Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-785.inp" -scrdir="/Users/pah111/Documents/Physical computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 809. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 24-Oct-2013 ****************************************** %chk=cis_butadiene_631Gd.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- cis-butadiene 6-31G(d) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73758 0.56667 0. H 1.19417 1.55397 0. C 1.53827 -0.50522 0. H 1.15055 -1.51922 0. H 2.61792 -0.40343 0. C -0.73758 0.56667 0. H -1.19417 1.55397 0. C -1.53827 -0.50522 0. H -2.61792 -0.40343 0. H -1.15055 -1.51922 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 estimate D2E/DX2 ! ! R2 R(1,3) 1.3379 estimate D2E/DX2 ! ! R3 R(1,6) 1.4752 estimate D2E/DX2 ! ! R4 R(3,4) 1.0856 estimate D2E/DX2 ! ! R5 R(3,5) 1.0844 estimate D2E/DX2 ! ! R6 R(6,7) 1.0878 estimate D2E/DX2 ! ! R7 R(6,8) 1.3379 estimate D2E/DX2 ! ! R8 R(8,9) 1.0844 estimate D2E/DX2 ! ! R9 R(8,10) 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.422 estimate D2E/DX2 ! ! A2 A(2,1,6) 114.8189 estimate D2E/DX2 ! ! A3 A(3,1,6) 126.7591 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.3159 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.3732 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3109 estimate D2E/DX2 ! ! A7 A(1,6,7) 114.8189 estimate D2E/DX2 ! ! A8 A(1,6,8) 126.7591 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.422 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.3732 estimate D2E/DX2 ! ! A11 A(6,8,10) 122.3159 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.3109 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0001 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -179.9999 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -179.9999 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0002 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 180.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 0.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 0.0001 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737584 0.566669 0.000001 2 1 0 1.194175 1.553965 0.000002 3 6 0 1.538266 -0.505221 0.000000 4 1 0 1.150549 -1.519222 -0.000002 5 1 0 2.617921 -0.403432 0.000001 6 6 0 -0.737584 0.566669 -0.000001 7 1 0 -1.194175 1.553965 -0.000002 8 6 0 -1.538266 -0.505221 0.000000 9 1 0 -2.617921 -0.403432 -0.000001 10 1 0 -1.150549 -1.519222 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087763 0.000000 3 C 1.337924 2.087737 0.000000 4 H 2.126378 3.073497 1.085598 0.000000 5 H 2.115836 2.420425 1.084443 1.843412 0.000000 6 C 1.475168 2.169435 2.515639 2.813536 3.492923 7 H 2.169435 2.388350 3.421473 3.865515 4.285263 8 C 2.515639 3.421473 3.076532 2.873660 4.157433 9 H 3.492923 4.285263 4.157433 3.930185 5.235842 10 H 2.813536 3.865515 2.873660 2.301098 3.930185 6 7 8 9 10 6 C 0.000000 7 H 1.087763 0.000000 8 C 1.337924 2.087737 0.000000 9 H 2.115836 2.420425 1.084443 0.000000 10 H 2.126378 3.073497 1.085598 1.843412 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 0.737584 0.566669 2 1 0 0.000001 1.194175 1.553965 3 6 0 -0.000001 1.538266 -0.505221 4 1 0 -0.000003 1.150549 -1.519222 5 1 0 0.000000 2.617921 -0.403432 6 6 0 -0.000001 -0.737584 0.566669 7 1 0 -0.000001 -1.194175 1.553965 8 6 0 0.000001 -1.538266 -0.505221 9 1 0 0.000000 -2.617921 -0.403432 10 1 0 0.000003 -1.150549 -1.519222 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3506337 5.6654320 4.4773567 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.5950045511 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.00D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985896319 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19162 -10.19132 -10.18207 -10.18206 -0.79852 Alpha occ. eigenvalues -- -0.72482 -0.61807 -0.52696 -0.48798 -0.43684 Alpha occ. eigenvalues -- -0.41624 -0.36066 -0.34741 -0.31703 -0.22752 Alpha virt. eigenvalues -- -0.02943 0.09620 0.10213 0.11461 0.15395 Alpha virt. eigenvalues -- 0.19264 0.20286 0.21002 0.30693 0.34034 Alpha virt. eigenvalues -- 0.43337 0.46725 0.52731 0.53382 0.58544 Alpha virt. eigenvalues -- 0.59578 0.62623 0.64095 0.67854 0.69040 Alpha virt. eigenvalues -- 0.69286 0.83484 0.86103 0.88240 0.89474 Alpha virt. eigenvalues -- 0.93402 0.95595 0.98902 1.05789 1.07706 Alpha virt. eigenvalues -- 1.18309 1.23805 1.34169 1.45751 1.48332 Alpha virt. eigenvalues -- 1.52061 1.65537 1.75286 1.77613 1.88320 Alpha virt. eigenvalues -- 1.96251 2.00976 2.10795 2.16480 2.22213 Alpha virt. eigenvalues -- 2.25200 2.28222 2.54471 2.54724 2.55413 Alpha virt. eigenvalues -- 2.62641 2.86663 3.07600 4.06754 4.14999 Alpha virt. eigenvalues -- 4.20021 4.48036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.753063 0.364501 0.655174 -0.030842 -0.020646 0.446696 2 H 0.364501 0.612518 -0.057697 0.006050 -0.008227 -0.043755 3 C 0.655174 -0.057697 5.055944 0.364684 0.365018 -0.038374 4 H -0.030842 0.006050 0.364684 0.566677 -0.043180 -0.012974 5 H -0.020646 -0.008227 0.365018 -0.043180 0.558427 0.004462 6 C 0.446696 -0.043755 -0.038374 -0.012974 0.004462 4.753063 7 H -0.043755 -0.006766 0.006488 0.000022 -0.000167 0.364501 8 C -0.038374 0.006488 -0.021910 0.005353 0.000095 0.655174 9 H 0.004462 -0.000167 0.000095 -0.000109 0.000001 -0.020646 10 H -0.012974 0.000022 0.005353 0.003597 -0.000109 -0.030842 7 8 9 10 1 C -0.043755 -0.038374 0.004462 -0.012974 2 H -0.006766 0.006488 -0.000167 0.000022 3 C 0.006488 -0.021910 0.000095 0.005353 4 H 0.000022 0.005353 -0.000109 0.003597 5 H -0.000167 0.000095 0.000001 -0.000109 6 C 0.364501 0.655174 -0.020646 -0.030842 7 H 0.612518 -0.057697 -0.008227 0.006050 8 C -0.057697 5.055944 0.365018 0.364684 9 H -0.008227 0.365018 0.558427 -0.043180 10 H 0.006050 0.364684 -0.043180 0.566677 Mulliken charges: 1 1 C -0.077305 2 H 0.127032 3 C -0.334775 4 H 0.140721 5 H 0.144327 6 C -0.077305 7 H 0.127032 8 C -0.334775 9 H 0.144327 10 H 0.140721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049727 3 C -0.049727 6 C 0.049727 8 C -0.049727 Electronic spatial extent (au): = 307.2324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0877 Tot= 0.0877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.8847 YY= -22.7609 ZZ= -22.4407 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5226 YY= 1.6012 ZZ= 1.9214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3839 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2086 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0613 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.8807 YYYY= -262.0357 ZZZZ= -95.6115 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.6496 XXZZ= -23.0477 YYZZ= -63.7676 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.045950045511D+02 E-N=-5.696571289505D+02 KE= 1.544132598838D+02 Symmetry A KE= 7.840198316456D+01 Symmetry B KE= 7.601127671920D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003950203 0.000223544 -0.000000139 2 1 0.000966317 0.000846162 0.000000043 3 6 0.001109576 -0.000225868 0.000000011 4 1 -0.000138691 -0.001083546 -0.000000001 5 1 0.000989535 0.000239708 0.000000013 6 6 0.003950203 0.000223544 0.000000139 7 1 -0.000966317 0.000846162 -0.000000043 8 6 -0.001109576 -0.000225868 -0.000000011 9 1 -0.000989535 0.000239708 -0.000000013 10 1 0.000138691 -0.001083546 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950203 RMS 0.001178020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030221 RMS 0.000912807 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01094 0.02031 0.02031 0.02910 0.02910 Eigenvalues --- 0.02910 0.02910 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.35072 0.35072 0.35129 0.35326 0.35326 Eigenvalues --- 0.35463 0.35463 0.57673 0.57673 RFO step: Lambda=-9.11139887D-05 EMin= 1.09442719D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01255458 RMS(Int)= 0.00004219 Iteration 2 RMS(Cart)= 0.00007477 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.95D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00117 0.00000 0.00335 0.00335 2.05892 R2 2.52831 0.00203 0.00000 0.00352 0.00352 2.53183 R3 2.78766 -0.00102 0.00000 -0.00291 -0.00291 2.78475 R4 2.05148 0.00106 0.00000 0.00300 0.00300 2.05449 R5 2.04930 0.00101 0.00000 0.00284 0.00284 2.05214 R6 2.05557 0.00117 0.00000 0.00335 0.00335 2.05892 R7 2.52831 0.00203 0.00000 0.00352 0.00352 2.53183 R8 2.04930 0.00101 0.00000 0.00284 0.00284 2.05214 R9 2.05148 0.00106 0.00000 0.00300 0.00300 2.05449 A1 2.06685 -0.00142 0.00000 -0.00735 -0.00735 2.05950 A2 2.00397 -0.00034 0.00000 -0.00065 -0.00065 2.00332 A3 2.21236 0.00176 0.00000 0.00801 0.00801 2.22037 A4 2.13482 0.00045 0.00000 0.00282 0.00282 2.13764 A5 2.11836 -0.00038 0.00000 -0.00234 -0.00234 2.11602 A6 2.03001 -0.00008 0.00000 -0.00048 -0.00048 2.02953 A7 2.00397 -0.00034 0.00000 -0.00065 -0.00065 2.00332 A8 2.21236 0.00176 0.00000 0.00801 0.00801 2.22037 A9 2.06685 -0.00142 0.00000 -0.00735 -0.00735 2.05950 A10 2.11836 -0.00038 0.00000 -0.00234 -0.00234 2.11602 A11 2.13482 0.00045 0.00000 0.00282 0.00282 2.13764 A12 2.03001 -0.00008 0.00000 -0.00048 -0.00048 2.02953 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.002030 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.036586 0.001800 NO RMS Displacement 0.012608 0.001200 NO Predicted change in Energy=-4.557314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736813 0.562172 0.000001 2 1 0 1.193502 1.551373 0.000003 3 6 0 1.547177 -0.504757 0.000000 4 1 0 1.169909 -1.524387 -0.000002 5 1 0 2.627216 -0.391643 0.000001 6 6 0 -0.736813 0.562172 -0.000001 7 1 0 -1.193502 1.551373 -0.000003 8 6 0 -1.547177 -0.504757 0.000000 9 1 0 -2.627216 -0.391643 -0.000001 10 1 0 -1.169909 -1.524387 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089533 0.000000 3 C 1.339786 2.086326 0.000000 4 H 2.131033 3.075851 1.087188 0.000000 5 H 2.117401 2.414715 1.085946 1.845766 0.000000 6 C 1.473627 2.169018 2.520903 2.826539 3.496635 7 H 2.169018 2.387005 3.426222 3.878919 4.286397 8 C 2.520903 3.426222 3.094354 2.902104 4.175925 9 H 3.496635 4.286397 4.175925 3.962483 5.254432 10 H 2.826539 3.878919 2.902104 2.339819 3.962483 6 7 8 9 10 6 C 0.000000 7 H 1.089533 0.000000 8 C 1.339786 2.086326 0.000000 9 H 2.117401 2.414715 1.085946 0.000000 10 H 2.131033 3.075851 1.087188 1.845766 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 0.736813 0.563517 2 1 0 0.000002 1.193502 1.552717 3 6 0 -0.000001 1.547177 -0.503412 4 1 0 -0.000003 1.169909 -1.523043 5 1 0 0.000001 2.627216 -0.390299 6 6 0 -0.000001 -0.736813 0.563517 7 1 0 -0.000002 -1.193502 1.552717 8 6 0 0.000001 -1.547177 -0.503412 9 1 0 -0.000001 -2.627216 -0.390299 10 1 0 0.000003 -1.169909 -1.523043 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4724193 5.6139401 4.4503904 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4188569107 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.03D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "cis_butadiene_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=5223762. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.985946119 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001341187 -0.000041660 0.000000036 2 1 0.000155109 -0.000011566 -0.000000005 3 6 0.000063145 -0.000012199 0.000000009 4 1 -0.000004558 -0.000037327 -0.000000009 5 1 -0.000073827 0.000102752 -0.000000009 6 6 0.001341187 -0.000041660 -0.000000036 7 1 -0.000155109 -0.000011566 0.000000005 8 6 -0.000063145 -0.000012199 -0.000000009 9 1 0.000073827 0.000102752 0.000000009 10 1 0.000004558 -0.000037327 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341187 RMS 0.000350834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201318 RMS 0.000224028 Search for a local minimum. Step number 2 out of a maximum of 43 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 DE= -4.98D-05 DEPred=-4.56D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6474D-02 Trust test= 1.09D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01094 0.02027 0.02027 0.02910 0.02910 Eigenvalues --- 0.02910 0.02910 0.14493 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.21090 0.22000 Eigenvalues --- 0.32037 0.35072 0.35182 0.35326 0.35397 Eigenvalues --- 0.35463 0.38625 0.57673 0.59915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.18815395D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10744 -0.10744 Iteration 1 RMS(Cart)= 0.00159470 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.73D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 0.00005 0.00036 0.00001 0.00037 2.05929 R2 2.53183 -0.00005 0.00038 -0.00027 0.00011 2.53194 R3 2.78475 -0.00120 -0.00031 -0.00365 -0.00396 2.78079 R4 2.05449 0.00004 0.00032 -0.00003 0.00029 2.05478 R5 2.05214 -0.00006 0.00031 -0.00033 -0.00003 2.05211 R6 2.05892 0.00005 0.00036 0.00001 0.00037 2.05929 R7 2.53183 -0.00005 0.00038 -0.00027 0.00011 2.53194 R8 2.05214 -0.00006 0.00031 -0.00033 -0.00003 2.05211 R9 2.05449 0.00004 0.00032 -0.00003 0.00029 2.05478 A1 2.05950 -0.00020 -0.00079 -0.00093 -0.00172 2.05778 A2 2.00332 0.00010 -0.00007 0.00083 0.00076 2.00407 A3 2.22037 0.00010 0.00086 0.00010 0.00096 2.22133 A4 2.13764 0.00009 0.00030 0.00047 0.00077 2.13841 A5 2.11602 -0.00016 -0.00025 -0.00097 -0.00122 2.11480 A6 2.02953 0.00007 -0.00005 0.00050 0.00045 2.02998 A7 2.00332 0.00010 -0.00007 0.00083 0.00076 2.00407 A8 2.22037 0.00010 0.00086 0.00010 0.00096 2.22133 A9 2.05950 -0.00020 -0.00079 -0.00093 -0.00172 2.05778 A10 2.11602 -0.00016 -0.00025 -0.00097 -0.00122 2.11480 A11 2.13764 0.00009 0.00030 0.00047 0.00077 2.13841 A12 2.02953 0.00007 -0.00005 0.00050 0.00045 2.02998 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.004486 0.001800 NO RMS Displacement 0.001595 0.001200 NO Predicted change in Energy=-3.206227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735765 0.561454 0.000001 2 1 0 1.193286 1.550487 0.000003 3 6 0 1.547192 -0.504741 0.000000 4 1 0 1.171640 -1.525171 -0.000003 5 1 0 2.626968 -0.389270 0.000001 6 6 0 -0.735765 0.561454 -0.000001 7 1 0 -1.193286 1.550487 -0.000003 8 6 0 -1.547192 -0.504741 0.000000 9 1 0 -2.626968 -0.389270 -0.000001 10 1 0 -1.171640 -1.525171 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089731 0.000000 3 C 1.339845 2.085477 0.000000 4 H 2.131664 3.075735 1.087344 0.000000 5 H 2.116724 2.412074 1.085932 1.846145 0.000000 6 C 1.471530 2.167816 2.519656 2.827047 3.494545 7 H 2.167816 2.386571 3.425520 3.879761 4.284506 8 C 2.519656 3.425520 3.094384 2.904019 4.175757 9 H 3.494545 4.284506 4.175757 3.964807 5.253936 10 H 2.827047 3.879761 2.904019 2.343280 3.964807 6 7 8 9 10 6 C 0.000000 7 H 1.089731 0.000000 8 C 1.339845 2.085477 0.000000 9 H 2.116724 2.412074 1.085932 0.000000 10 H 2.131664 3.075735 1.087344 1.846145 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 0.735765 0.563032 2 1 0 0.000003 1.193286 1.552066 3 6 0 -0.000001 1.547192 -0.503163 4 1 0 -0.000003 1.171640 -1.523592 5 1 0 0.000001 2.626968 -0.387691 6 6 0 -0.000001 -0.735765 0.563032 7 1 0 -0.000003 -1.193286 1.552066 8 6 0 0.000001 -1.547192 -0.503163 9 1 0 -0.000001 -2.626968 -0.387691 10 1 0 0.000003 -1.171640 -1.523592 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4941944 5.6159011 4.4525579 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 36 symmetry adapted cartesian basis functions of B symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4442209013 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 2.03D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "cis_butadiene_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5223762. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.985949525 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112757 0.000098506 -0.000000005 2 1 0.000032488 -0.000070749 0.000000009 3 6 0.000083677 -0.000109306 -0.000000018 4 1 0.000017085 0.000075044 0.000000001 5 1 -0.000056803 0.000006505 0.000000008 6 6 0.000112757 0.000098506 0.000000005 7 1 -0.000032488 -0.000070749 -0.000000009 8 6 -0.000083677 -0.000109306 0.000000018 9 1 0.000056803 0.000006505 -0.000000008 10 1 -0.000017085 0.000075044 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112757 RMS 0.000061439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076327 RMS 0.000036832 Search for a local minimum. Step number 3 out of a maximum of 43 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= -3.41D-06 DEPred=-3.21D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-03 DXNew= 5.0454D-01 1.6343D-02 Trust test= 1.06D+00 RLast= 5.45D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01094 0.02026 0.02026 0.02910 0.02910 Eigenvalues --- 0.02910 0.02910 0.12744 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16134 0.21711 0.22000 Eigenvalues --- 0.34026 0.35072 0.35269 0.35326 0.35463 Eigenvalues --- 0.35562 0.37515 0.57673 0.60106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-9.00595048D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06953 -0.07280 0.00327 Iteration 1 RMS(Cart)= 0.00022379 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.34D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 -0.00005 0.00001 -0.00014 -0.00012 2.05917 R2 2.53194 0.00005 0.00000 0.00012 0.00011 2.53206 R3 2.78079 -0.00004 -0.00027 0.00004 -0.00023 2.78056 R4 2.05478 -0.00008 0.00001 -0.00022 -0.00020 2.05458 R5 2.05211 -0.00006 -0.00001 -0.00014 -0.00015 2.05196 R6 2.05929 -0.00005 0.00001 -0.00014 -0.00012 2.05917 R7 2.53194 0.00005 0.00000 0.00012 0.00011 2.53206 R8 2.05211 -0.00006 -0.00001 -0.00014 -0.00015 2.05196 R9 2.05478 -0.00008 0.00001 -0.00022 -0.00020 2.05458 A1 2.05778 -0.00006 -0.00010 -0.00038 -0.00048 2.05730 A2 2.00407 0.00006 0.00005 0.00038 0.00044 2.00451 A3 2.22133 -0.00001 0.00004 0.00000 0.00004 2.22137 A4 2.13841 0.00000 0.00004 -0.00004 0.00000 2.13841 A5 2.11480 -0.00001 -0.00008 -0.00004 -0.00011 2.11468 A6 2.02998 0.00002 0.00003 0.00008 0.00011 2.03009 A7 2.00407 0.00006 0.00005 0.00038 0.00044 2.00451 A8 2.22133 -0.00001 0.00004 0.00000 0.00004 2.22137 A9 2.05778 -0.00006 -0.00010 -0.00038 -0.00048 2.05730 A10 2.11480 -0.00001 -0.00008 -0.00004 -0.00011 2.11468 A11 2.13841 0.00000 0.00004 -0.00004 0.00000 2.13841 A12 2.02998 0.00002 0.00003 0.00008 0.00011 2.03009 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000650 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-9.757859D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3398 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4715 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0873 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.0859 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0897 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3398 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0859 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.0873 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 117.9021 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 114.8249 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 127.2729 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.5218 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1689 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3094 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.8249 -DE/DX = 0.0001 ! ! A8 A(1,6,8) 127.2729 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.9021 -DE/DX = -0.0001 ! ! A10 A(6,8,9) 121.1689 -DE/DX = 0.0 ! ! A11 A(6,8,10) 122.5218 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3094 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -179.9998 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.9998 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -180.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735765 0.561454 0.000001 2 1 0 1.193286 1.550487 0.000003 3 6 0 1.547192 -0.504741 0.000000 4 1 0 1.171640 -1.525171 -0.000003 5 1 0 2.626968 -0.389270 0.000001 6 6 0 -0.735765 0.561454 -0.000001 7 1 0 -1.193286 1.550487 -0.000003 8 6 0 -1.547192 -0.504741 0.000000 9 1 0 -2.626968 -0.389270 -0.000001 10 1 0 -1.171640 -1.525171 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089731 0.000000 3 C 1.339845 2.085477 0.000000 4 H 2.131664 3.075735 1.087344 0.000000 5 H 2.116724 2.412074 1.085932 1.846145 0.000000 6 C 1.471530 2.167816 2.519656 2.827047 3.494545 7 H 2.167816 2.386571 3.425520 3.879761 4.284506 8 C 2.519656 3.425520 3.094384 2.904019 4.175757 9 H 3.494545 4.284506 4.175757 3.964807 5.253936 10 H 2.827047 3.879761 2.904019 2.343280 3.964807 6 7 8 9 10 6 C 0.000000 7 H 1.089731 0.000000 8 C 1.339845 2.085477 0.000000 9 H 2.116724 2.412074 1.085932 0.000000 10 H 2.131664 3.075735 1.087344 1.846145 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000001 0.735765 0.563032 2 1 0 0.000003 1.193286 1.552066 3 6 0 -0.000001 1.547192 -0.503163 4 1 0 -0.000003 1.171640 -1.523592 5 1 0 0.000001 2.626968 -0.387691 6 6 0 -0.000001 -0.735765 0.563032 7 1 0 -0.000003 -1.193286 1.552066 8 6 0 0.000001 -1.547192 -0.503163 9 1 0 -0.000001 -2.626968 -0.387691 10 1 0 0.000003 -1.171640 -1.523592 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4941944 5.6159011 4.4525579 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19202 -10.19171 -10.18284 -10.18283 -0.79823 Alpha occ. eigenvalues -- -0.72473 -0.61822 -0.52660 -0.48751 -0.43658 Alpha occ. eigenvalues -- -0.41617 -0.35980 -0.34779 -0.31707 -0.22736 Alpha virt. eigenvalues -- -0.03013 0.09642 0.10080 0.11469 0.15313 Alpha virt. eigenvalues -- 0.19203 0.20157 0.21002 0.30628 0.34054 Alpha virt. eigenvalues -- 0.43247 0.46727 0.52743 0.53218 0.58668 Alpha virt. eigenvalues -- 0.59538 0.62697 0.64104 0.67725 0.68961 Alpha virt. eigenvalues -- 0.69326 0.83370 0.86037 0.88100 0.89344 Alpha virt. eigenvalues -- 0.93008 0.95610 0.98670 1.05514 1.07754 Alpha virt. eigenvalues -- 1.18334 1.23843 1.34037 1.45811 1.48264 Alpha virt. eigenvalues -- 1.52120 1.65584 1.75247 1.77694 1.87983 Alpha virt. eigenvalues -- 1.96075 2.00780 2.10503 2.16307 2.21975 Alpha virt. eigenvalues -- 2.25178 2.27879 2.54158 2.55002 2.55369 Alpha virt. eigenvalues -- 2.62120 2.86559 3.07912 4.06611 4.14857 Alpha virt. eigenvalues -- 4.20067 4.48267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.753004 0.364273 0.653713 -0.030971 -0.020409 0.448093 2 H 0.364273 0.612922 -0.057718 0.006016 -0.008376 -0.043436 3 C 0.653713 -0.057718 5.057263 0.364821 0.364725 -0.038783 4 H -0.030971 0.006016 0.364821 0.566520 -0.043077 -0.012444 5 H -0.020409 -0.008376 0.364725 -0.043077 0.558550 0.004445 6 C 0.448093 -0.043436 -0.038783 -0.012444 0.004445 4.753004 7 H -0.043436 -0.006895 0.006465 0.000017 -0.000167 0.364273 8 C -0.038783 0.006465 -0.021266 0.005188 0.000081 0.653713 9 H 0.004445 -0.000167 0.000081 -0.000102 0.000001 -0.020409 10 H -0.012444 0.000017 0.005188 0.003282 -0.000102 -0.030971 7 8 9 10 1 C -0.043436 -0.038783 0.004445 -0.012444 2 H -0.006895 0.006465 -0.000167 0.000017 3 C 0.006465 -0.021266 0.000081 0.005188 4 H 0.000017 0.005188 -0.000102 0.003282 5 H -0.000167 0.000081 0.000001 -0.000102 6 C 0.364273 0.653713 -0.020409 -0.030971 7 H 0.612922 -0.057718 -0.008376 0.006016 8 C -0.057718 5.057263 0.364725 0.364821 9 H -0.008376 0.364725 0.558550 -0.043077 10 H 0.006016 0.364821 -0.043077 0.566520 Mulliken charges: 1 1 C -0.077487 2 H 0.126899 3 C -0.334490 4 H 0.140750 5 H 0.144328 6 C -0.077487 7 H 0.126899 8 C -0.334490 9 H 0.144328 10 H 0.140750 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049412 3 C -0.049412 6 C 0.049412 8 C -0.049412 Electronic spatial extent (au): = 308.6797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0852 Tot= 0.0852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9025 YY= -22.7361 ZZ= -22.4603 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5362 YY= 1.6302 ZZ= 1.9060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2951 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2106 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1106 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9119 YYYY= -264.2498 ZZZZ= -95.2266 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1350 XXZZ= -23.0025 YYZZ= -64.1271 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.044442209013D+02 E-N=-5.693380201395D+02 KE= 1.543934932769D+02 Symmetry A KE= 7.840305028895D+01 Symmetry B KE= 7.599044298797D+01 1\1\GINC-DYN1212-221\FOpt\RB3LYP\6-31G(d)\C4H6\PAH111\24-Oct-2013\0\\# opt b3lyp/6-31g(d) geom=connectivity\\cis-butadiene 6-31G(d)\\0,1\C,0 .7357651138,0.5614536007,0.0000008878\H,1.1932855772,1.5504874458,0.00 00031275\C,1.5471921789,-0.5047414546,-0.0000003148\H,1.1716399128,-1. 5251710512,-0.0000031879\H,2.6269677693,-0.3892695408,0.0000012149\C,- 0.7357651138,0.5614536007,-0.0000008878\H,-1.1932855772,1.5504874458,- 0.0000031275\C,-1.5471921789,-0.5047414546,0.0000003148\H,-2.626967769 3,-0.3892695408,-0.0000012149\H,-1.1716399128,-1.5251710512,0.00000318 79\\Version=EM64M-G09RevD.01\State=1-A\HF=-155.9859495\RMSD=4.756e-09\ RMSF=6.144e-05\Dipole=0.,0.0335161,0.\Quadrupole=1.2120072,1.4170979,- 2.6291051,0.,0.000004,0.\PG=C02 [X(C4H6)]\\@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 38.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:43:23 2013.