Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/592141/Gau-26357.inp" -scrdir="/scratch/webmo-5066/592141/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26358. 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 22-Aug-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ----------------------------------------------- #N MP2/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; -------------------------- 1. C5H10 2-methyl-1-butene -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 3 B8 4 A7 5 D6 0 C 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.309 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 120. A9 120. A10 120. A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 180. D3 -60. D4 60. D5 60. D6 -60. D7 -180. D8 -180. D9 0. D10 -180. D11 -60. D12 60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.309 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,8) 1.09 estimate D2E/DX2 ! ! R9 R(3,9) 1.09 estimate D2E/DX2 ! ! R10 R(4,5) 1.09 estimate D2E/DX2 ! ! R11 R(4,6) 1.09 estimate D2E/DX2 ! ! R12 R(4,7) 1.09 estimate D2E/DX2 ! ! R13 R(10,11) 1.09 estimate D2E/DX2 ! ! R14 R(10,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,10) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A17 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A18 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A19 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A20 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A21 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(2,10,11) 120.0 estimate D2E/DX2 ! ! A23 A(2,10,12) 120.0 estimate D2E/DX2 ! ! A24 A(11,10,12) 120.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,10) 0.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,10) 120.0 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(15,1,2,10) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D10 D(10,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(10,2,3,8) 120.0 estimate D2E/DX2 ! ! D12 D(10,2,3,9) -120.0 estimate D2E/DX2 ! ! D13 D(1,2,10,11) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,10,12) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,10,11) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,10,12) 180.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D19 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D20 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D21 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D22 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D24 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D25 D(9,3,4,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 73 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 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.052276 0.000000 3.824071 5 1 0 1.996244 0.000000 4.369071 6 1 0 0.480705 0.889981 4.087395 7 1 0 0.480705 -0.889981 4.087395 8 1 0 1.905250 -0.889981 2.046676 9 1 0 1.905250 0.889981 2.046676 10 6 0 -1.133627 0.000000 2.194500 11 1 0 -1.133627 0.000000 3.284500 12 1 0 -2.077595 0.000000 1.649500 13 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.966208 2.514809 1.540000 0.000000 5 H 4.803517 3.462461 2.163046 1.090000 0.000000 6 H 4.210694 2.740870 2.163046 1.090000 1.779963 7 H 4.210694 2.740870 2.163046 1.090000 1.779963 8 H 2.934438 2.163046 1.090000 2.163046 2.488748 9 H 2.934438 2.163046 1.090000 2.163046 2.488748 10 C 2.470008 1.309000 2.470008 2.726477 3.811148 11 H 3.474630 2.080479 2.652782 2.251513 3.312459 12 H 2.652782 2.080479 3.474630 3.811148 4.898186 13 H 1.090000 2.163046 3.566881 4.675521 5.616018 14 H 1.090000 2.163046 2.934438 4.314667 5.038380 15 H 1.090000 2.163046 2.934438 4.314667 5.038380 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 C 2.642194 2.642194 3.169968 3.169968 0.000000 11 H 2.010665 2.010665 3.399861 3.399861 1.090000 12 H 3.644214 3.644214 4.100350 4.100350 1.090000 13 H 4.782909 4.782909 3.898998 3.898998 2.560027 14 H 4.450852 4.793574 3.303401 2.782839 3.169968 15 H 4.793574 4.450852 2.782839 3.303401 3.169968 11 12 13 14 15 11 H 0.000000 12 H 1.887935 0.000000 13 H 3.649372 2.270211 0.000000 14 H 4.100350 3.399861 1.779963 0.000000 15 H 4.100350 3.399861 1.779963 1.779963 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803788 1.843869 0.000000 2 6 0 0.000000 0.530276 0.000000 3 6 0 0.735710 -0.822621 0.000000 4 6 0 -0.294576 -1.967221 0.000000 5 1 0 0.226154 -2.924791 0.000000 6 1 0 -0.919556 -1.893505 0.889981 7 1 0 -0.919556 -1.893505 -0.889981 8 1 0 1.360690 -0.896336 -0.889981 9 1 0 1.360690 -0.896336 0.889981 10 6 0 -1.308574 0.563685 0.000000 11 1 0 -1.877488 -0.366065 0.000000 12 1 0 -1.829304 1.521255 0.000000 13 1 0 0.116849 2.690163 0.000000 14 1 0 1.431715 1.885596 0.889981 15 1 0 1.431715 1.885596 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1341810 3.5199777 2.6693919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.2926639087 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 2.03D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.192401889 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.80761373D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 212798293 words. Actual scratch disk usage= 189648213 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3217004974D-01 E2= -0.9017029257D-01 alpha-beta T2 = 0.2007094006D+00 E2= -0.5995704991D+00 beta-beta T2 = 0.3217004974D-01 E2= -0.9017029257D-01 ANorm= 0.1124744193D+01 E2 = -0.7799110842D+00 EUMP2 = -0.19597231297286D+03 IDoAtm=111111111111111 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=3.04D-03 Max=5.04D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.67D-04 Max=8.92D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.40D-04 Max=4.02D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.40D-05 Max=8.80D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.86D-05 Max=7.32D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.88D-06 Max=6.40D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.08D-06 Max=4.09D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.54D-07 Max=4.94D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.14D-07 Max=1.45D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.27D-08 Max=3.19D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.98D-09 Max=7.06D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.81D-09 Max=2.61D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.82D-10 Max=2.52D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.96D-11 Max=1.27D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.88D-11 Max=2.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.23126 -11.22626 -11.21932 -11.21124 -11.20033 Alpha occ. eigenvalues -- -1.09714 -0.99699 -0.92599 -0.85657 -0.69992 Alpha occ. eigenvalues -- -0.64349 -0.62128 -0.58288 -0.56466 -0.54445 Alpha occ. eigenvalues -- -0.51193 -0.49921 -0.48445 -0.45576 -0.35233 Alpha virt. eigenvalues -- 0.07291 0.08108 0.08666 0.09277 0.10075 Alpha virt. eigenvalues -- 0.10627 0.12370 0.13147 0.13222 0.13877 Alpha virt. eigenvalues -- 0.15515 0.15949 0.17644 0.19366 0.19698 Alpha virt. eigenvalues -- 0.20451 0.22676 0.23705 0.24839 0.27637 Alpha virt. eigenvalues -- 0.28211 0.28575 0.31090 0.31753 0.31926 Alpha virt. eigenvalues -- 0.34073 0.34309 0.35391 0.36217 0.37749 Alpha virt. eigenvalues -- 0.39725 0.40996 0.42508 0.47113 0.51423 Alpha virt. eigenvalues -- 0.52807 0.56594 0.56856 0.60254 0.62737 Alpha virt. eigenvalues -- 0.64366 0.65664 0.68633 0.72156 0.73276 Alpha virt. eigenvalues -- 0.74811 0.76787 0.77530 0.80963 0.81175 Alpha virt. eigenvalues -- 0.81525 0.81834 0.84947 0.85450 0.85682 Alpha virt. eigenvalues -- 0.88600 0.89411 0.91197 0.91838 0.92057 Alpha virt. eigenvalues -- 0.93119 0.94386 0.96699 1.00295 1.03029 Alpha virt. eigenvalues -- 1.05151 1.07884 1.12297 1.13053 1.16496 Alpha virt. eigenvalues -- 1.22910 1.23413 1.27310 1.31094 1.33290 Alpha virt. eigenvalues -- 1.34794 1.39624 1.39729 1.46014 1.47486 Alpha virt. eigenvalues -- 1.48992 1.53488 1.56747 1.56905 1.57559 Alpha virt. eigenvalues -- 1.60006 1.70696 1.72500 1.72855 1.77601 Alpha virt. eigenvalues -- 1.84956 1.94587 1.95753 1.97042 2.01839 Alpha virt. eigenvalues -- 2.05615 2.05901 2.14137 2.16016 2.18177 Alpha virt. eigenvalues -- 2.19577 2.24889 2.34298 2.46124 2.47231 Alpha virt. eigenvalues -- 2.50792 2.52730 2.52745 2.57016 2.60405 Alpha virt. eigenvalues -- 2.63102 2.65903 2.68428 2.68852 2.70355 Alpha virt. eigenvalues -- 2.70577 2.71184 2.78383 2.82602 2.88269 Alpha virt. eigenvalues -- 2.95514 2.97984 3.04150 3.07709 3.08206 Alpha virt. eigenvalues -- 3.13119 3.16898 3.22230 3.23680 3.25244 Alpha virt. eigenvalues -- 3.26412 3.36155 3.36229 3.49879 3.51198 Alpha virt. eigenvalues -- 3.53275 3.57909 3.60785 3.64931 3.69217 Alpha virt. eigenvalues -- 3.70474 3.73655 3.76238 3.80736 3.83992 Alpha virt. eigenvalues -- 3.84224 3.90573 3.91650 3.92408 3.95244 Alpha virt. eigenvalues -- 3.96901 4.01068 4.02073 4.06787 4.07670 Alpha virt. eigenvalues -- 4.16410 4.18530 4.21806 4.34753 4.37919 Alpha virt. eigenvalues -- 4.47742 4.60198 4.61472 4.64586 4.65338 Alpha virt. eigenvalues -- 4.68504 4.74633 4.88803 5.02234 5.36592 Alpha virt. eigenvalues -- 24.89756 25.13408 25.15084 25.28630 25.44182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.568977 -0.045451 -0.026124 -0.114737 0.002306 0.002812 2 C -0.045451 4.918752 -0.238306 0.244617 0.018566 -0.006092 3 C -0.026124 -0.238306 6.202696 -0.335166 -0.038743 -0.042157 4 C -0.114737 0.244617 -0.335166 5.500094 0.401771 0.445999 5 H 0.002306 0.018566 -0.038743 0.401771 0.553041 -0.023964 6 H 0.002812 -0.006092 -0.042157 0.445999 -0.023964 0.553917 7 H 0.002812 -0.006092 -0.042157 0.445999 -0.023964 -0.036547 8 H -0.000412 -0.064496 0.464714 -0.043036 -0.003676 0.006094 9 H -0.000412 -0.064496 0.464714 -0.043036 -0.003676 -0.005884 10 C -0.091906 0.532993 0.041728 -0.068774 0.002216 -0.013096 11 H 0.008307 -0.031933 0.000435 -0.015430 0.001285 -0.004935 12 H -0.020109 -0.016356 0.002410 0.004411 -0.000012 0.000206 13 H 0.422865 -0.087791 0.006860 -0.000613 0.000010 -0.000021 14 H 0.411151 -0.015759 -0.014504 0.001439 -0.000012 0.000058 15 H 0.411151 -0.015759 -0.014504 0.001439 -0.000012 0.000004 7 8 9 10 11 12 1 C 0.002812 -0.000412 -0.000412 -0.091906 0.008307 -0.020109 2 C -0.006092 -0.064496 -0.064496 0.532993 -0.031933 -0.016356 3 C -0.042157 0.464714 0.464714 0.041728 0.000435 0.002410 4 C 0.445999 -0.043036 -0.043036 -0.068774 -0.015430 0.004411 5 H -0.023964 -0.003676 -0.003676 0.002216 0.001285 -0.000012 6 H -0.036547 0.006094 -0.005884 -0.013096 -0.004935 0.000206 7 H 0.553917 -0.005884 0.006094 -0.013096 -0.004935 0.000206 8 H -0.005884 0.581374 -0.042902 -0.005546 0.000122 -0.000178 9 H 0.006094 -0.042902 0.581374 -0.005546 0.000122 -0.000178 10 C -0.013096 -0.005546 -0.005546 5.395439 0.414375 0.410317 11 H -0.004935 0.000122 0.000122 0.414375 0.559745 -0.030929 12 H 0.000206 -0.000178 -0.000178 0.410317 -0.030929 0.556933 13 H -0.000021 -0.000196 -0.000196 0.039235 0.000257 0.002393 14 H 0.000004 -0.000391 0.002660 -0.008790 -0.000291 0.000380 15 H 0.000058 0.002660 -0.000391 -0.008790 -0.000291 0.000380 13 14 15 1 C 0.422865 0.411151 0.411151 2 C -0.087791 -0.015759 -0.015759 3 C 0.006860 -0.014504 -0.014504 4 C -0.000613 0.001439 0.001439 5 H 0.000010 -0.000012 -0.000012 6 H -0.000021 0.000058 0.000004 7 H -0.000021 0.000004 0.000058 8 H -0.000196 -0.000391 0.002660 9 H -0.000196 0.002660 -0.000391 10 C 0.039235 -0.008790 -0.008790 11 H 0.000257 -0.000291 -0.000291 12 H 0.002393 0.000380 0.000380 13 H 0.555498 -0.025642 -0.025642 14 H -0.025642 0.568557 -0.038087 15 H -0.025642 -0.038087 0.568557 Mulliken charges: 1 1 C -0.531233 2 C 0.877604 3 C -0.431897 4 C -0.424978 5 H 0.114864 6 H 0.123607 7 H 0.123607 8 H 0.111753 9 H 0.111753 10 C -0.620757 11 H 0.104095 12 H 0.090127 13 H 0.113003 14 H 0.119226 15 H 0.119226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.179778 2 C 0.877604 3 C -0.208391 4 C -0.062900 10 C -0.426535 Electronic spatial extent (au): = 520.0632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5265 Y= -0.1106 Z= 0.0000 Tot= 0.5380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4250 YY= -33.1966 ZZ= -34.8729 XY= -0.0776 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4065 YY= 0.6349 ZZ= -1.0414 XY= -0.0776 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3943 YYY= 2.7371 ZZZ= 0.0000 XYY= -0.6924 XXY= -0.3644 XXZ= 0.0000 XZZ= 3.3118 YZZ= -1.4940 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.5398 YYYY= -465.0441 ZZZZ= -60.2725 XXXY= -20.8490 XXXZ= 0.0000 YYYX= -32.3437 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.3888 XXZZ= -43.8886 YYZZ= -88.7458 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.9138 N-N= 1.762926639087D+02 E-N=-8.061567121520D+02 KE= 1.950375178869D+02 Symmetry A' KE= 1.872600557140D+02 Symmetry A" KE= 7.777462172849D+00 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 0.003908562 0.000000000 0.024217122 2 6 0.035959112 0.000000000 -0.026616557 3 6 -0.025969376 0.000000000 0.003304086 4 6 0.013130027 0.000000000 -0.009278140 5 1 -0.000425162 0.000000000 0.002988492 6 1 0.001758076 -0.000385626 0.003670391 7 1 0.001758076 0.000385626 0.003670391 8 1 0.003418321 -0.000156380 -0.003328015 9 1 0.003418321 0.000156380 -0.003328015 10 6 -0.032288997 0.000000000 0.016438570 11 1 -0.009647683 0.000000000 -0.008682787 12 1 0.001038471 0.000000000 0.005362789 13 1 0.000576313 0.000000000 -0.001714045 14 1 0.001682970 -0.000011692 -0.003352141 15 1 0.001682970 0.000011692 -0.003352141 ------------------------------------------------------------------- Cartesian Forces: Max 0.035959112 RMS 0.010726579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041978174 RMS 0.009750784 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01001 0.03293 Eigenvalues --- 0.03293 0.04356 0.05410 0.05720 0.05720 Eigenvalues --- 0.07243 0.07243 0.08669 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21983 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.64754 RFO step: Lambda=-2.08889164D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17557200 RMS(Int)= 0.00905817 Iteration 2 RMS(Cart)= 0.01591298 RMS(Int)= 0.00069226 Iteration 3 RMS(Cart)= 0.00012335 RMS(Int)= 0.00069052 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00069052 ClnCor: largest displacement from symmetrization is 2.74D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01580 0.00000 -0.05162 -0.05162 2.85856 R2 2.05980 0.00003 0.00000 0.00008 0.00008 2.05988 R3 2.05980 0.00190 0.00000 0.00515 0.00515 2.06495 R4 2.05980 0.00190 0.00000 0.00515 0.00515 2.06495 R5 2.91018 -0.00367 0.00000 -0.01200 -0.01200 2.89818 R6 2.47365 0.04198 0.00000 0.06280 0.06280 2.53645 R7 2.91018 -0.00193 0.00000 -0.00631 -0.00631 2.90387 R8 2.05980 0.00272 0.00000 0.00738 0.00738 2.06718 R9 2.05980 0.00272 0.00000 0.00738 0.00738 2.06718 R10 2.05980 0.00113 0.00000 0.00305 0.00305 2.06285 R11 2.05980 -0.00035 0.00000 -0.00095 -0.00095 2.05885 R12 2.05980 -0.00035 0.00000 -0.00095 -0.00095 2.05885 R13 2.05980 -0.00868 0.00000 -0.02353 -0.02353 2.03627 R14 2.05980 -0.00358 0.00000 -0.00970 -0.00970 2.05010 A1 1.91063 0.00180 0.00000 0.01197 0.01183 1.92246 A2 1.91063 0.00300 0.00000 0.01558 0.01548 1.92612 A3 1.91063 0.00300 0.00000 0.01558 0.01548 1.92612 A4 1.91063 -0.00192 0.00000 -0.00862 -0.00876 1.90188 A5 1.91063 -0.00192 0.00000 -0.00862 -0.00876 1.90188 A6 1.91063 -0.00396 0.00000 -0.02588 -0.02593 1.88470 A7 2.09440 -0.02620 0.00000 -0.09672 -0.09672 1.99767 A8 2.09440 -0.00383 0.00000 -0.01413 -0.01413 2.08026 A9 2.09440 0.03003 0.00000 0.11085 0.11085 2.20525 A10 1.91063 0.03651 0.00000 0.16830 0.16686 2.07750 A11 1.91063 -0.01142 0.00000 -0.04180 -0.04430 1.86634 A12 1.91063 -0.01142 0.00000 -0.04180 -0.04430 1.86634 A13 1.91063 -0.00806 0.00000 -0.01985 -0.02055 1.89009 A14 1.91063 -0.00806 0.00000 -0.01985 -0.02055 1.89009 A15 1.91063 0.00245 0.00000 -0.04499 -0.04752 1.86311 A16 1.91063 0.00195 0.00000 0.00645 0.00644 1.91707 A17 1.91063 0.00418 0.00000 0.02530 0.02496 1.93559 A18 1.91063 0.00418 0.00000 0.02530 0.02496 1.93559 A19 1.91063 -0.00382 0.00000 -0.02544 -0.02545 1.88518 A20 1.91063 -0.00382 0.00000 -0.02544 -0.02545 1.88518 A21 1.91063 -0.00269 0.00000 -0.00618 -0.00681 1.90382 A22 2.09440 0.01042 0.00000 0.05758 0.05758 2.15198 A23 2.09440 -0.00096 0.00000 -0.00530 -0.00530 2.08909 A24 2.09440 -0.00946 0.00000 -0.05228 -0.05228 2.04212 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00059 0.00000 0.00631 0.00634 -1.04086 D4 2.09440 0.00059 0.00000 0.00631 0.00634 2.10073 D5 1.04720 -0.00059 0.00000 -0.00631 -0.00634 1.04086 D6 -2.09440 -0.00059 0.00000 -0.00631 -0.00634 -2.10073 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00550 0.00000 0.05315 0.05190 -0.99530 D9 1.04720 -0.00550 0.00000 -0.05315 -0.05190 0.99530 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09440 0.00550 0.00000 0.05315 0.05190 2.14630 D12 -2.09440 -0.00550 0.00000 -0.05315 -0.05190 -2.14630 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 -0.00091 0.00000 -0.01171 -0.01187 -1.05907 D19 1.04720 0.00091 0.00000 0.01171 0.01187 1.05907 D20 1.04720 -0.00344 0.00000 -0.03971 -0.04013 1.00707 D21 3.14159 -0.00435 0.00000 -0.05142 -0.05200 3.08960 D22 -1.04720 -0.00252 0.00000 -0.02800 -0.02826 -1.07546 D23 -1.04720 0.00344 0.00000 0.03971 0.04013 -1.00707 D24 1.04720 0.00252 0.00000 0.02800 0.02826 1.07546 D25 3.14159 0.00435 0.00000 0.05142 0.05200 -3.08960 Item Value Threshold Converged? Maximum Force 0.041978 0.000450 NO RMS Force 0.009751 0.000300 NO Maximum Displacement 0.707040 0.001800 NO RMS Displacement 0.183203 0.001200 NO Predicted change in Energy=-1.144278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045087 0.000000 0.059869 2 6 0 -0.099360 0.000000 1.565642 3 6 0 1.229652 0.000000 2.331027 4 6 0 1.205353 0.000000 3.867497 5 1 0 2.226187 0.000000 4.254176 6 1 0 0.700863 0.887424 4.248253 7 1 0 0.700863 -0.887424 4.248253 8 1 0 1.789987 -0.877914 1.996477 9 1 0 1.789987 0.877914 1.996477 10 6 0 -1.328291 0.000000 2.105381 11 1 0 -1.507777 0.000000 3.167876 12 1 0 -2.199317 0.000000 1.458662 13 1 0 -0.937712 0.000000 -0.411611 14 1 0 0.596868 0.883952 -0.269095 15 1 0 0.596868 -0.883952 -0.269095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512686 0.000000 3 C 2.561513 1.533651 0.000000 4 C 3.980483 2.645905 1.536662 0.000000 5 H 4.727516 3.554769 2.166007 1.091615 0.000000 6 H 4.331296 2.936712 2.177819 1.089498 1.764701 7 H 4.331296 2.936712 2.177819 1.089498 1.764701 8 H 2.750610 2.127436 1.093907 2.147846 2.461343 9 H 2.750610 2.127436 1.093907 2.147846 2.461343 10 C 2.463796 1.342233 2.567876 3.086163 4.153508 11 H 3.474349 2.133259 2.862487 2.801882 3.888770 12 H 2.644612 2.102680 3.538198 4.170643 5.234499 13 H 1.090040 2.147641 3.495644 4.785759 5.637360 14 H 1.092726 2.152293 2.818230 4.273525 4.888357 15 H 1.092726 2.152293 2.818230 4.273525 4.888357 6 7 8 9 10 6 H 0.000000 7 H 1.774847 0.000000 8 H 3.061552 2.501355 0.000000 9 H 2.501355 3.061552 1.755828 0.000000 10 C 3.081702 3.081702 3.241334 3.241334 0.000000 11 H 2.613967 2.613967 3.608068 3.608068 1.077549 12 H 4.120726 4.120726 4.120015 4.120015 1.084865 13 H 5.018643 5.018643 3.742988 3.742988 2.547116 14 H 4.518546 4.853351 3.108138 2.560544 3.182098 15 H 4.853351 4.518546 2.560544 3.108138 3.182098 11 12 13 14 15 11 H 0.000000 12 H 1.843811 0.000000 13 H 3.624597 2.256007 0.000000 14 H 4.125976 3.403700 1.776688 0.000000 15 H 4.125976 3.403700 1.776688 1.767904 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059080 1.638560 0.000000 2 6 0 0.000000 0.558483 0.000000 3 6 0 0.552211 -0.872303 0.000000 4 6 0 -0.432741 -2.051795 0.000000 5 1 0 0.117941 -2.994330 0.000000 6 1 0 -1.064437 -2.030674 0.887424 7 1 0 -1.064437 -2.030674 -0.887424 8 1 0 1.198280 -0.964467 -0.877914 9 1 0 1.198280 -0.964467 0.877914 10 6 0 -1.294986 0.911470 0.000000 11 1 0 -2.102601 0.198119 0.000000 12 1 0 -1.565676 1.962022 0.000000 13 1 0 0.591293 2.623122 0.000000 14 1 0 1.694985 1.547431 0.883952 15 1 0 1.694985 1.547431 -0.883952 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5264748 3.4061914 2.5497058 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.0838065861 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 2.45D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-5066/592141/Gau-26358.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997866 0.000000 0.000000 0.065296 Ang= 7.49 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.199805119 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.86526924D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 212425083 words. Actual scratch disk usage= 189311355 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3210383159D-01 E2= -0.8970184296D-01 alpha-beta T2 = 0.2014382993D+00 E2= -0.5989431649D+00 beta-beta T2 = 0.3210383159D-01 E2= -0.8970184296D-01 ANorm= 0.1125009317D+01 E2 = -0.7783468508D+00 EUMP2 = -0.19597815197020D+03 IDoAtm=111111111111111 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=3.07D-03 Max=5.58D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.00D-04 Max=7.95D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.57D-04 Max=4.98D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.26D-05 Max=1.20D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.36D-05 Max=7.73D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.53D-06 Max=8.38D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.15D-06 Max=4.44D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.62D-07 Max=5.30D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.23D-07 Max=1.78D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.51D-08 Max=3.73D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.11D-09 Max=8.02D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.88D-09 Max=2.22D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.85D-10 Max=3.00D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.90D-11 Max=1.01D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.93D-11 Max=2.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 0.000521035 0.000000000 0.006932447 2 6 0.004972805 0.000000000 0.003373759 3 6 -0.010722176 0.000000000 0.000872710 4 6 -0.004299823 0.000000000 -0.009091563 5 1 -0.000054319 0.000000000 -0.000342024 6 1 -0.001643552 0.000480924 0.001423439 7 1 -0.001643552 -0.000480924 0.001423439 8 1 0.001925418 0.000029225 -0.002407452 9 1 0.001925418 -0.000029225 -0.002407452 10 6 0.006192769 0.000000000 -0.001088078 11 1 0.001018087 0.000000000 0.005293642 12 1 -0.000339872 0.000000000 0.000714387 13 1 0.000486571 0.000000000 -0.001961718 14 1 0.000830595 -0.000025343 -0.001367768 15 1 0.000830595 0.000025343 -0.001367768 ------------------------------------------------------------------- Cartesian Forces: Max 0.010722176 RMS 0.003013987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017830688 RMS 0.004095199 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.84D-03 DEPred=-1.14D-02 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2913D-01 Trust test= 5.10D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01097 0.03293 Eigenvalues --- 0.03293 0.03313 0.05263 0.05466 0.05607 Eigenvalues --- 0.07063 0.07078 0.10141 0.13418 0.15473 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16175 0.22792 0.23754 0.26439 Eigenvalues --- 0.28277 0.28519 0.33816 0.34716 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.38778 0.65351 RFO step: Lambda=-1.58185739D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.28803. Iteration 1 RMS(Cart)= 0.06142120 RMS(Int)= 0.00090748 Iteration 2 RMS(Cart)= 0.00146291 RMS(Int)= 0.00019795 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00019795 ClnCor: largest displacement from symmetrization is 1.62D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85856 -0.00197 0.01487 -0.02020 -0.00533 2.85323 R2 2.05988 0.00041 -0.00002 0.00086 0.00084 2.06071 R3 2.06495 0.00081 -0.00148 0.00325 0.00177 2.06672 R4 2.06495 0.00081 -0.00148 0.00325 0.00177 2.06672 R5 2.89818 -0.01783 0.00346 -0.04779 -0.04434 2.85385 R6 2.53645 -0.00431 -0.01809 0.01661 -0.00148 2.53498 R7 2.90387 -0.00647 0.00182 -0.01791 -0.01609 2.88778 R8 2.06718 0.00170 -0.00213 0.00575 0.00362 2.07081 R9 2.06718 0.00170 -0.00213 0.00575 0.00362 2.07081 R10 2.06285 -0.00017 -0.00088 0.00060 -0.00028 2.06257 R11 2.05885 0.00165 0.00027 0.00306 0.00334 2.06219 R12 2.05885 0.00165 0.00027 0.00306 0.00334 2.06219 R13 2.03627 0.00505 0.00678 0.00297 0.00974 2.04602 R14 2.05010 -0.00015 0.00279 -0.00332 -0.00053 2.04957 A1 1.92246 0.00259 -0.00341 0.01520 0.01179 1.93426 A2 1.92612 0.00093 -0.00446 0.00723 0.00278 1.92890 A3 1.92612 0.00093 -0.00446 0.00723 0.00278 1.92890 A4 1.90188 -0.00144 0.00252 -0.00746 -0.00493 1.89695 A5 1.90188 -0.00144 0.00252 -0.00746 -0.00493 1.89695 A6 1.88470 -0.00172 0.00747 -0.01571 -0.00823 1.87647 A7 1.99767 0.00098 0.02786 -0.02487 0.00299 2.00066 A8 2.08026 0.01144 0.00407 0.02832 0.03239 2.11265 A9 2.20525 -0.01242 -0.03193 -0.00345 -0.03537 2.16987 A10 2.07750 -0.01453 -0.04806 -0.00799 -0.05575 2.02175 A11 1.86634 0.00397 0.01276 -0.00659 0.00688 1.87321 A12 1.86634 0.00397 0.01276 -0.00659 0.00688 1.87321 A13 1.89009 0.00524 0.00592 0.01026 0.01604 1.90613 A14 1.89009 0.00524 0.00592 0.01026 0.01604 1.90613 A15 1.86311 -0.00324 0.01369 0.00114 0.01521 1.87832 A16 1.91707 -0.00059 -0.00185 0.00249 0.00063 1.91770 A17 1.93559 0.00104 -0.00719 0.00865 0.00155 1.93714 A18 1.93559 0.00104 -0.00719 0.00865 0.00155 1.93714 A19 1.88518 0.00003 0.00733 -0.00240 0.00493 1.89011 A20 1.88518 0.00003 0.00733 -0.00240 0.00493 1.89011 A21 1.90382 -0.00162 0.00196 -0.01567 -0.01353 1.89029 A22 2.15198 -0.00309 -0.01659 0.00003 -0.01656 2.13542 A23 2.08909 0.00234 0.00153 0.00905 0.01058 2.09967 A24 2.04212 0.00075 0.01506 -0.00908 0.00598 2.04810 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04086 0.00048 -0.00183 0.00516 0.00334 -1.03752 D4 2.10073 0.00048 -0.00183 0.00516 0.00334 2.10407 D5 1.04086 -0.00048 0.00183 -0.00516 -0.00334 1.03752 D6 -2.10073 -0.00048 0.00183 -0.00516 -0.00334 -2.10407 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.99530 -0.00001 -0.01495 0.00244 -0.01207 -1.00737 D9 0.99530 0.00001 0.01495 -0.00244 0.01207 1.00737 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.14630 -0.00001 -0.01495 0.00244 -0.01207 2.13423 D12 -2.14630 0.00001 0.01495 -0.00244 0.01207 -2.13423 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05907 0.00032 0.00342 0.00405 0.00752 -1.05155 D19 1.05907 -0.00032 -0.00342 -0.00405 -0.00752 1.05155 D20 1.00707 0.00083 0.01156 0.00604 0.01784 1.02491 D21 3.08960 0.00115 0.01498 0.01009 0.02536 3.11495 D22 -1.07546 0.00051 0.00814 0.00198 0.01032 -1.06513 D23 -1.00707 -0.00083 -0.01156 -0.00604 -0.01784 -1.02491 D24 1.07546 -0.00051 -0.00814 -0.00198 -0.01032 1.06513 D25 -3.08960 -0.00115 -0.01498 -0.01009 -0.02536 -3.11495 Item Value Threshold Converged? Maximum Force 0.017831 0.000450 NO RMS Force 0.004095 0.000300 NO Maximum Displacement 0.223804 0.001800 NO RMS Displacement 0.062271 0.001200 NO Predicted change in Energy=-1.214820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054541 0.000000 0.059775 2 6 0 -0.071448 0.000000 1.564374 3 6 0 1.244043 0.000000 2.306099 4 6 0 1.148662 0.000000 3.831266 5 1 0 2.149945 0.000000 4.265699 6 1 0 0.619669 0.884557 4.189845 7 1 0 0.619669 -0.884557 4.189845 8 1 0 1.802740 -0.884399 1.979717 9 1 0 1.802740 0.884399 1.979717 10 6 0 -1.274461 0.000000 2.157881 11 1 0 -1.389345 0.000000 3.234473 12 1 0 -2.179524 0.000000 1.560230 13 1 0 -0.928799 0.000000 -0.411600 14 1 0 0.605414 0.882055 -0.278768 15 1 0 0.605414 -0.882055 -0.278768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509865 0.000000 3 C 2.541828 1.510190 0.000000 4 C 3.926990 2.574388 1.528147 0.000000 5 H 4.698991 3.497391 2.158863 1.091466 0.000000 6 H 4.261372 2.855378 2.172737 1.091263 1.769164 7 H 4.261372 2.855378 2.172737 1.091263 1.769164 8 H 2.743090 2.113588 1.095823 2.153651 2.475566 9 H 2.743090 2.113588 1.095823 2.153651 2.475566 10 C 2.483605 1.341451 2.522862 2.944783 4.021126 11 H 3.487623 2.127460 2.792241 2.607229 3.686462 12 H 2.691172 2.108080 3.503874 4.029197 5.105278 13 H 1.090482 2.153955 3.479531 4.724168 5.599624 14 H 1.093660 2.152518 2.804890 4.238575 4.880141 15 H 1.093660 2.152518 2.804890 4.238575 4.880141 6 7 8 9 10 6 H 0.000000 7 H 1.769115 0.000000 8 H 3.068148 2.506856 0.000000 9 H 2.506856 3.068148 1.768797 0.000000 10 C 2.915313 2.915313 3.206723 3.206723 0.000000 11 H 2.394016 2.394016 3.542031 3.542031 1.082705 12 H 3.941167 3.941167 4.100800 4.100800 1.084585 13 H 4.934926 4.934926 3.736558 3.736558 2.592627 14 H 4.468636 4.805166 3.107202 2.556237 3.201438 15 H 4.805166 4.468636 2.556237 3.107202 3.201438 11 12 13 14 15 11 H 0.000000 12 H 1.851343 0.000000 13 H 3.675044 2.335043 0.000000 14 H 4.135208 3.451928 1.774676 0.000000 15 H 4.135208 3.451928 1.774676 1.764110 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009538 1.667782 0.000000 2 6 0 0.000000 0.545052 0.000000 3 6 0 0.599992 -0.840835 0.000000 4 6 0 -0.397586 -1.998449 0.000000 5 1 0 0.137727 -2.949626 0.000000 6 1 0 -1.035757 -1.964520 0.884557 7 1 0 -1.035757 -1.964520 -0.884557 8 1 0 1.242376 -0.918367 -0.884399 9 1 0 1.242376 -0.918367 0.884399 10 6 0 -1.317182 0.799066 0.000000 11 1 0 -2.059250 0.010660 0.000000 12 1 0 -1.677203 1.822154 0.000000 13 1 0 0.510844 2.637553 0.000000 14 1 0 1.653035 1.604668 0.882055 15 1 0 1.653035 1.604668 -0.882055 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5724410 3.5411120 2.6290644 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.5026717524 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 2.27D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-5066/592141/Gau-26358.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.000000 0.000000 -0.015875 Ang= -1.82 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.200947197 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0011 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.82427056D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 212573154 words. Actual scratch disk usage= 189444066 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3211978636D-01 E2= -0.8995125456D-01 alpha-beta T2 = 0.2010439605D+00 E2= -0.5990650391D+00 beta-beta T2 = 0.3211978636D-01 E2= -0.8995125456D-01 ANorm= 0.1124848227D+01 E2 = -0.7789675482D+00 EUMP2 = -0.19597991474558D+03 IDoAtm=111111111111111 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=3.08D-03 Max=5.34D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.99D-04 Max=8.06D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.57D-04 Max=4.87D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.22D-05 Max=1.15D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.34D-05 Max=7.68D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.64D-06 Max=7.65D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.25D-06 Max=4.59D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.80D-07 Max=5.22D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.24D-07 Max=1.69D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.56D-08 Max=3.96D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.47D-09 Max=8.31D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.95D-09 Max=2.55D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.90D-10 Max=2.94D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.10D-11 Max=1.06D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.87D-11 Max=1.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 -0.001544061 0.000000000 0.004194655 2 6 -0.000876167 0.000000000 -0.001731168 3 6 -0.006745843 0.000000000 0.003901640 4 6 0.000436895 0.000000000 -0.003577210 5 1 -0.000353268 0.000000000 0.001030437 6 1 -0.000029405 0.000259307 0.000561119 7 1 -0.000029405 -0.000259307 0.000561119 8 1 0.002543901 0.001650052 -0.001244263 9 1 0.002543901 -0.001650052 -0.001244263 10 6 0.003426009 0.000000000 -0.001058294 11 1 0.000144572 0.000000000 0.000525994 12 1 -0.000392102 0.000000000 0.000360131 13 1 0.000075891 0.000000000 -0.001299358 14 1 0.000399541 -0.000067099 -0.000490270 15 1 0.000399541 0.000067099 -0.000490270 ------------------------------------------------------------------- Cartesian Forces: Max 0.006745843 RMS 0.001743809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002926633 RMS 0.000959231 Search for a local minimum. Step number 3 out of a maximum of 73 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= -1.76D-03 DEPred=-1.21D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4853D-01 3.3500D-01 Trust test= 1.45D+00 RLast= 1.12D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01093 0.03293 Eigenvalues --- 0.03293 0.03642 0.05276 0.05396 0.05570 Eigenvalues --- 0.06958 0.07028 0.09742 0.13093 0.15240 Eigenvalues --- 0.15852 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16176 0.22007 0.24548 0.25419 Eigenvalues --- 0.27377 0.28515 0.32507 0.34689 0.34805 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35799 0.63767 RFO step: Lambda=-3.93298660D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.09770. Iteration 1 RMS(Cart)= 0.01150572 RMS(Int)= 0.00008122 Iteration 2 RMS(Cart)= 0.00009517 RMS(Int)= 0.00002033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002033 ClnCor: largest displacement from symmetrization is 2.88D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85323 -0.00196 -0.00052 -0.00763 -0.00815 2.84508 R2 2.06071 0.00049 0.00008 0.00148 0.00156 2.06228 R3 2.06672 0.00030 0.00017 0.00084 0.00101 2.06773 R4 2.06672 0.00030 0.00017 0.00084 0.00101 2.06773 R5 2.85385 -0.00143 -0.00433 -0.00110 -0.00543 2.84841 R6 2.53498 -0.00293 -0.00014 -0.00377 -0.00391 2.53106 R7 2.88778 -0.00142 -0.00157 -0.00393 -0.00550 2.88228 R8 2.07081 0.00034 0.00035 0.00080 0.00115 2.07196 R9 2.07081 0.00034 0.00035 0.00080 0.00115 2.07196 R10 2.06257 0.00009 -0.00003 0.00034 0.00031 2.06289 R11 2.06219 0.00041 0.00033 0.00095 0.00128 2.06346 R12 2.06219 0.00041 0.00033 0.00095 0.00128 2.06346 R13 2.04602 0.00051 0.00095 0.00033 0.00128 2.04729 R14 2.04957 0.00013 -0.00005 0.00033 0.00028 2.04985 A1 1.93426 0.00172 0.00115 0.01225 0.01338 1.94763 A2 1.92890 0.00017 0.00027 0.00006 0.00031 1.92921 A3 1.92890 0.00017 0.00027 0.00006 0.00031 1.92921 A4 1.89695 -0.00073 -0.00048 -0.00283 -0.00334 1.89360 A5 1.89695 -0.00073 -0.00048 -0.00283 -0.00334 1.89360 A6 1.87647 -0.00071 -0.00080 -0.00739 -0.00820 1.86827 A7 2.00066 0.00120 0.00029 0.00406 0.00435 2.00501 A8 2.11265 0.00172 0.00316 0.00408 0.00724 2.11989 A9 2.16987 -0.00292 -0.00346 -0.00813 -0.01159 2.15828 A10 2.02175 -0.00172 -0.00545 0.00535 -0.00017 2.02158 A11 1.87321 0.00093 0.00067 0.00919 0.00983 1.88304 A12 1.87321 0.00093 0.00067 0.00919 0.00983 1.88304 A13 1.90613 0.00096 0.00157 0.00484 0.00634 1.91247 A14 1.90613 0.00096 0.00157 0.00484 0.00634 1.91247 A15 1.87832 -0.00220 0.00149 -0.03717 -0.03568 1.84264 A16 1.91770 0.00137 0.00006 0.00977 0.00982 1.92752 A17 1.93714 0.00029 0.00015 0.00172 0.00186 1.93900 A18 1.93714 0.00029 0.00015 0.00172 0.00186 1.93900 A19 1.89011 -0.00083 0.00048 -0.00600 -0.00553 1.88457 A20 1.89011 -0.00083 0.00048 -0.00600 -0.00553 1.88457 A21 1.89029 -0.00037 -0.00132 -0.00176 -0.00308 1.88721 A22 2.13542 -0.00063 -0.00162 -0.00229 -0.00391 2.13151 A23 2.09967 0.00084 0.00103 0.00459 0.00562 2.10529 A24 2.04810 -0.00022 0.00058 -0.00229 -0.00171 2.04639 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03752 0.00033 0.00033 0.00455 0.00489 -1.03263 D4 2.10407 0.00033 0.00033 0.00455 0.00489 2.10897 D5 1.03752 -0.00033 -0.00033 -0.00455 -0.00489 1.03263 D6 -2.10407 -0.00033 -0.00033 -0.00455 -0.00489 -2.10897 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.00737 0.00081 -0.00118 0.01698 0.01583 -0.99153 D9 1.00737 -0.00081 0.00118 -0.01698 -0.01583 0.99153 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.13423 0.00081 -0.00118 0.01698 0.01583 2.15006 D12 -2.13423 -0.00081 0.00118 -0.01698 -0.01583 -2.15006 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05155 0.00004 0.00073 -0.00004 0.00070 -1.05085 D19 1.05155 -0.00004 -0.00073 0.00004 -0.00070 1.05085 D20 1.02491 -0.00077 0.00174 -0.01960 -0.01786 1.00705 D21 3.11495 -0.00073 0.00248 -0.01965 -0.01716 3.09779 D22 -1.06513 -0.00081 0.00101 -0.01956 -0.01855 -1.08369 D23 -1.02491 0.00077 -0.00174 0.01960 0.01786 -1.00705 D24 1.06513 0.00081 -0.00101 0.01956 0.01855 1.08369 D25 -3.11495 0.00073 -0.00248 0.01965 0.01716 -3.09779 Item Value Threshold Converged? Maximum Force 0.002927 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.039328 0.001800 NO RMS Displacement 0.011547 0.001200 NO Predicted change in Energy=-2.060596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051313 0.000000 0.060257 2 6 0 -0.071697 0.000000 1.560777 3 6 0 1.239359 0.000000 2.304506 4 6 0 1.139942 0.000000 3.826500 5 1 0 2.135828 0.000000 4.273570 6 1 0 0.609252 0.884119 4.185710 7 1 0 0.609252 -0.884119 4.185710 8 1 0 1.814148 -0.873201 1.973895 9 1 0 1.814148 0.873201 1.973895 10 6 0 -1.267481 0.000000 2.164137 11 1 0 -1.368534 0.000000 3.242795 12 1 0 -2.181302 0.000000 1.579688 13 1 0 -0.927220 0.000000 -0.422888 14 1 0 0.606125 0.879826 -0.279382 15 1 0 0.606125 -0.879826 -0.279382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505554 0.000000 3 C 2.539312 1.507315 0.000000 4 C 3.920421 2.569352 1.525237 0.000000 5 H 4.700767 3.497486 2.163532 1.091632 0.000000 6 H 4.255857 2.852302 2.172010 1.091938 1.766301 7 H 4.255857 2.852302 2.172010 1.091938 1.766301 8 H 2.744463 2.118857 1.096433 2.156195 2.480819 9 H 2.744463 2.118857 1.096433 2.156195 2.480819 10 C 2.483048 1.339382 2.510767 2.925601 4.004026 11 H 3.484898 2.123904 2.771550 2.575493 3.652814 12 H 2.700601 2.109690 3.496610 4.009842 5.088675 13 H 1.091310 2.160289 3.483209 4.725512 5.607048 14 H 1.094195 2.149354 2.802063 4.232886 4.882977 15 H 1.094195 2.149354 2.802063 4.232886 4.882977 6 7 8 9 10 6 H 0.000000 7 H 1.768238 0.000000 8 H 3.071168 2.518733 0.000000 9 H 2.518733 3.071168 1.746401 0.000000 10 C 2.896645 2.896645 3.208599 3.208599 0.000000 11 H 2.362709 2.362709 3.535824 3.535824 1.083381 12 H 3.919210 3.919210 4.108711 4.108711 1.084735 13 H 4.937772 4.937772 3.744616 3.744616 2.609306 14 H 4.465095 4.800891 3.099948 2.556682 3.202386 15 H 4.800891 4.465095 2.556682 3.099948 3.202386 11 12 13 14 15 11 H 0.000000 12 H 1.851085 0.000000 13 H 3.692153 2.362845 0.000000 14 H 4.132687 3.464100 1.773650 0.000000 15 H 4.132687 3.464100 1.773650 1.759651 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999117 1.673265 0.000000 2 6 0 0.000000 0.547006 0.000000 3 6 0 0.602121 -0.834822 0.000000 4 6 0 -0.391016 -1.992418 0.000000 5 1 0 0.137115 -2.947791 0.000000 6 1 0 -1.031083 -1.961146 0.884119 7 1 0 -1.031083 -1.961146 -0.884119 8 1 0 1.260291 -0.915438 -0.873201 9 1 0 1.260291 -0.915438 0.873201 10 6 0 -1.318561 0.782253 0.000000 11 1 0 -2.046880 -0.019785 0.000000 12 1 0 -1.698591 1.798239 0.000000 13 1 0 0.506520 2.647075 0.000000 14 1 0 1.646728 1.611862 0.879826 15 1 0 1.646728 1.611862 -0.879826 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6073910 3.5554185 2.6388847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.7402522409 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 2.22D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-5066/592141/Gau-26358.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002574 Ang= -0.30 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -195.201166223 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0010 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.81826313D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 212626749 words. Actual scratch disk usage= 189552957 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3210790134D-01 E2= -0.8999320186D-01 alpha-beta T2 = 0.2008665952D+00 E2= -0.5989976043D+00 beta-beta T2 = 0.3210790134D-01 E2= -0.8999320186D-01 ANorm= 0.1124758818D+01 E2 = -0.7789840080D+00 EUMP2 = -0.19598015023070D+03 IDoAtm=111111111111111 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=3.07D-03 Max=5.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.00D-04 Max=8.09D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.56D-04 Max=4.76D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.13D-05 Max=1.15D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.29D-05 Max=7.55D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.57D-06 Max=7.57D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.26D-06 Max=4.56D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.79D-07 Max=5.13D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.23D-07 Max=1.65D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.58D-08 Max=4.09D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.70D-09 Max=8.72D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.99D-09 Max=2.73D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.93D-10 Max=2.92D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.32D-11 Max=1.11D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.88D-11 Max=1.78D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 -0.000329537 0.000000000 0.000911808 2 6 -0.000214706 0.000000000 -0.000859311 3 6 -0.001591631 0.000000000 0.001786928 4 6 0.000269086 0.000000000 -0.001084374 5 1 0.000001973 0.000000000 0.000132487 6 1 0.000022994 0.000017292 0.000124250 7 1 0.000022994 -0.000017292 0.000124250 8 1 0.000540445 -0.000120440 -0.000329215 9 1 0.000540445 0.000120440 -0.000329215 10 6 0.000636153 0.000000000 0.000043539 11 1 -0.000104109 0.000000000 -0.000132101 12 1 -0.000122961 0.000000000 0.000092240 13 1 0.000106260 0.000000000 -0.000077956 14 1 0.000111297 0.000068648 -0.000201665 15 1 0.000111297 -0.000068648 -0.000201665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786928 RMS 0.000475409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722557 RMS 0.000196298 Search for a local minimum. Step number 4 out of a maximum of 73 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= -2.35D-04 DEPred=-2.06D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 8.4853D-01 2.2072D-01 Trust test= 1.14D+00 RLast= 7.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01088 0.03293 Eigenvalues --- 0.03293 0.03560 0.04479 0.05393 0.05501 Eigenvalues --- 0.06846 0.07040 0.09865 0.13142 0.14507 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16069 0.16332 0.22848 0.24760 0.25635 Eigenvalues --- 0.26652 0.28599 0.33186 0.34588 0.34795 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34946 0.36856 0.62579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.08222185D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15513 -0.15513 Iteration 1 RMS(Cart)= 0.00170114 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 ClnCor: largest displacement from symmetrization is 6.01D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84508 -0.00043 -0.00126 -0.00100 -0.00227 2.84282 R2 2.06228 -0.00006 0.00024 -0.00038 -0.00013 2.06214 R3 2.06773 0.00017 0.00016 0.00049 0.00065 2.06838 R4 2.06773 0.00017 0.00016 0.00049 0.00065 2.06838 R5 2.84841 0.00004 -0.00084 0.00032 -0.00052 2.84789 R6 2.53106 -0.00036 -0.00061 0.00008 -0.00053 2.53054 R7 2.88228 -0.00072 -0.00085 -0.00244 -0.00329 2.87899 R8 2.07196 0.00048 0.00018 0.00151 0.00168 2.07364 R9 2.07196 0.00048 0.00018 0.00151 0.00168 2.07364 R10 2.06289 0.00006 0.00005 0.00016 0.00021 2.06309 R11 2.06346 0.00004 0.00020 0.00002 0.00022 2.06369 R12 2.06346 0.00004 0.00020 0.00002 0.00022 2.06369 R13 2.04729 -0.00012 0.00020 -0.00054 -0.00034 2.04695 R14 2.04985 0.00005 0.00004 0.00010 0.00014 2.05000 A1 1.94763 0.00010 0.00207 -0.00062 0.00145 1.94908 A2 1.92921 0.00016 0.00005 0.00115 0.00119 1.93040 A3 1.92921 0.00016 0.00005 0.00115 0.00119 1.93040 A4 1.89360 -0.00013 -0.00052 -0.00052 -0.00104 1.89256 A5 1.89360 -0.00013 -0.00052 -0.00052 -0.00104 1.89256 A6 1.86827 -0.00019 -0.00127 -0.00070 -0.00197 1.86630 A7 2.00501 0.00014 0.00067 -0.00018 0.00049 2.00550 A8 2.11989 0.00020 0.00112 0.00032 0.00144 2.12133 A9 2.15828 -0.00034 -0.00180 -0.00014 -0.00193 2.15635 A10 2.02158 0.00050 -0.00003 0.00386 0.00382 2.02540 A11 1.88304 -0.00014 0.00152 -0.00117 0.00034 1.88339 A12 1.88304 -0.00014 0.00152 -0.00117 0.00034 1.88339 A13 1.91247 -0.00004 0.00098 -0.00032 0.00065 1.91312 A14 1.91247 -0.00004 0.00098 -0.00032 0.00065 1.91312 A15 1.84264 -0.00020 -0.00554 -0.00136 -0.00689 1.83576 A16 1.92752 0.00011 0.00152 -0.00046 0.00106 1.92858 A17 1.93900 0.00012 0.00029 0.00074 0.00103 1.94003 A18 1.93900 0.00012 0.00029 0.00074 0.00103 1.94003 A19 1.88457 -0.00013 -0.00086 -0.00041 -0.00127 1.88330 A20 1.88457 -0.00013 -0.00086 -0.00041 -0.00127 1.88330 A21 1.88721 -0.00010 -0.00048 -0.00026 -0.00073 1.88647 A22 2.13151 0.00006 -0.00061 0.00089 0.00028 2.13179 A23 2.10529 0.00012 0.00087 0.00026 0.00113 2.10642 A24 2.04639 -0.00018 -0.00027 -0.00115 -0.00141 2.04498 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03263 0.00002 0.00076 -0.00029 0.00047 -1.03215 D4 2.10897 0.00002 0.00076 -0.00029 0.00047 2.10944 D5 1.03263 -0.00002 -0.00076 0.00029 -0.00047 1.03215 D6 -2.10897 -0.00002 -0.00076 0.00029 -0.00047 -2.10944 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.99153 0.00019 0.00246 0.00136 0.00383 -0.98771 D9 0.99153 -0.00019 -0.00246 -0.00136 -0.00383 0.98771 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.15006 0.00019 0.00246 0.00136 0.00383 2.15388 D12 -2.15006 -0.00019 -0.00246 -0.00136 -0.00383 -2.15388 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05085 -0.00001 0.00011 -0.00034 -0.00023 -1.05108 D19 1.05085 0.00001 -0.00011 0.00034 0.00023 1.05108 D20 1.00705 -0.00015 -0.00277 -0.00100 -0.00377 1.00328 D21 3.09779 -0.00016 -0.00266 -0.00133 -0.00400 3.09380 D22 -1.08369 -0.00013 -0.00288 -0.00066 -0.00354 -1.08723 D23 -1.00705 0.00015 0.00277 0.00100 0.00377 -1.00328 D24 1.08369 0.00013 0.00288 0.00066 0.00354 1.08723 D25 -3.09779 0.00016 0.00266 0.00133 0.00400 -3.09380 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.005541 0.001800 NO RMS Displacement 0.001698 0.001200 NO Predicted change in Energy=-9.095267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051494 0.000000 0.060878 2 6 0 -0.073157 0.000000 1.560058 3 6 0 1.236427 0.000000 2.305814 4 6 0 1.140418 0.000000 3.826281 5 1 0 2.136898 0.000000 4.272292 6 1 0 0.610788 0.883979 4.187751 7 1 0 0.610788 -0.883979 4.187751 8 1 0 1.814162 -0.871621 1.973217 9 1 0 1.814162 0.871621 1.973217 10 6 0 -1.268523 0.000000 2.163629 11 1 0 -1.369561 0.000000 3.242106 12 1 0 -2.183232 0.000000 1.580429 13 1 0 -0.925714 0.000000 -0.424786 14 1 0 0.607155 0.879461 -0.279425 15 1 0 0.607155 -0.879461 -0.279425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504354 0.000000 3 C 2.538465 1.507037 0.000000 4 C 3.919696 2.570706 1.523495 0.000000 5 H 4.699460 3.498650 2.162841 1.091741 0.000000 6 H 4.257383 2.855516 2.171296 1.092056 1.765666 7 H 4.257383 2.855516 2.171296 1.092056 1.765666 8 H 2.742948 2.119527 1.097325 2.155806 2.479844 9 H 2.742948 2.119527 1.097325 2.155806 2.479844 10 C 2.482742 1.339103 2.508982 2.927014 4.005415 11 H 3.484194 2.123664 2.769082 2.577064 3.654660 12 H 2.702413 2.110173 3.495747 4.011297 5.090152 13 H 1.091239 2.160199 3.482962 4.726571 5.607328 14 H 1.094539 2.149413 2.802302 4.232569 4.881771 15 H 1.094539 2.149413 2.802302 4.232569 4.881771 6 7 8 9 10 6 H 0.000000 7 H 1.767957 0.000000 8 H 3.071547 2.520401 0.000000 9 H 2.520401 3.071547 1.743242 0.000000 10 C 2.900051 2.900051 3.209194 3.209194 0.000000 11 H 2.365893 2.365893 3.536368 3.536368 1.083199 12 H 3.922512 3.922512 4.110129 4.110129 1.084811 13 H 4.941432 4.941432 3.743936 3.743936 2.611017 14 H 4.467180 4.802644 3.097991 2.555645 3.203144 15 H 4.802644 4.467180 2.555645 3.097991 3.203144 11 12 13 14 15 11 H 0.000000 12 H 1.850197 0.000000 13 H 3.693656 2.366905 0.000000 14 H 4.133042 3.466809 1.773208 0.000000 15 H 4.133042 3.466809 1.773208 1.758921 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000081 1.671944 0.000000 2 6 0 0.000000 0.548148 0.000000 3 6 0 0.599166 -0.834662 0.000000 4 6 0 -0.390799 -1.992680 0.000000 5 1 0 0.138055 -2.947778 0.000000 6 1 0 -1.031363 -1.963593 0.883979 7 1 0 -1.031363 -1.963593 -0.883979 8 1 0 1.260851 -0.915726 -0.871621 9 1 0 1.260851 -0.915726 0.871621 10 6 0 -1.318257 0.783510 0.000000 11 1 0 -2.046782 -0.018097 0.000000 12 1 0 -1.699335 1.799185 0.000000 13 1 0 0.510452 2.647171 0.000000 14 1 0 1.648745 1.610298 0.879461 15 1 0 1.648745 1.610298 -0.879461 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6106217 3.5552004 2.6388655 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.7589692422 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 2.21D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-5066/592141/Gau-26358.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000242 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -195.201186049 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0010 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.81747642D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Estimated scratch disk usage= 212626749 words. Actual scratch disk usage= 189552957 words. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3210425463D-01 E2= -0.8999715684D-01 alpha-beta T2 = 0.2008397391D+00 E2= -0.5989792715D+00 beta-beta T2 = 0.3210425463D-01 E2= -0.8999715684D-01 ANorm= 0.1124743637D+01 E2 = -0.7789735852D+00 EUMP2 = -0.19598015963376D+03 IDoAtm=111111111111111 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=3.07D-03 Max=5.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.01D-04 Max=8.10D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.56D-04 Max=4.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.11D-05 Max=1.15D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.28D-05 Max=7.52D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.56D-06 Max=7.58D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.26D-06 Max=4.56D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.78D-07 Max=5.13D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.23D-07 Max=1.63D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.59D-08 Max=4.14D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.76D-09 Max=8.86D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.00D-09 Max=2.77D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.94D-10 Max=2.92D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.39D-11 Max=1.12D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.88D-11 Max=1.72D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 0.000020800 0.000000000 -0.000028735 2 6 -0.000046257 0.000000000 -0.000114812 3 6 0.000020507 0.000000000 0.000256606 4 6 -0.000025908 0.000000000 -0.000113176 5 1 0.000012113 0.000000000 -0.000022995 6 1 -0.000011241 -0.000004908 0.000037662 7 1 -0.000011241 0.000004908 0.000037662 8 1 -0.000003763 -0.000054714 -0.000037830 9 1 -0.000003763 0.000054714 -0.000037830 10 6 0.000120677 0.000000000 -0.000016178 11 1 -0.000009085 0.000000000 0.000026779 12 1 -0.000034467 0.000000000 0.000002502 13 1 -0.000017478 0.000000000 0.000020722 14 1 -0.000005447 -0.000003737 -0.000005189 15 1 -0.000005447 0.000003737 -0.000005189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256606 RMS 0.000053065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130311 RMS 0.000032562 Search for a local minimum. Step number 5 out of a maximum of 73 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 5 DE= -9.40D-06 DEPred=-9.10D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 8.4853D-01 4.8259D-02 Trust test= 1.03D+00 RLast= 1.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01088 0.03293 Eigenvalues --- 0.03293 0.03523 0.04622 0.05385 0.05490 Eigenvalues --- 0.06829 0.07049 0.09804 0.13173 0.14308 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16041 Eigenvalues --- 0.16081 0.16355 0.22311 0.24979 0.25394 Eigenvalues --- 0.26741 0.28524 0.32925 0.34408 0.34785 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34946 0.36295 0.62792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.44161228D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05590 -0.06225 0.00635 Iteration 1 RMS(Cart)= 0.00034384 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.36D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84282 0.00002 -0.00008 0.00010 0.00003 2.84284 R2 2.06214 0.00001 -0.00002 0.00004 0.00002 2.06217 R3 2.06838 0.00000 0.00003 -0.00003 -0.00001 2.06837 R4 2.06838 0.00000 0.00003 -0.00003 -0.00001 2.06837 R5 2.84789 0.00004 0.00001 0.00015 0.00016 2.84804 R6 2.53054 -0.00006 0.00000 -0.00011 -0.00012 2.53042 R7 2.87899 -0.00006 -0.00015 -0.00010 -0.00025 2.87874 R8 2.07364 0.00005 0.00009 0.00009 0.00018 2.07382 R9 2.07364 0.00005 0.00009 0.00009 0.00018 2.07382 R10 2.06309 0.00000 0.00001 0.00000 0.00001 2.06310 R11 2.06369 0.00001 0.00000 0.00004 0.00005 2.06373 R12 2.06369 0.00001 0.00000 0.00004 0.00005 2.06373 R13 2.04695 0.00003 -0.00003 0.00010 0.00008 2.04703 R14 2.05000 0.00003 0.00001 0.00008 0.00009 2.05008 A1 1.94908 -0.00005 0.00000 -0.00029 -0.00030 1.94878 A2 1.93040 0.00002 0.00006 0.00008 0.00014 1.93054 A3 1.93040 0.00002 0.00006 0.00008 0.00014 1.93054 A4 1.89256 0.00001 -0.00004 0.00004 0.00000 1.89257 A5 1.89256 0.00001 -0.00004 0.00004 0.00000 1.89257 A6 1.86630 0.00000 -0.00006 0.00008 0.00002 1.86632 A7 2.00550 0.00011 0.00000 0.00049 0.00049 2.00600 A8 2.12133 0.00002 0.00003 0.00004 0.00008 2.12141 A9 2.15635 -0.00013 -0.00003 -0.00054 -0.00057 2.15578 A10 2.02540 0.00003 0.00021 -0.00002 0.00020 2.02559 A11 1.88339 -0.00004 -0.00004 -0.00027 -0.00032 1.88307 A12 1.88339 -0.00004 -0.00004 -0.00027 -0.00032 1.88307 A13 1.91312 0.00001 0.00000 0.00019 0.00019 1.91331 A14 1.91312 0.00001 0.00000 0.00019 0.00019 1.91331 A15 1.83576 0.00001 -0.00016 0.00019 0.00003 1.83578 A16 1.92858 -0.00005 0.00000 -0.00036 -0.00037 1.92821 A17 1.94003 0.00005 0.00005 0.00032 0.00036 1.94040 A18 1.94003 0.00005 0.00005 0.00032 0.00036 1.94040 A19 1.88330 0.00000 -0.00004 -0.00004 -0.00008 1.88322 A20 1.88330 0.00000 -0.00004 -0.00004 -0.00008 1.88322 A21 1.88647 -0.00004 -0.00002 -0.00020 -0.00022 1.88625 A22 2.13179 -0.00001 0.00004 -0.00007 -0.00003 2.13176 A23 2.10642 0.00002 0.00003 0.00015 0.00018 2.10659 A24 2.04498 -0.00002 -0.00007 -0.00008 -0.00015 2.04483 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03215 -0.00001 0.00000 -0.00010 -0.00010 -1.03226 D4 2.10944 -0.00001 0.00000 -0.00010 -0.00010 2.10934 D5 1.03215 0.00001 0.00000 0.00010 0.00010 1.03226 D6 -2.10944 0.00001 0.00000 0.00010 0.00010 -2.10934 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.98771 0.00001 0.00011 0.00003 0.00014 -0.98757 D9 0.98771 -0.00001 -0.00011 -0.00003 -0.00014 0.98757 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.15388 0.00001 0.00011 0.00003 0.00014 2.15402 D12 -2.15388 -0.00001 -0.00011 -0.00003 -0.00014 -2.15402 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05108 -0.00001 -0.00002 -0.00009 -0.00010 -1.05119 D19 1.05108 0.00001 0.00002 0.00009 0.00010 1.05119 D20 1.00328 0.00001 -0.00010 0.00022 0.00012 1.00341 D21 3.09380 0.00001 -0.00011 0.00013 0.00002 3.09381 D22 -1.08723 0.00002 -0.00008 0.00031 0.00023 -1.08700 D23 -1.00328 -0.00001 0.00010 -0.00022 -0.00012 -1.00341 D24 1.08723 -0.00002 0.00008 -0.00031 -0.00023 1.08700 D25 -3.09380 -0.00001 0.00011 -0.00013 -0.00002 -3.09381 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.630815D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.507 -DE/DX = 0.0 ! ! R6 R(2,10) 1.3391 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5235 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.0973 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0973 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.0917 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0921 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0921 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0832 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.674 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.6039 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.6039 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.4359 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.4359 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.931 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9068 -DE/DX = 0.0001 ! ! A8 A(1,2,10) 121.5434 -DE/DX = 0.0 ! ! A9 A(3,2,10) 123.5498 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 116.0467 -DE/DX = 0.0 ! ! A11 A(2,3,8) 107.9101 -DE/DX = 0.0 ! ! A12 A(2,3,9) 107.9101 -DE/DX = 0.0 ! ! A13 A(4,3,8) 109.6136 -DE/DX = 0.0 ! ! A14 A(4,3,9) 109.6136 -DE/DX = 0.0 ! ! A15 A(8,3,9) 105.1811 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.4995 -DE/DX = -0.0001 ! ! A17 A(3,4,6) 111.1558 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.1558 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9052 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.9052 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0869 -DE/DX = 0.0 ! ! A22 A(2,10,11) 122.1426 -DE/DX = 0.0 ! ! A23 A(2,10,12) 120.6888 -DE/DX = 0.0 ! ! A24 A(11,10,12) 117.1686 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,10) 0.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -59.1381 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 120.8619 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 59.1381 -DE/DX = 0.0 ! ! D6 D(15,1,2,10) -120.8619 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -56.5916 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 56.5916 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,8) 123.4084 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) -123.4084 -DE/DX = 0.0 ! ! D13 D(1,2,10,11) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,10,12) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,10,11) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,10,12) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -60.2225 -DE/DX = 0.0 ! ! D19 D(2,3,4,7) 60.2225 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) 57.4839 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) 177.2614 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) -62.2935 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -57.4839 -DE/DX = 0.0 ! ! D24 D(9,3,4,6) 62.2935 -DE/DX = 0.0 ! ! D25 D(9,3,4,7) -177.2614 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051494 0.000000 0.060878 2 6 0 -0.073157 0.000000 1.560058 3 6 0 1.236427 0.000000 2.305814 4 6 0 1.140418 0.000000 3.826281 5 1 0 2.136898 0.000000 4.272292 6 1 0 0.610788 0.883979 4.187751 7 1 0 0.610788 -0.883979 4.187751 8 1 0 1.814162 -0.871621 1.973217 9 1 0 1.814162 0.871621 1.973217 10 6 0 -1.268523 0.000000 2.163629 11 1 0 -1.369561 0.000000 3.242106 12 1 0 -2.183232 0.000000 1.580429 13 1 0 -0.925714 0.000000 -0.424786 14 1 0 0.607155 0.879461 -0.279425 15 1 0 0.607155 -0.879461 -0.279425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504354 0.000000 3 C 2.538465 1.507037 0.000000 4 C 3.919696 2.570706 1.523495 0.000000 5 H 4.699460 3.498650 2.162841 1.091741 0.000000 6 H 4.257383 2.855516 2.171296 1.092056 1.765666 7 H 4.257383 2.855516 2.171296 1.092056 1.765666 8 H 2.742948 2.119527 1.097325 2.155806 2.479844 9 H 2.742948 2.119527 1.097325 2.155806 2.479844 10 C 2.482742 1.339103 2.508982 2.927014 4.005415 11 H 3.484194 2.123664 2.769082 2.577064 3.654660 12 H 2.702413 2.110173 3.495747 4.011297 5.090152 13 H 1.091239 2.160199 3.482962 4.726571 5.607328 14 H 1.094539 2.149413 2.802302 4.232569 4.881771 15 H 1.094539 2.149413 2.802302 4.232569 4.881771 6 7 8 9 10 6 H 0.000000 7 H 1.767957 0.000000 8 H 3.071547 2.520401 0.000000 9 H 2.520401 3.071547 1.743242 0.000000 10 C 2.900051 2.900051 3.209194 3.209194 0.000000 11 H 2.365893 2.365893 3.536368 3.536368 1.083199 12 H 3.922512 3.922512 4.110129 4.110129 1.084811 13 H 4.941432 4.941432 3.743936 3.743936 2.611017 14 H 4.467180 4.802644 3.097991 2.555645 3.203144 15 H 4.802644 4.467180 2.555645 3.097991 3.203144 11 12 13 14 15 11 H 0.000000 12 H 1.850197 0.000000 13 H 3.693656 2.366905 0.000000 14 H 4.133042 3.466809 1.773208 0.000000 15 H 4.133042 3.466809 1.773208 1.758921 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000081 1.671944 0.000000 2 6 0 0.000000 0.548148 0.000000 3 6 0 0.599166 -0.834662 0.000000 4 6 0 -0.390799 -1.992680 0.000000 5 1 0 0.138055 -2.947778 0.000000 6 1 0 -1.031363 -1.963593 0.883979 7 1 0 -1.031363 -1.963593 -0.883979 8 1 0 1.260851 -0.915726 -0.871621 9 1 0 1.260851 -0.915726 0.871621 10 6 0 -1.318257 0.783510 0.000000 11 1 0 -2.046782 -0.018097 0.000000 12 1 0 -1.699335 1.799185 0.000000 13 1 0 0.510452 2.647171 0.000000 14 1 0 1.648745 1.610298 0.879461 15 1 0 1.648745 1.610298 -0.879461 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6106217 3.5552004 2.6388655 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.23644 -11.22511 -11.21841 -11.21254 -11.20752 Alpha occ. eigenvalues -- -1.09887 -0.99948 -0.92841 -0.86006 -0.70911 Alpha occ. eigenvalues -- -0.63463 -0.61821 -0.59357 -0.56116 -0.54810 Alpha occ. eigenvalues -- -0.51716 -0.49131 -0.48975 -0.46729 -0.34464 Alpha virt. eigenvalues -- 0.07189 0.08072 0.08649 0.09186 0.10115 Alpha virt. eigenvalues -- 0.10593 0.12364 0.13094 0.13428 0.13867 Alpha virt. eigenvalues -- 0.15520 0.15909 0.17466 0.19125 0.19885 Alpha virt. eigenvalues -- 0.20523 0.22549 0.23309 0.25412 0.27665 Alpha virt. eigenvalues -- 0.27933 0.28700 0.30453 0.31739 0.32002 Alpha virt. eigenvalues -- 0.33780 0.34108 0.35400 0.35577 0.37856 Alpha virt. eigenvalues -- 0.40416 0.41480 0.43657 0.47447 0.50867 Alpha virt. eigenvalues -- 0.52239 0.56806 0.56987 0.60038 0.63206 Alpha virt. eigenvalues -- 0.63782 0.66390 0.68492 0.71760 0.73448 Alpha virt. eigenvalues -- 0.75612 0.76307 0.78788 0.79988 0.80043 Alpha virt. eigenvalues -- 0.81717 0.81821 0.84192 0.84688 0.87006 Alpha virt. eigenvalues -- 0.87182 0.88053 0.90733 0.91014 0.92550 Alpha virt. eigenvalues -- 0.93570 0.96312 0.96527 1.00027 1.02772 Alpha virt. eigenvalues -- 1.04284 1.10390 1.11920 1.13086 1.14144 Alpha virt. eigenvalues -- 1.21590 1.24027 1.26416 1.31170 1.32151 Alpha virt. eigenvalues -- 1.33109 1.40862 1.41688 1.43029 1.45657 Alpha virt. eigenvalues -- 1.49939 1.49946 1.55089 1.58454 1.58658 Alpha virt. eigenvalues -- 1.61339 1.67624 1.73520 1.73897 1.76413 Alpha virt. eigenvalues -- 1.87990 1.94651 1.95915 1.98519 2.01613 Alpha virt. eigenvalues -- 2.04156 2.06033 2.12962 2.16143 2.16609 Alpha virt. eigenvalues -- 2.24082 2.28907 2.34063 2.43662 2.48116 Alpha virt. eigenvalues -- 2.49576 2.51037 2.51121 2.58674 2.60941 Alpha virt. eigenvalues -- 2.65438 2.66218 2.66957 2.68451 2.69911 Alpha virt. eigenvalues -- 2.71321 2.73349 2.78305 2.79602 2.84063 Alpha virt. eigenvalues -- 2.96558 2.98076 3.03624 3.04827 3.10272 Alpha virt. eigenvalues -- 3.14032 3.15630 3.19359 3.22923 3.24498 Alpha virt. eigenvalues -- 3.29059 3.35897 3.40761 3.52370 3.53622 Alpha virt. eigenvalues -- 3.56937 3.57685 3.62520 3.64246 3.64632 Alpha virt. eigenvalues -- 3.69434 3.70629 3.76592 3.78185 3.81796 Alpha virt. eigenvalues -- 3.84408 3.87559 3.90254 3.93081 3.94272 Alpha virt. eigenvalues -- 3.96633 3.97141 4.02663 4.03460 4.05245 Alpha virt. eigenvalues -- 4.14218 4.16491 4.23657 4.33505 4.37315 Alpha virt. eigenvalues -- 4.50179 4.59858 4.62047 4.64025 4.65593 Alpha virt. eigenvalues -- 4.66027 4.73565 4.90900 5.08761 5.35095 Alpha virt. eigenvalues -- 24.92381 25.11586 25.15311 25.31043 25.35215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.543397 -0.030532 -0.028972 -0.134480 0.004421 0.001127 2 C -0.030532 4.926989 -0.200812 0.270299 0.024353 -0.008798 3 C -0.028972 -0.200812 6.016645 -0.334666 -0.044434 -0.039520 4 C -0.134480 0.270299 -0.334666 5.512355 0.404477 0.443775 5 H 0.004421 0.024353 -0.044434 0.404477 0.553216 -0.025373 6 H 0.001127 -0.008798 -0.039520 0.443775 -0.025373 0.552749 7 H 0.001127 -0.008798 -0.039520 0.443775 -0.025373 -0.036447 8 H -0.007430 -0.071517 0.466047 -0.039896 -0.004276 0.006609 9 H -0.007430 -0.071517 0.466047 -0.039896 -0.004276 -0.006267 10 C -0.073771 0.504821 0.043287 -0.065232 -0.000718 -0.008596 11 H 0.007394 -0.027600 0.002940 -0.002293 0.000401 -0.001942 12 H -0.009545 -0.012805 0.000254 0.003237 0.000008 0.000004 13 H 0.420690 -0.073338 0.013857 0.000353 0.000009 -0.000009 14 H 0.418115 -0.020022 -0.023854 0.001214 -0.000015 0.000054 15 H 0.418115 -0.020022 -0.023854 0.001214 -0.000015 -0.000002 7 8 9 10 11 12 1 C 0.001127 -0.007430 -0.007430 -0.073771 0.007394 -0.009545 2 C -0.008798 -0.071517 -0.071517 0.504821 -0.027600 -0.012805 3 C -0.039520 0.466047 0.466047 0.043287 0.002940 0.000254 4 C 0.443775 -0.039896 -0.039896 -0.065232 -0.002293 0.003237 5 H -0.025373 -0.004276 -0.004276 -0.000718 0.000401 0.000008 6 H -0.036447 0.006609 -0.006267 -0.008596 -0.001942 0.000004 7 H 0.552749 -0.006267 0.006609 -0.008596 -0.001942 0.000004 8 H -0.006267 0.592680 -0.048509 -0.001868 0.000016 -0.000167 9 H 0.006609 -0.048509 0.592680 -0.001868 0.000016 -0.000167 10 C -0.008596 -0.001868 -0.001868 5.496058 0.402186 0.401317 11 H -0.001942 0.000016 0.000016 0.402186 0.552054 -0.032172 12 H 0.000004 -0.000167 -0.000167 0.401317 -0.032172 0.553890 13 H -0.000009 -0.000162 -0.000162 0.020775 0.000145 0.002210 14 H -0.000002 -0.000547 0.003371 -0.003283 -0.000229 0.000284 15 H 0.000054 0.003371 -0.000547 -0.003283 -0.000229 0.000284 13 14 15 1 C 0.420690 0.418115 0.418115 2 C -0.073338 -0.020022 -0.020022 3 C 0.013857 -0.023854 -0.023854 4 C 0.000353 0.001214 0.001214 5 H 0.000009 -0.000015 -0.000015 6 H -0.000009 0.000054 -0.000002 7 H -0.000009 -0.000002 0.000054 8 H -0.000162 -0.000547 0.003371 9 H -0.000162 0.003371 -0.000547 10 C 0.020775 -0.003283 -0.003283 11 H 0.000145 -0.000229 -0.000229 12 H 0.002210 0.000284 0.000284 13 H 0.551076 -0.024816 -0.024816 14 H -0.024816 0.568696 -0.042127 15 H -0.024816 -0.042127 0.568696 Mulliken charges: 1 1 C -0.522228 2 C 0.819299 3 C -0.273446 4 C -0.464236 5 H 0.117596 6 H 0.122637 7 H 0.122637 8 H 0.111916 9 H 0.111916 10 C -0.701228 11 H 0.101254 12 H 0.093366 13 H 0.114198 14 H 0.123160 15 H 0.123160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.161710 2 C 0.819299 3 C -0.049615 4 C -0.101367 10 C -0.506608 Electronic spatial extent (au): = 525.3730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5981 Y= -0.1745 Z= 0.0000 Tot= 0.6231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1916 YY= -33.0064 ZZ= -35.2446 XY= 0.0946 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6226 YY= 0.8078 ZZ= -1.4304 XY= 0.0946 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7701 YYY= 2.6948 ZZZ= 0.0000 XYY= -0.2116 XXY= -0.3606 XXZ= 0.0000 XZZ= 3.3397 YZZ= -2.0326 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.9837 YYYY= -448.4073 ZZZZ= -61.1632 XXXY= -25.7964 XXXZ= 0.0000 YYYX= -36.0250 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -112.8520 XXZZ= -46.9349 YYZZ= -88.5977 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.4562 N-N= 1.757589692422D+02 E-N=-8.050063783344D+02 KE= 1.950096288081D+02 Symmetry A' KE= 1.872728809085D+02 Symmetry A" KE= 7.736747899524D+00 B after Tr= 0.040248 0.000000 -0.011502 Rot= 1.000000 0.000000 0.000147 0.000000 Ang= 0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 H,3,B8,4,A7,5,D6,0 C,2,B9,1,A8,3,D7,0 H,10,B10,2,A9,1,D8,0 H,10,B11,2,A10,1,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.50435388 B2=1.50703734 B3=1.52349516 B4=1.09174057 B5=1.09205597 B6=1.09205597 B7=1.09732484 B8=1.09732484 B9=1.33910326 B10=1.08319904 B11=1.08481133 B12=1.09123932 B13=1.09453912 B14=1.09453912 A1=114.90680203 A2=116.04669676 A3=110.49954942 A4=111.15575836 A5=111.15575836 A6=109.61357715 A7=109.61357715 A8=121.54337855 A9=122.14259047 A10=120.68882576 A11=111.67397058 A12=110.60392387 A13=110.60392387 D1=180. D2=180. D3=-60.22253713 D4=60.22253713 D5=57.48394899 D6=-57.48394899 D7=180. D8=180. D9=0. D10=180. D11=-59.13809302 D12=59.13809302 1\1\GINC-COMPUTE-0-11\FOpt\RMP2-FC\6-311+G(2d,p)\C5H10\ZDANOVSKAIA\22- Aug-2016\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\1. C5H10 2-methyl-1-butene\\0,1\C,0.0509043672,0.,0.0609529577\C,-0.0737466846, 0.,1.560133638\C,1.2358371242,0.,2.3058894927\C,1.1398285905,0.,3.8263 564768\H,2.1363082955,0.,4.2723673093\H,0.6101988955,0.8839785714,4.18 78264045\H,0.6101988955,-0.8839785714,4.1878264045\H,1.8135723263,-0.8 716208294,1.9732921786\H,1.8135723263,0.8716208294,1.9732921786\C,-1.2 691125222,0.,2.1637047346\H,-1.370150867,0.,3.2421811623\H,-2.18382161 51,0.,1.580504178\H,-0.9263031166,0.,-0.4247102929\H,0.6065652256,0.87 94606202,-0.2793497302\H,0.6065652256,-0.8794606202,-0.2793497302\\Ver sion=EM64L-G09RevD.01\State=1-A'\HF=-195.201186\MP2=-195.9801596\RMSD= 5.522e-09\RMSF=5.306e-05\Dipole=0.195244,0.,-0.0687191\PG=CS [SG(C5H4) ,X(H6)]\\@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 19 minutes 47.3 seconds. File lengths (MBytes): RWF= 1474 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 22 13:39:29 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 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=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-5066/592141/Gau-26358.chk" -------------------------- 1. C5H10 2-methyl-1-butene -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0514938743,0.,0.0608775072 C,0,-0.0731571775,0.,1.5600581875 C,0,1.2364266313,0.,2.3058140422 C,0,1.1404180976,0.,3.8262810263 H,0,2.1368978026,0.,4.2722918588 H,0,0.6107884026,0.8839785714,4.187750954 H,0,0.6107884026,-0.8839785714,4.187750954 H,0,1.8141618333,-0.8716208294,1.9732167281 H,0,1.8141618333,0.8716208294,1.9732167281 C,0,-1.2685230151,0.,2.163629284 H,0,-1.3695613599,0.,3.2421057118 H,0,-2.183232108,0.,1.5804287275 H,0,-0.9257136096,0.,-0.4247857434 H,0,0.6071547327,0.8794606202,-0.2794251807 H,0,0.6071547327,-0.8794606202,-0.2794251807 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0912 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.507 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.3391 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5235 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0973 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0973 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0921 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0921 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.674 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.6039 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.6039 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.4359 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.4359 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.931 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.9068 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 121.5434 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 123.5498 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.0467 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 107.9101 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 107.9101 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 109.6136 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 109.6136 calculate D2E/DX2 analytically ! ! A15 A(8,3,9) 105.1811 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.4995 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.1558 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 111.1558 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.9052 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 107.9052 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 108.0869 calculate D2E/DX2 analytically ! ! A22 A(2,10,11) 122.1426 calculate D2E/DX2 analytically ! ! A23 A(2,10,12) 120.6888 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 117.1686 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,10) 0.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -59.1381 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,10) 120.8619 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 59.1381 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,10) -120.8619 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -56.5916 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) 56.5916 calculate D2E/DX2 analytically ! ! D10 D(10,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,8) 123.4084 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,9) -123.4084 calculate D2E/DX2 analytically ! ! D13 D(1,2,10,11) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,10,12) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,10,11) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,10,12) 180.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,6) -60.2225 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,7) 60.2225 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) 57.4839 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,6) 177.2614 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,7) -62.2935 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -57.4839 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,6) 62.2935 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,7) -177.2614 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 0.051494 0.000000 0.060878 2 6 0 -0.073157 0.000000 1.560058 3 6 0 1.236427 0.000000 2.305814 4 6 0 1.140418 0.000000 3.826281 5 1 0 2.136898 0.000000 4.272292 6 1 0 0.610788 0.883979 4.187751 7 1 0 0.610788 -0.883979 4.187751 8 1 0 1.814162 -0.871621 1.973217 9 1 0 1.814162 0.871621 1.973217 10 6 0 -1.268523 0.000000 2.163629 11 1 0 -1.369561 0.000000 3.242106 12 1 0 -2.183232 0.000000 1.580429 13 1 0 -0.925714 0.000000 -0.424786 14 1 0 0.607155 0.879461 -0.279425 15 1 0 0.607155 -0.879461 -0.279425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504354 0.000000 3 C 2.538465 1.507037 0.000000 4 C 3.919696 2.570706 1.523495 0.000000 5 H 4.699460 3.498650 2.162841 1.091741 0.000000 6 H 4.257383 2.855516 2.171296 1.092056 1.765666 7 H 4.257383 2.855516 2.171296 1.092056 1.765666 8 H 2.742948 2.119527 1.097325 2.155806 2.479844 9 H 2.742948 2.119527 1.097325 2.155806 2.479844 10 C 2.482742 1.339103 2.508982 2.927014 4.005415 11 H 3.484194 2.123664 2.769082 2.577064 3.654660 12 H 2.702413 2.110173 3.495747 4.011297 5.090152 13 H 1.091239 2.160199 3.482962 4.726571 5.607328 14 H 1.094539 2.149413 2.802302 4.232569 4.881771 15 H 1.094539 2.149413 2.802302 4.232569 4.881771 6 7 8 9 10 6 H 0.000000 7 H 1.767957 0.000000 8 H 3.071547 2.520401 0.000000 9 H 2.520401 3.071547 1.743242 0.000000 10 C 2.900051 2.900051 3.209194 3.209194 0.000000 11 H 2.365893 2.365893 3.536368 3.536368 1.083199 12 H 3.922512 3.922512 4.110129 4.110129 1.084811 13 H 4.941432 4.941432 3.743936 3.743936 2.611017 14 H 4.467180 4.802644 3.097991 2.555645 3.203144 15 H 4.802644 4.467180 2.555645 3.097991 3.203144 11 12 13 14 15 11 H 0.000000 12 H 1.850197 0.000000 13 H 3.693656 2.366905 0.000000 14 H 4.133042 3.466809 1.773208 0.000000 15 H 4.133042 3.466809 1.773208 1.758921 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000081 1.671944 0.000000 2 6 0 0.000000 0.548148 0.000000 3 6 0 0.599166 -0.834662 0.000000 4 6 0 -0.390799 -1.992680 0.000000 5 1 0 0.138055 -2.947778 0.000000 6 1 0 -1.031363 -1.963593 0.883979 7 1 0 -1.031363 -1.963593 -0.883979 8 1 0 1.260851 -0.915726 -0.871621 9 1 0 1.260851 -0.915726 0.871621 10 6 0 -1.318257 0.783510 0.000000 11 1 0 -2.046782 -0.018097 0.000000 12 1 0 -1.699335 1.799185 0.000000 13 1 0 0.510452 2.647171 0.000000 14 1 0 1.648745 1.610298 0.879461 15 1 0 1.648745 1.610298 -0.879461 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6106217 3.5552004 2.6388655 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.7589692422 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 2.21D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 Initial guess from the checkpoint file: "/scratch/webmo-5066/592141/Gau-26358.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -195.201186049 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0010 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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: 6 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 5 NFV= 0 NROrb= 190 NOA= 15 NOB= 15 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.81747637D+02 Disk-based method using ON**2 memory for 15 occupieds at a time. Permanent disk used for amplitudes= 15142750 words. Estimated scratch disk usage= 209701403 words. Actual scratch disk usage= 191695899 words. GetIJB would need an additional 23115648 words of memory to use all 4 processors. JobTyp=1 Pass 1: I= 6 to 20 NPSUse= 2 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3210425463D-01 E2= -0.8999715688D-01 alpha-beta T2 = 0.2008397394D+00 E2= -0.5989792723D+00 beta-beta T2 = 0.3210425463D-01 E2= -0.8999715688D-01 ANorm= 0.1124743637D+01 E2 = -0.7789735860D+00 EUMP2 = -0.19598015963460D+03 G2DrvN: will do 16 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=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 48. 45 vectors produced by pass 0 Test12= 7.29D-15 2.08D-09 XBig12= 2.10D+01 1.53D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.29D-15 2.08D-09 XBig12= 8.06D-01 1.86D-01. 45 vectors produced by pass 2 Test12= 7.29D-15 2.08D-09 XBig12= 2.13D-02 2.98D-02. 45 vectors produced by pass 3 Test12= 7.29D-15 2.08D-09 XBig12= 2.61D-04 2.18D-03. 45 vectors produced by pass 4 Test12= 7.29D-15 2.08D-09 XBig12= 1.85D-06 1.61D-04. 45 vectors produced by pass 5 Test12= 7.29D-15 2.08D-09 XBig12= 1.12D-08 1.51D-05. 36 vectors produced by pass 6 Test12= 7.29D-15 2.08D-09 XBig12= 5.50D-11 1.16D-06. 6 vectors produced by pass 7 Test12= 7.29D-15 2.08D-09 XBig12= 2.69D-13 6.76D-08. 2 vectors produced by pass 8 Test12= 7.29D-15 2.08D-09 XBig12= 1.35D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 314 with 48 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 = 24500000 In DefCFB: NBatch= 1 ICI= 20 ICA=175 LFMax= 18 Large arrays: LIAPS= 559650000 LIARS= 145652500 words. Semi-Direct transformation. ModeAB= 4 MOrb= 20 LenV= 32529996 LASXX= 69113395 LTotXX= 69113395 LenRXX= 139276495 LTotAB= 70163100 MaxLAS= 69119700 LenRXY= 0 NonZer= 208389890 LenScr= 316477440 LnRSAI= 69119700 LnScr1= 106030080 LExtra= 0 Total= 630903715 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 20. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3210425463D-01 E2= -0.8999715688D-01 alpha-beta T2 = 0.2008397394D+00 E2= -0.5989792723D+00 beta-beta T2 = 0.3210425463D-01 E2= -0.8999715688D-01 ANorm= 0.1590627705D+01 E2 = -0.7789735860D+00 EUMP2 = -0.19598015963460D+03 IDoAtm=111111111111111 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=3.07D-03 Max=5.27D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.01D-04 Max=8.10D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.56D-04 Max=4.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.11D-05 Max=1.15D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.28D-05 Max=7.52D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.56D-06 Max=7.58D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.26D-06 Max=4.56D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.78D-07 Max=5.13D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.23D-07 Max=1.63D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.59D-08 Max=4.14D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.76D-09 Max=8.86D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.00D-09 Max=2.77D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.94D-10 Max=2.92D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.39D-11 Max=1.12D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.88D-11 Max=1.72D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 16 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. Would need an additional 416681030 words for in-memory AO integral storage. DD1Dir will call FoFJK 3 times, MxPair= 140 NAB= 210 NAA= 0 NBB= 0 NumPrc= 4. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 140 IRICut= 175 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 140 NMatS0= 0 NMatT0= 70 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Raff turned off since only 9.89% of shell-pairs survive. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.23644 -11.22511 -11.21841 -11.21254 -11.20752 Alpha occ. eigenvalues -- -1.09887 -0.99948 -0.92841 -0.86006 -0.70911 Alpha occ. eigenvalues -- -0.63463 -0.61821 -0.59357 -0.56116 -0.54810 Alpha occ. eigenvalues -- -0.51716 -0.49131 -0.48975 -0.46729 -0.34464 Alpha virt. eigenvalues -- 0.07189 0.08072 0.08649 0.09186 0.10115 Alpha virt. eigenvalues -- 0.10593 0.12364 0.13094 0.13428 0.13867 Alpha virt. eigenvalues -- 0.15520 0.15909 0.17466 0.19125 0.19885 Alpha virt. eigenvalues -- 0.20523 0.22549 0.23309 0.25412 0.27665 Alpha virt. eigenvalues -- 0.27933 0.28700 0.30453 0.31739 0.32002 Alpha virt. eigenvalues -- 0.33780 0.34108 0.35400 0.35577 0.37856 Alpha virt. eigenvalues -- 0.40416 0.41480 0.43657 0.47447 0.50867 Alpha virt. eigenvalues -- 0.52239 0.56806 0.56987 0.60038 0.63206 Alpha virt. eigenvalues -- 0.63782 0.66390 0.68492 0.71760 0.73448 Alpha virt. eigenvalues -- 0.75612 0.76307 0.78788 0.79988 0.80043 Alpha virt. eigenvalues -- 0.81717 0.81821 0.84192 0.84688 0.87006 Alpha virt. eigenvalues -- 0.87182 0.88053 0.90733 0.91014 0.92550 Alpha virt. eigenvalues -- 0.93570 0.96312 0.96527 1.00027 1.02772 Alpha virt. eigenvalues -- 1.04284 1.10390 1.11920 1.13086 1.14144 Alpha virt. eigenvalues -- 1.21590 1.24027 1.26416 1.31170 1.32151 Alpha virt. eigenvalues -- 1.33109 1.40862 1.41688 1.43029 1.45657 Alpha virt. eigenvalues -- 1.49939 1.49946 1.55089 1.58454 1.58658 Alpha virt. eigenvalues -- 1.61339 1.67624 1.73520 1.73897 1.76413 Alpha virt. eigenvalues -- 1.87990 1.94651 1.95915 1.98519 2.01613 Alpha virt. eigenvalues -- 2.04156 2.06033 2.12962 2.16143 2.16609 Alpha virt. eigenvalues -- 2.24082 2.28907 2.34063 2.43662 2.48116 Alpha virt. eigenvalues -- 2.49576 2.51037 2.51121 2.58674 2.60941 Alpha virt. eigenvalues -- 2.65438 2.66218 2.66957 2.68451 2.69911 Alpha virt. eigenvalues -- 2.71321 2.73349 2.78305 2.79602 2.84063 Alpha virt. eigenvalues -- 2.96558 2.98076 3.03624 3.04827 3.10272 Alpha virt. eigenvalues -- 3.14032 3.15630 3.19359 3.22923 3.24498 Alpha virt. eigenvalues -- 3.29059 3.35897 3.40761 3.52370 3.53622 Alpha virt. eigenvalues -- 3.56937 3.57685 3.62520 3.64246 3.64632 Alpha virt. eigenvalues -- 3.69434 3.70629 3.76592 3.78185 3.81796 Alpha virt. eigenvalues -- 3.84408 3.87559 3.90254 3.93081 3.94272 Alpha virt. eigenvalues -- 3.96633 3.97141 4.02663 4.03460 4.05245 Alpha virt. eigenvalues -- 4.14218 4.16491 4.23657 4.33505 4.37315 Alpha virt. eigenvalues -- 4.50179 4.59858 4.62047 4.64025 4.65593 Alpha virt. eigenvalues -- 4.66027 4.73565 4.90900 5.08761 5.35095 Alpha virt. eigenvalues -- 24.92381 25.11586 25.15311 25.31043 25.35215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.543397 -0.030532 -0.028972 -0.134480 0.004421 0.001127 2 C -0.030532 4.926990 -0.200812 0.270299 0.024353 -0.008798 3 C -0.028972 -0.200812 6.016645 -0.334666 -0.044434 -0.039520 4 C -0.134480 0.270299 -0.334666 5.512355 0.404477 0.443775 5 H 0.004421 0.024353 -0.044434 0.404477 0.553216 -0.025373 6 H 0.001127 -0.008798 -0.039520 0.443775 -0.025373 0.552749 7 H 0.001127 -0.008798 -0.039520 0.443775 -0.025373 -0.036447 8 H -0.007430 -0.071517 0.466047 -0.039896 -0.004276 0.006609 9 H -0.007430 -0.071517 0.466047 -0.039896 -0.004276 -0.006267 10 C -0.073771 0.504821 0.043287 -0.065232 -0.000718 -0.008596 11 H 0.007394 -0.027600 0.002940 -0.002293 0.000401 -0.001942 12 H -0.009545 -0.012805 0.000254 0.003237 0.000008 0.000004 13 H 0.420690 -0.073338 0.013857 0.000353 0.000009 -0.000009 14 H 0.418115 -0.020022 -0.023854 0.001214 -0.000015 0.000054 15 H 0.418115 -0.020022 -0.023854 0.001214 -0.000015 -0.000002 7 8 9 10 11 12 1 C 0.001127 -0.007430 -0.007430 -0.073771 0.007394 -0.009545 2 C -0.008798 -0.071517 -0.071517 0.504821 -0.027600 -0.012805 3 C -0.039520 0.466047 0.466047 0.043287 0.002940 0.000254 4 C 0.443775 -0.039896 -0.039896 -0.065232 -0.002293 0.003237 5 H -0.025373 -0.004276 -0.004276 -0.000718 0.000401 0.000008 6 H -0.036447 0.006609 -0.006267 -0.008596 -0.001942 0.000004 7 H 0.552749 -0.006267 0.006609 -0.008596 -0.001942 0.000004 8 H -0.006267 0.592680 -0.048509 -0.001868 0.000016 -0.000167 9 H 0.006609 -0.048509 0.592680 -0.001868 0.000016 -0.000167 10 C -0.008596 -0.001868 -0.001868 5.496058 0.402186 0.401317 11 H -0.001942 0.000016 0.000016 0.402186 0.552054 -0.032172 12 H 0.000004 -0.000167 -0.000167 0.401317 -0.032172 0.553890 13 H -0.000009 -0.000162 -0.000162 0.020775 0.000145 0.002210 14 H -0.000002 -0.000547 0.003371 -0.003283 -0.000229 0.000284 15 H 0.000054 0.003371 -0.000547 -0.003283 -0.000229 0.000284 13 14 15 1 C 0.420690 0.418115 0.418115 2 C -0.073338 -0.020022 -0.020022 3 C 0.013857 -0.023854 -0.023854 4 C 0.000353 0.001214 0.001214 5 H 0.000009 -0.000015 -0.000015 6 H -0.000009 0.000054 -0.000002 7 H -0.000009 -0.000002 0.000054 8 H -0.000162 -0.000547 0.003371 9 H -0.000162 0.003371 -0.000547 10 C 0.020775 -0.003283 -0.003283 11 H 0.000145 -0.000229 -0.000229 12 H 0.002210 0.000284 0.000284 13 H 0.551076 -0.024816 -0.024816 14 H -0.024816 0.568696 -0.042127 15 H -0.024816 -0.042127 0.568696 Mulliken charges: 1 1 C -0.522228 2 C 0.819299 3 C -0.273446 4 C -0.464236 5 H 0.117596 6 H 0.122637 7 H 0.122637 8 H 0.111916 9 H 0.111916 10 C -0.701228 11 H 0.101254 12 H 0.093366 13 H 0.114198 14 H 0.123160 15 H 0.123160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.161710 2 C 0.819299 3 C -0.049615 4 C -0.101367 10 C -0.506608 APT charges: 1 1 C 0.031519 2 C 0.083851 3 C 0.078011 4 C 0.037445 5 H -0.013081 6 H -0.009056 7 H -0.009056 8 H -0.032370 9 H -0.032370 10 C -0.174785 11 H 0.041420 12 H 0.029839 13 H -0.012235 14 H -0.009565 15 H -0.009565 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000153 2 C 0.083851 3 C 0.013271 4 C 0.006252 10 C -0.103526 Electronic spatial extent (au): = 525.3730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5981 Y= -0.1745 Z= 0.0000 Tot= 0.6231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1916 YY= -33.0064 ZZ= -35.2446 XY= 0.0946 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6226 YY= 0.8078 ZZ= -1.4304 XY= 0.0946 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7701 YYY= 2.6948 ZZZ= 0.0000 XYY= -0.2116 XXY= -0.3606 XXZ= 0.0000 XZZ= 3.3397 YZZ= -2.0326 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.9837 YYYY= -448.4073 ZZZZ= -61.1632 XXXY= -25.7964 XXXZ= 0.0000 YYYX= -36.0250 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -112.8520 XXZZ= -46.9349 YYZZ= -88.5977 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.4562 N-N= 1.757589692422D+02 E-N=-8.050063782850D+02 KE= 1.950096287934D+02 Symmetry A' KE= 1.872728808620D+02 Symmetry A" KE= 7.736747931381D+00 Exact polarizability: 68.719 -0.381 64.102 0.000 0.000 48.575 Approx polarizability: 60.784 -2.302 48.929 0.000 0.000 48.183 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 --- -4.6591 -2.1420 -1.6796 -0.0008 -0.0005 0.0004 Low frequencies --- 93.1657 179.5319 272.2741 Diagonal vibrational polarizability: 0.6128129 0.6287053 3.3112485 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 93.1643 179.5318 272.2740 Red. masses -- 1.8938 1.0603 1.0844 Frc consts -- 0.0097 0.0201 0.0474 IR Inten -- 0.0002 0.1544 0.1647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 0.02 2 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.15 0.00 0.00 0.03 0.00 0.00 0.01 5 1 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.60 6 1 0.22 0.07 0.31 0.00 0.04 0.03 -0.34 0.35 -0.25 7 1 -0.22 -0.07 0.31 0.00 -0.04 0.03 0.34 -0.35 -0.25 8 1 -0.25 -0.02 -0.37 -0.01 -0.01 -0.01 -0.01 -0.03 -0.06 9 1 0.25 0.02 -0.37 0.01 0.01 -0.01 0.01 0.03 -0.06 10 6 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 0.05 11 1 0.00 0.00 -0.18 0.00 0.00 -0.12 0.00 0.00 0.03 12 1 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.12 13 1 0.00 0.00 0.05 0.00 0.00 0.58 0.00 0.00 0.02 14 1 -0.16 -0.01 0.25 0.36 -0.33 -0.27 -0.04 -0.02 0.04 15 1 0.16 0.01 0.25 -0.36 0.33 -0.27 0.04 0.02 0.04 4 5 6 A' A' A" Frequencies -- 278.7414 398.7127 427.3858 Red. masses -- 2.6049 2.4479 2.0970 Frc consts -- 0.1192 0.2293 0.2257 IR Inten -- 0.1873 0.5250 8.6864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 0.00 0.10 -0.16 0.00 0.00 0.00 -0.03 2 6 0.12 -0.05 0.00 -0.08 0.03 0.00 0.00 0.00 0.30 3 6 0.09 -0.06 0.00 0.03 0.12 0.00 0.00 0.00 -0.02 4 6 -0.17 0.15 0.00 0.03 0.19 0.00 0.00 0.00 -0.02 5 1 -0.41 0.02 0.00 -0.05 0.14 0.00 0.00 0.00 0.11 6 1 -0.16 0.32 0.00 0.03 0.24 0.00 -0.10 0.07 -0.10 7 1 -0.16 0.32 0.00 0.03 0.24 0.00 0.10 -0.07 -0.10 8 1 0.06 -0.15 -0.01 0.03 0.17 0.00 -0.30 0.20 -0.27 9 1 0.06 -0.15 0.01 0.03 0.17 0.00 0.30 -0.20 -0.27 10 6 0.09 -0.20 0.00 -0.11 -0.15 0.00 0.00 0.00 -0.08 11 1 0.17 -0.27 0.00 0.03 -0.29 0.00 0.00 0.00 -0.22 12 1 -0.02 -0.24 0.00 -0.30 -0.22 0.00 0.00 0.00 -0.26 13 1 -0.27 0.02 0.00 0.40 -0.01 0.00 0.00 0.00 -0.24 14 1 -0.05 0.26 0.00 0.09 -0.37 -0.01 0.19 0.26 -0.16 15 1 -0.05 0.26 0.00 0.09 -0.37 0.01 -0.19 -0.26 -0.16 7 8 9 A' A" A' Frequencies -- 492.7550 689.0702 790.8484 Red. masses -- 2.3725 1.0342 2.7037 Frc consts -- 0.3394 0.2893 0.9963 IR Inten -- 0.2989 0.0296 0.8969 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 0.00 0.00 0.00 -0.01 0.10 0.14 0.00 2 6 0.05 0.15 0.00 0.00 0.00 -0.02 -0.09 0.06 0.00 3 6 -0.16 0.04 0.00 0.00 0.00 0.04 0.19 -0.15 0.00 4 6 -0.06 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 5 1 0.20 0.02 0.00 0.00 0.00 -0.03 -0.47 -0.37 0.00 6 1 -0.06 -0.31 0.01 -0.10 -0.08 -0.07 -0.02 0.21 -0.02 7 1 -0.06 -0.31 -0.01 0.10 0.08 -0.07 -0.02 0.21 0.02 8 1 -0.15 -0.03 0.01 -0.23 0.04 -0.14 0.17 -0.10 -0.02 9 1 -0.15 -0.03 -0.01 0.23 -0.04 -0.14 0.17 -0.10 0.02 10 6 0.01 -0.12 0.00 0.00 0.00 0.00 -0.19 0.04 0.00 11 1 0.31 -0.39 0.00 0.00 0.00 0.61 -0.20 0.04 0.00 12 1 -0.37 -0.26 0.00 0.00 0.00 -0.58 -0.25 0.03 0.00 13 1 0.21 0.17 0.00 0.00 0.00 0.15 0.34 0.27 0.00 14 1 0.14 0.09 0.00 -0.11 -0.15 0.07 0.11 0.00 -0.01 15 1 0.14 0.09 0.00 0.11 0.15 0.07 0.11 0.00 0.01 10 11 12 A" A" A' Frequencies -- 813.1733 900.9245 962.7903 Red. masses -- 1.1479 1.3255 1.9258 Frc consts -- 0.4472 0.6339 1.0518 IR Inten -- 0.1775 43.7330 0.1284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.14 -0.10 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 -0.04 0.04 0.13 0.00 3 6 0.00 0.00 0.09 0.00 0.00 0.00 0.08 0.03 0.00 4 6 0.00 0.00 0.04 0.00 0.00 0.00 -0.03 -0.10 0.00 5 1 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.26 -0.22 0.00 6 1 -0.28 -0.28 -0.16 -0.02 -0.02 -0.01 -0.06 0.05 -0.02 7 1 0.28 0.28 -0.16 0.02 0.02 -0.01 -0.06 0.05 0.02 8 1 -0.36 -0.15 -0.18 -0.01 -0.02 -0.01 0.08 0.09 0.00 9 1 0.36 0.15 -0.18 0.01 0.02 -0.01 0.08 0.09 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.16 0.09 0.11 0.00 11 1 0.00 0.00 -0.26 0.00 0.00 -0.72 0.55 -0.31 0.00 12 1 0.00 0.00 0.39 0.00 0.00 -0.67 -0.44 -0.10 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.04 0.00 14 1 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.14 -0.24 -0.01 15 1 0.00 0.01 0.00 0.02 0.02 0.01 -0.14 -0.24 0.01 13 14 15 A' A' A" Frequencies -- 1011.6427 1035.9975 1054.4555 Red. masses -- 1.3359 1.6551 1.2924 Frc consts -- 0.8055 1.0466 0.8466 IR Inten -- 1.2131 0.8904 0.0699 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.07 0.00 0.03 0.00 0.00 0.00 0.00 0.13 2 6 -0.01 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 -0.06 3 6 -0.05 -0.03 0.00 0.00 0.16 0.00 0.00 0.00 -0.06 4 6 0.06 0.01 0.00 -0.04 -0.14 0.00 0.00 0.00 0.04 5 1 -0.15 -0.11 0.00 -0.37 -0.32 0.00 0.00 0.00 -0.09 6 1 0.04 0.18 -0.02 -0.10 0.09 -0.04 -0.13 -0.13 -0.06 7 1 0.04 0.18 0.02 -0.10 0.09 0.04 0.13 0.13 -0.06 8 1 -0.03 0.10 0.00 0.06 0.47 0.01 0.10 -0.25 0.03 9 1 -0.03 0.10 0.00 0.06 0.47 -0.01 -0.10 0.25 0.03 10 6 -0.04 0.06 0.00 0.03 -0.09 0.00 0.00 0.00 0.01 11 1 0.16 -0.14 0.00 -0.20 0.13 0.00 0.00 0.00 0.25 12 1 -0.35 -0.05 0.00 0.38 0.04 0.00 0.00 0.00 -0.24 13 1 -0.48 -0.36 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.25 14 1 0.06 0.39 0.06 0.02 0.06 0.01 0.38 0.34 -0.14 15 1 0.06 0.39 -0.06 0.02 0.06 -0.01 -0.38 -0.34 -0.14 16 17 18 A' A" A' Frequencies -- 1110.6288 1130.9479 1266.2350 Red. masses -- 2.0464 1.6772 1.9651 Frc consts -- 1.4873 1.2639 1.8564 IR Inten -- 0.1333 1.6345 5.9533 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 0.00 0.00 0.08 0.00 -0.09 0.00 2 6 0.00 0.01 0.00 0.00 0.00 -0.14 0.06 0.25 0.00 3 6 0.20 0.09 0.00 0.00 0.00 0.16 -0.01 0.03 0.00 4 6 -0.18 0.00 0.00 0.00 0.00 -0.10 0.05 -0.03 0.00 5 1 0.31 0.25 0.00 0.00 0.00 0.20 -0.12 -0.13 0.00 6 1 -0.12 -0.46 0.06 0.28 0.25 0.11 0.00 0.10 -0.04 7 1 -0.12 -0.46 -0.06 -0.28 -0.25 0.11 0.00 0.10 0.04 8 1 0.18 -0.01 -0.01 -0.29 0.31 -0.10 -0.05 -0.45 0.01 9 1 0.18 -0.01 0.01 0.29 -0.31 -0.10 -0.05 -0.45 -0.01 10 6 -0.08 0.02 0.00 0.00 0.00 0.01 -0.04 -0.09 0.00 11 1 -0.09 0.03 0.00 0.00 0.00 -0.01 -0.34 0.19 0.00 12 1 -0.11 0.01 0.00 0.00 0.00 0.07 0.30 0.05 0.00 13 1 -0.27 -0.23 0.00 0.00 0.00 -0.18 -0.32 -0.25 0.00 14 1 0.02 0.19 0.04 0.23 0.16 -0.09 -0.10 -0.01 0.07 15 1 0.02 0.19 -0.04 -0.23 -0.16 -0.09 -0.10 -0.01 -0.07 19 20 21 A" A' A' Frequencies -- 1305.8059 1398.1765 1425.1022 Red. masses -- 1.1517 1.8764 1.2948 Frc consts -- 1.1570 2.1613 1.5493 IR Inten -- 0.8359 0.6572 0.0974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.02 0.00 0.05 0.07 0.00 2 6 0.00 0.00 -0.05 -0.02 -0.15 0.00 0.04 -0.05 0.00 3 6 0.00 0.00 -0.04 0.01 0.22 0.00 -0.01 0.05 0.00 4 6 0.00 0.00 0.09 0.05 -0.03 0.00 -0.06 -0.09 0.00 5 1 0.00 0.00 -0.14 -0.21 -0.18 0.00 0.39 0.18 0.00 6 1 -0.21 -0.15 -0.06 -0.14 0.00 -0.13 0.13 0.37 0.11 7 1 0.21 0.15 -0.06 -0.14 0.00 0.13 0.13 0.37 -0.11 8 1 0.15 0.62 0.02 -0.06 -0.58 0.03 0.05 -0.06 0.04 9 1 -0.15 -0.62 0.02 -0.06 -0.58 -0.03 0.05 -0.06 -0.04 10 6 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 11 1 0.00 0.00 -0.01 0.14 -0.09 0.00 -0.15 0.13 0.00 12 1 0.00 0.00 0.03 -0.13 -0.01 0.00 -0.27 -0.08 0.00 13 1 0.00 0.00 -0.06 0.12 0.08 0.00 -0.29 -0.11 0.00 14 1 0.04 0.00 -0.02 0.09 0.06 -0.06 -0.13 -0.30 0.10 15 1 -0.04 0.00 -0.02 0.09 0.06 0.06 -0.13 -0.30 -0.10 22 23 24 A' A' A' Frequencies -- 1430.9830 1464.7822 1495.3385 Red. masses -- 1.2641 1.2334 1.0748 Frc consts -- 1.5251 1.5592 1.4160 IR Inten -- 8.8367 0.3113 2.7065 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.00 0.06 0.02 0.00 0.01 -0.01 0.00 2 6 0.00 -0.03 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 3 6 -0.01 -0.01 0.00 0.03 0.01 0.00 -0.08 -0.01 0.00 4 6 0.05 0.07 0.00 -0.03 -0.02 0.00 0.00 0.01 0.00 5 1 -0.33 -0.15 0.00 0.08 0.04 0.00 0.02 0.02 0.00 6 1 -0.14 -0.32 -0.12 0.12 0.09 0.10 -0.04 0.00 -0.03 7 1 -0.14 -0.32 0.12 0.12 0.09 -0.10 -0.04 0.00 0.03 8 1 0.01 0.05 0.01 -0.09 -0.07 -0.08 0.52 -0.05 0.42 9 1 0.01 0.05 -0.01 -0.09 -0.07 0.08 0.52 -0.05 -0.42 10 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 -0.01 0.02 0.00 0.46 -0.39 0.00 0.06 -0.06 0.00 12 1 -0.06 -0.02 0.00 0.55 0.19 0.00 0.08 0.03 0.00 13 1 -0.37 -0.15 0.00 -0.04 -0.02 0.00 0.11 0.05 0.00 14 1 -0.22 -0.36 0.17 -0.21 0.01 0.19 -0.12 0.07 0.09 15 1 -0.22 -0.36 -0.17 -0.21 0.01 -0.19 -0.12 0.07 -0.09 25 26 27 A" A' A" Frequencies -- 1507.4013 1519.9045 1525.8715 Red. masses -- 1.0443 1.0572 1.0389 Frc consts -- 1.3981 1.4389 1.4252 IR Inten -- 9.0472 18.0272 8.6289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.02 -0.04 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.05 5 1 0.00 0.00 -0.02 0.08 0.03 0.00 0.00 0.00 0.71 6 1 -0.01 0.01 0.00 -0.14 0.04 -0.11 0.09 -0.48 0.05 7 1 0.01 -0.01 0.00 -0.14 0.04 0.11 -0.09 0.48 0.05 8 1 0.00 0.04 0.00 -0.12 0.02 -0.10 0.03 0.03 0.00 9 1 0.00 -0.04 0.00 -0.12 0.02 0.10 -0.03 -0.03 0.00 10 6 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.15 0.16 0.00 0.00 0.00 -0.02 12 1 0.00 0.00 0.01 -0.21 -0.09 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.71 0.36 0.15 0.00 0.00 0.00 0.02 14 1 -0.07 0.49 0.05 -0.41 0.21 0.32 0.00 0.01 0.00 15 1 0.07 -0.49 0.05 -0.41 0.21 -0.32 0.00 -0.01 0.00 28 29 30 A' A' A' Frequencies -- 1537.2346 1700.8301 3042.0256 Red. masses -- 1.0553 4.3682 1.0594 Frc consts -- 1.4693 7.4452 5.7763 IR Inten -- 1.7076 12.3188 19.5093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.00 2 6 -0.02 0.01 0.00 0.41 -0.08 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 0.00 -0.04 0.02 0.00 0.07 -0.01 0.00 4 6 0.04 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.34 0.16 0.00 -0.05 -0.03 0.00 0.02 -0.03 0.00 6 1 -0.47 0.16 -0.36 0.00 0.00 0.00 0.02 0.00 -0.02 7 1 -0.47 0.16 0.36 0.00 0.00 0.00 0.02 0.00 0.02 8 1 0.00 0.06 -0.02 -0.11 0.15 -0.07 -0.40 0.05 0.56 9 1 0.00 0.06 0.02 -0.11 0.15 0.07 -0.40 0.05 -0.56 10 6 -0.01 0.00 0.00 -0.35 0.06 0.00 0.00 0.00 0.00 11 1 0.10 -0.10 0.00 0.19 -0.47 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.32 0.36 0.00 0.00 0.01 0.00 13 1 -0.11 -0.05 0.00 0.18 0.09 0.00 -0.04 0.07 0.00 14 1 0.09 -0.05 -0.07 -0.17 -0.05 0.09 0.06 -0.01 0.09 15 1 0.09 -0.05 0.07 -0.17 -0.05 -0.09 0.06 -0.01 -0.09 31 32 33 A' A' A" Frequencies -- 3052.8541 3069.1010 3076.3469 Red. masses -- 1.0366 1.0350 1.1003 Frc consts -- 5.6918 5.7438 6.1353 IR Inten -- 30.6505 19.8873 10.4908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 4 6 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 -0.01 5 1 -0.01 0.01 0.00 0.28 -0.48 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.34 0.03 0.48 -0.06 0.01 0.08 7 1 0.00 0.00 0.00 -0.34 0.03 -0.48 0.06 -0.01 0.08 8 1 0.07 -0.01 -0.10 0.00 0.00 0.01 0.43 -0.06 -0.55 9 1 0.07 -0.01 0.10 0.00 0.00 -0.01 -0.43 0.06 -0.55 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.22 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.35 -0.04 0.50 0.00 0.00 0.00 0.01 0.00 0.02 15 1 0.35 -0.04 -0.50 0.00 0.00 0.00 -0.01 0.00 0.02 34 35 36 A" A' A" Frequencies -- 3119.8818 3152.9548 3153.5151 Red. masses -- 1.0998 1.1020 1.1026 Frc consts -- 6.3075 6.4546 6.4605 IR Inten -- 14.4523 14.8949 21.2040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.07 -0.06 0.00 0.00 0.00 0.09 5 1 0.00 0.00 0.00 -0.40 0.71 0.00 0.00 0.00 0.02 6 1 0.00 0.00 0.00 -0.21 0.00 0.32 0.42 -0.03 -0.56 7 1 0.00 0.00 0.00 -0.21 0.00 -0.32 -0.42 0.03 -0.56 8 1 0.02 0.00 -0.02 -0.02 0.00 0.03 0.06 -0.01 -0.07 9 1 -0.02 0.00 -0.02 -0.02 0.00 -0.03 -0.06 0.01 -0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.02 0.07 -0.13 0.00 0.00 0.00 0.00 14 1 -0.42 0.05 -0.56 0.03 0.00 0.04 0.00 0.00 0.00 15 1 0.42 -0.05 -0.56 0.03 0.00 -0.04 0.00 0.00 0.00 37 38 39 A' A' A' Frequencies -- 3154.8121 3170.6325 3264.8894 Red. masses -- 1.1017 1.0600 1.1159 Frc consts -- 6.4603 6.2785 7.0080 IR Inten -- 23.1295 7.4661 9.2589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.07 -0.12 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 6 1 0.04 0.00 -0.06 0.02 0.00 -0.02 0.01 0.00 -0.01 7 1 0.04 0.00 0.06 0.02 0.00 0.02 0.01 0.00 0.01 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.06 0.02 0.00 -0.03 -0.10 0.00 11 1 -0.03 -0.03 0.00 0.41 0.47 0.00 0.52 0.58 0.00 12 1 -0.02 0.07 0.00 0.26 -0.73 0.00 -0.22 0.58 0.00 13 1 0.40 -0.77 0.00 0.03 -0.06 0.00 0.00 0.01 0.00 14 1 0.18 -0.01 0.26 0.01 0.00 0.02 0.00 0.00 0.00 15 1 0.18 -0.01 -0.26 0.01 0.00 -0.02 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 209.59476 507.63417 683.90798 X 0.19596 0.98061 0.00000 Y 0.98061 -0.19596 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41324 0.17062 0.12665 Rotational constants (GHZ): 8.61062 3.55520 2.63887 Zero-point vibrational energy 361737.1 (Joules/Mol) 86.45724 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 134.04 258.31 391.74 401.05 573.66 (Kelvin) 614.91 708.96 991.42 1137.85 1169.97 1296.23 1385.24 1455.53 1490.57 1517.12 1597.95 1627.18 1821.83 1878.76 2011.66 2050.40 2058.86 2107.49 2151.46 2168.81 2186.80 2195.39 2211.73 2447.11 4376.79 4392.37 4415.75 4426.17 4488.81 4536.39 4537.20 4539.07 4561.83 4697.44 Zero-point correction= 0.137778 (Hartree/Particle) Thermal correction to Energy= 0.144267 Thermal correction to Enthalpy= 0.145211 Thermal correction to Gibbs Free Energy= 0.108375 Sum of electronic and zero-point Energies= -195.842381 Sum of electronic and thermal Energies= -195.835893 Sum of electronic and thermal Enthalpies= -195.834948 Sum of electronic and thermal Free Energies= -195.871785 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.529 23.070 77.528 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.658 Rotational 0.889 2.981 25.790 Vibrational 88.751 17.108 13.080 Vibration 1 0.602 1.954 3.593 Vibration 2 0.629 1.867 2.333 Vibration 3 0.675 1.724 1.582 Vibration 4 0.679 1.713 1.541 Vibration 5 0.765 1.473 0.967 Vibration 6 0.789 1.411 0.867 Vibration 7 0.848 1.266 0.676 Q Log10(Q) Ln(Q) Total Bot 0.141614D-49 -49.848894 -114.781320 Total V=0 0.334681D+14 13.524631 31.141613 Vib (Bot) 0.636012D-62 -62.196535 -143.212814 Vib (Bot) 1 0.220567D+01 0.343541 0.791032 Vib (Bot) 2 0.111893D+01 0.048802 0.112371 Vib (Bot) 3 0.708980D+00 -0.149366 -0.343928 Vib (Bot) 4 0.690207D+00 -0.161021 -0.370764 Vib (Bot) 5 0.447450D+00 -0.349255 -0.804189 Vib (Bot) 6 0.408515D+00 -0.388792 -0.895227 Vib (Bot) 7 0.335678D+00 -0.474077 -1.091603 Vib (V=0) 0.150311D+02 1.176990 2.710119 Vib (V=0) 1 0.276163D+01 0.441166 1.015822 Vib (V=0) 2 0.172556D+01 0.236930 0.545552 Vib (V=0) 3 0.136756D+01 0.135945 0.313025 Vib (V=0) 4 0.135228D+01 0.131067 0.301794 Vib (V=0) 5 0.117098D+01 0.068549 0.157840 Vib (V=0) 6 0.114567D+01 0.059058 0.135986 Vib (V=0) 7 0.110223D+01 0.042272 0.097334 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230584D+08 7.362830 16.953543 Rotational 0.965630D+05 4.984811 11.477951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020807 0.000000000 -0.000028736 2 6 -0.000046270 0.000000000 -0.000114813 3 6 0.000020516 0.000000000 0.000256602 4 6 -0.000025905 0.000000000 -0.000113184 5 1 0.000012115 0.000000000 -0.000022993 6 1 -0.000011246 -0.000004902 0.000037665 7 1 -0.000011246 0.000004902 0.000037665 8 1 -0.000003762 -0.000054714 -0.000037827 9 1 -0.000003762 0.000054714 -0.000037827 10 6 0.000120683 0.000000000 -0.000016182 11 1 -0.000009087 0.000000000 0.000026782 12 1 -0.000034466 0.000000000 0.000002502 13 1 -0.000017476 0.000000000 0.000020722 14 1 -0.000005451 -0.000003741 -0.000005188 15 1 -0.000005451 0.000003741 -0.000005188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256602 RMS 0.000053065 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130313 RMS 0.000032562 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 --- 0.00162 0.00263 0.00431 0.01558 0.02964 Eigenvalues --- 0.03589 0.03905 0.04362 0.04674 0.04753 Eigenvalues --- 0.05798 0.06001 0.08217 0.10794 0.11327 Eigenvalues --- 0.12360 0.12498 0.12514 0.14202 0.14555 Eigenvalues --- 0.14736 0.16384 0.18718 0.21372 0.24379 Eigenvalues --- 0.30455 0.32578 0.32989 0.33412 0.33903 Eigenvalues --- 0.34394 0.34523 0.34596 0.35024 0.35145 Eigenvalues --- 0.35273 0.36468 0.38121 0.59473 Angle between quadratic step and forces= 25.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037748 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.61D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84282 0.00002 0.00000 -0.00002 -0.00002 2.84280 R2 2.06214 0.00001 0.00000 0.00002 0.00002 2.06216 R3 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 R4 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 R5 2.84789 0.00004 0.00000 0.00025 0.00025 2.84814 R6 2.53054 -0.00006 0.00000 -0.00009 -0.00009 2.53045 R7 2.87899 -0.00006 0.00000 -0.00034 -0.00034 2.87865 R8 2.07364 0.00005 0.00000 0.00016 0.00016 2.07381 R9 2.07364 0.00005 0.00000 0.00016 0.00016 2.07381 R10 2.06309 0.00000 0.00000 0.00003 0.00003 2.06312 R11 2.06369 0.00001 0.00000 0.00005 0.00005 2.06373 R12 2.06369 0.00001 0.00000 0.00005 0.00005 2.06373 R13 2.04695 0.00003 0.00000 0.00007 0.00007 2.04702 R14 2.05000 0.00003 0.00000 0.00009 0.00009 2.05009 A1 1.94908 -0.00005 0.00000 -0.00043 -0.00043 1.94865 A2 1.93040 0.00002 0.00000 0.00015 0.00015 1.93055 A3 1.93040 0.00002 0.00000 0.00015 0.00015 1.93055 A4 1.89256 0.00001 0.00000 0.00003 0.00003 1.89260 A5 1.89256 0.00001 0.00000 0.00003 0.00003 1.89260 A6 1.86630 0.00000 0.00000 0.00008 0.00008 1.86637 A7 2.00550 0.00011 0.00000 0.00056 0.00056 2.00606 A8 2.12133 0.00002 0.00000 0.00008 0.00008 2.12141 A9 2.15635 -0.00013 0.00000 -0.00064 -0.00064 2.15571 A10 2.02540 0.00003 0.00000 0.00027 0.00027 2.02566 A11 1.88339 -0.00004 0.00000 -0.00038 -0.00038 1.88301 A12 1.88339 -0.00004 0.00000 -0.00038 -0.00038 1.88301 A13 1.91312 0.00001 0.00000 0.00016 0.00016 1.91328 A14 1.91312 0.00001 0.00000 0.00016 0.00016 1.91328 A15 1.83576 0.00001 0.00000 0.00015 0.00015 1.83591 A16 1.92858 -0.00005 0.00000 -0.00041 -0.00041 1.92817 A17 1.94003 0.00005 0.00000 0.00041 0.00041 1.94045 A18 1.94003 0.00005 0.00000 0.00041 0.00041 1.94045 A19 1.88330 0.00000 0.00000 -0.00008 -0.00008 1.88322 A20 1.88330 0.00000 0.00000 -0.00008 -0.00008 1.88322 A21 1.88647 -0.00004 0.00000 -0.00026 -0.00026 1.88621 A22 2.13179 -0.00001 0.00000 -0.00003 -0.00003 2.13176 A23 2.10642 0.00002 0.00000 0.00027 0.00027 2.10669 A24 2.04498 -0.00002 0.00000 -0.00024 -0.00024 2.04474 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03215 -0.00001 0.00000 -0.00014 -0.00014 -1.03230 D4 2.10944 -0.00001 0.00000 -0.00014 -0.00014 2.10930 D5 1.03215 0.00001 0.00000 0.00014 0.00014 1.03230 D6 -2.10944 0.00001 0.00000 0.00014 0.00014 -2.10930 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.98771 0.00001 0.00000 0.00010 0.00010 -0.98761 D9 0.98771 -0.00001 0.00000 -0.00010 -0.00010 0.98761 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.15388 0.00001 0.00000 0.00010 0.00010 2.15398 D12 -2.15388 -0.00001 0.00000 -0.00010 -0.00010 -2.15398 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05108 -0.00001 0.00000 -0.00011 -0.00011 -1.05119 D19 1.05108 0.00001 0.00000 0.00011 0.00011 1.05119 D20 1.00328 0.00001 0.00000 0.00018 0.00018 1.00346 D21 3.09380 0.00001 0.00000 0.00007 0.00007 3.09386 D22 -1.08723 0.00002 0.00000 0.00029 0.00029 -1.08694 D23 -1.00328 -0.00001 0.00000 -0.00018 -0.00018 -1.00346 D24 1.08723 -0.00002 0.00000 -0.00029 -0.00029 1.08694 D25 -3.09380 -0.00001 0.00000 -0.00007 -0.00007 -3.09386 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001178 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-1.933932D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.507 -DE/DX = 0.0 ! ! R6 R(2,10) 1.3391 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5235 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.0973 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0973 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.0917 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0921 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0921 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0832 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.674 -DE/DX = 0.0 ! ! A2 A(2,1,14) 110.6039 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.6039 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.4359 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.4359 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.931 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9068 -DE/DX = 0.0001 ! ! A8 A(1,2,10) 121.5434 -DE/DX = 0.0 ! ! A9 A(3,2,10) 123.5498 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 116.0467 -DE/DX = 0.0 ! ! A11 A(2,3,8) 107.9101 -DE/DX = 0.0 ! ! A12 A(2,3,9) 107.9101 -DE/DX = 0.0 ! ! A13 A(4,3,8) 109.6136 -DE/DX = 0.0 ! ! A14 A(4,3,9) 109.6136 -DE/DX = 0.0 ! ! A15 A(8,3,9) 105.1811 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.4995 -DE/DX = -0.0001 ! ! A17 A(3,4,6) 111.1558 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.1558 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.9052 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.9052 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0869 -DE/DX = 0.0 ! ! A22 A(2,10,11) 122.1426 -DE/DX = 0.0 ! ! A23 A(2,10,12) 120.6888 -DE/DX = 0.0 ! ! A24 A(11,10,12) 117.1686 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,10) 0.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -59.1381 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 120.8619 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 59.1381 -DE/DX = 0.0 ! ! D6 D(15,1,2,10) -120.8619 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -56.5916 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 56.5916 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(10,2,3,8) 123.4084 -DE/DX = 0.0 ! ! D12 D(10,2,3,9) -123.4084 -DE/DX = 0.0 ! ! D13 D(1,2,10,11) 180.0 -DE/DX = 0.0 ! ! D14 D(1,2,10,12) 0.0 -DE/DX = 0.0 ! ! D15 D(3,2,10,11) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,10,12) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) -60.2225 -DE/DX = 0.0 ! ! D19 D(2,3,4,7) 60.2225 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) 57.4839 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) 177.2614 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) -62.2935 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -57.4839 -DE/DX = 0.0 ! ! D24 D(9,3,4,6) 62.2935 -DE/DX = 0.0 ! ! 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 1 hours 9 minutes 2.1 seconds. File lengths (MBytes): RWF= 5847 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 22 14:02:59 2016.