567 Vibration 3 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.181346D-03 -3.741492 -8.615103 Total V=0 0.725047D+11 10.860366 25.006917 Vib (Bot) 0.329429D-14 -14.482238 -33.346584 Vib (Bot) 1 0.391475D+00 -0.407296 -0.937833 Vib (Bot) 2 0.294177D+00 -0.531391 -1.223574 Vib (Bot) 3 0.254841D+00 -0.593731 -1.367117 Vib (V=0) 0.131710D+01 0.119620 0.275436 Vib (V=0) 1 0.113502D+01 0.055004 0.126652 Vib (V=0) 2 0.108012D+01 0.033472 0.077073 Vib (V=0) 3 0.106120D+01 0.025797 0.059399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107027D+08 7.029493 16.186006 Rotational 0.514343D+04 3.711253 8.545475 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003508 0.000004280 -0.000088365 2 6 0.000000684 -0.000002361 0.000391973 3 8 0.000000133 0.000000647 -0.000335948 4 1 0.000022877 0.000011570 0.000016288 5 1 -0.000020187 -0.000014135 0.000016052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391973 RMS 0.000135680 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000004( 1) 0.000004( 6) -0.000088( 11) 2 C 0.000001( 2) -0.000002( 7) 0.000392( 12) 3 O 0.000000( 3) 0.000001( 8) -0.000336( 13) 4 H 0.000023( 4) 0.000012( 9) 0.000016( 14) 5 H -0.000020( 5) -0.000014( 10) 0.000016( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000391973 RMS 0.000135680 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.47377 Y1 0.25749 0.19609 Z1 0.00004 -0.00004 0.84278 X2 -0.09023 -0.03337 -0.00003 0.14613 Y2 -0.03337 -0.05424 -0.00001 0.02887 0.11500 Z2 -0.00004 0.00000 -0.55156 0.00011 0.00001 X3 0.03182 0.01093 0.00000 -0.06102 -0.00426 Y3 0.01093 0.02003 -0.00001 -0.00426 -0.05642 Z3 0.00000 -0.00001 -0.05231 -0.00007 0.00000 X4 -0.20772 -0.11752 -0.11565 0.00256 0.00438 Y4 -0.11752 -0.08092 -0.06901 0.00438 -0.00217 Z4 -0.11415 -0.06812 -0.11943 -0.02349 -0.01402 X5 -0.20764 -0.11753 0.11565 0.00256 0.00438 Y5 -0.11754 -0.08096 0.06906 0.00438 -0.00217 Z5 0.11416 0.06816 -0.11947 0.02348 0.01402 Z2 X3 Y3 Z3 X4 Z2 1.60072 X3 -0.00007 0.02995 Y3 0.00000 -0.00043 0.03041 Z3 -1.00156 0.00007 0.00000 1.04797 X4 0.00022 -0.00037 -0.00312 0.00312 0.21485 Y4 0.00013 -0.00312 0.00299 0.00187 0.12502 Z4 -0.02380 0.00343 0.00205 0.00295 0.12325 X5 -0.00022 -0.00037 -0.00312 -0.00312 -0.00931 Y5 -0.00014 -0.00312 0.00299 -0.00186 -0.00876 Z5 -0.02380 -0.00343 -0.00205 0.00295 -0.01095 Y4 Z4 X5 Y5 Z5 Y4 0.07995 Z4 0.07355 0.12880 X5 -0.00876 0.01095 0.21477 Y5 0.00014 0.00654 0.12503 0.07999 Z5 -0.00654 0.01148 -0.12326 -0.07359 0.12885 Eigenvalues --- 0.02261 0.03294 0.08599 0.14076 0.22241 Eigenvalues --- 0.33843 0.85413 1.01297 2.46502 Angle between quadratic step and forces= 44.18 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000016 -0.000033 0.000000 0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00014 0.00000 0.00000 -0.00005 -0.00006 -0.00020 Y1 -0.00007 0.00000 0.00000 0.00007 0.00009 0.00002 Z1 -2.29362 -0.00009 0.00000 0.00001 -0.00002 -2.29364 X2 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 Y2 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 Z2 0.19096 0.00039 0.00000 0.00013 0.00009 0.19106 X3 0.00018 0.00000 0.00000 0.00001 0.00002 0.00019 Y3 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 Z3 2.40487 -0.00034 0.00000 -0.00020 -0.00023 2.40464 X4 -1.52449 0.00002 0.00000 0.00008 0.00006 -1.52442 Y4 -0.90970 0.00001 0.00000 -0.00005 -0.00003 -0.90973 Z4 -3.31136 0.00002 0.00000 0.00010 0.00007 -3.31128 X5 1.52386 -0.00002 0.00000 0.00001 -0.00001 1.52385 Y5 0.90983 -0.00001 0.00000 -0.00009 -0.00007 0.90976 Z5 -3.31163 0.00002 0.00000 0.00012 0.00008 -3.31155 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-6.117205D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H2O1|PCUSER|13-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Ketene (CH2=C=O)||0,1|C,-0.000074 736,-0.0000363678,-1.2137310553|C,0.0000071045,0.0000107105,0.10105201 87|O,0.0000929927,0.0000109012,1.2726008845|H,-0.8067233568,-0.4813934 862,-1.7522940683|H,0.8063898677,0.4814631642,-1.7524387884||Version=x 86-Win32-G03RevB.04|State=1-A|HF=-152.5984712|RMSD=6.492e-009|RMSF=1.3 57e-004|Dipole=-0.000091,0.0000777,-0.5897578|DipoleDeriv=-0.2741076,0 .2059059,-0.0000109,0.2059059,-0.4961663,-0.0000894,-0.0000391,-0.0000 292,-0.8425587,0.3149893,-0.0393918,0.000146,-0.0393918,0.3574713,-0.0 000047,0.0001147,0.0000558,2.0932147,-0.2459907,-0.0117098,-0.0001034, -0.0117098,-0.2333623,0.0000204,-0.0000721,-0.0000481,-1.4799749,0.102 5441,-0.0774042,0.0090998,-0.0773883,0.1860383,0.0054779,-0.0025586,-0 .0015155,0.1146575,0.1025649,-0.0774001,-0.0091316,-0.077416,0.186019, -0.0054043,0.0025552,0.0015369,0.1146614|Polar=13.8610467,2.3303683,11 .3478665,0.0014674,0.0003588,36.2185448|PolarDeriv=0.0018778,0.0000335 ,0.0002686,0.6235192,4.3647806,0.0001156,-0.0002988,-0.0003304,-0.0020 9,4.3647807,-4.083668,-0.0014989,1.5473243,1.8174662,-0.4127178,0.0001 223,-0.0014641,-2.9814432,-0.0002724,0.0001265,-0.0001914,1.3573048,-1 .8548461,-0.0003731,0.0000795,0.0001397,0.0009859,-1.8548462,3.3576592 ,0.0003527,0.0968279,-0.2347004,0.3499401,-0.000518,0.00061,-2.2825537 ,0.0006677,0.0000688,0.0001311,3.8594329,0.4834884,0.0005569,-0.000007 2,0.0002485,-0.000047,0.4834883,3.338016,-0.0001932,1.0477817,0.145560 1,0.8908027,0.0006974,0.000011,14.4283581,-4.005975,-1.4725309,-0.6799 633,-2.9203731,-1.4966326,-2.1110643,-0.8614082,-1.7033455,-1.9341681, -1.4965077,-1.3055994,-1.2593213,-1.3459436,-0.864097,-0.4139093,-1.67 08746,-0.9968225,-4.5817008,4.0037019,1.4723021,0.679755,-2.9198837,-1 .4967902,2.1107649,0.8616347,1.7032877,1.9353191,-1.4969152,-1.3064078 ,1.2606608,-1.3459903,-0.8642289,-0.4141157,1.6705728,0.9976655,-4.582 6604|HyperPolar=-0.0074961,-0.0016548,0.0011054,0.0016748,-18.5064105, -11.8131597,-5.7665371,0.0014577,0.0040002,-10.4625031|PG=C01 [X(C2H2O 1)]|NImag=0||0.47377303,0.25748797,0.19608574,0.00003544,-0.00003839,0 .84278158,-0.09022621,-0.03336686,-0.00003067,0.14613206,-0.03336686,- 0.05424180,-0.00000879,0.02886638,0.11500117,-0.00003672,0.00000054,-0 .55156438,0.00010743,0.00000528,1.60072148,0.03181845,0.01093341,-0.00 000434,-0.06101747,-0.00426228,-0.00007101,0.02994513,0.01093341,0.020 02734,-0.00000544,-0.00426228,-0.05642082,0.00000376,-0.00042688,0.030 40549,-0.00000338,-0.00000587,-0.05231118,-0.00006971,0.00000053,-1.00 156182,0.00007430,0.00000185,1.04797499,-0.20772216,-0.11752451,-0.115 65279,0.00255502,0.00438051,0.00022350,-0.00037308,-0.00312195,0.00312 294,0.21484665,-0.11751937,-0.08091555,-0.06900596,0.00437949,-0.00217 046,0.00012853,-0.00312132,0.00299451,0.00186617,0.12502096,0.07995354 ,-0.11415043,-0.06811518,-0.11943201,-0.02349022,-0.01401756,-0.023795 67,0.00343273,0.00204858,0.00294848,0.12325481,0.07354775,0.12880274,- 0.20764310,-0.11753001,0.11565237,0.00255661,0.00438226,-0.00022320,-0 .00037303,-0.00312230,-0.00312415,-0.00930642,-0.00875977,0.01095311,0 .21476595,-0.11753515,-0.08095572,0.06905857,0.00438327,-0.00216809,-0 .00013810,-0.00312292,0.00299347,-0.00186267,-0.00875502,0.00013796,0. 00653641,0.12502982,0.07999238,0.11415510,0.06815890,-0.11947400,0.023 48317,0.01402055,-0.02379960,-0.00343168,-0.00204875,0.00294953,-0.010 94845,-0.00653649,0.01147646,-0.12325813,-0.07359421,0.12884760||0.000 00351,-0.00000428,0.00008837,-0.00000068,0.00000236,-0.00039197,-0.000 00013,-0.00000065,0.00033595,-0.00002288,-0.00001157,-0.00001629,0.000 02019,0.00001414,-0.00001605|||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 13 22:44:05 2010.