Entering Link 1 = C:\G03W\l1.exe PID= 2228. 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_Triplet_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 = 3 C -0.03279 -0.80328 0. H 0.96036 -0.4051 0. H -0.8742 -0.14228 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 -0.032787 -0.803279 0.000000 2 1 0 0.960365 -0.405096 0.000000 3 1 0 -0.874199 -0.142275 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(3) 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): 1023.1197975 291.9935383 227.1624518 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 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.2202309390 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) (B1) Virtual (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 3-B1. 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) = -39.1609460142 A.U. after 12 cycles Convg = 0.6958D-08 -V/T = 2.0034 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (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 3-B1. Alpha occ. eigenvalues -- -10.20166 -0.64088 -0.43278 -0.13610 -0.10329 Alpha virt. eigenvalues -- 0.00053 0.03446 0.07211 0.07636 0.10509 Alpha virt. eigenvalues -- 0.12183 0.15687 0.18849 0.44102 0.45870 Alpha virt. eigenvalues -- 0.54452 0.56387 0.65251 0.75953 1.03599 Alpha virt. eigenvalues -- 1.13501 1.19160 1.40892 1.51567 1.68213 Alpha virt. eigenvalues -- 1.78074 1.95291 2.03144 2.33178 2.52268 Alpha virt. eigenvalues -- 2.52710 2.64198 2.71124 2.91070 3.72899 Alpha virt. eigenvalues -- 23.77495 Condensed to atoms (all electrons): 1 2 3 1 C 5.528015 0.365794 0.365794 2 H 0.365794 0.547450 -0.043044 3 H 0.365794 -0.043044 0.547450 Mulliken atomic charges: 1 1 C -0.259602 2 H 0.129801 3 H 0.129801 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 1.981536 -0.023691 -0.023691 2 H -0.023691 0.044694 0.011920 3 H -0.023691 0.011920 0.044694 Mulliken atomic spin densities: 1 1 C 1.934154 2 H 0.032923 3 H 0.032923 Sum of Mulliken spin densities= 2.00000 Electronic spatial extent (au): = 24.2673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7605 Tot= 0.7605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3991 YY= -6.3940 ZZ= -7.5363 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9559 YY= 1.0491 ZZ= -0.0931 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3849 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4816 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1234 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.5537 YYYY= -14.1798 ZZZZ= -11.7274 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6702 XXZZ= -3.9127 YYZZ= -4.2059 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.220230938954D+00 E-N=-1.030937158797D+02 KE= 3.902956589427D+01 Symmetry A1 KE= 3.582126793421D+01 Symmetry A2 KE= 5.236540036010D-35 Symmetry B1 KE= 1.167150736107D+00 Symmetry B2 KE= 2.041147223948D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.47597 267.54310 95.46603 89.24277 2 H(1) 0.01802 40.26682 14.36820 13.43156 3 H(1) 0.01802 40.26682 14.36820 13.43156 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.738829 -1.113674 0.374844 2 Atom -0.051927 0.082348 -0.030421 3 Atom -0.051927 0.082348 -0.030421 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.093266 3 Atom 0.000000 0.000000 0.093266 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1137 -149.444 -53.325 -49.849 0.0000 1.0000 0.0000 1 C(13) Bbb 0.3748 50.301 17.948 16.778 0.0000 0.0000 1.0000 Bcc 0.7388 99.144 35.377 33.071 1.0000 0.0000 0.0000 Baa -0.0830 -44.296 -15.806 -14.776 0.0000 0.4912 0.8710 2 H(1) Bbb -0.0519 -27.706 -9.886 -9.242 1.0000 0.0000 0.0000 Bcc 0.1349 72.002 25.692 24.017 0.0000 0.8710 -0.4912 Baa -0.0830 -44.296 -15.806 -14.776 0.0000 -0.4912 0.8710 3 H(1) Bbb -0.0519 -27.706 -9.886 -9.242 1.0000 0.0000 0.0000 Bcc 0.1349 72.002 25.692 24.017 0.0000 0.8710 0.4912 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001560827 0.010895028 0.000000000 2 1 0.015203062 -0.007737315 0.000000000 3 1 -0.016763889 -0.003157713 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016763889 RMS 0.008838905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025960916 RMS 0.017571551 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=-4.75976195D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10365765 RMS(Int)= 0.00525004 Iteration 2 RMS(Cart)= 0.00426864 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000562 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 0.01123 0.00000 0.02979 0.02979 2.05179 R2 2.02201 0.01123 0.00000 0.02979 0.02979 2.05179 A1 2.09440 0.02596 0.00000 0.15757 0.15757 2.25196 Item Value Threshold Converged? Maximum Force 0.025961 0.000450 NO RMS Force 0.017572 0.000300 NO Maximum Displacement 0.106062 0.001800 NO RMS Displacement 0.102239 0.001200 NO Predicted change in Energy=-2.443193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026376 -0.758531 0.000000 2 1 0 1.010080 -0.435051 0.000000 3 1 0 -0.930325 -0.157068 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.085763 0.000000 3 H 1.085763 1.960216 0.000000 Stoichiometry CH2(3) 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 0.116798 2 1 0 0.000000 0.980108 -0.350395 3 1 0 0.000000 -0.980108 -0.350395 --------------------------------------------------------------------- Rotational constants (GHZ): 1341.6532681 261.0082436 218.5006381 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 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1184964933 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) (B1) Virtual (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) = -39.1638153908 A.U. after 10 cycles Convg = 0.8415D-08 -V/T = 2.0047 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001256064 0.008767690 0.000000000 2 1 -0.001093570 -0.004317152 0.000000000 3 1 -0.000162493 -0.004450538 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008767690 RMS 0.003622729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007787168 RMS 0.004881900 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= 1.17D+00 RLast= 1.63D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.39585 R2 0.02355 0.39585 A1 0.00678 0.00678 0.11277 Eigenvalues --- 0.11247 0.37230 0.41970 RFO step: Lambda=-2.82439500D-04. Quartic linear search produced a step of 0.33535. Iteration 1 RMS(Cart)= 0.04197408 RMS(Int)= 0.00125925 Iteration 2 RMS(Cart)= 0.00123251 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05179 -0.00233 0.00999 -0.01640 -0.00641 2.04538 R2 2.05179 -0.00233 0.00999 -0.01640 -0.00641 2.04538 A1 2.25196 0.00779 0.05284 0.02444 0.07728 2.32924 Item Value Threshold Converged? Maximum Force 0.007787 0.000450 NO RMS Force 0.004882 0.000300 NO Maximum Displacement 0.049321 0.001800 NO RMS Displacement 0.041487 0.001200 NO Predicted change in Energy=-2.844040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022637 -0.732432 0.000000 2 1 0 1.022265 -0.450114 0.000000 3 1 0 -0.946249 -0.168104 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.082370 0.000000 3 H 1.082370 1.988612 0.000000 Stoichiometry CH2(3) 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 0.106911 2 1 0 0.000000 0.994306 -0.320733 3 1 0 0.000000 -0.994306 -0.320733 --------------------------------------------------------------------- Rotational constants (GHZ): 1601.2832274 253.6075065 218.9333523 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 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1329783497 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) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (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) = -39.1641694489 A.U. after 10 cycles Convg = 0.4336D-08 -V/T = 2.0046 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262678 0.001833571 0.000000000 2 1 -0.001118550 -0.000775357 0.000000000 3 1 0.000855871 -0.001058214 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833571 RMS 0.000890421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001282069 RMS 0.001177601 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= 1.24D+00 RLast= 7.78D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.39716 R2 0.02486 0.39716 A1 0.02146 0.02146 0.09224 Eigenvalues --- 0.08947 0.37230 0.42478 RFO step: Lambda=-5.83707137D-06. Quartic linear search produced a step of 0.17702. Iteration 1 RMS(Cart)= 0.00656704 RMS(Int)= 0.00003726 Iteration 2 RMS(Cart)= 0.00003964 RMS(Int)= 0.00000000 Iteration 3 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 2.04538 -0.00128 -0.00114 -0.00258 -0.00371 2.04167 R2 2.04538 -0.00128 -0.00114 -0.00258 -0.00371 2.04167 A1 2.32924 0.00093 0.01368 -0.00079 0.01289 2.34213 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.001178 0.000300 NO Maximum Displacement 0.008957 0.001800 NO RMS Displacement 0.006556 0.001200 NO Predicted change in Energy=-1.013587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021958 -0.727692 0.000000 2 1 0 1.022842 -0.452616 0.000000 3 1 0 -0.947505 -0.170343 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.080405 0.000000 3 H 1.080405 1.990464 0.000000 Stoichiometry CH2(3) 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 0.105116 2 1 0 0.000000 0.995232 -0.315347 3 1 0 0.000000 -0.995232 -0.315347 --------------------------------------------------------------------- Rotational constants (GHZ): 1656.4566727 253.1356836 219.5800013 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 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1433980960 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) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (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) = -39.1641805722 A.U. after 10 cycles Convg = 0.1624D-08 -V/T = 2.0045 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012766 0.000089107 0.000000000 2 1 -0.000150504 -0.000023907 0.000000000 3 1 0.000137738 -0.000065200 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150504 RMS 0.000077852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151631 RMS 0.000125096 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= 1.10D+00 RLast= 1.39D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.37980 R2 0.00750 0.37980 A1 0.02384 0.02384 0.08861 Eigenvalues --- 0.08485 0.37230 0.39105 RFO step: Lambda=-9.49696430D-08. Quartic linear search produced a step of 0.03505. Iteration 1 RMS(Cart)= 0.00033386 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04167 -0.00015 -0.00013 -0.00025 -0.00038 2.04129 R2 2.04167 -0.00015 -0.00013 -0.00025 -0.00038 2.04129 A1 2.34213 -0.00003 0.00045 -0.00059 -0.00014 2.34199 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-6.025725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0804 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 134.1942 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021958 -0.727692 0.000000 2 1 0 1.022842 -0.452616 0.000000 3 1 0 -0.947505 -0.170343 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.080405 0.000000 3 H 1.080405 1.990464 0.000000 Stoichiometry CH2(3) 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 0.105116 2 1 0 0.000000 0.995232 -0.315347 3 1 0 0.000000 -0.995232 -0.315347 --------------------------------------------------------------------- Rotational constants (GHZ): 1656.4566727 253.1356836 219.5800013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -10.20111 -0.63343 -0.44763 -0.12408 -0.10303 Alpha virt. eigenvalues -- 0.00025 0.03177 0.07269 0.07636 0.10973 Alpha virt. eigenvalues -- 0.11295 0.14334 0.19087 0.42492 0.48165 Alpha virt. eigenvalues -- 0.54483 0.55216 0.65090 0.75885 1.01778 Alpha virt. eigenvalues -- 1.19935 1.22756 1.30143 1.49794 1.68751 Alpha virt. eigenvalues -- 1.79042 1.88696 2.01505 2.36733 2.49995 Alpha virt. eigenvalues -- 2.55509 2.64262 2.70798 2.90023 3.64730 Alpha virt. eigenvalues -- 23.77375 Condensed to atoms (all electrons): 1 2 3 1 C 5.532565 0.368013 0.368013 2 H 0.368013 0.529795 -0.032102 3 H 0.368013 -0.032102 0.529795 Mulliken atomic charges: 1 1 C -0.268590 2 H 0.134295 3 H 0.134295 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 1.979680 -0.019166 -0.019166 2 H -0.019166 0.039143 0.009349 3 H -0.019166 0.009349 0.039143 Mulliken atomic spin densities: 1 1 C 1.941348 2 H 0.029326 3 H 0.029326 Sum of Mulliken spin densities= 2.00000 Electronic spatial extent (au): = 24.6046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6933 Tot= 0.6933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4612 YY= -5.9432 ZZ= -7.9009 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0261 YY= 1.4919 ZZ= -0.4658 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1889 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4183 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0298 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7513 YYYY= -13.9899 ZZZZ= -11.7370 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8445 XXZZ= -3.9281 YYZZ= -4.4819 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.143398096041D+00 E-N=-1.029220010875D+02 KE= 3.898875593972D+01 Symmetry A1 KE= 3.580801708792D+01 Symmetry A2 KE= 4.731372821798D-35 Symmetry B1 KE= 1.162899137452D+00 Symmetry B2 KE= 2.017839714347D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.34232 192.41629 68.65891 64.18317 2 H(1) 0.01387 31.00075 11.06184 10.34074 3 H(1) 0.01387 31.00075 11.06184 10.34074 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.704741 -1.138010 0.433269 2 Atom -0.054786 0.100400 -0.045614 3 Atom -0.054786 0.100400 -0.045614 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.075298 3 Atom 0.000000 0.000000 0.075298 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.1380 -152.710 -54.491 -50.939 0.0000 1.0000 0.0000 1 C(13) Bbb 0.4333 58.140 20.746 19.394 0.0000 0.0000 1.0000 Bcc 0.7047 94.570 33.745 31.545 1.0000 0.0000 0.0000 Baa -0.0775 -41.343 -14.752 -13.791 0.0000 0.3898 0.9209 2 H(1) Bbb -0.0548 -29.231 -10.430 -9.750 1.0000 0.0000 0.0000 Bcc 0.1323 70.574 25.183 23.541 0.0000 0.9209 -0.3898 Baa -0.0775 -41.343 -14.752 -13.791 0.0000 -0.3898 0.9209 3 H(1) Bbb -0.0548 -29.231 -10.430 -9.750 1.0000 0.0000 0.0000 Bcc 0.1323 70.574 25.183 23.541 0.0000 0.9209 0.3898 --------------------------------------------------------------------------------- 1|1|UNPC-UNK|FOpt|ROB3LYP|6-311++G(d,p)|C1H2(3)|PCUSER|13-Mar-2011|0|| # opt rob3lyp/6-311++g(d,p) geom=connectivity||Title Card Required||0, 3|C,-0.0219582868,-0.7276918801,0.|H,1.0228423047,-0.4526155284,0.|H,- 0.9475051593,-0.1703425623,0.||Version=IA32W-G03RevE.01|State=3-B1|HF= -39.1641806|RMSD=1.624e-009|RMSF=7.785e-005|Thermal=0.|Dipole=0.038681 5,0.2700079,0.|PG=C02V [C2(C1),SGV(H2)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 13 21:07:08 2011.