Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/125031/Gau-8151.inp" -scrdir="/scratch/webmo-13362/125031/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8152. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-May-2017 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//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=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Singlet Methylene ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 Variables: B1 1.113 B2 1.113 A1 109.47121 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.113 estimate D2E/DX2 ! ! R2 R(1,3) 1.113 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.113000 3 1 0 1.049347 0.000000 -0.371000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.113000 0.000000 3 H 1.113000 1.817521 0.000000 Stoichiometry CH2 Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 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 0.160648 2 1 0 0.000000 -0.908760 -0.481943 3 1 0 0.000000 0.908760 -0.481943 --------------------------------------------------------------------- Rotational constants (GHZ): 709.1931660 303.6011741 212.5919047 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.9965690686 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.69D-02 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1192156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -39.1471731243 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.24565 -0.67204 -0.42908 -0.25273 Alpha virt. eigenvalues -- -0.14215 0.01035 0.05637 0.07488 0.07845 Alpha virt. eigenvalues -- 0.13737 0.14980 0.40672 0.42700 0.54053 Alpha virt. eigenvalues -- 0.54957 0.56688 0.60684 0.63503 0.64503 Alpha virt. eigenvalues -- 0.67972 0.89839 1.04517 1.48400 1.68060 Alpha virt. eigenvalues -- 1.68583 2.00271 2.09137 2.12806 2.54104 Alpha virt. eigenvalues -- 2.66148 2.69395 2.85416 3.00012 3.20306 Alpha virt. eigenvalues -- 3.21985 3.22239 3.56550 4.03540 23.61291 Condensed to atoms (all electrons): 1 2 3 1 C 5.653363 0.304032 0.304032 2 H 0.304032 0.592047 -0.026793 3 H 0.304032 -0.026793 0.592047 Mulliken charges: 1 1 C -0.261427 2 H 0.130714 3 H 0.130714 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 25.6366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8986 Tot= 1.8986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5243 YY= -6.9828 ZZ= -10.0665 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3335 YY= 0.8751 ZZ= -2.2086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.8014 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8541 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5868 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.7004 YYYY= -15.4457 ZZZZ= -20.5749 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9941 XXZZ= -4.5318 YYZZ= -5.8184 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.996569068551D+00 E-N=-1.025150618751D+02 KE= 3.895033482723D+01 Symmetry A1 KE= 3.694054304548D+01 Symmetry A2 KE= 4.495303968893D-35 Symmetry B1 KE= 7.852597055484D-33 Symmetry B2 KE= 2.009791781756D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008131058 0.000000000 -0.005749533 2 1 0.009225236 0.000000000 -0.004422153 3 1 -0.001094179 0.000000000 0.010171686 ------------------------------------------------------------------- Cartesian Forces: Max 0.010171686 RMS 0.005854648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019403114 RMS 0.011769901 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.32284 R2 0.00000 0.32284 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.32284 0.32284 RFO step: Lambda=-2.43793492D-03 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08157220 RMS(Int)= 0.00310117 Iteration 2 RMS(Cart)= 0.00247475 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.87D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10326 -0.00442 0.00000 -0.01359 -0.01359 2.08967 R2 2.10326 -0.00442 0.00000 -0.01359 -0.01359 2.08967 A1 1.91063 -0.01940 0.00000 -0.11945 -0.11945 1.79118 Item Value Threshold Converged? Maximum Force 0.019403 0.000450 NO RMS Force 0.011770 0.000300 NO Maximum Displacement 0.088021 0.001800 NO RMS Displacement 0.082601 0.001200 NO Predicted change in Energy=-1.236807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026455 0.000000 -0.018707 2 1 0 0.039550 0.000000 1.085128 3 1 0 1.036252 0.000000 -0.324420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.105806 0.000000 3 H 1.105806 1.726337 0.000000 Stoichiometry CH2 Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 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 0.172798 2 1 0 0.000000 -0.863169 -0.518394 3 1 0 0.000000 0.863169 -0.518394 --------------------------------------------------------------------- Rotational constants (GHZ): 612.9665291 336.5199165 217.2494891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0490652929 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.71D-02 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/125031/Gau-8152.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1192156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -39.1484711413 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003727564 0.000000000 -0.002635789 2 1 0.000893105 0.000000000 0.002690637 3 1 0.002834459 0.000000000 -0.000054848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003727564 RMS 0.002025297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002739149 RMS 0.002404073 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.30D-03 DEPred=-1.24D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6296D-01 Trust test= 1.05D+00 RLast= 1.21D-01 DXMaxT set to 3.63D-01 The second derivative matrix: R1 R2 A1 R1 0.33684 R2 0.01399 0.33684 A1 0.02002 0.02002 0.14509 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14127 0.32284 0.35466 RFO step: Lambda=-6.08747970D-05 EMin= 1.41266611D-01 Quartic linear search produced a step of 0.04338. Iteration 1 RMS(Cart)= 0.00741814 RMS(Int)= 0.00004428 Iteration 2 RMS(Cart)= 0.00005427 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08967 0.00274 -0.00059 0.00913 0.00854 2.09821 R2 2.08967 0.00274 -0.00059 0.00913 0.00854 2.09821 A1 1.79118 -0.00153 -0.00518 -0.00731 -0.01249 1.77869 Item Value Threshold Converged? Maximum Force 0.002739 0.000450 NO RMS Force 0.002404 0.000300 NO Maximum Displacement 0.008459 0.001800 NO RMS Displacement 0.007436 0.001200 NO Predicted change in Energy=-3.322956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030931 0.000000 -0.021872 2 1 0 0.042265 0.000000 1.086036 3 1 0 1.038014 0.000000 -0.322164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.110324 0.000000 3 H 1.110324 1.724686 0.000000 Stoichiometry CH2 Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 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 0.174854 2 1 0 0.000000 -0.862343 -0.524562 3 1 0 0.000000 0.862343 -0.524562 --------------------------------------------------------------------- Rotational constants (GHZ): 598.6363117 337.1644923 215.6857605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0259930458 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.74D-02 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/125031/Gau-8152.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1192156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -39.1485079922 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000475002 0.000000000 -0.000335877 2 1 0.000051396 0.000000000 0.000431131 3 1 0.000423606 0.000000000 -0.000095253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475002 RMS 0.000281952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433581 RMS 0.000355099 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.69D-05 DEPred=-3.32D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 6.1042D-01 5.2121D-02 Trust test= 1.11D+00 RLast= 1.74D-02 DXMaxT set to 3.63D-01 The second derivative matrix: R1 R2 A1 R1 0.31425 R2 -0.00860 0.31425 A1 0.02432 0.02432 0.15167 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14433 0.31299 0.32284 RFO step: Lambda=-2.12527036D-07 EMin= 1.44330959D-01 Quartic linear search produced a step of 0.13959. Iteration 1 RMS(Cart)= 0.00090877 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.75D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09821 0.00043 0.00119 0.00030 0.00149 2.09970 R2 2.09821 0.00043 0.00119 0.00030 0.00149 2.09970 A1 1.77869 -0.00005 -0.00174 0.00093 -0.00081 1.77788 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000355 0.000300 NO Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-6.613017D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031393 0.000000 -0.022198 2 1 0 0.042306 0.000000 1.086467 3 1 0 1.038433 0.000000 -0.322268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.111112 0.000000 3 H 1.111112 1.725341 0.000000 Stoichiometry CH2 Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 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 0.175066 2 1 0 0.000000 -0.862671 -0.525198 3 1 0 0.000000 0.862671 -0.525198 --------------------------------------------------------------------- Rotational constants (GHZ): 597.1876130 336.9085737 215.3928362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0218180608 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.75D-02 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/125031/Gau-8152.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1192156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -39.1485086604 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002200 0.000000000 -0.000001556 2 1 0.000000204 0.000000000 0.000002045 3 1 0.000001996 0.000000000 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000001321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002054 RMS 0.000001679 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.68D-07 DEPred=-6.61D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.26D-03 DXMaxT set to 3.63D-01 The second derivative matrix: R1 R2 A1 R1 0.31288 R2 -0.00996 0.31288 A1 0.02436 0.02436 0.14793 ITU= 0 1 1 0 Eigenvalues --- 0.14062 0.31023 0.32284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00471 -0.00471 Iteration 1 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.13D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09970 0.00000 0.00001 0.00000 0.00001 2.09970 R2 2.09970 0.00000 0.00001 0.00000 0.00001 2.09970 A1 1.77788 0.00000 0.00000 0.00000 0.00000 1.77787 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.470604D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1111 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1111 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.8648 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031393 0.000000 -0.022198 2 1 0 0.042306 0.000000 1.086467 3 1 0 1.038433 0.000000 -0.322268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.111112 0.000000 3 H 1.111112 1.725341 0.000000 Stoichiometry CH2 Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 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 0.175066 2 1 0 0.000000 -0.862671 -0.525198 3 1 0 0.000000 0.862671 -0.525198 --------------------------------------------------------------------- Rotational constants (GHZ): 597.1876130 336.9085737 215.3928362 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.24643 -0.67735 -0.41701 -0.26236 Alpha virt. eigenvalues -- -0.14259 0.00943 0.05831 0.07486 0.07848 Alpha virt. eigenvalues -- 0.13113 0.16111 0.40051 0.43788 0.54008 Alpha virt. eigenvalues -- 0.54640 0.57371 0.61260 0.62321 0.63993 Alpha virt. eigenvalues -- 0.68334 0.89772 1.04421 1.52109 1.65066 Alpha virt. eigenvalues -- 1.71969 1.97026 2.07826 2.16122 2.58467 Alpha virt. eigenvalues -- 2.62154 2.69601 2.90901 2.97686 3.20523 Alpha virt. eigenvalues -- 3.21566 3.21683 3.54685 4.03822 23.63273 Condensed to atoms (all electrons): 1 2 3 1 C 5.660399 0.296717 0.296717 2 H 0.296717 0.608960 -0.032594 3 H 0.296717 -0.032594 0.608960 Mulliken charges: 1 1 C -0.253834 2 H 0.126917 3 H 0.126917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 25.4726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9338 Tot= 1.9338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5126 YY= -7.2756 ZZ= -9.7912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3472 YY= 0.5842 ZZ= -1.9314 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.9123 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8575 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6352 YYYY= -15.4782 ZZZZ= -20.2361 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9074 XXZZ= -4.4723 YYZZ= -5.6620 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.021818060813D+00 E-N=-1.025785844648D+02 KE= 3.896990634995D+01 Symmetry A1 KE= 3.694960312460D+01 Symmetry A2 KE= 4.134105094945D-35 Symmetry B1 KE= 7.992838675117D-33 Symmetry B2 KE= 2.020303225350D+00 B after Tr= 0.037077 0.000000 0.026218 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 Variables: B1=1.11111199 B2=1.11111199 A1=101.86480057 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C1H2\ZDANOVSKAIA\31-May -2017\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Singlet Me thylene\\0,1\C,-0.0313928225,0.,-0.0221983744\H,0.0423063845,0.,1.0864 667157\H,1.038433393,0.,-0.3222679058\\Version=EM64L-G09RevD.01\State= 1-A1\HF=-39.1485087\RMSD=4.105e-09\RMSF=1.321e-06\Dipole=0.6212026,0., 0.4392571\Quadrupole=-0.8125199,1.0016152,-0.1890953,0.,-0.8816588,0.\ PG=C02V [C2(C1),SGV(H2)]\\@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 22.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 18:48:29 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/125031/Gau-8152.chk" ----------------- Singlet Methylene ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0313928591,0.,-0.0221983227 H,0,0.0423063479,0.,1.0864667674 H,0,1.0384333564,0.,-0.3222678541 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1111 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1111 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 101.8648 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031393 0.000000 -0.022198 2 1 0 0.042306 0.000000 1.086467 3 1 0 1.038433 0.000000 -0.322268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.111112 0.000000 3 H 1.111112 1.725341 0.000000 Stoichiometry CH2 Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 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 0.175066 2 1 0 0.000000 -0.862671 -0.525198 3 1 0 0.000000 0.862671 -0.525198 --------------------------------------------------------------------- Rotational constants (GHZ): 597.1876130 336.9085737 215.3928362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.0218180608 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.75D-02 NBF= 18 3 7 11 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/125031/Gau-8152.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1192156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -39.1485086604 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 39 NOA= 4 NOB= 4 NVA= 35 NVB= 35 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1167588. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.56D-15 1.11D-08 XBig12= 1.61D+01 3.54D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.56D-15 1.11D-08 XBig12= 9.29D-01 4.98D-01. 9 vectors produced by pass 2 Test12= 1.56D-15 1.11D-08 XBig12= 1.61D-02 5.45D-02. 9 vectors produced by pass 3 Test12= 1.56D-15 1.11D-08 XBig12= 2.14D-05 1.73D-03. 9 vectors produced by pass 4 Test12= 1.56D-15 1.11D-08 XBig12= 4.22D-08 5.99D-05. 4 vectors produced by pass 5 Test12= 1.56D-15 1.11D-08 XBig12= 7.20D-11 2.80D-06. 1 vectors produced by pass 6 Test12= 1.56D-15 1.11D-08 XBig12= 8.86D-14 1.32D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 50 with 9 vectors. Isotropic polarizability for W= 0.000000 14.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.24643 -0.67734 -0.41701 -0.26236 Alpha virt. eigenvalues -- -0.14259 0.00943 0.05831 0.07486 0.07848 Alpha virt. eigenvalues -- 0.13113 0.16111 0.40051 0.43788 0.54008 Alpha virt. eigenvalues -- 0.54640 0.57371 0.61260 0.62321 0.63993 Alpha virt. eigenvalues -- 0.68334 0.89772 1.04421 1.52109 1.65066 Alpha virt. eigenvalues -- 1.71969 1.97026 2.07826 2.16122 2.58467 Alpha virt. eigenvalues -- 2.62154 2.69601 2.90901 2.97686 3.20523 Alpha virt. eigenvalues -- 3.21566 3.21683 3.54685 4.03822 23.63273 Condensed to atoms (all electrons): 1 2 3 1 C 5.660399 0.296717 0.296717 2 H 0.296717 0.608960 -0.032594 3 H 0.296717 -0.032594 0.608960 Mulliken charges: 1 1 C -0.253834 2 H 0.126917 3 H 0.126917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 APT charges: 1 1 C -0.101262 2 H 0.050631 3 H 0.050631 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 25.4726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9338 Tot= 1.9338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5126 YY= -7.2756 ZZ= -9.7912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3472 YY= 0.5842 ZZ= -1.9314 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.9123 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8575 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6352 YYYY= -15.4782 ZZZZ= -20.2361 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9074 XXZZ= -4.4723 YYZZ= -5.6620 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.021818060813D+00 E-N=-1.025785844975D+02 KE= 3.896990636523D+01 Symmetry A1 KE= 3.694960313133D+01 Symmetry A2 KE= 4.134105091389D-35 Symmetry B1 KE= 7.992838799522D-33 Symmetry B2 KE= 2.020303233898D+00 Exact polarizability: 10.620 0.000 16.060 0.000 0.000 15.571 Approx polarizability: 15.969 0.000 19.700 0.000 0.000 17.143 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0007 -0.0006 6.7274 30.5244 31.1246 Low frequencies --- 1405.0128 2904.3760 2970.3278 Diagonal vibrational polarizability: 0.0000000 0.2212744 0.2654633 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 A1 A1 B2 Frequencies -- 1405.0128 2904.3760 2970.3278 Red. masses -- 1.1021 1.0566 1.1005 Frc consts -- 1.2819 5.2512 5.7208 IR Inten -- 0.8182 79.7139 72.5449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.09 0.00 2 1 0.00 0.44 -0.55 0.00 0.58 0.40 0.00 -0.55 -0.44 3 1 0.00 -0.44 -0.55 0.00 -0.58 0.40 0.00 -0.55 0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 14.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3.02207 5.35677 8.37884 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 28.66045 16.16904 10.33721 Rotational constants (GHZ): 597.18761 336.90857 215.39284 Zero-point vibrational energy 43542.4 (Joules/Mol) 10.40688 (Kcal/Mol) Vibrational temperatures: 2021.50 4178.74 4273.63 (Kelvin) Zero-point correction= 0.016584 (Hartree/Particle) Thermal correction to Energy= 0.019424 Thermal correction to Enthalpy= 0.020368 Thermal correction to Gibbs Free Energy= -0.001099 Sum of electronic and zero-point Energies= -39.131924 Sum of electronic and thermal Energies= -39.129084 Sum of electronic and thermal Enthalpies= -39.128140 Sum of electronic and thermal Free Energies= -39.149608 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.189 6.066 45.182 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.861 Rotational 0.889 2.981 11.304 Vibrational 10.411 0.105 0.018 Q Log10(Q) Ln(Q) Total Bot 0.320329D+01 0.505596 1.164178 Total V=0 0.136107D+09 8.133881 18.728953 Vib (Bot) 0.235618D-07 -7.627791 -17.563637 Vib (V=0) 0.100114D+01 0.000494 0.001138 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206241D+07 6.314375 14.539386 Rotational 0.659192D+02 1.819012 4.188429 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002200 0.000000000 -0.000001555 2 1 0.000000204 0.000000000 0.000002044 3 1 0.000001995 0.000000000 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000001321 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002053 RMS 0.000001678 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: R1 R2 A1 R1 0.30443 R2 -0.00111 0.30443 A1 0.02635 0.02635 0.15530 ITU= 0 Eigenvalues --- 0.14645 0.30554 0.31217 Angle between quadratic step and forces= 15.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.81D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09970 0.00000 0.00000 0.00001 0.00001 2.09970 R2 2.09970 0.00000 0.00000 0.00001 0.00001 2.09970 A1 1.77788 0.00000 0.00000 0.00000 0.00000 1.77787 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.472732D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1111 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1111 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.8648 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C1H2\ZDANOVSKAIA\31-May -2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\Singlet Methylene\\0,1\C,-0.0313928591,0.,-0.0221983227\ H,0.0423063479,0.,1.0864667674\H,1.0384333564,0.,-0.3222678541\\Versio n=EM64L-G09RevD.01\State=1-A1\HF=-39.1485087\RMSD=3.442e-10\RMSF=1.321 e-06\ZeroPoint=0.0165844\Thermal=0.0194243\Dipole=0.6212026,0.,0.43925 71\DipoleDeriv=0.1541654,0.,0.0530439,0.,-0.5746085,0.,0.0530439,0.,0. 1166578,0.1309373,0.,-0.1449241,0.,0.2873043,0.,-0.0552117,0.,-0.26634 89,-0.2851027,0.,0.0918802,0.,0.2873043,0.,0.0021677,0.,0.1496911\Pola r=15.7337933,0.,10.6203103,-0.2305413,0.,15.8968099\PG=C02V [C2(C1),SG V(H2)]\NImag=0\\0.30728751,0.,0.00006327,-0.04316196,0.,0.33780751,-0. 03187459,0.,-0.04184011,0.03475157,0.,-0.00003163,0.,0.,0.00003358,-0. 00110142,0.,-0.29067292,0.00539566,0.,0.30491667,-0.27541292,0.,0.0850 0206,-0.00287697,0.,-0.00429424,0.27828989,0.,-0.00003163,0.,0.,-0.000 00195,0.,0.,0.00003358,0.04426338,0.,-0.04713459,0.03644445,0.,-0.0142 4375,-0.08070783,0.,0.06137834\\0.00000220,0.,0.00000156,-0.00000020,0 .,-0.00000204,-0.00000200,0.,0.00000049\\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 12.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 18:48:31 2017.