Entering Link 1 = C:\G03W\l1.exe PID= 2596. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 13-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\NEW BASIS SET\Inputs\H_Singlet_geoopt.chk --------------------------------------------- # opt rob3lyp/6-311++g(d,p) geom=connectivity --------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=6/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=6,16=3/1; 5/5=2,23=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.25943 1.12028 0. H 0.73372 1.51847 0. H -1.10085 1.78129 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259434 1.120283 0.000000 2 1 0 0.733718 1.518466 0.000000 3 1 0 -1.100846 1.781286 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 Stoichiometry CH2 Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.133750 2 1 0 0.000000 0.926647 -0.401250 3 1 0 0.000000 -0.926647 -0.401250 --------------------------------------------------------------------- Rotational constants (GHZ): 1023.1198170 291.9935363 227.1624515 Standard basis: 6-311++G(d,p) (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.2202309364 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 17 2 6 11 NBsUse= 36 1.00D-06 NBFU= 17 2 6 11 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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 and R2 integrals in memory in canonical form, NReq= 2218111. SCF Done: E(ROB+HF-LYP) = -39.1388632048 A.U. after 8 cycles Convg = 0.2881D-08 -V/T = 2.0027 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.23549 -0.67931 -0.45521 -0.23646 Alpha virt. eigenvalues -- -0.14133 -0.00514 0.03010 0.07348 0.07856 Alpha virt. eigenvalues -- 0.10871 0.11889 0.14700 0.18363 0.44517 Alpha virt. eigenvalues -- 0.44901 0.54358 0.57130 0.64801 0.75416 Alpha virt. eigenvalues -- 1.01665 1.14330 1.18848 1.39916 1.50933 Alpha virt. eigenvalues -- 1.69167 1.76724 1.94294 2.02951 2.32419 Alpha virt. eigenvalues -- 2.51580 2.52243 2.62522 2.69719 2.92425 Alpha virt. eigenvalues -- 3.70967 23.75234 Condensed to atoms (all electrons): 1 2 3 1 C 5.604272 0.323213 0.323213 2 H 0.323213 0.595374 -0.043936 3 H 0.323213 -0.043936 0.595374 Mulliken atomic charges: 1 1 C -0.250698 2 H 0.125349 3 H 0.125349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 25.1216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0598 Tot= 2.0598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3996 YY= -6.5863 ZZ= -10.4926 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4265 YY= 1.2399 ZZ= -2.6664 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.1860 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9392 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5483 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6030 YYYY= -14.5837 ZZZZ= -21.2047 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.8829 XXZZ= -4.5918 YYZZ= -5.9529 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.220230936388D+00 E-N=-1.029988188997D+02 KE= 3.903263982495D+01 Symmetry A1 KE= 3.696123892812D+01 Symmetry A2 KE= 3.479504637749D-35 Symmetry B1 KE= 7.924836989756D-33 Symmetry B2 KE= 2.071400896830D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007192524 -0.050205913 0.000000000 2 1 0.011470306 0.023974917 0.000000000 3 1 -0.004277782 0.026230996 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.050205913 RMS 0.021042537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036364858 RMS 0.026383359 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.37230 R2 0.00000 0.37230 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.37230 0.37230 RFO step: Lambda=-9.79267305D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10507376 RMS(Int)= 0.01408870 Iteration 2 RMS(Cart)= 0.01728915 RMS(Int)= 0.00010272 Iteration 3 RMS(Cart)= 0.00007081 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01957 0.00000 0.05121 0.05121 2.07322 R2 2.02201 0.01957 0.00000 0.05121 0.05121 2.07322 A1 2.09440 -0.03636 0.00000 -0.21417 -0.21417 1.88022 Item Value Threshold Converged? Maximum Force 0.036365 0.000450 NO RMS Force 0.026383 0.000300 NO Maximum Displacement 0.139621 0.001800 NO RMS Displacement 0.117779 0.001200 NO Predicted change in Energy=-5.146613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270019 1.046399 0.000000 2 1 0 0.698818 1.561166 0.000000 3 1 0 -1.055362 1.812471 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.097101 0.000000 3 H 1.097101 1.772090 0.000000 Stoichiometry CH2 Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.161740 2 1 0 0.000000 0.886045 -0.485219 3 1 0 0.000000 -0.886045 -0.485219 --------------------------------------------------------------------- Rotational constants (GHZ): 699.6510976 319.3673674 219.2754467 Standard basis: 6-311++G(d,p) (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0867139499 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 17 2 6 11 NBsUse= 36 1.00D-06 NBFU= 17 2 6 11 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 and R2 integrals in memory in canonical form, NReq= 2218111. SCF Done: E(ROB+HF-LYP) = -39.1457548868 A.U. after 8 cycles Convg = 0.1254D-08 -V/T = 2.0039 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002723922 -0.019013770 0.000000000 2 1 0.003039408 0.009266573 0.000000000 3 1 -0.000315486 0.009747197 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019013770 RMS 0.007882174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014008938 RMS 0.009918813 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.34D+00 RLast= 2.26D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.35906 R2 -0.01324 0.35906 A1 0.02416 0.02416 0.11594 Eigenvalues --- 0.11097 0.35079 0.37230 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.50638. Iteration 1 RMS(Cart)= 0.06204849 RMS(Int)= 0.00258352 Iteration 2 RMS(Cart)= 0.00275204 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07322 0.00703 0.02593 0.00010 0.02603 2.09925 R2 2.07322 0.00703 0.02593 0.00010 0.02603 2.09925 A1 1.88022 -0.01401 -0.10845 0.00011 -0.10834 1.77188 Item Value Threshold Converged? Maximum Force 0.014009 0.000450 NO RMS Force 0.009919 0.000300 NO Maximum Displacement 0.069512 0.001800 NO RMS Displacement 0.063506 0.001200 NO Predicted change in Energy=-1.105363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275288 1.009615 0.000000 2 1 0 0.676053 1.583197 0.000000 3 1 0 -1.027327 1.827224 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.110877 0.000000 3 H 1.110877 1.720771 0.000000 Stoichiometry CH2 Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.175674 2 1 0 0.000000 0.860385 -0.527023 3 1 0 0.000000 -0.860385 -0.527023 --------------------------------------------------------------------- Rotational constants (GHZ): 593.0580338 338.7005896 215.5806243 Standard basis: 6-311++G(d,p) (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0238434079 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 17 2 6 11 NBsUse= 36 1.00D-06 NBFU= 17 2 6 11 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.60D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 and R2 integrals in memory in canonical form, NReq= 2218111. SCF Done: E(ROB+HF-LYP) = -39.1467362834 A.U. after 8 cycles Convg = 0.7847D-09 -V/T = 2.0045 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255901 -0.001786261 0.000000000 2 1 0.001417403 0.000708403 0.000000000 3 1 -0.001161503 0.001077858 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786261 RMS 0.000959047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001579619 RMS 0.001298647 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 8.88D-01 RLast= 1.14D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.34914 R2 -0.02316 0.34914 A1 0.02800 0.02800 0.14518 Eigenvalues --- 0.13689 0.33427 0.37230 RFO step: Lambda=-1.37717979D-05. Quartic linear search produced a step of 0.02818. Iteration 1 RMS(Cart)= 0.00339843 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09925 0.00158 0.00073 0.00409 0.00483 2.10408 R2 2.09925 0.00158 0.00073 0.00409 0.00483 2.10408 A1 1.77188 0.00026 -0.00305 0.00313 0.00007 1.77196 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.003890 0.001800 NO RMS Displacement 0.003398 0.001200 NO Predicted change in Energy=-7.653348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275438 1.008570 0.000000 2 1 0 0.678111 1.583435 0.000000 3 1 0 -1.029236 1.828031 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.113430 0.000000 3 H 1.113430 1.724779 0.000000 Stoichiometry CH2 Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.176070 2 1 0 0.000000 0.862389 -0.528211 3 1 0 0.000000 -0.862389 -0.528211 --------------------------------------------------------------------- Rotational constants (GHZ): 590.3941486 337.1283827 214.5916867 Standard basis: 6-311++G(d,p) (5D, 7F) There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 54 primitive gaussians, 37 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0100182144 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 36 RedAO= T NBF= 17 2 6 11 NBsUse= 36 1.00D-06 NBFU= 17 2 6 11 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) 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 and R2 integrals in memory in canonical form, NReq= 2218111. SCF Done: E(ROB+HF-LYP) = -39.1467444321 A.U. after 7 cycles Convg = 0.9483D-09 -V/T = 2.0046 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019977 -0.000139443 0.000000000 2 1 0.000094442 0.000057623 0.000000000 3 1 -0.000074465 0.000081820 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139443 RMS 0.000070177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110632 RMS 0.000090333 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.06D+00 RLast= 6.83D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.33815 R2 -0.03415 0.33815 A1 0.02625 0.02625 0.14497 Eigenvalues --- 0.13674 0.31224 0.37230 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.07581. Iteration 1 RMS(Cart)= 0.00023335 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10408 0.00011 0.00037 0.00001 0.00038 2.10446 R2 2.10408 0.00011 0.00037 0.00001 0.00038 2.10446 A1 1.77196 0.00000 0.00001 -0.00015 -0.00015 1.77181 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-4.173101D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1134 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1134 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 101.5255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275438 1.008570 0.000000 2 1 0 0.678111 1.583435 0.000000 3 1 0 -1.029236 1.828031 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.113430 0.000000 3 H 1.113430 1.724779 0.000000 Stoichiometry CH2 Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.176070 2 1 0 0.000000 0.862389 -0.528211 3 1 0 0.000000 -0.862389 -0.528211 --------------------------------------------------------------------- Rotational constants (GHZ): 590.3941486 337.1283827 214.5916867 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.24754 -0.67861 -0.41702 -0.26097 Alpha virt. eigenvalues -- -0.14240 -0.00801 0.03208 0.07427 0.07831 Alpha virt. eigenvalues -- 0.09862 0.12186 0.16103 0.17190 0.40676 Alpha virt. eigenvalues -- 0.48493 0.54225 0.58205 0.63389 0.74352 Alpha virt. eigenvalues -- 1.02811 1.04384 1.13367 1.51226 1.51988 Alpha virt. eigenvalues -- 1.57802 1.82762 1.84154 2.09707 2.31042 Alpha virt. eigenvalues -- 2.42366 2.48296 2.57110 2.69071 3.03398 Alpha virt. eigenvalues -- 3.54981 23.66327 Condensed to atoms (all electrons): 1 2 3 1 C 5.760499 0.229105 0.229105 2 H 0.229105 0.691522 -0.029981 3 H 0.229105 -0.029981 0.691522 Mulliken atomic charges: 1 1 C -0.218709 2 H 0.109354 3 H 0.109354 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 25.5807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0621 Tot= 2.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4725 YY= -7.3163 ZZ= -9.9001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4238 YY= 0.5800 ZZ= -2.0038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.1451 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8703 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4504 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.5819 YYYY= -15.7608 ZZZZ= -20.6894 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9123 XXZZ= -4.5045 YYZZ= -5.8093 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.010018214353D+00 E-N=-1.025462393994D+02 KE= 3.896615996966D+01 Symmetry A1 KE= 3.695231902786D+01 Symmetry A2 KE= 3.334575460199D-35 Symmetry B1 KE= 8.050276474417D-33 Symmetry B2 KE= 2.013840941796D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1|UNPC-UNK|FOpt|ROB3LYP|6-311++G(d,p)|C1H2|PCUSER|13-Mar-2011|0||# o pt rob3lyp/6-311++g(d,p) geom=connectivity||Title Card Required||0,1|C ,-0.2754380888,1.008569569,0.|H,0.6781114636,1.5834351173,0.|H,-1.0292 357346,1.8280305239,0.||Version=IA32W-G03RevE.01|State=1-A1|HF=-39.146 7444|RMSD=9.483e-010|RMSF=7.018e-005|Thermal=0.|Dipole=0.1150531,0.803 1041,0.|PG=C02V [C2(C1),SGV(H2)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 13 21:00:39 2011.