Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359152/Gau-11558.inp" -scrdir="/scratch/webmo-13362/359152/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11559. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 6-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------- trans-2-butene (C4H8) --------------------- 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 2 A6 1 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.50527 B2 1.34187 B3 1.50527 B4 1.1138 B5 1.11378 B6 1.1138 B7 1.10321 B8 1.10321 B9 1.11378 B10 1.1138 B11 1.1138 A1 123.90309 A2 123.90309 A3 110.04547 A4 112.44299 A5 110.04547 A6 119.42762 A7 116.6693 A8 112.44299 A9 110.04547 A10 110.04547 D1 180. D2 -120.33761 D3 0. D4 120.33761 D5 0. D6 -180. D7 0. D8 120.33761 D9 -120.33761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 estimate D2E/DX2 ! ! R2 R(1,10) 1.1138 estimate D2E/DX2 ! ! R3 R(1,11) 1.1138 estimate D2E/DX2 ! ! R4 R(1,12) 1.1138 estimate D2E/DX2 ! ! R5 R(2,3) 1.3419 estimate D2E/DX2 ! ! R6 R(2,9) 1.1032 estimate D2E/DX2 ! ! R7 R(3,4) 1.5053 estimate D2E/DX2 ! ! R8 R(3,8) 1.1032 estimate D2E/DX2 ! ! R9 R(4,5) 1.1138 estimate D2E/DX2 ! ! R10 R(4,6) 1.1138 estimate D2E/DX2 ! ! R11 R(4,7) 1.1138 estimate D2E/DX2 ! ! A1 A(2,1,10) 112.443 estimate D2E/DX2 ! ! A2 A(2,1,11) 110.0455 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.0455 estimate D2E/DX2 ! ! A4 A(10,1,11) 107.9208 estimate D2E/DX2 ! ! A5 A(10,1,12) 107.9208 estimate D2E/DX2 ! ! A6 A(11,1,12) 108.3445 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.9031 estimate D2E/DX2 ! ! A8 A(1,2,9) 116.6693 estimate D2E/DX2 ! ! A9 A(3,2,9) 119.4276 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.9031 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.4276 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.6693 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.0455 estimate D2E/DX2 ! ! A14 A(3,4,6) 112.443 estimate D2E/DX2 ! ! A15 A(3,4,7) 110.0455 estimate D2E/DX2 ! ! A16 A(5,4,6) 107.9208 estimate D2E/DX2 ! ! A17 A(5,4,7) 108.3445 estimate D2E/DX2 ! ! A18 A(6,4,7) 107.9208 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 120.3376 estimate D2E/DX2 ! ! D4 D(11,1,2,9) -59.6624 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -120.3376 estimate D2E/DX2 ! ! D6 D(12,1,2,9) 59.6624 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(9,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -120.3376 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,7) 120.3376 estimate D2E/DX2 ! ! D14 D(8,3,4,5) 59.6624 estimate D2E/DX2 ! ! D15 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,7) -59.6624 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 55 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 1.505272 3 6 0 1.113726 0.000000 2.253752 4 6 0 1.113726 0.000000 3.759024 5 1 0 1.642221 0.903050 4.140797 6 1 0 0.084306 0.000000 4.184224 7 1 0 1.642221 -0.903050 4.140797 8 1 0 2.099563 0.000000 1.758589 9 1 0 -0.985837 0.000000 2.000435 10 1 0 1.029420 0.000000 -0.425200 11 1 0 -0.528495 -0.903050 -0.381774 12 1 0 -0.528495 0.903050 -0.381774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505272 0.000000 3 C 2.513918 1.341867 0.000000 4 C 3.920541 2.513918 1.505272 0.000000 5 H 4.545172 3.233943 2.157718 1.113803 0.000000 6 H 4.185073 2.680278 2.187791 1.113778 1.801246 7 H 4.545172 3.233943 2.157718 1.113803 1.806100 8 H 2.738759 2.114790 1.103205 2.230160 2.588354 9 H 2.230160 1.103205 2.114790 2.738759 3.507612 10 H 1.113778 2.187791 2.680278 4.185073 4.694609 11 H 1.113803 2.157718 3.233943 4.545172 5.331759 12 H 1.113803 2.157718 3.233943 4.545172 5.016538 6 7 8 9 10 6 H 0.000000 7 H 1.801246 0.000000 8 H 3.153564 2.588354 0.000000 9 H 2.431901 3.507612 3.094865 0.000000 10 H 4.705320 4.694609 2.431901 3.153564 0.000000 11 H 4.694609 5.016538 3.507612 2.588354 1.801246 12 H 4.694609 5.331759 3.507612 2.588354 1.801246 11 12 11 H 0.000000 12 H 1.806100 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556863 1.879512 0.000000 2 6 0 -0.556863 0.374240 0.000000 3 6 0 0.556863 -0.374240 0.000000 4 6 0 0.556863 -1.879512 0.000000 5 1 0 1.085358 -2.261285 0.903050 6 1 0 -0.472557 -2.304712 0.000000 7 1 0 1.085358 -2.261285 -0.903050 8 1 0 1.542700 0.120923 0.000000 9 1 0 -1.542700 -0.120923 0.000000 10 1 0 0.472557 2.304712 0.000000 11 1 0 -1.085358 2.261285 -0.903050 12 1 0 -1.085358 2.261285 0.903050 --------------------------------------------------------------------- Rotational constants (GHZ): 33.3740759 3.7213448 3.5005021 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.0457373772 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.73D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5457600. 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) = -156.105588573 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0029 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2120691841D-01 E2= -0.6051609007D-01 alpha-beta T2 = 0.1397655073D+00 E2= -0.3972940214D+00 beta-beta T2 = 0.2120691841D-01 E2= -0.6051609007D-01 ANorm= 0.1087280711D+01 E2 = -0.5183262015D+00 EUMP2 = -0.15662391477479D+03 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5421869. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.99D-03 Max=5.65D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.65D-03 Max=1.86D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.36D-04 Max=2.87D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.09D-05 Max=3.64D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.66D-06 Max=5.66D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.68D-06 Max=1.69D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.25D-07 Max=2.82D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.97D-08 Max=3.18D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.24D-09 Max=4.23D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.27D-10 Max=8.52D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-10 Max=8.90D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.30D-11 Max=9.22D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22703 -11.22555 -11.22484 -11.22472 -1.06962 Alpha occ. eigenvalues -- -0.97525 -0.86764 -0.73693 -0.59920 -0.59614 Alpha occ. eigenvalues -- -0.56627 -0.54944 -0.51590 -0.49871 -0.47842 Alpha occ. eigenvalues -- -0.33634 Alpha virt. eigenvalues -- 0.19373 0.25727 0.25993 0.26768 0.31678 Alpha virt. eigenvalues -- 0.32126 0.33276 0.33367 0.33401 0.42637 Alpha virt. eigenvalues -- 0.46574 0.60288 0.70026 0.72592 0.76119 Alpha virt. eigenvalues -- 0.77235 0.81827 0.85195 0.92657 0.92980 Alpha virt. eigenvalues -- 0.94464 0.97585 1.02355 1.04292 1.13087 Alpha virt. eigenvalues -- 1.13402 1.14135 1.15835 1.17174 1.20067 Alpha virt. eigenvalues -- 1.20909 1.21904 1.39118 1.44846 1.52115 Alpha virt. eigenvalues -- 1.64644 1.65714 1.73843 1.93981 2.05353 Alpha virt. eigenvalues -- 2.11320 2.16829 2.23787 2.24421 2.35685 Alpha virt. eigenvalues -- 2.42163 2.52346 2.59138 2.61969 2.62490 Alpha virt. eigenvalues -- 2.68094 2.74073 2.79500 2.99693 3.19346 Alpha virt. eigenvalues -- 3.28552 4.53269 4.61010 4.73710 4.86287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088455 0.335698 -0.047461 0.003390 -0.000100 0.000137 2 C 0.335698 4.958241 0.689621 -0.047461 -0.000731 0.000780 3 C -0.047461 0.689621 4.958241 0.335698 -0.041687 -0.043004 4 C 0.003390 -0.047461 0.335698 5.088455 0.386659 0.393628 5 H -0.000100 -0.000731 -0.041687 0.386659 0.549400 -0.025284 6 H 0.000137 0.000780 -0.043004 0.393628 -0.025284 0.526660 7 H -0.000100 -0.000731 -0.041687 0.386659 -0.031401 -0.025284 8 H -0.003926 -0.038992 0.390204 -0.038315 -0.000499 0.002675 9 H -0.038315 0.390204 -0.038992 -0.003926 0.000102 0.003048 10 H 0.393628 -0.043004 0.000780 0.000137 -0.000002 0.000007 11 H 0.386659 -0.041687 -0.000731 -0.000100 -0.000003 -0.000002 12 H 0.386659 -0.041687 -0.000731 -0.000100 0.000016 -0.000002 7 8 9 10 11 12 1 C -0.000100 -0.003926 -0.038315 0.393628 0.386659 0.386659 2 C -0.000731 -0.038992 0.390204 -0.043004 -0.041687 -0.041687 3 C -0.041687 0.390204 -0.038992 0.000780 -0.000731 -0.000731 4 C 0.386659 -0.038315 -0.003926 0.000137 -0.000100 -0.000100 5 H -0.031401 -0.000499 0.000102 -0.000002 -0.000003 0.000016 6 H -0.025284 0.002675 0.003048 0.000007 -0.000002 -0.000002 7 H 0.549400 -0.000499 0.000102 -0.000002 0.000016 -0.000003 8 H -0.000499 0.511489 0.003338 0.003048 0.000102 0.000102 9 H 0.000102 0.003338 0.511489 0.002675 -0.000499 -0.000499 10 H -0.000002 0.003048 0.002675 0.526660 -0.025284 -0.025284 11 H 0.000016 0.000102 -0.000499 -0.025284 0.549400 -0.031401 12 H -0.000003 0.000102 -0.000499 -0.025284 -0.031401 0.549400 Mulliken charges: 1 1 C -0.504725 2 C -0.160250 3 C -0.160250 4 C -0.504725 5 H 0.163531 6 H 0.166642 7 H 0.163531 8 H 0.171273 9 H 0.171273 10 H 0.166642 11 H 0.163531 12 H 0.163531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011023 2 C 0.011023 3 C 0.011023 4 C -0.011023 Electronic spatial extent (au): = 401.7164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4099 YY= -26.4582 ZZ= -28.3046 XY= 0.0161 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3143 YY= 0.2661 ZZ= -1.5804 XY= 0.0161 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.2386 YYYY= -414.8627 ZZZZ= -44.0934 XXXY= 58.9197 XXXZ= 0.0000 YYYX= 59.5426 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -84.3028 XXZZ= -25.0029 YYZZ= -72.5991 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.6607 N-N= 1.150457373772D+02 E-N=-5.925708500204D+02 KE= 1.556521539585D+02 Symmetry AG KE= 7.661481424278D+01 Symmetry BG KE= 1.863980030184D+00 Symmetry AU KE= 3.918176781229D+00 Symmetry BU KE= 7.325518290426D+01 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002664188 0.000000000 -0.007048677 2 6 0.000869104 0.000000000 -0.002108561 3 6 -0.000869104 0.000000000 0.002108561 4 6 0.002664188 0.000000000 0.007048677 5 1 -0.004678909 -0.011047784 -0.001587909 6 1 0.011349035 0.000000000 -0.007081299 7 1 -0.004678909 0.011047784 -0.001587909 8 1 -0.007860030 0.000000000 0.003649054 9 1 0.007860030 0.000000000 -0.003649054 10 1 -0.011349035 0.000000000 0.007081299 11 1 0.004678909 0.011047784 0.001587909 12 1 0.004678909 -0.011047784 0.001587909 ------------------------------------------------------------------- Cartesian Forces: Max 0.011349035 RMS 0.005816445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013192843 RMS 0.005230453 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00696 0.00696 0.01588 0.01588 0.02858 Eigenvalues --- 0.07088 0.07088 0.07360 0.07360 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.31830 Eigenvalues --- 0.31830 0.32201 0.32201 0.32201 0.32201 Eigenvalues --- 0.32203 0.32203 0.33330 0.33330 0.56789 RFO step: Lambda=-4.17480606D-03 EMin= 6.96210467D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02183422 RMS(Int)= 0.00026035 Iteration 2 RMS(Cart)= 0.00034618 RMS(Int)= 0.00010076 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00010076 ClnCor: largest displacement from symmetrization is 4.00D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84455 -0.00321 0.00000 -0.00995 -0.00995 2.83460 R2 2.10474 -0.01319 0.00000 -0.04044 -0.04044 2.06429 R3 2.10478 -0.01172 0.00000 -0.03594 -0.03594 2.06885 R4 2.10478 -0.01172 0.00000 -0.03594 -0.03594 2.06885 R5 2.53576 -0.00196 0.00000 -0.00342 -0.00342 2.53234 R6 2.08476 -0.00866 0.00000 -0.02567 -0.02567 2.05909 R7 2.84455 -0.00321 0.00000 -0.00995 -0.00995 2.83460 R8 2.08476 -0.00866 0.00000 -0.02567 -0.02567 2.05909 R9 2.10478 -0.01172 0.00000 -0.03594 -0.03594 2.06885 R10 2.10474 -0.01319 0.00000 -0.04044 -0.04044 2.06429 R11 2.10478 -0.01172 0.00000 -0.03594 -0.03594 2.06885 A1 1.96250 -0.00441 0.00000 -0.02710 -0.02695 1.93555 A2 1.92066 0.00372 0.00000 0.02277 0.02272 1.94337 A3 1.92066 0.00372 0.00000 0.02277 0.02272 1.94337 A4 1.88357 0.00024 0.00000 0.00121 0.00135 1.88492 A5 1.88357 0.00024 0.00000 0.00121 0.00135 1.88492 A6 1.89097 -0.00367 0.00000 -0.02186 -0.02211 1.86886 A7 2.16252 0.00352 0.00000 0.01572 0.01572 2.17823 A8 2.03626 -0.00148 0.00000 -0.00616 -0.00616 2.03010 A9 2.08441 -0.00204 0.00000 -0.00955 -0.00955 2.07485 A10 2.16252 0.00352 0.00000 0.01572 0.01572 2.17823 A11 2.08441 -0.00204 0.00000 -0.00955 -0.00955 2.07485 A12 2.03626 -0.00148 0.00000 -0.00616 -0.00616 2.03010 A13 1.92066 0.00372 0.00000 0.02277 0.02272 1.94337 A14 1.96250 -0.00441 0.00000 -0.02710 -0.02695 1.93555 A15 1.92066 0.00372 0.00000 0.02277 0.02272 1.94337 A16 1.88357 0.00024 0.00000 0.00121 0.00135 1.88492 A17 1.89097 -0.00367 0.00000 -0.02186 -0.02211 1.86886 A18 1.88357 0.00024 0.00000 0.00121 0.00135 1.88492 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.10029 -0.00006 0.00000 -0.00072 -0.00087 2.09942 D4 -1.04131 -0.00006 0.00000 -0.00072 -0.00087 -1.04218 D5 -2.10029 0.00006 0.00000 0.00072 0.00087 -2.09942 D6 1.04131 0.00006 0.00000 0.00072 0.00087 1.04218 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -2.10029 0.00006 0.00000 0.00072 0.00087 -2.09942 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10029 -0.00006 0.00000 -0.00072 -0.00087 2.09942 D14 1.04131 0.00006 0.00000 0.00072 0.00087 1.04218 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04131 -0.00006 0.00000 -0.00072 -0.00087 -1.04218 Item Value Threshold Converged? Maximum Force 0.013193 0.000450 NO RMS Force 0.005230 0.000300 NO Maximum Displacement 0.054624 0.001800 NO RMS Displacement 0.021725 0.001200 NO Predicted change in Energy=-2.119296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008372 0.000000 0.001545 2 6 0 0.003648 0.000000 1.501504 3 6 0 1.110078 0.000000 2.257519 4 6 0 1.122098 0.000000 3.757478 5 1 0 1.639542 0.880494 4.151863 6 1 0 0.104744 0.000000 4.155318 7 1 0 1.639542 -0.880494 4.151863 8 1 0 2.082872 0.000000 1.766652 9 1 0 -0.969146 0.000000 1.992372 10 1 0 1.008982 0.000000 -0.396295 11 1 0 -0.525816 -0.880494 -0.392840 12 1 0 -0.525816 0.880494 -0.392840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500007 0.000000 3 C 2.518005 1.340055 0.000000 4 C 3.922371 2.518005 1.500007 0.000000 5 H 4.551487 3.236638 2.155027 1.094787 0.000000 6 H 4.155313 2.655739 2.147635 1.092376 1.769431 7 H 4.551487 3.236638 2.155027 1.094787 1.760989 8 H 2.736586 2.096062 1.089623 2.210538 2.580900 9 H 2.210538 1.089623 2.096062 2.736586 3.499132 10 H 1.092376 2.147635 2.655739 4.155313 4.675320 11 H 1.094787 2.155027 3.236638 4.551487 5.333309 12 H 1.094787 2.155027 3.236638 4.551487 5.034193 6 7 8 9 10 6 H 0.000000 7 H 1.769431 0.000000 8 H 3.101406 2.580900 0.000000 9 H 2.414866 3.499132 3.060354 0.000000 10 H 4.640563 4.675320 2.414866 3.101406 0.000000 11 H 4.675320 5.034193 3.499132 2.580900 1.769431 12 H 4.675320 5.333309 3.499132 2.580900 1.769431 11 12 11 H 0.000000 12 H 1.760989 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550168 1.882435 0.000000 2 6 0 -0.550168 0.382428 0.000000 3 6 0 0.550168 -0.382428 0.000000 4 6 0 0.550168 -1.882435 0.000000 5 1 0 1.064435 -2.280954 0.880494 6 1 0 -0.470341 -2.272110 0.000000 7 1 0 1.064435 -2.280954 -0.880494 8 1 0 1.526864 0.100628 0.000000 9 1 0 -1.526864 -0.100628 0.000000 10 1 0 0.470341 2.272110 0.000000 11 1 0 -1.064435 2.280954 -0.880494 12 1 0 -1.064435 2.280954 0.880494 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6358580 3.7199463 3.5047806 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.7028428258 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.65D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/359152/Gau-11559.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003296 Ang= 0.38 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5457600. 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) = -156.109478922 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0015 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2103981313D-01 E2= -0.6049267204D-01 alpha-beta T2 = 0.1376390029D+00 E2= -0.3954441488D+00 beta-beta T2 = 0.2103981313D-01 E2= -0.6049267204D-01 ANorm= 0.1086148530D+01 E2 = -0.5164294928D+00 EUMP2 = -0.15662590841518D+03 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5421869. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.93D-03 Max=5.70D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.60D-03 Max=1.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.31D-04 Max=2.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.17D-05 Max=3.85D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.73D-06 Max=7.36D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-06 Max=1.89D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.27D-07 Max=2.68D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.94D-08 Max=3.68D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.05D-09 Max=4.09D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.03D-10 Max=8.40D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-10 Max=8.13D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.25D-11 Max=8.76D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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 0.000604886 0.000000000 0.000712879 2 6 0.000120336 0.000000000 -0.000885526 3 6 -0.000120336 0.000000000 0.000885526 4 6 -0.000604886 0.000000000 -0.000712879 5 1 0.000404955 0.000355722 -0.000061359 6 1 -0.000924555 0.000000000 0.000319823 7 1 0.000404955 -0.000355722 -0.000061359 8 1 0.000667767 0.000000000 -0.000871551 9 1 -0.000667767 0.000000000 0.000871551 10 1 0.000924555 0.000000000 -0.000319823 11 1 -0.000404955 -0.000355722 0.000061359 12 1 -0.000404955 0.000355722 0.000061359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924555 RMS 0.000495755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988797 RMS 0.000428052 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-03 DEPred=-2.12D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.7015D-01 Trust test= 9.41D-01 RLast= 1.23D-01 DXMaxT set to 3.70D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00696 0.00696 0.01585 0.01585 0.02858 Eigenvalues --- 0.07155 0.07159 0.07159 0.07161 0.15812 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16355 0.22000 0.22225 0.31497 Eigenvalues --- 0.31830 0.32152 0.32201 0.32201 0.32201 Eigenvalues --- 0.32203 0.32773 0.33330 0.34965 0.56755 RFO step: Lambda=-1.68251303D-05 EMin= 6.96210467D-03 Quartic linear search produced a step of -0.05436. Iteration 1 RMS(Cart)= 0.00276922 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 ClnCor: largest displacement from symmetrization is 5.90D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83460 -0.00052 0.00054 -0.00216 -0.00162 2.83299 R2 2.06429 0.00098 0.00220 0.00040 0.00259 2.06689 R3 2.06885 0.00046 0.00195 -0.00086 0.00109 2.06994 R4 2.06885 0.00046 0.00195 -0.00086 0.00109 2.06994 R5 2.53234 -0.00043 0.00019 -0.00091 -0.00073 2.53161 R6 2.05909 0.00099 0.00140 0.00124 0.00263 2.06172 R7 2.83460 -0.00052 0.00054 -0.00216 -0.00162 2.83299 R8 2.05909 0.00099 0.00140 0.00124 0.00263 2.06172 R9 2.06885 0.00046 0.00195 -0.00086 0.00109 2.06994 R10 2.06429 0.00098 0.00220 0.00040 0.00259 2.06689 R11 2.06885 0.00046 0.00195 -0.00086 0.00109 2.06994 A1 1.93555 0.00014 0.00146 -0.00028 0.00118 1.93673 A2 1.94337 -0.00032 -0.00123 -0.00077 -0.00200 1.94137 A3 1.94337 -0.00032 -0.00123 -0.00077 -0.00200 1.94137 A4 1.88492 0.00020 -0.00007 0.00188 0.00180 1.88673 A5 1.88492 0.00020 -0.00007 0.00188 0.00180 1.88673 A6 1.86886 0.00013 0.00120 -0.00185 -0.00064 1.86822 A7 2.17823 -0.00060 -0.00085 -0.00158 -0.00243 2.17580 A8 2.03010 0.00079 0.00034 0.00380 0.00414 2.03424 A9 2.07485 -0.00019 0.00052 -0.00222 -0.00170 2.07315 A10 2.17823 -0.00060 -0.00085 -0.00158 -0.00243 2.17580 A11 2.07485 -0.00019 0.00052 -0.00222 -0.00170 2.07315 A12 2.03010 0.00079 0.00034 0.00380 0.00414 2.03424 A13 1.94337 -0.00032 -0.00123 -0.00077 -0.00200 1.94137 A14 1.93555 0.00014 0.00146 -0.00028 0.00118 1.93673 A15 1.94337 -0.00032 -0.00123 -0.00077 -0.00200 1.94137 A16 1.88492 0.00020 -0.00007 0.00188 0.00180 1.88673 A17 1.86886 0.00013 0.00120 -0.00185 -0.00064 1.86822 A18 1.88492 0.00020 -0.00007 0.00188 0.00180 1.88673 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.09942 0.00013 0.00005 0.00168 0.00174 2.10115 D4 -1.04218 0.00013 0.00005 0.00168 0.00174 -1.04044 D5 -2.09942 -0.00013 -0.00005 -0.00168 -0.00174 -2.10115 D6 1.04218 -0.00013 -0.00005 -0.00168 -0.00174 1.04044 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -2.09942 -0.00013 -0.00005 -0.00168 -0.00174 -2.10115 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09942 0.00013 0.00005 0.00168 0.00174 2.10115 D14 1.04218 -0.00013 -0.00005 -0.00168 -0.00174 1.04044 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04218 0.00013 0.00005 0.00168 0.00174 -1.04044 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.007438 0.001800 NO RMS Displacement 0.002770 0.001200 NO Predicted change in Energy=-1.546502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006456 0.000000 0.003053 2 6 0 0.003425 0.000000 1.502171 3 6 0 1.110300 0.000000 2.256852 4 6 0 1.120181 0.000000 3.755971 5 1 0 1.639255 0.880751 4.149246 6 1 0 0.101452 0.000000 4.154064 7 1 0 1.639255 -0.880751 4.149246 8 1 0 2.083001 0.000000 1.762716 9 1 0 -0.969275 0.000000 1.996308 10 1 0 1.012274 0.000000 -0.395040 11 1 0 -0.525529 -0.880751 -0.390223 12 1 0 -0.525529 0.880751 -0.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499151 0.000000 3 C 2.515304 1.339670 0.000000 4 C 3.918380 2.515304 1.499151 0.000000 5 H 4.546977 3.233986 2.153293 1.095365 0.000000 6 H 4.152413 2.653703 2.148764 1.093749 1.772169 7 H 4.546977 3.233986 2.153293 1.095365 1.761501 8 H 2.731710 2.095833 1.091016 2.213614 2.582278 9 H 2.213614 1.091016 2.095833 2.731710 3.495038 10 H 1.093749 2.148764 2.653703 4.152413 4.671120 11 H 1.095365 2.153293 3.233986 4.546977 5.328785 12 H 1.095365 2.153293 3.233986 4.546977 5.029221 6 7 8 9 10 6 H 0.000000 7 H 1.772169 0.000000 8 H 3.105653 2.582278 0.000000 9 H 2.408810 3.495038 3.061201 0.000000 10 H 4.639390 4.671120 2.408810 3.105653 0.000000 11 H 4.671120 5.029221 3.495038 2.582278 1.772169 12 H 4.671120 5.328785 3.495038 2.582278 1.772169 11 12 11 H 0.000000 12 H 1.761501 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550938 1.880131 0.000000 2 6 0 -0.550938 0.380980 0.000000 3 6 0 0.550938 -0.380980 0.000000 4 6 0 0.550938 -1.880131 0.000000 5 1 0 1.067408 -2.276819 0.880751 6 1 0 -0.470393 -2.271501 0.000000 7 1 0 1.067408 -2.276819 -0.880751 8 1 0 1.526875 0.106735 0.000000 9 1 0 -1.526875 -0.106735 0.000000 10 1 0 0.470393 2.271501 0.000000 11 1 0 -1.067408 2.276819 -0.880751 12 1 0 -1.067408 2.276819 0.880751 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5450815 3.7276820 3.5107998 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.7339686343 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.64D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/359152/Gau-11559.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000587 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=5457600. 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) = -156.109395174 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0015 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2104635139D-01 E2= -0.6050482462D-01 alpha-beta T2 = 0.1376969416D+00 E2= -0.3955188340D+00 beta-beta T2 = 0.2104635139D-01 E2= -0.6050482462D-01 ANorm= 0.1086181221D+01 E2 = -0.5165284833D+00 EUMP2 = -0.15662592365701D+03 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5421869. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.93D-03 Max=5.69D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.60D-03 Max=1.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.32D-04 Max=2.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.17D-05 Max=3.85D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.74D-06 Max=7.36D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-06 Max=1.88D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.28D-07 Max=2.68D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.94D-08 Max=3.60D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.06D-09 Max=4.08D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.04D-10 Max=8.42D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-10 Max=8.20D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.26D-11 Max=8.78D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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 0.000136611 0.000000000 0.000027615 2 6 -0.000309642 0.000000000 -0.000310559 3 6 0.000309642 0.000000000 0.000310559 4 6 -0.000136611 0.000000000 -0.000027615 5 1 0.000058326 0.000058784 0.000066456 6 1 0.000037448 0.000000000 -0.000047157 7 1 0.000058326 -0.000058784 0.000066456 8 1 -0.000042600 0.000000000 -0.000069613 9 1 0.000042600 0.000000000 0.000069613 10 1 -0.000037448 0.000000000 0.000047157 11 1 -0.000058326 -0.000058784 -0.000066456 12 1 -0.000058326 0.000058784 -0.000066456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310559 RMS 0.000116568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403573 RMS 0.000076467 Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.52D-05 DEPred=-1.55D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 6.2252D-01 3.6303D-02 Trust test= 9.86D-01 RLast= 1.21D-02 DXMaxT set to 3.70D-01 ITU= 1 1 0 Eigenvalues --- 0.00696 0.00696 0.01582 0.01582 0.02858 Eigenvalues --- 0.07155 0.07155 0.07162 0.07181 0.14593 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16801 0.22000 0.22489 0.31712 Eigenvalues --- 0.31830 0.31895 0.32201 0.32201 0.32201 Eigenvalues --- 0.32203 0.32832 0.33330 0.35547 0.59121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.26263290D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00225 -0.00225 Iteration 1 RMS(Cart)= 0.00038442 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.56D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83299 0.00006 0.00000 0.00014 0.00014 2.83312 R2 2.06689 -0.00005 0.00001 -0.00010 -0.00010 2.06679 R3 2.06994 0.00010 0.00000 0.00033 0.00033 2.07027 R4 2.06994 0.00010 0.00000 0.00033 0.00033 2.07027 R5 2.53161 0.00040 0.00000 0.00069 0.00069 2.53230 R6 2.06172 -0.00001 0.00001 0.00004 0.00005 2.06177 R7 2.83299 0.00006 0.00000 0.00014 0.00014 2.83312 R8 2.06172 -0.00001 0.00001 0.00004 0.00005 2.06177 R9 2.06994 0.00010 0.00000 0.00033 0.00033 2.07027 R10 2.06689 -0.00005 0.00001 -0.00010 -0.00010 2.06679 R11 2.06994 0.00010 0.00000 0.00033 0.00033 2.07027 A1 1.93673 -0.00006 0.00000 -0.00034 -0.00034 1.93639 A2 1.94137 0.00005 0.00000 0.00025 0.00025 1.94162 A3 1.94137 0.00005 0.00000 0.00025 0.00025 1.94162 A4 1.88673 0.00000 0.00000 0.00007 0.00007 1.88680 A5 1.88673 0.00000 0.00000 0.00007 0.00007 1.88680 A6 1.86822 -0.00005 0.00000 -0.00030 -0.00031 1.86792 A7 2.17580 0.00002 -0.00001 0.00002 0.00002 2.17582 A8 2.03424 0.00008 0.00001 0.00059 0.00060 2.03483 A9 2.07315 -0.00009 0.00000 -0.00061 -0.00061 2.07254 A10 2.17580 0.00002 -0.00001 0.00002 0.00002 2.17582 A11 2.07315 -0.00009 0.00000 -0.00061 -0.00061 2.07254 A12 2.03424 0.00008 0.00001 0.00059 0.00060 2.03483 A13 1.94137 0.00005 0.00000 0.00025 0.00025 1.94162 A14 1.93673 -0.00006 0.00000 -0.00034 -0.00034 1.93639 A15 1.94137 0.00005 0.00000 0.00025 0.00025 1.94162 A16 1.88673 0.00000 0.00000 0.00007 0.00007 1.88680 A17 1.86822 -0.00005 0.00000 -0.00030 -0.00031 1.86792 A18 1.88673 0.00000 0.00000 0.00007 0.00007 1.88680 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.10115 0.00000 0.00000 0.00003 0.00003 2.10118 D4 -1.04044 0.00000 0.00000 0.00003 0.00003 -1.04041 D5 -2.10115 0.00000 0.00000 -0.00003 -0.00003 -2.10118 D6 1.04044 0.00000 0.00000 -0.00003 -0.00003 1.04041 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -2.10115 0.00000 0.00000 -0.00003 -0.00003 -2.10118 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10115 0.00000 0.00000 0.00003 0.00003 2.10118 D14 1.04044 0.00000 0.00000 -0.00003 -0.00003 1.04041 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04044 0.00000 0.00000 0.00003 0.00003 -1.04041 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.001013 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-3.770773D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 -DE/DX = 0.0001 ! ! R2 R(1,10) 1.0937 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0954 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.0954 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3397 -DE/DX = 0.0004 ! ! R6 R(2,9) 1.091 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4992 -DE/DX = 0.0001 ! ! R8 R(3,8) 1.091 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0954 -DE/DX = 0.0001 ! ! R10 R(4,6) 1.0937 -DE/DX = -0.0001 ! ! R11 R(4,7) 1.0954 -DE/DX = 0.0001 ! ! A1 A(2,1,10) 110.9666 -DE/DX = -0.0001 ! ! A2 A(2,1,11) 111.2324 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.2324 -DE/DX = 0.0 ! ! A4 A(10,1,11) 108.1014 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.1014 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.0412 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6643 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.5531 -DE/DX = 0.0001 ! ! A9 A(3,2,9) 118.7826 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 124.6643 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.7826 -DE/DX = -0.0001 ! ! A12 A(4,3,8) 116.5531 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 111.2324 -DE/DX = 0.0 ! ! A14 A(3,4,6) 110.9666 -DE/DX = -0.0001 ! ! A15 A(3,4,7) 111.2324 -DE/DX = 0.0 ! ! A16 A(5,4,6) 108.1014 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.0412 -DE/DX = 0.0 ! ! A18 A(6,4,7) 108.1014 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 120.3872 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) -59.6128 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -120.3872 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) 59.6128 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -120.3872 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 120.3872 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 59.6128 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -59.6128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006456 0.000000 0.003053 2 6 0 0.003425 0.000000 1.502171 3 6 0 1.110300 0.000000 2.256852 4 6 0 1.120181 0.000000 3.755971 5 1 0 1.639255 0.880751 4.149246 6 1 0 0.101452 0.000000 4.154064 7 1 0 1.639255 -0.880751 4.149246 8 1 0 2.083001 0.000000 1.762716 9 1 0 -0.969275 0.000000 1.996308 10 1 0 1.012274 0.000000 -0.395040 11 1 0 -0.525529 -0.880751 -0.390223 12 1 0 -0.525529 0.880751 -0.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499151 0.000000 3 C 2.515304 1.339670 0.000000 4 C 3.918380 2.515304 1.499151 0.000000 5 H 4.546977 3.233986 2.153293 1.095365 0.000000 6 H 4.152413 2.653703 2.148764 1.093749 1.772169 7 H 4.546977 3.233986 2.153293 1.095365 1.761501 8 H 2.731710 2.095833 1.091016 2.213614 2.582278 9 H 2.213614 1.091016 2.095833 2.731710 3.495038 10 H 1.093749 2.148764 2.653703 4.152413 4.671120 11 H 1.095365 2.153293 3.233986 4.546977 5.328785 12 H 1.095365 2.153293 3.233986 4.546977 5.029221 6 7 8 9 10 6 H 0.000000 7 H 1.772169 0.000000 8 H 3.105653 2.582278 0.000000 9 H 2.408810 3.495038 3.061201 0.000000 10 H 4.639390 4.671120 2.408810 3.105653 0.000000 11 H 4.671120 5.029221 3.495038 2.582278 1.772169 12 H 4.671120 5.328785 3.495038 2.582278 1.772169 11 12 11 H 0.000000 12 H 1.761501 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550938 1.880131 0.000000 2 6 0 -0.550938 0.380980 0.000000 3 6 0 0.550938 -0.380980 0.000000 4 6 0 0.550938 -1.880131 0.000000 5 1 0 1.067408 -2.276819 0.880751 6 1 0 -0.470393 -2.271501 0.000000 7 1 0 1.067408 -2.276819 -0.880751 8 1 0 1.526875 0.106735 0.000000 9 1 0 -1.526875 -0.106735 0.000000 10 1 0 0.470393 2.271501 0.000000 11 1 0 -1.067408 2.276819 -0.880751 12 1 0 -1.067408 2.276819 0.880751 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5450815 3.7276820 3.5107998 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22416 -11.22255 -11.21770 -11.21769 -1.07252 Alpha occ. eigenvalues -- -0.98110 -0.87395 -0.74115 -0.60309 -0.60226 Alpha occ. eigenvalues -- -0.56873 -0.55222 -0.51918 -0.50552 -0.47936 Alpha occ. eigenvalues -- -0.33677 Alpha virt. eigenvalues -- 0.19448 0.26123 0.26307 0.27224 0.32155 Alpha virt. eigenvalues -- 0.32323 0.33778 0.33869 0.34356 0.42811 Alpha virt. eigenvalues -- 0.46807 0.61100 0.69647 0.72165 0.75745 Alpha virt. eigenvalues -- 0.76714 0.81934 0.84931 0.92345 0.93076 Alpha virt. eigenvalues -- 0.94050 0.97386 1.02908 1.05088 1.14271 Alpha virt. eigenvalues -- 1.14279 1.15700 1.16924 1.18518 1.21456 Alpha virt. eigenvalues -- 1.23135 1.24159 1.39617 1.45695 1.53327 Alpha virt. eigenvalues -- 1.64763 1.65318 1.74340 1.94674 2.05547 Alpha virt. eigenvalues -- 2.11041 2.18535 2.22750 2.26277 2.36802 Alpha virt. eigenvalues -- 2.41643 2.55880 2.62149 2.63212 2.63320 Alpha virt. eigenvalues -- 2.71125 2.75699 2.80373 3.00169 3.20195 Alpha virt. eigenvalues -- 3.29976 4.54164 4.61992 4.74742 4.87010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078582 0.340459 -0.046173 0.003301 -0.000093 0.000137 2 C 0.340459 4.950627 0.694091 -0.046173 -0.000749 0.000522 3 C -0.046173 0.694091 4.950627 0.340459 -0.040063 -0.045526 4 C 0.003301 -0.046173 0.340459 5.078582 0.389380 0.396012 5 H -0.000093 -0.000749 -0.040063 0.389380 0.545173 -0.025365 6 H 0.000137 0.000522 -0.045526 0.396012 -0.025365 0.525191 7 H -0.000093 -0.000749 -0.040063 0.389380 -0.034428 -0.025365 8 H -0.004088 -0.040529 0.391050 -0.039521 -0.000568 0.003023 9 H -0.039521 0.391050 -0.040529 -0.004088 0.000098 0.003341 10 H 0.396012 -0.045526 0.000522 0.000137 -0.000002 0.000009 11 H 0.389380 -0.040063 -0.000749 -0.000093 -0.000004 -0.000002 12 H 0.389380 -0.040063 -0.000749 -0.000093 0.000015 -0.000002 7 8 9 10 11 12 1 C -0.000093 -0.004088 -0.039521 0.396012 0.389380 0.389380 2 C -0.000749 -0.040529 0.391050 -0.045526 -0.040063 -0.040063 3 C -0.040063 0.391050 -0.040529 0.000522 -0.000749 -0.000749 4 C 0.389380 -0.039521 -0.004088 0.000137 -0.000093 -0.000093 5 H -0.034428 -0.000568 0.000098 -0.000002 -0.000004 0.000015 6 H -0.025365 0.003023 0.003341 0.000009 -0.000002 -0.000002 7 H 0.545173 -0.000568 0.000098 -0.000002 0.000015 -0.000004 8 H -0.000568 0.515054 0.003665 0.003341 0.000098 0.000098 9 H 0.000098 0.003665 0.515054 0.003023 -0.000568 -0.000568 10 H -0.000002 0.003341 0.003023 0.525191 -0.025365 -0.025365 11 H 0.000015 0.000098 -0.000568 -0.025365 0.545173 -0.034428 12 H -0.000004 0.000098 -0.000568 -0.025365 -0.034428 0.545173 Mulliken charges: 1 1 C -0.507285 2 C -0.162896 3 C -0.162896 4 C -0.507285 5 H 0.166606 6 H 0.168024 7 H 0.166606 8 H 0.168945 9 H 0.168945 10 H 0.168024 11 H 0.166606 12 H 0.166606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006049 2 C 0.006049 3 C 0.006049 4 C -0.006049 Electronic spatial extent (au): = 399.5066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3268 YY= -26.1007 ZZ= -28.2317 XY= -0.1918 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2262 YY= 0.4524 ZZ= -1.6786 XY= -0.1918 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.6367 YYYY= -409.4803 ZZZZ= -43.1362 XXXY= 57.6364 XXXZ= 0.0000 YYYX= 56.5570 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -82.7821 XXZZ= -24.5022 YYZZ= -72.0644 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.6633 N-N= 1.157339686343D+02 E-N=-5.941187931462D+02 KE= 1.558679661143D+02 Symmetry AG KE= 7.669844038206D+01 Symmetry BG KE= 1.892194283485D+00 Symmetry AU KE= 3.946894758640D+00 Symmetry BU KE= 7.333043669010D+01 B after Tr= 0.004161 0.000000 -0.001230 Rot= 1.000000 0.000000 0.000586 0.000000 Ang= 0.07 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,B7,2,A6,1,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.49915113 B2=1.33966984 B3=1.49915113 B4=1.09536485 B5=1.09374924 B6=1.09536485 B7=1.09101645 B8=1.09101645 B9=1.09374924 B10=1.09536485 B11=1.09536485 A1=124.66428461 A2=124.66428461 A3=111.23238598 A4=110.96662131 A5=111.23238598 A6=118.78257284 A7=116.55314255 A8=110.96662131 A9=111.23238598 A10=111.23238598 D1=180. D2=-120.38724576 D3=0. D4=120.38724576 D5=0. D6=180. D7=0. D8=120.38724576 D9=-120.38724576 1\1\GINC-COMPUTE-0-5\FOpt\RMP2-FC\6-31G(d)\C4H8\ZDANOVSKAIA\06-Apr-201 9\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\trans-2-butene (C4H8) \\0,1\C,-0.0086575236,-0.0000000035,0.0037038005\C,0.001223481,0.00000 00047,1.5028223651\C,1.1080984363,0.0000000076,2.2575031734\C,1.117979 4409,0.0000000158,3.7566217381\H,1.6370526436,0.8807506595,4.149897055 3\H,0.0992501155,0.000000019,4.1547146416\H,1.6370526417,-0.8807506247 ,4.1498970649\H,2.0807988462,0.0000000039,1.7633667512\H,-0.9714769289 ,0.0000000084,1.9969587874\H,1.0100718018,-0.0000000068,-0.394389103\H ,-0.5277307263,-0.8807506472,-0.3895715167\H,-0.5277307244,0.880750637 ,-0.3895715263\\Version=EM64L-G09RevD.01\State=1-AG\HF=-156.1093952\MP 2=-156.6259237\RMSD=1.433e-09\RMSF=1.166e-04\Dipole=0.,0.,0.\PG=C02H [ SGH(C4H4),X(H4)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 13.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:08:54 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359152/Gau-11559.chk" --------------------- trans-2-butene (C4H8) --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.006455565,-0.0000000037,0.0030528055 C,0,0.0034254395,0.0000000045,1.5021713701 C,0,1.1103003949,0.0000000075,2.2568521784 C,0,1.1201813994,0.0000000156,3.755970743 H,0,1.6392546022,0.8807506593,4.1492460602 H,0,0.1014520741,0.0000000189,4.1540636465 H,0,1.6392546003,-0.8807506248,4.1492460698 H,0,2.0830008048,0.0000000038,1.7627157561 H,0,-0.9692749704,0.0000000082,1.9963077923 H,0,1.0122737603,-0.0000000069,-0.395040098 H,0,-0.5255287678,-0.8807506473,-0.3902225117 H,0,-0.5255287659,0.8807506368,-0.3902225214 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0937 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0954 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3397 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.091 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4992 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.091 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0954 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0937 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0954 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.9666 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.2324 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 111.2324 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 108.1014 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 108.1014 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.0412 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.6643 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 116.5531 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 118.7826 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.6643 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.7826 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.5531 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.2324 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 110.9666 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 111.2324 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 108.1014 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 107.0412 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 108.1014 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 120.3872 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) -59.6128 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -120.3872 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) 59.6128 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -120.3872 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) 120.3872 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 59.6128 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) -59.6128 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 -0.006456 0.000000 0.003053 2 6 0 0.003425 0.000000 1.502171 3 6 0 1.110300 0.000000 2.256852 4 6 0 1.120181 0.000000 3.755971 5 1 0 1.639255 0.880751 4.149246 6 1 0 0.101452 0.000000 4.154064 7 1 0 1.639255 -0.880751 4.149246 8 1 0 2.083001 0.000000 1.762716 9 1 0 -0.969275 0.000000 1.996308 10 1 0 1.012274 0.000000 -0.395040 11 1 0 -0.525529 -0.880751 -0.390223 12 1 0 -0.525529 0.880751 -0.390223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499151 0.000000 3 C 2.515304 1.339670 0.000000 4 C 3.918380 2.515304 1.499151 0.000000 5 H 4.546977 3.233986 2.153293 1.095365 0.000000 6 H 4.152413 2.653703 2.148764 1.093749 1.772169 7 H 4.546977 3.233986 2.153293 1.095365 1.761501 8 H 2.731710 2.095833 1.091016 2.213614 2.582278 9 H 2.213614 1.091016 2.095833 2.731710 3.495038 10 H 1.093749 2.148764 2.653703 4.152413 4.671120 11 H 1.095365 2.153293 3.233986 4.546977 5.328785 12 H 1.095365 2.153293 3.233986 4.546977 5.029221 6 7 8 9 10 6 H 0.000000 7 H 1.772169 0.000000 8 H 3.105653 2.582278 0.000000 9 H 2.408810 3.495038 3.061201 0.000000 10 H 4.639390 4.671120 2.408810 3.105653 0.000000 11 H 4.671120 5.029221 3.495038 2.582278 1.772169 12 H 4.671120 5.328785 3.495038 2.582278 1.772169 11 12 11 H 0.000000 12 H 1.761501 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550938 1.880131 0.000000 2 6 0 -0.550938 0.380980 0.000000 3 6 0 0.550938 -0.380980 0.000000 4 6 0 0.550938 -1.880131 0.000000 5 1 0 1.067408 -2.276819 0.880751 6 1 0 -0.470393 -2.271501 0.000000 7 1 0 1.067408 -2.276819 -0.880751 8 1 0 1.526875 0.106735 0.000000 9 1 0 -1.526875 -0.106735 0.000000 10 1 0 0.470393 2.271501 0.000000 11 1 0 -1.067408 2.276819 -0.880751 12 1 0 -1.067408 2.276819 0.880751 --------------------------------------------------------------------- Rotational constants (GHZ): 34.5450815 3.7276820 3.5107998 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 28 symmetry adapted cartesian basis functions of BU symmetry. There are 28 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 28 symmetry adapted basis functions of BU symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.7339686343 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 3.64D-03 NBF= 28 10 10 28 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 10 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/359152/Gau-11559.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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=5457600. 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) = -156.109395174 A.U. after 1 cycles NFock= 1 Conv=0.20D-09 -V/T= 2.0015 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 5 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 72 NOA= 12 NOB= 12 NVA= 60 NVB= 60 Disk-based method using ON**2 memory for 12 occupieds at a time. Permanent disk used for amplitudes= 1134000 words. Estimated scratch disk usage= 5159588 words. Actual scratch disk usage= 5159588 words. JobTyp=1 Pass 1: I= 5 to 16 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2104635140D-01 E2= -0.6050482463D-01 alpha-beta T2 = 0.1376969416D+00 E2= -0.3955188341D+00 beta-beta T2 = 0.2104635140D-01 E2= -0.6050482463D-01 ANorm= 0.1086181221D+01 E2 = -0.5165284833D+00 EUMP2 = -0.15662592365706D+03 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5421869. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 39. 36 vectors produced by pass 0 Test12= 2.46D-15 2.56D-09 XBig12= 1.33D+01 2.20D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.46D-15 2.56D-09 XBig12= 3.03D-01 1.46D-01. 36 vectors produced by pass 2 Test12= 2.46D-15 2.56D-09 XBig12= 3.53D-03 1.28D-02. 36 vectors produced by pass 3 Test12= 2.46D-15 2.56D-09 XBig12= 1.61D-05 1.04D-03. 36 vectors produced by pass 4 Test12= 2.46D-15 2.56D-09 XBig12= 6.11D-08 5.32D-05. 36 vectors produced by pass 5 Test12= 2.46D-15 2.56D-09 XBig12= 3.42D-10 3.84D-06. 16 vectors produced by pass 6 Test12= 2.46D-15 2.56D-09 XBig12= 1.03D-12 2.08D-07. 3 vectors produced by pass 7 Test12= 2.46D-15 2.56D-09 XBig12= 3.52D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 235 with 39 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 = 1843200 In DefCFB: NBatch= 1 ICI= 16 ICA= 60 LFMax= 20 Large arrays: LIAPS= 22179840 LIARS= 7660800 words. Semi-Direct transformation. ModeAB= 4 MOrb= 16 LenV= 33286398 LASXX= 2955660 LTotXX= 2955660 LenRXX= 6031996 LTotAB= 3076336 MaxLAS= 1744960 LenRXY= 0 NonZer= 8987656 LenScr= 14222336 LnRSAI= 1744960 LnScr1= 3271680 LExtra= 0 Total= 25270972 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 16. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2104635140D-01 E2= -0.6050482463D-01 alpha-beta T2 = 0.1376969416D+00 E2= -0.3955188341D+00 beta-beta T2 = 0.2104635140D-01 E2= -0.6050482463D-01 ANorm= 0.1536092214D+01 E2 = -0.5165284833D+00 EUMP2 = -0.15662592365706D+03 IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.93D-03 Max=5.69D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.60D-03 Max=1.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.32D-04 Max=2.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.17D-05 Max=3.85D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.74D-06 Max=7.36D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-06 Max=1.88D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.28D-07 Max=2.68D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.94D-08 Max=3.60D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.06D-09 Max=4.08D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.04D-10 Max=8.42D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-10 Max=8.20D-10 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=1.26D-11 Max=8.78D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 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 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. R2 and R3 integrals will be kept in memory, NReq= 9384402. DD1Dir will call FoFMem 1 times, MxPair= 272 NAB= 136 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BU) (BG) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22416 -11.22255 -11.21770 -11.21769 -1.07252 Alpha occ. eigenvalues -- -0.98110 -0.87395 -0.74115 -0.60309 -0.60226 Alpha occ. eigenvalues -- -0.56873 -0.55222 -0.51918 -0.50552 -0.47936 Alpha occ. eigenvalues -- -0.33677 Alpha virt. eigenvalues -- 0.19448 0.26123 0.26307 0.27224 0.32155 Alpha virt. eigenvalues -- 0.32323 0.33778 0.33869 0.34356 0.42811 Alpha virt. eigenvalues -- 0.46807 0.61100 0.69647 0.72165 0.75745 Alpha virt. eigenvalues -- 0.76714 0.81934 0.84931 0.92345 0.93076 Alpha virt. eigenvalues -- 0.94050 0.97386 1.02908 1.05088 1.14271 Alpha virt. eigenvalues -- 1.14279 1.15700 1.16924 1.18518 1.21456 Alpha virt. eigenvalues -- 1.23135 1.24159 1.39617 1.45695 1.53327 Alpha virt. eigenvalues -- 1.64763 1.65318 1.74340 1.94674 2.05547 Alpha virt. eigenvalues -- 2.11041 2.18535 2.22750 2.26277 2.36802 Alpha virt. eigenvalues -- 2.41643 2.55880 2.62149 2.63212 2.63320 Alpha virt. eigenvalues -- 2.71125 2.75699 2.80373 3.00169 3.20195 Alpha virt. eigenvalues -- 3.29976 4.54164 4.61992 4.74742 4.87010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078582 0.340459 -0.046173 0.003301 -0.000093 0.000137 2 C 0.340459 4.950627 0.694091 -0.046173 -0.000749 0.000522 3 C -0.046173 0.694091 4.950627 0.340459 -0.040063 -0.045526 4 C 0.003301 -0.046173 0.340459 5.078582 0.389380 0.396012 5 H -0.000093 -0.000749 -0.040063 0.389380 0.545173 -0.025365 6 H 0.000137 0.000522 -0.045526 0.396012 -0.025365 0.525191 7 H -0.000093 -0.000749 -0.040063 0.389380 -0.034428 -0.025365 8 H -0.004088 -0.040529 0.391050 -0.039521 -0.000568 0.003023 9 H -0.039521 0.391050 -0.040529 -0.004088 0.000098 0.003341 10 H 0.396012 -0.045526 0.000522 0.000137 -0.000002 0.000009 11 H 0.389380 -0.040063 -0.000749 -0.000093 -0.000004 -0.000002 12 H 0.389380 -0.040063 -0.000749 -0.000093 0.000015 -0.000002 7 8 9 10 11 12 1 C -0.000093 -0.004088 -0.039521 0.396012 0.389380 0.389380 2 C -0.000749 -0.040529 0.391050 -0.045526 -0.040063 -0.040063 3 C -0.040063 0.391050 -0.040529 0.000522 -0.000749 -0.000749 4 C 0.389380 -0.039521 -0.004088 0.000137 -0.000093 -0.000093 5 H -0.034428 -0.000568 0.000098 -0.000002 -0.000004 0.000015 6 H -0.025365 0.003023 0.003341 0.000009 -0.000002 -0.000002 7 H 0.545173 -0.000568 0.000098 -0.000002 0.000015 -0.000004 8 H -0.000568 0.515054 0.003665 0.003341 0.000098 0.000098 9 H 0.000098 0.003665 0.515054 0.003023 -0.000568 -0.000568 10 H -0.000002 0.003341 0.003023 0.525191 -0.025365 -0.025365 11 H 0.000015 0.000098 -0.000568 -0.025365 0.545173 -0.034428 12 H -0.000004 0.000098 -0.000568 -0.025365 -0.034428 0.545173 Mulliken charges: 1 1 C -0.507285 2 C -0.162896 3 C -0.162896 4 C -0.507285 5 H 0.166606 6 H 0.168024 7 H 0.166606 8 H 0.168945 9 H 0.168945 10 H 0.168024 11 H 0.166606 12 H 0.166606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006049 2 C 0.006049 3 C 0.006049 4 C -0.006049 APT charges: 1 1 C 0.059553 2 C -0.000901 3 C -0.000901 4 C 0.059553 5 H -0.022192 6 H -0.009079 7 H -0.022192 8 H -0.005189 9 H -0.005189 10 H -0.009079 11 H -0.022192 12 H -0.022192 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006090 2 C -0.006090 3 C -0.006090 4 C 0.006090 Electronic spatial extent (au): = 399.5066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3268 YY= -26.1007 ZZ= -28.2317 XY= -0.1918 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2262 YY= 0.4524 ZZ= -1.6786 XY= -0.1918 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.6367 YYYY= -409.4803 ZZZZ= -43.1362 XXXY= 57.6364 XXXZ= 0.0000 YYYX= 56.5570 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -82.7821 XXZZ= -24.5022 YYZZ= -72.0644 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.6633 N-N= 1.157339686343D+02 E-N=-5.941187931638D+02 KE= 1.558679661170D+02 Symmetry AG KE= 7.669844038306D+01 Symmetry BG KE= 1.892194284182D+00 Symmetry AU KE= 3.946894754446D+00 Symmetry BU KE= 7.333043669528D+01 Exact polarizability: 44.663 -8.162 50.949 0.000 0.000 28.660 Approx polarizability: 41.721 -6.509 37.913 0.000 0.000 26.717 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 --- -16.4617 -8.8899 -7.9746 -0.0011 -0.0008 -0.0008 Low frequencies --- 170.5912 219.0569 248.3471 Diagonal vibrational polarizability: 0.7279281 0.4755426 3.3568096 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 AU BG AU Frequencies -- 170.5912 219.0560 248.3471 Red. masses -- 1.0663 1.2735 2.1527 Frc consts -- 0.0183 0.0360 0.0782 IR Inten -- 0.9412 0.0000 3.2396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.14 2 6 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 0.18 3 6 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 0.18 4 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.14 5 1 -0.35 0.05 0.26 0.31 -0.07 -0.22 -0.15 -0.25 -0.16 6 1 0.00 0.00 -0.34 0.00 0.00 0.32 0.00 0.00 -0.43 7 1 0.35 -0.05 0.26 -0.31 0.07 -0.22 0.15 0.25 -0.16 8 1 0.00 0.00 -0.03 0.00 0.00 0.30 0.00 0.00 0.19 9 1 0.00 0.00 -0.03 0.00 0.00 -0.30 0.00 0.00 0.19 10 1 0.00 0.00 -0.34 0.00 0.00 -0.32 0.00 0.00 -0.43 11 1 -0.35 0.05 0.26 -0.31 0.07 0.22 -0.15 -0.25 -0.16 12 1 0.35 -0.05 0.26 0.31 -0.07 0.22 0.15 0.25 -0.16 4 5 6 BU AG BG Frequencies -- 286.5915 509.4111 746.7395 Red. masses -- 2.3590 2.7992 1.3234 Frc consts -- 0.1142 0.4280 0.4348 IR Inten -- 0.8013 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.00 -0.08 0.22 0.00 0.00 0.00 0.03 2 6 0.20 0.01 0.00 0.08 0.14 0.00 0.00 0.00 0.12 3 6 0.20 0.01 0.00 -0.08 -0.14 0.00 0.00 0.00 -0.12 4 6 -0.15 0.00 0.00 0.08 -0.22 0.00 0.00 0.00 -0.03 5 1 -0.27 -0.16 0.00 0.19 -0.09 0.00 0.02 0.26 0.08 6 1 -0.27 0.30 0.00 0.18 -0.47 0.00 0.00 0.00 0.15 7 1 -0.27 -0.16 0.00 0.19 -0.09 0.00 -0.02 -0.26 0.08 8 1 0.26 -0.11 0.00 0.00 -0.27 0.00 0.00 0.00 0.56 9 1 0.26 -0.11 0.00 0.00 0.27 0.00 0.00 0.00 -0.56 10 1 -0.27 0.30 0.00 -0.18 0.47 0.00 0.00 0.00 -0.15 11 1 -0.27 -0.16 0.00 -0.19 0.09 0.00 -0.02 -0.26 -0.08 12 1 -0.27 -0.16 0.00 -0.19 0.09 0.00 0.02 0.26 -0.08 7 8 9 AG AU BU Frequencies -- 906.8341 1012.4658 1019.5900 Red. masses -- 1.7205 1.0548 1.2151 Frc consts -- 0.8336 0.6371 0.7442 IR Inten -- 0.0000 31.0479 12.1585 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.12 0.00 0.00 0.00 0.02 0.08 -0.04 0.00 2 6 0.10 0.06 0.00 0.00 0.00 0.04 -0.03 0.02 0.00 3 6 -0.10 -0.06 0.00 0.00 0.00 0.04 -0.03 0.02 0.00 4 6 -0.07 0.12 0.00 0.00 0.00 0.02 0.08 -0.04 0.00 5 1 0.16 0.37 -0.02 -0.01 -0.12 -0.03 -0.16 -0.26 0.03 6 1 0.10 -0.29 0.00 0.00 0.00 -0.03 -0.08 0.37 0.00 7 1 0.16 0.37 0.02 0.01 0.12 -0.03 -0.16 -0.26 -0.03 8 1 -0.01 -0.23 0.00 0.00 0.00 -0.68 -0.19 0.35 0.00 9 1 0.01 0.23 0.00 0.00 0.00 -0.68 -0.19 0.35 0.00 10 1 -0.10 0.29 0.00 0.00 0.00 -0.03 -0.08 0.37 0.00 11 1 -0.16 -0.37 0.02 -0.01 -0.12 -0.03 -0.16 -0.26 0.03 12 1 -0.16 -0.37 -0.02 0.01 0.12 -0.03 -0.16 -0.26 -0.03 10 11 12 BG AU BU Frequencies -- 1092.3412 1107.7750 1122.5520 Red. masses -- 1.5370 1.4278 3.3473 Frc consts -- 1.0805 1.0323 2.4852 IR Inten -- 0.0000 0.2861 0.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.11 -0.05 -0.20 0.00 2 6 0.00 0.00 -0.12 0.00 0.00 -0.08 0.03 0.25 0.00 3 6 0.00 0.00 0.12 0.00 0.00 -0.08 0.03 0.25 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.11 -0.05 -0.20 0.00 5 1 -0.06 0.41 0.12 0.06 -0.43 -0.13 0.07 -0.13 -0.03 6 1 0.00 0.00 0.20 0.00 0.00 -0.21 0.07 -0.54 0.00 7 1 0.06 -0.41 0.12 -0.06 0.43 -0.13 0.07 -0.13 0.03 8 1 0.00 0.00 -0.24 0.00 0.00 0.16 0.07 0.20 0.00 9 1 0.00 0.00 0.24 0.00 0.00 0.16 0.07 0.20 0.00 10 1 0.00 0.00 -0.20 0.00 0.00 -0.21 0.07 -0.54 0.00 11 1 0.06 -0.41 -0.12 0.06 -0.43 -0.13 0.07 -0.13 -0.03 12 1 -0.06 0.41 -0.12 -0.06 0.43 -0.13 0.07 -0.13 0.03 13 14 15 AG AG BU Frequencies -- 1205.3786 1363.8479 1369.7948 Red. masses -- 1.9912 1.2634 1.2862 Frc consts -- 1.7046 1.3846 1.4219 IR Inten -- 0.0000 0.0000 3.1908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 2 6 0.09 0.14 0.00 -0.10 -0.03 0.00 0.07 -0.06 0.00 3 6 -0.09 -0.14 0.00 0.10 0.03 0.00 0.07 -0.06 0.00 4 6 0.11 0.07 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 5 1 -0.13 -0.09 0.06 0.03 -0.02 -0.02 0.11 0.16 -0.03 6 1 -0.07 0.56 0.00 0.01 0.00 0.00 -0.02 -0.09 0.00 7 1 -0.13 -0.09 -0.06 0.03 -0.02 0.02 0.11 0.16 0.03 8 1 -0.01 -0.29 0.00 0.41 -0.57 0.00 -0.26 0.58 0.00 9 1 0.01 0.29 0.00 -0.41 0.57 0.00 -0.26 0.58 0.00 10 1 0.07 -0.56 0.00 -0.01 0.00 0.00 -0.02 -0.09 0.00 11 1 0.13 0.09 -0.06 -0.03 0.02 0.02 0.11 0.16 -0.03 12 1 0.13 0.09 0.06 -0.03 0.02 -0.02 0.11 0.16 0.03 16 17 18 BU AG AU Frequencies -- 1473.0183 1473.4819 1543.6689 Red. masses -- 1.2876 1.2553 1.0468 Frc consts -- 1.6460 1.6058 1.4696 IR Inten -- 4.4277 0.0000 12.3419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.00 0.01 0.10 0.00 0.00 0.00 -0.04 2 6 0.01 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 3 6 0.01 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 4 6 -0.01 0.11 0.00 -0.01 -0.10 0.00 0.00 0.00 -0.04 5 1 -0.05 -0.35 -0.17 0.09 0.37 0.14 -0.27 -0.21 0.04 6 1 0.17 -0.37 0.00 -0.17 0.35 0.00 0.00 0.00 0.51 7 1 -0.05 -0.35 0.17 0.09 0.37 -0.14 0.27 0.21 0.04 8 1 -0.04 0.07 0.00 0.03 0.01 0.00 0.00 0.00 0.03 9 1 -0.04 0.07 0.00 -0.03 -0.01 0.00 0.00 0.00 0.03 10 1 0.17 -0.37 0.00 0.17 -0.35 0.00 0.00 0.00 0.51 11 1 -0.05 -0.35 -0.17 -0.09 -0.37 -0.14 -0.27 -0.21 0.04 12 1 -0.05 -0.35 0.17 -0.09 -0.37 0.14 0.27 0.21 0.04 19 20 21 BG AG BU Frequencies -- 1544.1542 1556.8331 1563.0247 Red. masses -- 1.0476 1.0634 1.0430 Frc consts -- 1.4717 1.5186 1.5013 IR Inten -- 0.0000 0.0000 15.1785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.04 0.00 0.00 0.03 0.01 0.00 2 6 0.00 0.00 -0.01 -0.01 0.03 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.01 0.01 -0.03 0.00 0.02 -0.01 0.00 4 6 0.00 0.00 0.04 -0.04 0.00 0.00 0.03 0.01 0.00 5 1 0.27 0.21 -0.04 0.35 -0.12 -0.27 -0.35 0.12 0.26 6 1 0.00 0.00 -0.51 -0.12 0.24 0.00 0.13 -0.27 0.00 7 1 -0.27 -0.21 -0.04 0.35 -0.12 0.27 -0.35 0.12 -0.26 8 1 0.00 0.00 -0.01 -0.02 0.04 0.00 -0.02 0.07 0.00 9 1 0.00 0.00 0.01 0.02 -0.04 0.00 -0.02 0.07 0.00 10 1 0.00 0.00 0.51 0.12 -0.24 0.00 0.13 -0.27 0.00 11 1 -0.27 -0.21 0.04 -0.35 0.12 0.27 -0.35 0.12 0.26 12 1 0.27 0.21 0.04 -0.35 0.12 -0.27 -0.35 0.12 -0.26 22 23 24 AG BU AG Frequencies -- 1770.3908 3094.2558 3094.2688 Red. masses -- 5.5393 1.0361 1.0358 Frc consts -- 10.2292 5.8447 5.8432 IR Inten -- 0.0000 49.0249 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.00 0.00 0.04 0.00 0.00 0.04 0.00 2 6 0.31 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.31 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 5 1 0.07 -0.15 -0.06 0.20 -0.14 0.35 -0.20 0.15 -0.35 6 1 -0.06 0.17 0.00 -0.35 -0.12 0.00 0.34 0.12 0.00 7 1 0.07 -0.15 0.06 0.20 -0.14 -0.35 -0.20 0.15 0.35 8 1 0.01 -0.45 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 -0.01 0.45 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 0.06 -0.17 0.00 -0.35 -0.12 0.00 -0.34 -0.12 0.00 11 1 -0.07 0.15 0.06 0.20 -0.14 0.35 0.20 -0.15 0.35 12 1 -0.07 0.15 -0.06 0.20 -0.14 -0.35 0.20 -0.15 -0.35 25 26 27 AU BG BU Frequencies -- 3168.8449 3169.1310 3184.0081 Red. masses -- 1.1016 1.1017 1.0959 Frc consts -- 6.5175 6.5192 6.5460 IR Inten -- 41.8521 0.0000 8.5251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.07 0.05 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 4 6 0.00 0.00 0.07 0.00 0.00 -0.07 0.05 0.00 0.00 5 1 -0.24 0.18 -0.40 0.24 -0.18 0.40 -0.08 0.07 -0.16 6 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.43 -0.16 0.00 7 1 0.24 -0.18 -0.40 -0.24 0.18 0.40 -0.08 0.07 0.16 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.21 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.21 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.43 -0.16 0.00 11 1 -0.24 0.18 -0.40 -0.24 0.18 -0.40 -0.08 0.07 -0.16 12 1 0.24 -0.18 -0.40 0.24 -0.18 -0.40 -0.08 0.07 0.16 28 29 30 AG AG BU Frequencies -- 3185.2251 3195.8689 3200.5494 Red. masses -- 1.0962 1.1000 1.0933 Frc consts -- 6.5529 6.6193 6.5982 IR Inten -- 0.0000 0.0000 69.0063 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 2 6 -0.04 -0.02 0.00 0.04 0.01 0.00 0.04 0.02 0.00 3 6 0.04 0.02 0.00 -0.04 -0.01 0.00 0.04 0.02 0.00 4 6 -0.04 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 5 1 0.07 -0.06 0.14 0.08 -0.07 0.16 -0.07 0.06 -0.14 6 1 0.38 0.14 0.00 0.42 0.16 0.00 -0.37 -0.14 0.00 7 1 0.07 -0.06 -0.14 0.08 -0.07 -0.16 -0.07 0.06 0.14 8 1 -0.47 -0.23 0.00 0.42 0.21 0.00 -0.48 -0.24 0.00 9 1 0.47 0.23 0.00 -0.42 -0.21 0.00 -0.48 -0.24 0.00 10 1 -0.38 -0.14 0.00 -0.42 -0.16 0.00 -0.37 -0.14 0.00 11 1 -0.07 0.06 -0.14 -0.08 0.07 -0.16 -0.07 0.06 -0.14 12 1 -0.07 0.06 0.14 -0.08 0.07 0.16 -0.07 0.06 0.14 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 52.243073 484.145703 514.054143 X -0.325390 0.945580 0.000000 Y 0.945580 0.325390 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.65790 0.17890 0.16849 Rotational constants (GHZ): 34.54508 3.72768 3.51080 Zero-point vibrational energy 290680.8 (Joules/Mol) 69.47439 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.44 315.17 357.32 412.34 732.93 (Kelvin) 1074.39 1304.73 1456.71 1466.96 1571.63 1593.84 1615.10 1734.27 1962.27 1970.83 2119.34 2120.01 2220.99 2221.69 2239.93 2248.84 2547.19 4451.94 4451.96 4559.26 4559.67 4581.07 4582.82 4598.14 4604.87 Zero-point correction= 0.110714 (Hartree/Particle) Thermal correction to Energy= 0.116182 Thermal correction to Enthalpy= 0.117126 Thermal correction to Gibbs Free Energy= 0.083933 Sum of electronic and zero-point Energies= -156.515209 Sum of electronic and thermal Energies= -156.509742 Sum of electronic and thermal Enthalpies= -156.508798 Sum of electronic and thermal Free Energies= -156.541990 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.905 18.002 69.859 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 22.701 Vibrational 71.128 12.040 9.165 Vibration 1 0.626 1.879 2.429 Vibration 2 0.647 1.812 1.967 Vibration 3 0.662 1.766 1.742 Vibration 4 0.684 1.699 1.494 Vibration 5 0.865 1.229 0.635 Q Log10(Q) Ln(Q) Total Bot 0.247388D-38 -38.606621 -88.895030 Total V=0 0.208160D+13 12.318397 28.364156 Vib (Bot) 0.734668D-50 -50.133909 -115.437592 Vib (Bot) 1 0.118111D+01 0.072291 0.166456 Vib (Bot) 2 0.903339D+00 -0.044149 -0.101657 Vib (Bot) 3 0.786497D+00 -0.104303 -0.240167 Vib (Bot) 4 0.668502D+00 -0.174897 -0.402715 Vib (Bot) 5 0.319929D+00 -0.494946 -1.139656 Vib (V=0) 0.618171D+01 0.791108 1.821594 Vib (V=0) 1 0.178258D+01 0.251050 0.578064 Vib (V=0) 2 0.153248D+01 0.185396 0.426889 Vib (V=0) 3 0.143197D+01 0.155935 0.359054 Vib (V=0) 4 0.133480D+01 0.125417 0.288783 Vib (V=0) 5 0.109359D+01 0.038856 0.089470 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164993D+08 7.217465 16.618827 Rotational 0.204091D+05 4.309823 9.923735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136612 0.000000000 0.000027613 2 6 -0.000309641 0.000000000 -0.000310559 3 6 0.000309641 0.000000000 0.000310559 4 6 -0.000136612 0.000000000 -0.000027613 5 1 0.000058326 0.000058784 0.000066455 6 1 0.000037449 0.000000000 -0.000047158 7 1 0.000058326 -0.000058784 0.000066455 8 1 -0.000042599 0.000000000 -0.000069613 9 1 0.000042599 0.000000000 0.000069613 10 1 -0.000037449 0.000000000 0.000047158 11 1 -0.000058326 -0.000058784 -0.000066455 12 1 -0.000058326 0.000058784 -0.000066455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310559 RMS 0.000116568 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000403573 RMS 0.000076467 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 --- 0.00218 0.00221 0.01567 0.02152 0.03207 Eigenvalues --- 0.06212 0.06332 0.06376 0.06384 0.11542 Eigenvalues --- 0.12443 0.13182 0.13319 0.14143 0.14794 Eigenvalues --- 0.15427 0.15760 0.18339 0.19324 0.33948 Eigenvalues --- 0.34362 0.34888 0.34930 0.35384 0.35536 Eigenvalues --- 0.35865 0.36132 0.36148 0.36336 0.63270 Angle between quadratic step and forces= 38.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043419 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.83D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83299 0.00006 0.00000 0.00004 0.00004 2.83303 R2 2.06689 -0.00005 0.00000 -0.00015 -0.00015 2.06674 R3 2.06994 0.00010 0.00000 0.00029 0.00029 2.07023 R4 2.06994 0.00010 0.00000 0.00029 0.00029 2.07023 R5 2.53161 0.00040 0.00000 0.00073 0.00073 2.53234 R6 2.06172 -0.00001 0.00000 -0.00002 -0.00002 2.06171 R7 2.83299 0.00006 0.00000 0.00004 0.00004 2.83303 R8 2.06172 -0.00001 0.00000 -0.00002 -0.00002 2.06171 R9 2.06994 0.00010 0.00000 0.00029 0.00029 2.07023 R10 2.06689 -0.00005 0.00000 -0.00015 -0.00015 2.06674 R11 2.06994 0.00010 0.00000 0.00029 0.00029 2.07023 A1 1.93673 -0.00006 0.00000 -0.00040 -0.00040 1.93633 A2 1.94137 0.00005 0.00000 0.00033 0.00033 1.94170 A3 1.94137 0.00005 0.00000 0.00033 0.00033 1.94170 A4 1.88673 0.00000 0.00000 0.00005 0.00005 1.88677 A5 1.88673 0.00000 0.00000 0.00005 0.00005 1.88677 A6 1.86822 -0.00005 0.00000 -0.00035 -0.00035 1.86787 A7 2.17580 0.00002 0.00000 -0.00009 -0.00009 2.17571 A8 2.03424 0.00008 0.00000 0.00078 0.00078 2.03502 A9 2.07315 -0.00009 0.00000 -0.00069 -0.00069 2.07246 A10 2.17580 0.00002 0.00000 -0.00009 -0.00009 2.17571 A11 2.07315 -0.00009 0.00000 -0.00069 -0.00069 2.07246 A12 2.03424 0.00008 0.00000 0.00078 0.00078 2.03502 A13 1.94137 0.00005 0.00000 0.00033 0.00033 1.94170 A14 1.93673 -0.00006 0.00000 -0.00040 -0.00040 1.93633 A15 1.94137 0.00005 0.00000 0.00033 0.00033 1.94170 A16 1.88673 0.00000 0.00000 0.00005 0.00005 1.88677 A17 1.86822 -0.00005 0.00000 -0.00035 -0.00035 1.86787 A18 1.88673 0.00000 0.00000 0.00005 0.00005 1.88677 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 2.10115 0.00000 0.00000 0.00001 0.00001 2.10116 D4 -1.04044 0.00000 0.00000 0.00001 0.00001 -1.04043 D5 -2.10115 0.00000 0.00000 -0.00001 -0.00001 -2.10116 D6 1.04044 0.00000 0.00000 -0.00001 -0.00001 1.04043 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -2.10115 0.00000 0.00000 -0.00001 -0.00001 -2.10116 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10115 0.00000 0.00000 0.00001 0.00001 2.10116 D14 1.04044 0.00000 0.00000 -0.00001 -0.00001 1.04043 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04044 0.00000 0.00000 0.00001 0.00001 -1.04043 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.001145 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-4.059063D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4992 -DE/DX = 0.0001 ! ! R2 R(1,10) 1.0937 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0954 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.0954 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.3397 -DE/DX = 0.0004 ! ! R6 R(2,9) 1.091 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4992 -DE/DX = 0.0001 ! ! R8 R(3,8) 1.091 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0954 -DE/DX = 0.0001 ! ! R10 R(4,6) 1.0937 -DE/DX = -0.0001 ! ! R11 R(4,7) 1.0954 -DE/DX = 0.0001 ! ! A1 A(2,1,10) 110.9666 -DE/DX = -0.0001 ! ! A2 A(2,1,11) 111.2324 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.2324 -DE/DX = 0.0 ! ! A4 A(10,1,11) 108.1014 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.1014 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.0412 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6643 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.5531 -DE/DX = 0.0001 ! ! A9 A(3,2,9) 118.7826 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 124.6643 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.7826 -DE/DX = -0.0001 ! ! A12 A(4,3,8) 116.5531 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 111.2324 -DE/DX = 0.0 ! ! A14 A(3,4,6) 110.9666 -DE/DX = -0.0001 ! ! A15 A(3,4,7) 111.2324 -DE/DX = 0.0 ! ! A16 A(5,4,6) 108.1014 -DE/DX = 0.0 ! ! A17 A(5,4,7) 107.0412 -DE/DX = 0.0 ! ! A18 A(6,4,7) 108.1014 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 120.3872 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) -59.6128 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -120.3872 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) 59.6128 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -120.3872 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 120.3872 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 59.6128 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) -59.6128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RMP2-FC\6-31G(d)\C4H8\ZDANOVSKAIA\06-Apr-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq\\trans-2-butene (C4H8)\\0,1\C,-0.006455565,-0.0000000037,0.00305 28055\C,0.0034254395,0.0000000045,1.5021713701\C,1.1103003949,0.000000 0075,2.2568521784\C,1.1201813994,0.0000000156,3.755970743\H,1.63925460 22,0.8807506593,4.1492460602\H,0.1014520741,0.0000000189,4.1540636465\ H,1.6392546003,-0.8807506248,4.1492460698\H,2.0830008048,0.0000000038, 1.7627157561\H,-0.9692749704,0.0000000082,1.9963077923\H,1.0122737603, -0.0000000069,-0.395040098\H,-0.5255287678,-0.8807506473,-0.3902225117 \H,-0.5255287659,0.8807506368,-0.3902225214\\Version=EM64L-G09RevD.01\ State=1-AG\HF=-156.1093952\MP2=-156.6259237\RMSD=1.972e-10\RMSF=1.166e 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61,-0.00004260,0.,-0.00006961,0.00003745,0.,-0.00004716,0.00005833,0.0 0005878,0.00006646,0.00005833,-0.00005878,0.00006646\\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 43.1 seconds. File lengths (MBytes): RWF= 274 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:09:37 2019.