Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359138/Gau-14696.inp" -scrdir="/scratch/webmo-13362/359138/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14697. 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 6-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------- Propane (C3H8) -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.53406 B2 1.53406 B3 1.11475 B4 1.11441 B5 1.11441 B6 1.11665 B7 1.11665 B8 1.11441 B9 1.11441 B10 1.11475 A1 111.71986 A2 111.03472 A3 111.11004 A4 111.11004 A5 109.43363 A6 109.43363 A7 111.11004 A8 111.11004 A9 111.03472 D1 180. D2 -60.07333 D3 60.07333 D4 121.35385 D5 -121.35385 D6 -60.07333 D7 60.07333 D8 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 estimate D2E/DX2 ! ! R2 R(1,9) 1.1144 estimate D2E/DX2 ! ! R3 R(1,10) 1.1144 estimate D2E/DX2 ! ! R4 R(1,11) 1.1148 estimate D2E/DX2 ! ! R5 R(2,3) 1.5341 estimate D2E/DX2 ! ! R6 R(2,7) 1.1166 estimate D2E/DX2 ! ! R7 R(2,8) 1.1166 estimate D2E/DX2 ! ! R8 R(3,4) 1.1148 estimate D2E/DX2 ! ! R9 R(3,5) 1.1144 estimate D2E/DX2 ! ! R10 R(3,6) 1.1144 estimate D2E/DX2 ! ! A1 A(2,1,9) 111.11 estimate D2E/DX2 ! ! A2 A(2,1,10) 111.11 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.0347 estimate D2E/DX2 ! ! A4 A(9,1,10) 107.8999 estimate D2E/DX2 ! ! A5 A(9,1,11) 107.7656 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.7656 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.7199 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4336 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4336 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4336 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4336 estimate D2E/DX2 ! ! A12 A(7,2,8) 107.2818 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.0347 estimate D2E/DX2 ! ! A14 A(2,3,5) 111.11 estimate D2E/DX2 ! ! A15 A(2,3,6) 111.11 estimate D2E/DX2 ! ! A16 A(4,3,5) 107.7656 estimate D2E/DX2 ! ! A17 A(4,3,6) 107.7656 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.8999 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -60.0733 estimate D2E/DX2 ! ! D2 D(9,1,2,7) 61.2805 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 178.5728 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0733 estimate D2E/DX2 ! ! D5 D(10,1,2,7) -178.5728 estimate D2E/DX2 ! ! D6 D(10,1,2,8) -61.2805 estimate D2E/DX2 ! ! D7 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(11,1,2,7) -58.6462 estimate D2E/DX2 ! ! D9 D(11,1,2,8) 58.6462 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0733 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0733 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 58.6462 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 178.5728 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -61.2805 estimate D2E/DX2 ! ! D16 D(8,2,3,4) -58.6462 estimate D2E/DX2 ! ! D17 D(8,2,3,5) 61.2805 estimate D2E/DX2 ! ! D18 D(8,2,3,6) -178.5728 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 56 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 6 0 0.000000 0.000000 1.534058 3 6 0 1.425147 0.000000 2.101765 4 1 0 1.411817 0.000000 3.216439 5 1 0 1.989958 -0.901006 1.768461 6 1 0 1.989958 0.901006 1.768461 7 1 0 -0.547914 0.899255 1.905583 8 1 0 -0.547914 -0.899255 1.905583 9 1 0 0.518660 0.901006 -0.401367 10 1 0 0.518660 -0.901006 -0.401367 11 1 0 -1.040470 0.000000 -0.400123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534058 0.000000 3 C 2.539382 1.534058 0.000000 4 H 3.512650 2.196277 1.114754 0.000000 5 H 2.810552 2.196973 1.114413 1.800750 0.000000 6 H 2.810552 2.196973 1.114413 1.800750 1.802012 7 H 2.177180 1.116646 2.177180 2.523400 3.114568 8 H 2.177180 1.116646 2.177180 2.523400 2.541574 9 H 1.114413 2.196973 2.810552 3.833806 3.181214 10 H 1.114413 2.196973 2.810552 3.833806 2.621617 11 H 1.114754 2.196277 3.512650 4.369580 3.833806 6 7 8 9 10 6 H 0.000000 7 H 2.541574 0.000000 8 H 3.114568 1.798509 0.000000 9 H 2.621617 2.541574 3.114568 0.000000 10 H 3.181214 3.114568 2.541574 1.802012 0.000000 11 H 3.833806 2.523400 2.523400 1.800750 1.800750 11 11 H 0.000000 Stoichiometry C3H8 Framework group C2V[C2(C),SGV(C2H2),SGV'(H2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.269691 -0.264100 2 6 0 0.000000 0.000000 0.596841 3 6 0 0.000000 1.269691 -0.264100 4 1 0 0.000000 2.184790 0.372508 5 1 0 0.901006 1.310809 -0.918633 6 1 0 -0.901006 1.310809 -0.918633 7 1 0 -0.899255 0.000000 1.258838 8 1 0 0.899255 0.000000 1.258838 9 1 0 -0.901006 -1.310809 -0.918633 10 1 0 0.901006 -1.310809 -0.918633 11 1 0 0.000000 -2.184790 0.372508 --------------------------------------------------------------------- Rotational constants (GHZ): 28.5150422 8.4031849 7.4255638 Standard basis: 6-31G(d) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.7680695545 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 8.61D-03 NBF= 25 7 11 18 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 11 18 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2678785. 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(RHF) = -118.259281947 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0031 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 58 NOA= 10 NOB= 10 NVA= 48 NVB= 48 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1517485100D-01 E2= -0.4448973832D-01 alpha-beta T2 = 0.1046021727D+00 E2= -0.3098921281D+00 beta-beta T2 = 0.1517485100D-01 E2= -0.4448973832D-01 ANorm= 0.1065341201D+01 E2 = -0.3988716047D+00 EUMP2 = -0.11865815355205D+03 IDoAtm=11111111111 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=2662515. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.56D-03 Max=3.26D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.69D-03 Max=1.50D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.28D-04 Max=2.15D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.48D-05 Max=3.52D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.92D-06 Max=7.89D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.98D-06 Max=1.49D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.84D-07 Max=1.98D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.59D-08 Max=3.21D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.90D-09 Max=6.35D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.14D-10 Max=3.51D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=5.66D-11 Max=4.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.22613 -11.21925 -11.21922 -1.04708 -0.91679 Alpha occ. eigenvalues -- -0.79113 -0.61841 -0.59102 -0.54489 -0.52526 Alpha occ. eigenvalues -- -0.47274 -0.47039 -0.46447 Alpha virt. eigenvalues -- 0.22946 0.28909 0.29024 0.29046 0.31165 Alpha virt. eigenvalues -- 0.33878 0.34330 0.34788 0.39041 0.43754 Alpha virt. eigenvalues -- 0.71580 0.72107 0.75246 0.76494 0.79497 Alpha virt. eigenvalues -- 0.92911 0.96830 0.98726 1.02030 1.12959 Alpha virt. eigenvalues -- 1.14597 1.14869 1.17209 1.18228 1.21866 Alpha virt. eigenvalues -- 1.21957 1.23276 1.23951 1.63007 1.74034 Alpha virt. eigenvalues -- 1.74350 1.81170 2.04205 2.20035 2.22892 Alpha virt. eigenvalues -- 2.27908 2.34180 2.41203 2.54128 2.56464 Alpha virt. eigenvalues -- 2.64025 2.70261 2.73764 2.90085 3.02551 Alpha virt. eigenvalues -- 4.55350 4.69538 4.88143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118536 0.332485 -0.063483 0.004378 -0.003227 -0.003227 2 C 0.332485 5.052828 0.332485 -0.036082 -0.037998 -0.037998 3 C -0.063483 0.332485 5.118536 0.390474 0.387861 0.387861 4 H 0.004378 -0.036082 0.390474 0.543835 -0.027060 -0.027060 5 H -0.003227 -0.037998 0.387861 -0.027060 0.551798 -0.028409 6 H -0.003227 -0.037998 0.387861 -0.027060 -0.028409 0.551798 7 H -0.041273 0.399129 -0.041273 -0.002409 0.003980 -0.002767 8 H -0.041273 0.399129 -0.041273 -0.002409 -0.002767 0.003980 9 H 0.387861 -0.037998 -0.003227 -0.000064 0.000107 0.002721 10 H 0.387861 -0.037998 -0.003227 -0.000064 0.002721 0.000107 11 H 0.390474 -0.036082 0.004378 -0.000095 -0.000064 -0.000064 7 8 9 10 11 1 C -0.041273 -0.041273 0.387861 0.387861 0.390474 2 C 0.399129 0.399129 -0.037998 -0.037998 -0.036082 3 C -0.041273 -0.041273 -0.003227 -0.003227 0.004378 4 H -0.002409 -0.002409 -0.000064 -0.000064 -0.000095 5 H 0.003980 -0.002767 0.000107 0.002721 -0.000064 6 H -0.002767 0.003980 0.002721 0.000107 -0.000064 7 H 0.563279 -0.029866 -0.002767 0.003980 -0.002409 8 H -0.029866 0.563279 0.003980 -0.002767 -0.002409 9 H -0.002767 0.003980 0.551798 -0.028409 -0.027060 10 H 0.003980 -0.002767 -0.028409 0.551798 -0.027060 11 H -0.002409 -0.002409 -0.027060 -0.027060 0.543835 Mulliken charges: 1 1 C -0.469113 2 C -0.291900 3 C -0.469113 4 H 0.156555 5 H 0.153057 6 H 0.153057 7 H 0.152396 8 H 0.152396 9 H 0.153057 10 H 0.153057 11 H 0.156555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006446 2 C 0.012891 3 C -0.006446 Electronic spatial extent (au): = 229.4491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0637 Tot= 0.0637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6523 YY= -22.6127 ZZ= -22.1449 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4843 YY= -0.4761 ZZ= -0.0083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1672 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4975 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4759 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.1569 YYYY= -204.9828 ZZZZ= -72.4111 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.4733 XXZZ= -17.2702 YYZZ= -45.7294 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.176806955452D+01 E-N=-4.377313492418D+02 KE= 1.178902101143D+02 Symmetry A1 KE= 7.311994292174D+01 Symmetry A2 KE= 1.952234273477D+00 Symmetry B1 KE= 3.726528951547D+00 Symmetry B2 KE= 3.909150396756D+01 Calling FoFJK, ICntrl= 10002127 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 -0.003418412 0.000000000 -0.008671086 2 6 -0.003576955 0.000000000 0.002425431 3 6 0.006790429 0.000000000 0.006384618 4 1 0.000980298 0.000000000 -0.013067943 5 1 -0.006652673 0.010475959 0.003416094 6 1 -0.006652673 -0.010475959 0.003416094 7 1 0.005649029 -0.011492212 -0.003830445 8 1 0.005649029 0.011492212 -0.003830445 9 1 -0.005635513 -0.010475959 0.004916173 10 1 -0.005635513 0.010475959 0.004916173 11 1 0.012502954 0.000000000 0.003925336 ------------------------------------------------------------------- Cartesian Forces: Max 0.013067943 RMS 0.006866457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013301178 RMS 0.005567665 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00315 0.00315 0.03603 0.04837 0.05466 Eigenvalues --- 0.05466 0.05482 0.05482 0.08135 0.12062 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21913 0.29052 0.29052 0.31906 Eigenvalues --- 0.31906 0.32102 0.32102 0.32137 0.32137 Eigenvalues --- 0.32137 0.32137 RFO step: Lambda=-4.50623586D-03 EMin= 3.15423578D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01919752 RMS(Int)= 0.00010171 Iteration 2 RMS(Cart)= 0.00009073 RMS(Int)= 0.00001914 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001914 ClnCor: largest displacement from symmetrization is 4.13D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89895 -0.00509 0.00000 -0.01724 -0.01724 2.88171 R2 2.10593 -0.01286 0.00000 -0.03947 -0.03947 2.06646 R3 2.10593 -0.01286 0.00000 -0.03947 -0.03947 2.06646 R4 2.10658 -0.01308 0.00000 -0.04018 -0.04018 2.06640 R5 2.89895 -0.00509 0.00000 -0.01724 -0.01724 2.88171 R6 2.11016 -0.01330 0.00000 -0.04111 -0.04111 2.06905 R7 2.11016 -0.01330 0.00000 -0.04111 -0.04111 2.06905 R8 2.10658 -0.01308 0.00000 -0.04018 -0.04018 2.06640 R9 2.10593 -0.01286 0.00000 -0.03947 -0.03947 2.06646 R10 2.10593 -0.01286 0.00000 -0.03947 -0.03947 2.06646 A1 1.93924 -0.00065 0.00000 -0.00511 -0.00514 1.93410 A2 1.93924 -0.00065 0.00000 -0.00511 -0.00514 1.93410 A3 1.93792 0.00152 0.00000 0.01155 0.01155 1.94948 A4 1.88321 0.00018 0.00000 -0.00325 -0.00330 1.87991 A5 1.88086 -0.00020 0.00000 0.00094 0.00095 1.88181 A6 1.88086 -0.00020 0.00000 0.00094 0.00095 1.88181 A7 1.94988 0.00213 0.00000 0.01335 0.01330 1.96318 A8 1.90998 -0.00046 0.00000 0.00002 -0.00002 1.90996 A9 1.90998 -0.00046 0.00000 0.00002 -0.00002 1.90996 A10 1.90998 -0.00046 0.00000 0.00002 -0.00002 1.90996 A11 1.90998 -0.00046 0.00000 0.00002 -0.00002 1.90996 A12 1.87242 -0.00040 0.00000 -0.01458 -0.01459 1.85784 A13 1.93792 0.00152 0.00000 0.01155 0.01155 1.94948 A14 1.93924 -0.00065 0.00000 -0.00511 -0.00514 1.93410 A15 1.93924 -0.00065 0.00000 -0.00511 -0.00514 1.93410 A16 1.88086 -0.00020 0.00000 0.00094 0.00095 1.88181 A17 1.88086 -0.00020 0.00000 0.00094 0.00095 1.88181 A18 1.88321 0.00018 0.00000 -0.00325 -0.00330 1.87991 D1 -1.04848 0.00032 0.00000 0.00549 0.00547 -1.04300 D2 1.06955 0.00083 0.00000 0.01428 0.01427 1.08382 D3 3.11668 -0.00018 0.00000 -0.00331 -0.00333 3.11336 D4 1.04848 -0.00032 0.00000 -0.00549 -0.00547 1.04300 D5 -3.11668 0.00018 0.00000 0.00331 0.00333 -3.11336 D6 -1.06955 -0.00083 0.00000 -0.01428 -0.01427 -1.08382 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02357 0.00050 0.00000 0.00880 0.00880 -1.01477 D9 1.02357 -0.00050 0.00000 -0.00880 -0.00880 1.01477 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04848 0.00032 0.00000 0.00549 0.00547 -1.04300 D12 1.04848 -0.00032 0.00000 -0.00549 -0.00547 1.04300 D13 1.02357 -0.00050 0.00000 -0.00880 -0.00880 1.01477 D14 3.11668 -0.00018 0.00000 -0.00331 -0.00333 3.11336 D15 -1.06955 -0.00083 0.00000 -0.01428 -0.01427 -1.08382 D16 -1.02357 0.00050 0.00000 0.00880 0.00880 -1.01477 D17 1.06955 0.00083 0.00000 0.01428 0.01427 1.08382 D18 -3.11668 0.00018 0.00000 0.00331 0.00333 -3.11336 Item Value Threshold Converged? Maximum Force 0.013301 0.000450 NO RMS Force 0.005568 0.000300 NO Maximum Displacement 0.042095 0.001800 NO RMS Displacement 0.019238 0.001200 NO Predicted change in Energy=-2.288073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002268 0.000000 0.003821 2 6 0 0.007870 0.000000 1.528721 3 6 0 1.420758 0.000000 2.102458 4 1 0 1.413047 0.000000 3.195924 5 1 0 1.974484 -0.883055 1.771706 6 1 0 1.974484 0.883055 1.771706 7 1 0 -0.534677 0.876979 1.896608 8 1 0 -0.534677 -0.876979 1.896608 9 1 0 0.509919 0.883055 -0.388192 10 1 0 0.509919 -0.883055 -0.388192 11 1 0 -1.020956 0.000000 -0.393673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524934 0.000000 3 C 2.535603 1.524934 0.000000 4 H 3.491796 2.180386 1.093493 0.000000 5 H 2.795130 2.169423 1.093525 1.767313 0.000000 6 H 2.795130 2.169423 1.093525 1.767313 1.766111 7 H 2.152950 1.094893 2.152950 2.500189 3.067444 8 H 2.152950 1.094893 2.152950 2.500189 2.512276 9 H 1.093525 2.169423 2.795130 3.800173 3.151073 10 H 1.093525 2.169423 2.795130 3.800173 2.609619 11 H 1.093493 2.180386 3.491796 4.337001 3.800173 6 7 8 9 10 6 H 0.000000 7 H 2.512276 0.000000 8 H 3.067444 1.753958 0.000000 9 H 2.609619 2.512276 3.067444 0.000000 10 H 3.151073 3.067444 2.512276 1.766111 0.000000 11 H 3.800173 2.500189 2.500189 1.767313 1.767313 11 11 H 0.000000 Stoichiometry C3H8 Framework group C2V[C2(C),SGV(C2H2),SGV'(H2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.267801 -0.259797 2 6 0 0.000000 0.000000 0.587614 3 6 0 0.000000 1.267801 -0.259797 4 1 0 0.000000 2.168500 0.360258 5 1 0 0.883055 1.304810 -0.903722 6 1 0 -0.883055 1.304810 -0.903722 7 1 0 -0.876979 0.000000 1.243127 8 1 0 0.876979 0.000000 1.243127 9 1 0 -0.883055 -1.304810 -0.903722 10 1 0 0.883055 -1.304810 -0.903722 11 1 0 0.000000 -2.168500 0.360258 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5157726 8.4779136 7.5042133 Standard basis: 6-31G(d) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.6455657237 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 8.25D-03 NBF= 25 7 11 18 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/359138/Gau-14697.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) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=2678819. 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(RHF) = -118.263330780 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 58 NOA= 10 NOB= 10 NVA= 48 NVB= 48 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1500545968D-01 E2= -0.4452212908D-01 alpha-beta T2 = 0.1022393246D+00 E2= -0.3079591686D+00 beta-beta T2 = 0.1500545968D-01 E2= -0.4452212908D-01 ANorm= 0.1064072481D+01 E2 = -0.3970034268D+00 EUMP2 = -0.11866033420707D+03 IDoAtm=11111111111 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=2662629. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.43D-03 Max=3.20D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.62D-03 Max=1.48D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.22D-04 Max=2.07D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.36D-05 Max=3.28D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.43D-06 Max=7.63D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.85D-06 Max=1.31D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.56D-07 Max=1.58D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.02D-08 Max=2.47D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.71D-09 Max=4.19D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.67D-10 Max=2.80D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=3.48D-11 Max=2.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000047249 0.000000000 -0.000358058 2 6 -0.000028988 0.000000000 0.000019656 3 6 0.000315152 0.000000000 0.000176401 4 1 -0.000333041 0.000000000 0.000271245 5 1 0.000381498 -0.000552910 -0.000288158 6 1 0.000381498 0.000552910 -0.000288158 7 1 -0.000555698 0.000449305 0.000376803 8 1 -0.000555698 -0.000449305 0.000376803 9 1 0.000408881 0.000552910 -0.000247775 10 1 0.000408881 -0.000552910 -0.000247775 11 1 -0.000375236 0.000000000 0.000209017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555698 RMS 0.000351341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761850 RMS 0.000338459 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.18D-03 DEPred=-2.29D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7363D-01 Trust test= 9.53D-01 RLast= 1.25D-01 DXMaxT set to 3.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00315 0.03501 0.04793 0.05416 Eigenvalues --- 0.05416 0.05522 0.05528 0.08290 0.12177 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.21937 0.29052 0.29167 0.31906 Eigenvalues --- 0.31951 0.32021 0.32102 0.32137 0.32137 Eigenvalues --- 0.32137 0.34057 RFO step: Lambda=-7.14271004D-06 EMin= 3.15423578D-03 Quartic linear search produced a step of -0.04671. Iteration 1 RMS(Cart)= 0.00154006 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 2.35D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88171 0.00064 0.00081 0.00122 0.00202 2.88373 R2 2.06646 0.00073 0.00184 0.00014 0.00198 2.06844 R3 2.06646 0.00073 0.00184 0.00014 0.00198 2.06844 R4 2.06640 0.00027 0.00188 -0.00124 0.00063 2.06704 R5 2.88171 0.00064 0.00081 0.00122 0.00202 2.88373 R6 2.06905 0.00076 0.00192 0.00017 0.00209 2.07114 R7 2.06905 0.00076 0.00192 0.00017 0.00209 2.07114 R8 2.06640 0.00027 0.00188 -0.00124 0.00063 2.06704 R9 2.06646 0.00073 0.00184 0.00014 0.00198 2.06844 R10 2.06646 0.00073 0.00184 0.00014 0.00198 2.06844 A1 1.93410 0.00006 0.00024 0.00012 0.00036 1.93446 A2 1.93410 0.00006 0.00024 0.00012 0.00036 1.93446 A3 1.94948 -0.00047 -0.00054 -0.00223 -0.00277 1.94670 A4 1.87991 -0.00004 0.00015 -0.00028 -0.00012 1.87979 A5 1.88181 0.00020 -0.00004 0.00120 0.00115 1.88297 A6 1.88181 0.00020 -0.00004 0.00120 0.00115 1.88297 A7 1.96318 -0.00047 -0.00062 -0.00085 -0.00146 1.96171 A8 1.90996 0.00017 0.00000 0.00101 0.00102 1.91098 A9 1.90996 0.00017 0.00000 0.00101 0.00102 1.91098 A10 1.90996 0.00017 0.00000 0.00101 0.00102 1.91098 A11 1.90996 0.00017 0.00000 0.00101 0.00102 1.91098 A12 1.85784 -0.00022 0.00068 -0.00334 -0.00266 1.85517 A13 1.94948 -0.00047 -0.00054 -0.00223 -0.00277 1.94670 A14 1.93410 0.00006 0.00024 0.00012 0.00036 1.93446 A15 1.93410 0.00006 0.00024 0.00012 0.00036 1.93446 A16 1.88181 0.00020 -0.00004 0.00120 0.00115 1.88297 A17 1.88181 0.00020 -0.00004 0.00120 0.00115 1.88297 A18 1.87991 -0.00004 0.00015 -0.00028 -0.00012 1.87979 D1 -1.04300 -0.00001 -0.00026 0.00010 -0.00016 -1.04316 D2 1.08382 0.00002 -0.00067 0.00153 0.00087 1.08469 D3 3.11336 -0.00005 0.00016 -0.00134 -0.00118 3.11218 D4 1.04300 0.00001 0.00026 -0.00010 0.00016 1.04316 D5 -3.11336 0.00005 -0.00016 0.00134 0.00118 -3.11218 D6 -1.08382 -0.00002 0.00067 -0.00153 -0.00087 -1.08469 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01477 0.00003 -0.00041 0.00144 0.00102 -1.01374 D9 1.01477 -0.00003 0.00041 -0.00144 -0.00102 1.01374 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04300 -0.00001 -0.00026 0.00010 -0.00016 -1.04316 D12 1.04300 0.00001 0.00026 -0.00010 0.00016 1.04316 D13 1.01477 -0.00003 0.00041 -0.00144 -0.00102 1.01374 D14 3.11336 -0.00005 0.00016 -0.00134 -0.00118 3.11218 D15 -1.08382 -0.00002 0.00067 -0.00153 -0.00087 -1.08469 D16 -1.01477 0.00003 -0.00041 0.00144 0.00102 -1.01374 D17 1.08382 0.00002 -0.00067 0.00153 0.00087 1.08469 D18 -3.11336 0.00005 -0.00016 0.00134 0.00118 -3.11218 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.003883 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-9.165762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001697 0.000000 0.003108 2 6 0 0.007331 0.000000 1.529087 3 6 0 1.421631 0.000000 2.102192 4 1 0 1.411684 0.000000 3.195975 5 1 0 1.975905 -0.883862 1.771046 6 1 0 1.975905 0.883862 1.771046 7 1 0 -0.536732 0.876992 1.898001 8 1 0 -0.536732 -0.876992 1.898001 9 1 0 0.511058 0.883862 -0.389268 10 1 0 0.511058 -0.883862 -0.389268 11 1 0 -1.021508 0.000000 -0.392426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526006 0.000000 3 C 2.536142 1.526006 0.000000 4 H 3.491711 2.179615 1.093828 0.000000 5 H 2.796020 2.171415 1.094573 1.769175 0.000000 6 H 2.796020 2.171415 1.094573 1.769175 1.767725 7 H 2.155457 1.096001 2.155457 2.500035 3.070842 8 H 2.155457 1.096001 2.155457 2.500035 2.515852 9 H 1.094573 2.171415 2.796020 3.800830 3.152394 10 H 1.094573 2.171415 2.796020 3.800830 2.610122 11 H 1.093828 2.179615 3.491711 4.335555 3.800830 6 7 8 9 10 6 H 0.000000 7 H 2.515852 0.000000 8 H 3.070842 1.753984 0.000000 9 H 2.610122 2.515852 3.070842 0.000000 10 H 3.152394 3.070842 2.515852 1.767725 0.000000 11 H 3.800830 2.500035 2.500035 1.769175 1.769175 11 11 H 0.000000 Stoichiometry C3H8 Framework group C2V[C2(C),SGV(C2H2),SGV'(H2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.268071 -0.260459 2 6 0 0.000000 0.000000 0.588475 3 6 0 0.000000 1.268071 -0.260459 4 1 0 0.000000 2.167778 0.361625 5 1 0 0.883862 1.305061 -0.905059 6 1 0 -0.883862 1.305061 -0.905059 7 1 0 -0.876992 0.000000 1.245820 8 1 0 0.876992 0.000000 1.245820 9 1 0 -0.883862 -1.305061 -0.905059 10 1 0 0.883862 -1.305061 -0.905059 11 1 0 0.000000 -2.167778 0.361625 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4272305 8.4752801 7.4977058 Standard basis: 6-31G(d) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.5910668467 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 8.27D-03 NBF= 25 7 11 18 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/359138/Gau-14697.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) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2678819. 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(RHF) = -118.263265576 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 58 NOA= 10 NOB= 10 NVA= 48 NVB= 48 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1501303689D-01 E2= -0.4451622111D-01 alpha-beta T2 = 0.1023531490D+00 E2= -0.3080450502D+00 beta-beta T2 = 0.1501303689D-01 E2= -0.4451622111D-01 ANorm= 0.1064133085D+01 E2 = -0.3970774924D+00 EUMP2 = -0.11866034306885D+03 IDoAtm=11111111111 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=2662629. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.44D-03 Max=3.21D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.62D-03 Max=1.48D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.22D-04 Max=2.08D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.36D-05 Max=3.29D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.46D-06 Max=7.68D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.85D-06 Max=1.31D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.57D-07 Max=1.57D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.02D-08 Max=2.44D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.73D-09 Max=4.41D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.68D-10 Max=2.78D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=3.49D-11 Max=2.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000034918 0.000000000 -0.000122493 2 6 0.000059904 0.000000000 -0.000040619 3 6 0.000100874 0.000000000 0.000077770 4 1 -0.000017662 0.000000000 0.000045111 5 1 -0.000043745 0.000008579 -0.000027615 6 1 -0.000043745 -0.000008579 -0.000027615 7 1 0.000004402 0.000037340 -0.000002985 8 1 0.000004402 -0.000037340 -0.000002985 9 1 0.000009466 -0.000008579 0.000050858 10 1 0.000009466 0.000008579 0.000050858 11 1 -0.000048444 0.000000000 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122493 RMS 0.000041277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080209 RMS 0.000029618 Search for a local minimum. Step number 3 out of a maximum of 56 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 DE= -8.86D-06 DEPred=-9.17D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 9.00D-03 DXNew= 6.2838D-01 2.6994D-02 Trust test= 9.67D-01 RLast= 9.00D-03 DXMaxT set to 3.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00315 0.00315 0.03503 0.04731 0.05431 Eigenvalues --- 0.05431 0.05521 0.05548 0.08282 0.12171 Eigenvalues --- 0.15316 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16488 0.22480 0.28964 0.29052 0.31872 Eigenvalues --- 0.31906 0.32020 0.32102 0.32137 0.32137 Eigenvalues --- 0.32137 0.35559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.35593357D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99069 0.00931 Iteration 1 RMS(Cart)= 0.00018052 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.59D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88373 0.00002 -0.00002 0.00012 0.00010 2.88383 R2 2.06844 -0.00002 -0.00002 -0.00002 -0.00004 2.06841 R3 2.06844 -0.00002 -0.00002 -0.00002 -0.00004 2.06841 R4 2.06704 0.00005 -0.00001 0.00015 0.00015 2.06718 R5 2.88373 0.00002 -0.00002 0.00012 0.00010 2.88383 R6 2.07114 0.00003 -0.00002 0.00013 0.00011 2.07125 R7 2.07114 0.00003 -0.00002 0.00013 0.00011 2.07125 R8 2.06704 0.00005 -0.00001 0.00015 0.00015 2.06718 R9 2.06844 -0.00002 -0.00002 -0.00002 -0.00004 2.06841 R10 2.06844 -0.00002 -0.00002 -0.00002 -0.00004 2.06841 A1 1.93446 -0.00006 0.00000 -0.00037 -0.00037 1.93408 A2 1.93446 -0.00006 0.00000 -0.00037 -0.00037 1.93408 A3 1.94670 0.00000 0.00003 0.00003 0.00005 1.94675 A4 1.87979 0.00004 0.00000 0.00012 0.00012 1.87990 A5 1.88297 0.00004 -0.00001 0.00032 0.00031 1.88328 A6 1.88297 0.00004 -0.00001 0.00032 0.00031 1.88328 A7 1.96171 0.00008 0.00001 0.00030 0.00032 1.96203 A8 1.91098 -0.00003 -0.00001 -0.00012 -0.00012 1.91085 A9 1.91098 -0.00003 -0.00001 -0.00012 -0.00012 1.91085 A10 1.91098 -0.00003 -0.00001 -0.00012 -0.00012 1.91085 A11 1.91098 -0.00003 -0.00001 -0.00012 -0.00012 1.91085 A12 1.85517 0.00003 0.00002 0.00015 0.00017 1.85535 A13 1.94670 0.00000 0.00003 0.00003 0.00005 1.94675 A14 1.93446 -0.00006 0.00000 -0.00037 -0.00037 1.93408 A15 1.93446 -0.00006 0.00000 -0.00037 -0.00037 1.93408 A16 1.88297 0.00004 -0.00001 0.00032 0.00031 1.88328 A17 1.88297 0.00004 -0.00001 0.00032 0.00031 1.88328 A18 1.87979 0.00004 0.00000 0.00012 0.00012 1.87990 D1 -1.04316 0.00001 0.00000 0.00017 0.00017 -1.04299 D2 1.08469 0.00001 -0.00001 0.00014 0.00014 1.08483 D3 3.11218 0.00001 0.00001 0.00019 0.00020 3.11238 D4 1.04316 -0.00001 0.00000 -0.00017 -0.00017 1.04299 D5 -3.11218 -0.00001 -0.00001 -0.00019 -0.00020 -3.11238 D6 -1.08469 -0.00001 0.00001 -0.00014 -0.00014 -1.08483 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01374 0.00000 -0.00001 -0.00002 -0.00003 -1.01378 D9 1.01374 0.00000 0.00001 0.00002 0.00003 1.01378 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04316 0.00001 0.00000 0.00017 0.00017 -1.04299 D12 1.04316 -0.00001 0.00000 -0.00017 -0.00017 1.04299 D13 1.01374 0.00000 0.00001 0.00002 0.00003 1.01378 D14 3.11218 0.00001 0.00001 0.00019 0.00020 3.11238 D15 -1.08469 -0.00001 0.00001 -0.00014 -0.00014 -1.08483 D16 -1.01374 0.00000 -0.00001 -0.00002 -0.00003 -1.01378 D17 1.08469 0.00001 -0.00001 0.00014 0.00014 1.08483 D18 -3.11218 -0.00001 -0.00001 -0.00019 -0.00020 -3.11238 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-1.135012D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.526 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.526 -DE/DX = 0.0 ! ! R6 R(2,7) 1.096 -DE/DX = 0.0 ! ! R7 R(2,8) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0946 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,9) 110.8362 -DE/DX = -0.0001 ! ! A2 A(2,1,10) 110.8362 -DE/DX = -0.0001 ! ! A3 A(2,1,11) 111.5378 -DE/DX = 0.0 ! ! A4 A(9,1,10) 107.7038 -DE/DX = 0.0 ! ! A5 A(9,1,11) 107.8861 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.8861 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3978 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 109.4909 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.4909 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.4909 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.4909 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.2936 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5378 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.8362 -DE/DX = -0.0001 ! ! A15 A(2,3,6) 110.8362 -DE/DX = -0.0001 ! ! A16 A(4,3,5) 107.8861 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.8861 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.7038 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -59.7687 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) 62.1481 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 178.3145 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.7687 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) -178.3145 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) -62.1481 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) -58.0832 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) 58.0832 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -59.7687 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 59.7687 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 58.0832 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 178.3145 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -62.1481 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -58.0832 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 62.1481 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) -178.3145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001697 0.000000 0.003108 2 6 0 0.007331 0.000000 1.529087 3 6 0 1.421631 0.000000 2.102192 4 1 0 1.411684 0.000000 3.195975 5 1 0 1.975905 -0.883862 1.771046 6 1 0 1.975905 0.883862 1.771046 7 1 0 -0.536732 0.876992 1.898001 8 1 0 -0.536732 -0.876992 1.898001 9 1 0 0.511058 0.883862 -0.389268 10 1 0 0.511058 -0.883862 -0.389268 11 1 0 -1.021508 0.000000 -0.392426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526006 0.000000 3 C 2.536142 1.526006 0.000000 4 H 3.491711 2.179615 1.093828 0.000000 5 H 2.796020 2.171415 1.094573 1.769175 0.000000 6 H 2.796020 2.171415 1.094573 1.769175 1.767725 7 H 2.155457 1.096001 2.155457 2.500035 3.070842 8 H 2.155457 1.096001 2.155457 2.500035 2.515852 9 H 1.094573 2.171415 2.796020 3.800830 3.152394 10 H 1.094573 2.171415 2.796020 3.800830 2.610122 11 H 1.093828 2.179615 3.491711 4.335555 3.800830 6 7 8 9 10 6 H 0.000000 7 H 2.515852 0.000000 8 H 3.070842 1.753984 0.000000 9 H 2.610122 2.515852 3.070842 0.000000 10 H 3.152394 3.070842 2.515852 1.767725 0.000000 11 H 3.800830 2.500035 2.500035 1.769175 1.769175 11 11 H 0.000000 Stoichiometry C3H8 Framework group C2V[C2(C),SGV(C2H2),SGV'(H2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.268071 -0.260459 2 6 0 0.000000 0.000000 0.588475 3 6 0 0.000000 1.268071 -0.260459 4 1 0 0.000000 2.167778 0.361625 5 1 0 0.883862 1.305061 -0.905059 6 1 0 -0.883862 1.305061 -0.905059 7 1 0 -0.876992 0.000000 1.245820 8 1 0 0.876992 0.000000 1.245820 9 1 0 -0.883862 -1.305061 -0.905059 10 1 0 0.883862 -1.305061 -0.905059 11 1 0 0.000000 -2.167778 0.361625 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4272305 8.4752801 7.4977058 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.21805 -11.21072 -11.21068 -1.05271 -0.92396 Alpha occ. eigenvalues -- -0.79844 -0.62344 -0.59704 -0.54907 -0.53012 Alpha occ. eigenvalues -- -0.47480 -0.47464 -0.46673 Alpha virt. eigenvalues -- 0.23270 0.29513 0.29604 0.29612 0.31675 Alpha virt. eigenvalues -- 0.34132 0.34964 0.35336 0.39353 0.44241 Alpha virt. eigenvalues -- 0.71327 0.71565 0.74886 0.76111 0.78676 Alpha virt. eigenvalues -- 0.93932 0.97763 0.97824 1.01736 1.14243 Alpha virt. eigenvalues -- 1.16211 1.17201 1.18713 1.20343 1.22846 Alpha virt. eigenvalues -- 1.23962 1.25087 1.25559 1.64105 1.73688 Alpha virt. eigenvalues -- 1.75272 1.81474 2.03977 2.20674 2.24573 Alpha virt. eigenvalues -- 2.29244 2.35671 2.42052 2.57182 2.59567 Alpha virt. eigenvalues -- 2.67164 2.72865 2.76227 2.92134 3.03119 Alpha virt. eigenvalues -- 4.57168 4.70796 4.88997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107938 0.338554 -0.062377 0.004449 -0.003322 -0.003322 2 C 0.338554 5.044961 0.338554 -0.035685 -0.038898 -0.038898 3 C -0.062377 0.338554 5.107938 0.393910 0.390809 0.390809 4 H 0.004449 -0.035685 0.393910 0.538185 -0.027644 -0.027644 5 H -0.003322 -0.038898 0.390809 -0.027644 0.549780 -0.029547 6 H -0.003322 -0.038898 0.390809 -0.027644 -0.029547 0.549780 7 H -0.041807 0.401849 -0.041807 -0.002517 0.004337 -0.003115 8 H -0.041807 0.401849 -0.041807 -0.002517 -0.003115 0.004337 9 H 0.390809 -0.038898 -0.003322 -0.000069 0.000081 0.002838 10 H 0.390809 -0.038898 -0.003322 -0.000069 0.002838 0.000081 11 H 0.393910 -0.035685 0.004449 -0.000097 -0.000069 -0.000069 7 8 9 10 11 1 C -0.041807 -0.041807 0.390809 0.390809 0.393910 2 C 0.401849 0.401849 -0.038898 -0.038898 -0.035685 3 C -0.041807 -0.041807 -0.003322 -0.003322 0.004449 4 H -0.002517 -0.002517 -0.000069 -0.000069 -0.000097 5 H 0.004337 -0.003115 0.000081 0.002838 -0.000069 6 H -0.003115 0.004337 0.002838 0.000081 -0.000069 7 H 0.562956 -0.032641 -0.003115 0.004337 -0.002517 8 H -0.032641 0.562956 0.004337 -0.003115 -0.002517 9 H -0.003115 0.004337 0.549780 -0.029547 -0.027644 10 H 0.004337 -0.003115 -0.029547 0.549780 -0.027644 11 H -0.002517 -0.002517 -0.027644 -0.027644 0.538185 Mulliken charges: 1 1 C -0.473835 2 C -0.298807 3 C -0.473835 4 H 0.159698 5 H 0.154750 6 H 0.154750 7 H 0.154041 8 H 0.154041 9 H 0.154750 10 H 0.154750 11 H 0.159698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004637 2 C 0.009275 3 C -0.004637 Electronic spatial extent (au): = 226.5165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0650 Tot= 0.0650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5585 YY= -22.3779 ZZ= -21.9952 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4187 YY= -0.4007 ZZ= -0.0180 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1911 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4743 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4557 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.8250 YYYY= -201.3377 ZZZZ= -70.2311 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.6875 XXZZ= -16.9175 YYZZ= -44.9052 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.259106684666D+01 E-N=-4.395863877821D+02 KE= 1.181385285197D+02 Symmetry A1 KE= 7.321150650721D+01 Symmetry A2 KE= 1.981949010287D+00 Symmetry B1 KE= 3.791016468985D+00 Symmetry B2 KE= 3.915405653318D+01 B after Tr= -0.000770 0.000000 0.000522 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.52600571 B2=1.52600571 B3=1.0938285 B4=1.09457292 B5=1.09457292 B6=1.09600061 B7=1.09600061 B8=1.09457292 B9=1.09457292 B10=1.0938285 A1=112.39781422 A2=111.53778372 A3=110.83616173 A4=110.83616173 A5=109.49089833 A6=109.49089833 A7=110.83616173 A8=110.83616173 A9=111.53778372 D1=180. D2=-59.76866363 D3=59.76866363 D4=121.91679423 D5=-121.91679423 D6=-59.76866363 D7=59.76866363 D8=180. 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C3H8\ZDANOVSKAIA\06-Apr-201 9\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Propane (C3H8)\\0,1\C ,-0.0016972881,0.,0.0031082245\C,0.0073309494,0.,1.5290872302\C,1.4216 310448,0.,2.1021916494\H,1.4116838231,0.,3.1959749158\H,1.9759053058,- 0.8838623429,1.7710462571\H,1.9759053058,0.8838623429,1.7710462571\H,- 0.5367322535,0.8769921705,1.898000901\H,-0.5367322535,-0.8769921705,1. 898000901\H,0.5110578127,0.8838623429,-0.3892684236\H,0.5110578127,-0. 8838623429,-0.3892684236\H,-1.0215078776,0.,-0.3924257721\\Version=EM6 4L-G09RevD.01\State=1-A1\HF=-118.2632656\MP2=-118.6603431\RMSD=7.724e- 09\RMSF=4.128e-05\Dipole=-0.0170536,0.,0.0115635\PG=C02V [C2(C1),SGV(C 2H2),SGV'(H2),X(H4)]\\@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 16:59:31 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359138/Gau-14697.chk" -------------- Propane (C3H8) -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.001697288,0.,0.0031082244 C,0,0.0073309494,0.,1.5290872302 C,0,1.4216310448,0.,2.1021916494 H,0,1.4116838232,0.,3.1959749158 H,0,1.9759053059,-0.8838623429,1.771046257 H,0,1.9759053059,0.8838623429,1.771046257 H,0,-0.5367322535,0.8769921705,1.898000901 H,0,-0.5367322535,-0.8769921705,1.898000901 H,0,0.5110578128,0.8838623429,-0.3892684236 H,0,0.5110578128,-0.8838623429,-0.3892684236 H,0,-1.0215078775,0.,-0.3924257722 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.526 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.526 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.096 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.096 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0938 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0946 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 110.8362 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.8362 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.5378 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 107.7038 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 107.8861 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 107.8861 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3978 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.4909 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.4909 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.4909 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.4909 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.2936 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5378 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.8362 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 110.8362 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.8861 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.8861 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.7038 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -59.7687 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) 62.1481 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 178.3145 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 59.7687 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,7) -178.3145 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) -62.1481 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,7) -58.0832 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,8) 58.0832 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -59.7687 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 59.7687 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 58.0832 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 178.3145 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -62.1481 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -58.0832 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,5) 62.1481 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,6) -178.3145 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 -0.001697 0.000000 0.003108 2 6 0 0.007331 0.000000 1.529087 3 6 0 1.421631 0.000000 2.102192 4 1 0 1.411684 0.000000 3.195975 5 1 0 1.975905 -0.883862 1.771046 6 1 0 1.975905 0.883862 1.771046 7 1 0 -0.536732 0.876992 1.898001 8 1 0 -0.536732 -0.876992 1.898001 9 1 0 0.511058 0.883862 -0.389268 10 1 0 0.511058 -0.883862 -0.389268 11 1 0 -1.021508 0.000000 -0.392426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526006 0.000000 3 C 2.536142 1.526006 0.000000 4 H 3.491711 2.179615 1.093828 0.000000 5 H 2.796020 2.171415 1.094573 1.769175 0.000000 6 H 2.796020 2.171415 1.094573 1.769175 1.767725 7 H 2.155457 1.096001 2.155457 2.500035 3.070842 8 H 2.155457 1.096001 2.155457 2.500035 2.515852 9 H 1.094573 2.171415 2.796020 3.800830 3.152394 10 H 1.094573 2.171415 2.796020 3.800830 2.610122 11 H 1.093828 2.179615 3.491711 4.335555 3.800830 6 7 8 9 10 6 H 0.000000 7 H 2.515852 0.000000 8 H 3.070842 1.753984 0.000000 9 H 2.610122 2.515852 3.070842 0.000000 10 H 3.152394 3.070842 2.515852 1.767725 0.000000 11 H 3.800830 2.500035 2.500035 1.769175 1.769175 11 11 H 0.000000 Stoichiometry C3H8 Framework group C2V[C2(C),SGV(C2H2),SGV'(H2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.268071 -0.260459 2 6 0 0.000000 0.000000 0.588475 3 6 0 0.000000 1.268071 -0.260459 4 1 0 0.000000 2.167778 0.361625 5 1 0 0.883862 1.305061 -0.905059 6 1 0 -0.883862 1.305061 -0.905059 7 1 0 -0.876992 0.000000 1.245820 8 1 0 0.876992 0.000000 1.245820 9 1 0 -0.883862 -1.305061 -0.905059 10 1 0 0.883862 -1.305061 -0.905059 11 1 0 0.000000 -2.167778 0.361625 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4272305 8.4752801 7.4977058 Standard basis: 6-31G(d) (6D, 7F) There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 61 basis functions, 116 primitive gaussians, 61 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 82.5910668467 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 61 RedAO= T EigKep= 8.27D-03 NBF= 25 7 11 18 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 11 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/359138/Gau-14697.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) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2678819. 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(RHF) = -118.263265576 A.U. after 1 cycles NFock= 1 Conv=0.84D-09 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 61 NBasis= 61 NAE= 13 NBE= 13 NFC= 3 NFV= 0 NROrb= 58 NOA= 10 NOB= 10 NVA= 48 NVB= 48 Disk-based method using ON**2 memory for 10 occupieds at a time. Permanent disk used for amplitudes= 477360 words. Estimated scratch disk usage= 2672890 words. Actual scratch disk usage= 2672890 words. JobTyp=1 Pass 1: I= 4 to 13 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1501303689D-01 E2= -0.4451622109D-01 alpha-beta T2 = 0.1023531490D+00 E2= -0.3080450502D+00 beta-beta T2 = 0.1501303689D-01 E2= -0.4451622109D-01 ANorm= 0.1064133085D+01 E2 = -0.3970774924D+00 EUMP2 = -0.11866034306884D+03 G2DrvN: will do 12 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=11111111111 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=2661489. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 36. 33 vectors produced by pass 0 Test12= 1.73D-15 2.78D-09 XBig12= 7.67D+00 1.31D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.73D-15 2.78D-09 XBig12= 1.01D-01 9.02D-02. 33 vectors produced by pass 2 Test12= 1.73D-15 2.78D-09 XBig12= 8.04D-04 8.74D-03. 33 vectors produced by pass 3 Test12= 1.73D-15 2.78D-09 XBig12= 3.57D-06 5.18D-04. 33 vectors produced by pass 4 Test12= 1.73D-15 2.78D-09 XBig12= 1.63D-08 4.50D-05. 33 vectors produced by pass 5 Test12= 1.73D-15 2.78D-09 XBig12= 4.50D-11 1.39D-06. 11 vectors produced by pass 6 Test12= 1.73D-15 2.78D-09 XBig12= 1.10D-13 8.87D-08. 2 vectors produced by pass 7 Test12= 1.73D-15 2.78D-09 XBig12= 5.22D-16 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 211 with 36 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 778752 In DefCFB: NBatch= 1 ICI= 13 ICA= 48 LFMax= 16 Large arrays: LIAPS= 9287616 LIARS= 3996720 words. Semi-Direct transformation. ModeAB= 4 MOrb= 13 LenV= 33323583 LASXX= 1232985 LTotXX= 1232985 LenRXX= 2528266 LTotAB= 1295281 MaxLAS= 752557 LenRXY= 0 NonZer= 3761251 LenScr= 6345216 LnRSAI= 752557 LnScr1= 1692672 LExtra= 0 Total= 11318711 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 13. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1501303689D-01 E2= -0.4451622109D-01 alpha-beta T2 = 0.1023531490D+00 E2= -0.3080450502D+00 beta-beta T2 = 0.1501303689D-01 E2= -0.4451622109D-01 ANorm= 0.1504911441D+01 E2 = -0.3970774924D+00 EUMP2 = -0.11866034306884D+03 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.44D-03 Max=3.21D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.62D-03 Max=1.48D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.22D-04 Max=2.08D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.36D-05 Max=3.29D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.46D-06 Max=7.68D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.85D-06 Max=1.31D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.57D-07 Max=1.57D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.02D-08 Max=2.44D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.73D-09 Max=4.41D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.68D-10 Max=2.78D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=3.49D-11 Max=2.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. R2 and R3 integrals will be kept in memory, NReq= 4397772. DD1Dir will call FoFMem 1 times, MxPair= 182 NAB= 91 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.21805 -11.21072 -11.21068 -1.05271 -0.92396 Alpha occ. eigenvalues -- -0.79844 -0.62344 -0.59704 -0.54907 -0.53012 Alpha occ. eigenvalues -- -0.47480 -0.47464 -0.46673 Alpha virt. eigenvalues -- 0.23270 0.29513 0.29604 0.29612 0.31675 Alpha virt. eigenvalues -- 0.34132 0.34964 0.35336 0.39353 0.44241 Alpha virt. eigenvalues -- 0.71327 0.71565 0.74886 0.76111 0.78676 Alpha virt. eigenvalues -- 0.93932 0.97763 0.97824 1.01736 1.14243 Alpha virt. eigenvalues -- 1.16211 1.17201 1.18713 1.20343 1.22846 Alpha virt. eigenvalues -- 1.23962 1.25087 1.25559 1.64105 1.73688 Alpha virt. eigenvalues -- 1.75272 1.81474 2.03977 2.20674 2.24573 Alpha virt. eigenvalues -- 2.29244 2.35671 2.42052 2.57182 2.59567 Alpha virt. eigenvalues -- 2.67164 2.72865 2.76227 2.92134 3.03119 Alpha virt. eigenvalues -- 4.57168 4.70796 4.88997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107938 0.338554 -0.062377 0.004449 -0.003322 -0.003322 2 C 0.338554 5.044961 0.338554 -0.035685 -0.038898 -0.038898 3 C -0.062377 0.338554 5.107938 0.393910 0.390809 0.390809 4 H 0.004449 -0.035685 0.393910 0.538185 -0.027644 -0.027644 5 H -0.003322 -0.038898 0.390809 -0.027644 0.549780 -0.029547 6 H -0.003322 -0.038898 0.390809 -0.027644 -0.029547 0.549780 7 H -0.041807 0.401849 -0.041807 -0.002517 0.004337 -0.003115 8 H -0.041807 0.401849 -0.041807 -0.002517 -0.003115 0.004337 9 H 0.390809 -0.038898 -0.003322 -0.000069 0.000081 0.002838 10 H 0.390809 -0.038898 -0.003322 -0.000069 0.002838 0.000081 11 H 0.393910 -0.035685 0.004449 -0.000097 -0.000069 -0.000069 7 8 9 10 11 1 C -0.041807 -0.041807 0.390809 0.390809 0.393910 2 C 0.401849 0.401849 -0.038898 -0.038898 -0.035685 3 C -0.041807 -0.041807 -0.003322 -0.003322 0.004449 4 H -0.002517 -0.002517 -0.000069 -0.000069 -0.000097 5 H 0.004337 -0.003115 0.000081 0.002838 -0.000069 6 H -0.003115 0.004337 0.002838 0.000081 -0.000069 7 H 0.562956 -0.032641 -0.003115 0.004337 -0.002517 8 H -0.032641 0.562956 0.004337 -0.003115 -0.002517 9 H -0.003115 0.004337 0.549780 -0.029547 -0.027644 10 H 0.004337 -0.003115 -0.029547 0.549780 -0.027644 11 H -0.002517 -0.002517 -0.027644 -0.027644 0.538185 Mulliken charges: 1 1 C -0.473835 2 C -0.298807 3 C -0.473835 4 H 0.159698 5 H 0.154750 6 H 0.154750 7 H 0.154041 8 H 0.154041 9 H 0.154750 10 H 0.154750 11 H 0.159698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004637 2 C 0.009275 3 C -0.004637 APT charges: 1 1 C 0.055421 2 C 0.119592 3 C 0.055421 4 H -0.024564 5 H -0.021137 6 H -0.021137 7 H -0.048378 8 H -0.048378 9 H -0.021137 10 H -0.021137 11 H -0.024564 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011418 2 C 0.022836 3 C -0.011418 Electronic spatial extent (au): = 226.5165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0650 Tot= 0.0650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5585 YY= -22.3779 ZZ= -21.9952 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4187 YY= -0.4007 ZZ= -0.0180 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1911 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4743 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4557 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.8250 YYYY= -201.3377 ZZZZ= -70.2311 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.6875 XXZZ= -16.9175 YYZZ= -44.9052 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.259106684666D+01 E-N=-4.395863877228D+02 KE= 1.181385284852D+02 Symmetry A1 KE= 7.321150647297D+01 Symmetry A2 KE= 1.981949018803D+00 Symmetry B1 KE= 3.791016452717D+00 Symmetry B2 KE= 3.915405654070D+01 Exact polarizability: 31.248 0.000 34.765 0.000 0.000 31.748 Approx polarizability: 28.073 0.000 26.397 0.000 0.000 27.262 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0870 -4.4899 -0.0007 -0.0005 -0.0003 6.1091 Low frequencies --- 234.3858 291.2239 379.0800 Diagonal vibrational polarizability: 0.5256883 0.3386877 0.3764489 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 A2 B1 A1 Frequencies -- 234.3855 291.2238 379.0800 Red. masses -- 1.0282 1.1357 2.0638 Frc consts -- 0.0333 0.0568 0.1747 IR Inten -- 0.0000 0.0001 0.1187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.17 -0.06 2 6 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.17 3 6 0.03 0.00 0.00 0.04 0.00 0.00 0.00 -0.17 -0.06 4 1 -0.36 0.00 0.00 0.46 0.00 0.00 0.00 0.02 -0.35 5 1 0.24 0.18 0.30 -0.10 -0.26 -0.21 -0.01 -0.39 -0.08 6 1 0.24 -0.18 -0.30 -0.10 0.26 0.21 0.01 -0.39 -0.08 7 1 0.00 0.01 0.00 -0.16 0.00 -0.09 -0.01 0.00 0.15 8 1 0.00 -0.01 0.00 -0.16 0.00 0.09 0.01 0.00 0.15 9 1 -0.24 -0.18 0.30 -0.10 -0.26 0.21 0.01 0.39 -0.08 10 1 -0.24 0.18 -0.30 -0.10 0.26 -0.21 -0.01 0.39 -0.08 11 1 0.36 0.00 0.00 0.46 0.00 0.00 0.00 -0.02 -0.35 4 5 6 B1 A1 A2 Frequencies -- 773.4069 913.9908 939.7996 Red. masses -- 1.0767 2.4864 1.0959 Frc consts -- 0.3795 1.2238 0.5703 IR Inten -- 3.6077 0.9781 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.21 0.06 -0.06 0.00 0.00 2 6 -0.08 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 3 6 -0.02 0.00 0.00 0.00 -0.21 0.06 0.06 0.00 0.00 4 1 0.11 0.00 0.00 0.00 -0.45 0.41 -0.19 0.00 0.00 5 1 0.13 -0.21 0.19 0.02 0.01 0.11 -0.12 0.31 -0.23 6 1 0.13 0.21 -0.19 -0.02 0.01 0.11 -0.12 -0.31 0.23 7 1 0.28 0.00 0.46 0.00 0.00 -0.19 0.00 0.36 0.00 8 1 0.28 0.00 -0.46 0.00 0.00 -0.19 0.00 -0.36 0.00 9 1 0.13 -0.21 -0.19 -0.02 -0.01 0.11 0.12 -0.31 -0.23 10 1 0.13 0.21 0.19 0.02 -0.01 0.11 0.12 0.31 0.23 11 1 0.11 0.00 0.00 0.00 0.45 0.41 0.19 0.00 0.00 7 8 9 B2 B2 A1 Frequencies -- 960.5526 1110.3169 1221.6537 Red. masses -- 1.1767 2.3194 1.7787 Frc consts -- 0.6397 1.6847 1.5640 IR Inten -- 2.7723 0.2542 1.1688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.08 0.00 -0.13 -0.11 0.00 -0.04 0.13 2 6 0.00 0.04 0.00 0.00 0.25 0.00 0.00 0.00 -0.19 3 6 0.00 0.03 0.08 0.00 -0.13 0.11 0.00 0.04 0.13 4 1 0.00 0.33 -0.36 0.00 -0.15 0.13 0.00 0.30 -0.28 5 1 -0.03 -0.32 0.01 0.01 -0.17 0.13 -0.06 -0.36 0.02 6 1 0.03 -0.32 0.01 -0.01 -0.17 0.13 0.06 -0.36 0.02 7 1 0.00 -0.22 0.00 0.00 0.56 0.00 0.01 0.00 -0.18 8 1 0.00 -0.22 0.00 0.00 0.56 0.00 -0.01 0.00 -0.18 9 1 -0.03 -0.32 -0.01 0.01 -0.17 -0.13 0.06 0.36 0.02 10 1 0.03 -0.32 -0.01 -0.01 -0.17 -0.13 -0.06 0.36 0.02 11 1 0.00 0.33 0.36 0.00 -0.15 -0.13 0.00 -0.30 -0.28 10 11 12 B1 A2 B2 Frequencies -- 1265.5729 1359.3148 1415.8598 Red. masses -- 1.6585 1.1238 1.4085 Frc consts -- 1.5651 1.2234 1.6636 IR Inten -- 0.1584 0.0000 1.6076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.07 0.00 0.00 0.00 -0.01 0.05 2 6 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.00 3 6 -0.12 0.00 0.00 -0.07 0.00 0.00 0.00 -0.01 -0.05 4 1 0.21 0.00 0.00 0.09 0.00 0.00 0.00 -0.21 0.23 5 1 0.09 -0.26 0.26 0.04 -0.14 0.14 0.10 -0.07 0.11 6 1 0.09 0.26 -0.26 0.04 0.14 -0.14 -0.10 -0.07 0.11 7 1 -0.10 0.00 -0.37 0.00 0.64 0.00 0.00 -0.58 0.00 8 1 -0.10 0.00 0.37 0.00 -0.64 0.00 0.00 -0.58 0.00 9 1 0.09 -0.26 -0.26 -0.04 0.14 0.14 0.10 -0.07 -0.11 10 1 0.09 0.26 0.26 -0.04 -0.14 -0.14 -0.10 -0.07 -0.11 11 1 0.21 0.00 0.00 -0.09 0.00 0.00 0.00 -0.21 -0.23 13 14 15 B2 A1 A2 Frequencies -- 1468.0444 1481.0438 1555.7931 Red. masses -- 1.3387 1.2409 1.0423 Frc consts -- 1.6998 1.6037 1.4864 IR Inten -- 5.4054 3.1216 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.04 0.00 0.08 0.06 0.04 0.00 0.00 2 6 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.10 -0.04 0.00 -0.08 0.06 -0.04 0.00 0.00 4 1 0.00 -0.16 0.31 0.00 0.21 -0.35 0.51 0.00 0.00 5 1 0.10 -0.38 0.09 -0.15 0.34 -0.14 0.04 0.33 0.11 6 1 -0.10 -0.38 0.09 0.15 0.34 -0.14 0.04 -0.33 -0.11 7 1 0.00 0.21 0.00 -0.01 0.00 -0.03 0.00 -0.04 0.00 8 1 0.00 0.21 0.00 0.01 0.00 -0.03 0.00 0.04 0.00 9 1 0.10 -0.38 -0.09 0.15 -0.34 -0.14 -0.04 -0.33 0.11 10 1 -0.10 -0.38 -0.09 -0.15 -0.34 -0.14 -0.04 0.33 -0.11 11 1 0.00 -0.16 -0.31 0.00 -0.21 -0.35 -0.51 0.00 0.00 16 17 18 A1 B2 B1 Frequencies -- 1557.4652 1562.3771 1573.5338 Red. masses -- 1.0497 1.0527 1.0422 Frc consts -- 1.5002 1.5140 1.5204 IR Inten -- 0.0109 2.2099 12.7295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.01 -0.04 -0.04 0.00 0.00 2 6 0.00 0.00 -0.06 0.00 0.03 0.00 -0.03 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.04 -0.04 0.00 0.00 4 1 0.00 -0.08 0.13 0.00 -0.13 0.22 0.50 0.00 0.00 5 1 -0.16 -0.05 -0.22 -0.28 -0.08 -0.36 0.03 0.33 0.10 6 1 0.16 -0.05 -0.22 0.28 -0.08 -0.36 0.03 -0.33 -0.10 7 1 0.35 0.00 0.44 0.00 -0.07 0.00 0.00 0.00 0.04 8 1 -0.35 0.00 0.44 0.00 -0.07 0.00 0.00 0.00 -0.04 9 1 0.16 0.05 -0.22 -0.28 -0.08 0.36 0.03 0.33 -0.10 10 1 -0.16 0.05 -0.22 0.28 -0.08 0.36 0.03 -0.33 0.10 11 1 0.00 0.08 0.13 0.00 -0.13 -0.22 0.50 0.00 0.00 19 20 21 A1 B2 A1 Frequencies -- 1578.2129 3099.8800 3101.1845 Red. masses -- 1.0822 1.0356 1.0384 Frc consts -- 1.5882 5.8629 5.8838 IR Inten -- 4.2645 28.3255 5.4127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 0.03 0.02 0.00 0.03 0.02 2 6 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.02 3 6 0.00 0.02 0.02 0.00 0.03 -0.02 0.00 -0.03 0.02 4 1 0.00 -0.11 0.20 0.00 -0.31 -0.23 0.00 0.29 0.21 5 1 -0.22 -0.08 -0.29 -0.34 -0.01 0.24 0.34 0.01 -0.24 6 1 0.22 -0.08 -0.29 0.34 -0.01 0.24 -0.34 0.01 -0.24 7 1 -0.27 0.00 -0.31 0.00 0.00 0.00 -0.14 0.00 0.10 8 1 0.27 0.00 -0.31 0.00 0.00 0.00 0.14 0.00 0.10 9 1 0.22 0.08 -0.29 -0.34 -0.01 -0.24 -0.34 -0.01 -0.24 10 1 -0.22 0.08 -0.29 0.34 -0.01 -0.24 0.34 -0.01 -0.24 11 1 0.00 0.11 0.20 0.00 -0.31 0.23 0.00 -0.29 0.21 22 23 24 A1 B1 A2 Frequencies -- 3104.6859 3146.7188 3184.6704 Red. masses -- 1.0590 1.1039 1.1035 Frc consts -- 6.0144 6.4403 6.5942 IR Inten -- 34.2242 6.4465 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 2 6 0.00 0.00 0.07 0.09 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 4 1 0.00 0.12 0.09 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.06 0.00 -0.05 0.14 0.00 -0.11 0.40 0.01 -0.30 6 1 -0.06 0.00 -0.05 0.14 0.00 0.11 0.40 -0.01 0.30 7 1 0.56 0.00 -0.39 -0.52 0.00 0.40 0.00 0.00 0.00 8 1 -0.56 0.00 -0.39 -0.52 0.00 -0.40 0.00 0.00 0.00 9 1 -0.06 0.00 -0.05 0.14 0.00 0.11 -0.40 -0.01 -0.30 10 1 0.06 0.00 -0.05 0.14 0.00 -0.11 -0.40 0.01 0.30 11 1 0.00 -0.12 0.09 -0.01 0.00 0.00 0.01 0.00 0.00 25 26 27 B2 B1 A1 Frequencies -- 3190.8109 3192.0390 3192.4723 Red. masses -- 1.1035 1.1036 1.1023 Frc consts -- 6.6196 6.6250 6.6191 IR Inten -- 22.5151 77.5464 40.3156 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.05 0.06 0.00 0.00 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.04 -0.05 0.06 0.00 0.00 0.00 -0.04 -0.05 4 1 0.00 0.49 0.34 0.01 0.00 0.00 0.00 0.48 0.34 5 1 -0.22 -0.01 0.15 -0.37 -0.01 0.28 -0.22 -0.02 0.15 6 1 0.22 -0.01 0.15 -0.37 0.01 -0.28 0.22 -0.02 0.15 7 1 0.00 0.00 0.00 -0.20 0.00 0.15 -0.06 0.00 0.04 8 1 0.00 0.00 0.00 -0.20 0.00 -0.15 0.06 0.00 0.04 9 1 -0.22 -0.01 -0.15 -0.37 -0.01 -0.28 0.22 0.02 0.15 10 1 0.22 -0.01 -0.15 -0.37 0.01 0.28 -0.22 0.02 0.15 11 1 0.00 0.49 -0.34 0.01 0.00 0.00 0.00 -0.48 0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 44.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 61.328952 212.941778 240.705792 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.41228 0.40675 0.35983 Rotational constants (GHZ): 29.42723 8.47528 7.49771 Zero-point vibrational energy 280249.7 (Joules/Mol) 66.98128 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 337.23 419.01 545.41 1112.76 1315.03 (Kelvin) 1352.16 1382.02 1597.50 1757.68 1820.87 1955.75 2037.10 2112.19 2130.89 2238.44 2240.84 2247.91 2263.96 2270.69 4460.03 4461.91 4466.95 4527.42 4582.02 4590.86 4592.63 4593.25 Zero-point correction= 0.106741 (Hartree/Particle) Thermal correction to Energy= 0.111169 Thermal correction to Enthalpy= 0.112113 Thermal correction to Gibbs Free Energy= 0.081824 Sum of electronic and zero-point Energies= -118.553602 Sum of electronic and thermal Energies= -118.549174 Sum of electronic and thermal Enthalpies= -118.548230 Sum of electronic and thermal Free Energies= -118.578519 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.760 14.314 63.749 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.275 Rotational 0.889 2.981 21.291 Vibrational 67.982 8.352 5.184 Vibration 1 0.654 1.788 1.845 Vibration 2 0.687 1.690 1.467 Vibration 3 0.749 1.515 1.043 Q Log10(Q) Ln(Q) Total Bot 0.231117D-37 -37.636168 -86.660480 Total V=0 0.289331D+12 11.461395 26.390837 Vib (Bot) 0.200331D-48 -48.698251 -112.131868 Vib (Bot) 1 0.838693D+00 -0.076397 -0.175910 Vib (Bot) 2 0.656215D+00 -0.182954 -0.421266 Vib (Bot) 3 0.477266D+00 -0.321240 -0.739682 Vib (V=0) 0.250791D+01 0.399312 0.919449 Vib (V=0) 1 0.147643D+01 0.169211 0.389624 Vib (V=0) 2 0.132500D+01 0.122215 0.281409 Vib (V=0) 3 0.119122D+01 0.075991 0.174976 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114964D+08 7.060560 16.257541 Rotational 0.100351D+05 4.001523 9.213847 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034917 0.000000000 -0.000122491 2 6 0.000059907 0.000000000 -0.000040621 3 6 0.000100873 0.000000000 0.000077768 4 1 -0.000017661 0.000000000 0.000045111 5 1 -0.000043745 0.000008580 -0.000027615 6 1 -0.000043745 -0.000008580 -0.000027615 7 1 0.000004400 0.000037341 -0.000002984 8 1 0.000004400 -0.000037341 -0.000002984 9 1 0.000009466 -0.000008580 0.000050858 10 1 0.000009466 0.000008580 0.000050858 11 1 -0.000048444 0.000000000 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122491 RMS 0.000041276 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080206 RMS 0.000029618 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. ITU= 0 Eigenvalues --- 0.00255 0.00310 0.03758 0.04264 0.04918 Eigenvalues --- 0.04972 0.05052 0.05083 0.07465 0.10756 Eigenvalues --- 0.13009 0.13402 0.13662 0.15094 0.16017 Eigenvalues --- 0.17404 0.22928 0.31842 0.32666 0.34491 Eigenvalues --- 0.35196 0.35208 0.35266 0.35296 0.35526 Eigenvalues --- 0.35839 0.35946 Angle between quadratic step and forces= 28.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018074 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.42D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88373 0.00002 0.00000 0.00014 0.00014 2.88387 R2 2.06844 -0.00002 0.00000 -0.00006 -0.00006 2.06838 R3 2.06844 -0.00002 0.00000 -0.00006 -0.00006 2.06838 R4 2.06704 0.00005 0.00000 0.00009 0.00009 2.06712 R5 2.88373 0.00002 0.00000 0.00014 0.00014 2.88387 R6 2.07114 0.00003 0.00000 0.00008 0.00008 2.07122 R7 2.07114 0.00003 0.00000 0.00008 0.00008 2.07122 R8 2.06704 0.00005 0.00000 0.00009 0.00009 2.06712 R9 2.06844 -0.00002 0.00000 -0.00006 -0.00006 2.06838 R10 2.06844 -0.00002 0.00000 -0.00006 -0.00006 2.06838 A1 1.93446 -0.00006 0.00000 -0.00038 -0.00038 1.93407 A2 1.93446 -0.00006 0.00000 -0.00038 -0.00038 1.93407 A3 1.94670 0.00000 0.00000 -0.00004 -0.00004 1.94666 A4 1.87979 0.00004 0.00000 0.00016 0.00016 1.87995 A5 1.88297 0.00004 0.00000 0.00034 0.00034 1.88331 A6 1.88297 0.00004 0.00000 0.00034 0.00034 1.88331 A7 1.96171 0.00008 0.00000 0.00028 0.00028 1.96199 A8 1.91098 -0.00003 0.00000 -0.00012 -0.00012 1.91085 A9 1.91098 -0.00003 0.00000 -0.00012 -0.00012 1.91085 A10 1.91098 -0.00003 0.00000 -0.00012 -0.00012 1.91085 A11 1.91098 -0.00003 0.00000 -0.00012 -0.00012 1.91085 A12 1.85517 0.00003 0.00000 0.00021 0.00021 1.85538 A13 1.94670 0.00000 0.00000 -0.00004 -0.00004 1.94666 A14 1.93446 -0.00006 0.00000 -0.00038 -0.00038 1.93407 A15 1.93446 -0.00006 0.00000 -0.00038 -0.00038 1.93407 A16 1.88297 0.00004 0.00000 0.00034 0.00034 1.88331 A17 1.88297 0.00004 0.00000 0.00034 0.00034 1.88331 A18 1.87979 0.00004 0.00000 0.00016 0.00016 1.87995 D1 -1.04316 0.00001 0.00000 0.00015 0.00015 -1.04301 D2 1.08469 0.00001 0.00000 0.00009 0.00009 1.08478 D3 3.11218 0.00001 0.00000 0.00021 0.00021 3.11238 D4 1.04316 -0.00001 0.00000 -0.00015 -0.00015 1.04301 D5 -3.11218 -0.00001 0.00000 -0.00021 -0.00021 -3.11238 D6 -1.08469 -0.00001 0.00000 -0.00009 -0.00009 -1.08478 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01374 0.00000 0.00000 -0.00006 -0.00006 -1.01380 D9 1.01374 0.00000 0.00000 0.00006 0.00006 1.01380 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04316 0.00001 0.00000 0.00015 0.00015 -1.04301 D12 1.04316 -0.00001 0.00000 -0.00015 -0.00015 1.04301 D13 1.01374 0.00000 0.00000 0.00006 0.00006 1.01380 D14 3.11218 0.00001 0.00000 0.00021 0.00021 3.11238 D15 -1.08469 -0.00001 0.00000 -0.00009 -0.00009 -1.08478 D16 -1.01374 0.00000 0.00000 -0.00006 -0.00006 -1.01380 D17 1.08469 0.00001 0.00000 0.00009 0.00009 1.08478 D18 -3.11218 -0.00001 0.00000 -0.00021 -0.00021 -3.11238 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-1.149732D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.526 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0946 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.526 -DE/DX = 0.0 ! ! R6 R(2,7) 1.096 -DE/DX = 0.0 ! ! R7 R(2,8) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0938 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0946 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,9) 110.8362 -DE/DX = -0.0001 ! ! A2 A(2,1,10) 110.8362 -DE/DX = -0.0001 ! ! A3 A(2,1,11) 111.5378 -DE/DX = 0.0 ! ! A4 A(9,1,10) 107.7038 -DE/DX = 0.0 ! ! A5 A(9,1,11) 107.8861 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.8861 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3978 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 109.4909 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.4909 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.4909 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.4909 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.2936 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5378 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.8362 -DE/DX = -0.0001 ! ! A15 A(2,3,6) 110.8362 -DE/DX = -0.0001 ! ! A16 A(4,3,5) 107.8861 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.8861 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.7038 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -59.7687 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) 62.1481 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 178.3145 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.7687 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) -178.3145 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) -62.1481 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) -58.0832 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) 58.0832 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -59.7687 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 59.7687 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 58.0832 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 178.3145 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -62.1481 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -58.0832 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 62.1481 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 20.5 seconds. File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 16:59:52 2019.