Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5440. 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: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\downloads\Cis_Butadiene_bent.chk Default route: MaxDisk=10GB -------------------------------------- # 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_bent ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.24997 1.52525 0.49348 H 0.1662 1.23707 1.45566 H -0.65648 2.52969 0.41849 C -0.24997 0.69127 -0.5543 H -0.6308 1.05502 -1.50928 C 0.24997 -0.69127 -0.5543 H 0.6308 -1.05502 -1.50928 C 0.24997 -1.52525 0.49348 H -0.1662 -1.23707 1.45566 H 0.65648 -2.52969 0.41849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 estimate D2E/DX2 ! ! R2 R(1,3) 1.0862 estimate D2E/DX2 ! ! R3 R(1,4) 1.3392 estimate D2E/DX2 ! ! R4 R(4,5) 1.0906 estimate D2E/DX2 ! ! R5 R(4,6) 1.4701 estimate D2E/DX2 ! ! R6 R(6,7) 1.0906 estimate D2E/DX2 ! ! R7 R(6,8) 1.3392 estimate D2E/DX2 ! ! R8 R(8,9) 1.0872 estimate D2E/DX2 ! ! R9 R(8,10) 1.0862 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.7104 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8271 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.4585 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.5167 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.8489 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.6211 estimate D2E/DX2 ! ! A7 A(4,6,7) 115.6211 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.8489 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.5167 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.8271 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.4585 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.7104 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -176.6394 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.972 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 2.6075 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -178.7811 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -151.062 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.2911 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 27.5848 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -151.062 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 1.972 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -178.7811 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -176.6394 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 2.6075 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 -0.249970 1.525252 0.493482 2 1 0 0.166199 1.237073 1.455662 3 1 0 -0.656484 2.529689 0.418489 4 6 0 -0.249970 0.691266 -0.554295 5 1 0 -0.630796 1.055020 -1.509275 6 6 0 0.249970 -0.691266 -0.554295 7 1 0 0.630796 -1.055020 -1.509275 8 6 0 0.249970 -1.525252 0.493482 9 1 0 -0.166199 -1.237073 1.455662 10 1 0 0.656484 -2.529689 0.418489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087214 0.000000 3 H 1.086173 1.850241 0.000000 4 C 1.339167 2.123918 2.119283 0.000000 5 H 2.092172 3.075581 2.427258 1.090565 0.000000 6 C 2.502145 2.786653 3.484612 1.470148 2.176523 7 H 3.382985 3.776293 4.268899 2.176523 2.458431 8 C 3.091200 2.926303 4.155698 2.502145 3.382985 9 H 2.926303 2.496375 3.937588 2.786653 3.776293 10 H 4.155698 3.937588 5.226968 3.484612 4.268899 6 7 8 9 10 6 C 0.000000 7 H 1.090565 0.000000 8 C 1.339167 2.092172 0.000000 9 H 2.123918 3.075581 1.087214 0.000000 10 H 2.119283 2.427258 1.086173 1.850241 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 0.249970 1.525252 -0.493482 2 1 0 -0.166199 1.237073 -1.455662 3 1 0 0.656484 2.529689 -0.418489 4 6 0 0.249970 0.691266 0.554295 5 1 0 0.630796 1.055020 1.509275 6 6 0 -0.249970 -0.691266 0.554295 7 1 0 -0.630796 -1.055020 1.509275 8 6 0 -0.249970 -1.525252 -0.493482 9 1 0 0.166199 -1.237073 -1.455662 10 1 0 -0.656484 -2.529689 -0.418489 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5109239 5.5994881 4.5281221 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 104.6018355194 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= 2.42D-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) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (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) = -155.986483130 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0103 ********************************************************************** 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) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19209 -10.19177 -10.18238 -10.18238 -0.79918 Alpha occ. eigenvalues -- -0.72407 -0.61593 -0.52767 -0.48630 -0.43323 Alpha occ. eigenvalues -- -0.42103 -0.36649 -0.34621 -0.30646 -0.23116 Alpha virt. eigenvalues -- -0.02279 0.07813 0.10962 0.12617 0.15052 Alpha virt. eigenvalues -- 0.17859 0.19164 0.21236 0.31485 0.33945 Alpha virt. eigenvalues -- 0.40629 0.47812 0.53658 0.53660 0.57676 Alpha virt. eigenvalues -- 0.58840 0.63466 0.65096 0.67630 0.68810 Alpha virt. eigenvalues -- 0.68898 0.83963 0.85452 0.87346 0.89352 Alpha virt. eigenvalues -- 0.93729 0.95489 0.96272 0.97010 1.08792 Alpha virt. eigenvalues -- 1.16187 1.23210 1.26393 1.50610 1.50677 Alpha virt. eigenvalues -- 1.51675 1.65530 1.75903 1.78409 1.90271 Alpha virt. eigenvalues -- 1.96175 2.00437 2.10564 2.12771 2.21909 Alpha virt. eigenvalues -- 2.25628 2.33141 2.48114 2.51908 2.58992 Alpha virt. eigenvalues -- 2.67207 2.84722 3.04567 4.08053 4.13620 Alpha virt. eigenvalues -- 4.21521 4.45700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035276 0.367144 0.363226 0.662830 -0.052225 -0.039520 2 H 0.367144 0.563144 -0.042044 -0.033873 0.006014 -0.011214 3 H 0.363226 -0.042044 0.562625 -0.023066 -0.007759 0.004694 4 C 0.662830 -0.033873 -0.023066 4.771799 0.362327 0.436581 5 H -0.052225 0.006014 -0.007759 0.362327 0.606093 -0.045746 6 C -0.039520 -0.011214 0.004694 0.436581 -0.045746 4.771799 7 H 0.005276 0.000079 -0.000172 -0.045746 -0.004008 0.362327 8 C -0.016960 0.005612 0.000121 -0.039520 0.005276 0.662830 9 H 0.005612 0.002272 -0.000117 -0.011214 0.000079 -0.033873 10 H 0.000121 -0.000117 0.000002 0.004694 -0.000172 -0.023066 7 8 9 10 1 C 0.005276 -0.016960 0.005612 0.000121 2 H 0.000079 0.005612 0.002272 -0.000117 3 H -0.000172 0.000121 -0.000117 0.000002 4 C -0.045746 -0.039520 -0.011214 0.004694 5 H -0.004008 0.005276 0.000079 -0.000172 6 C 0.362327 0.662830 -0.033873 -0.023066 7 H 0.606093 -0.052225 0.006014 -0.007759 8 C -0.052225 5.035276 0.367144 0.363226 9 H 0.006014 0.367144 0.563144 -0.042044 10 H -0.007759 0.363226 -0.042044 0.562625 Mulliken charges: 1 1 C -0.330780 2 H 0.142983 3 H 0.142489 4 C -0.084813 5 H 0.130121 6 C -0.084813 7 H 0.130121 8 C -0.330780 9 H 0.142983 10 H 0.142489 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045308 4 C 0.045308 6 C 0.045308 8 C -0.045308 Electronic spatial extent (au): = 306.8678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1205 Tot= 0.1205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9689 YY= -23.3959 ZZ= -22.7855 XY= 1.5249 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5855 YY= 0.9875 ZZ= 1.5979 XY= 1.5249 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6237 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7524 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9985 XYZ= 1.3153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.7086 YYYY= -260.4602 ZZZZ= -93.0241 XXXY= -27.7232 XXXZ= 0.0000 YYYX= -14.4150 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4585 XXZZ= -23.7299 YYZZ= -61.7018 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2727 N-N= 1.046018355194D+02 E-N=-5.696613877095D+02 KE= 1.543938627803D+02 Symmetry A KE= 7.843342322920D+01 Symmetry B KE= 7.596043955114D+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 0.000003265 0.000013179 -0.000012478 2 1 0.000006382 -0.000071868 0.000014451 3 1 -0.000000757 0.000002799 0.000000511 4 6 0.000010699 0.000045692 0.000005122 5 1 -0.000004618 0.000001501 -0.000007606 6 6 -0.000010699 -0.000045692 0.000005122 7 1 0.000004618 -0.000001501 -0.000007606 8 6 -0.000003265 -0.000013179 -0.000012478 9 1 -0.000006382 0.000071868 0.000014451 10 1 0.000000757 -0.000002799 0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071868 RMS 0.000023199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144291 RMS 0.000052988 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 --- 0.01161 0.02051 0.02051 0.02893 0.02893 Eigenvalues --- 0.02894 0.02894 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.34747 0.34747 0.35137 0.35137 0.35259 Eigenvalues --- 0.35259 0.35723 0.57392 0.57392 RFO step: Lambda=-7.59846357D-07 EMin= 1.16083400D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00197672 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.52D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05454 0.00003 0.00000 0.00009 0.00009 2.05463 R2 2.05257 0.00000 0.00000 0.00001 0.00001 2.05258 R3 2.53066 -0.00003 0.00000 -0.00006 -0.00006 2.53060 R4 2.06087 0.00001 0.00000 0.00003 0.00003 2.06090 R5 2.77818 -0.00001 0.00000 -0.00003 -0.00003 2.77815 R6 2.06087 0.00001 0.00000 0.00003 0.00003 2.06090 R7 2.53066 -0.00003 0.00000 -0.00006 -0.00006 2.53060 R8 2.05454 0.00003 0.00000 0.00009 0.00009 2.05463 R9 2.05257 0.00000 0.00000 0.00001 0.00001 2.05258 A1 2.03698 0.00004 0.00000 0.00026 0.00026 2.03724 A2 2.12628 -0.00008 0.00000 -0.00050 -0.00050 2.12579 A3 2.11985 0.00004 0.00000 0.00024 0.00024 2.12009 A4 2.06851 0.00007 0.00000 0.00035 0.00035 2.06886 A5 2.19648 -0.00014 0.00000 -0.00065 -0.00065 2.19583 A6 2.01797 0.00007 0.00000 0.00032 0.00032 2.01829 A7 2.01797 0.00007 0.00000 0.00032 0.00032 2.01829 A8 2.19648 -0.00014 0.00000 -0.00065 -0.00065 2.19583 A9 2.06851 0.00007 0.00000 0.00035 0.00035 2.06886 A10 2.12628 -0.00008 0.00000 -0.00050 -0.00050 2.12579 A11 2.11985 0.00004 0.00000 0.00024 0.00024 2.12009 A12 2.03698 0.00004 0.00000 0.00026 0.00026 2.03724 D1 -3.08294 -0.00003 0.00000 -0.00129 -0.00129 -3.08423 D2 0.03442 -0.00001 0.00000 -0.00033 -0.00033 0.03409 D3 0.04551 0.00000 0.00000 -0.00024 -0.00024 0.04527 D4 -3.12032 0.00002 0.00000 0.00072 0.00072 -3.11960 D5 -2.63653 -0.00002 0.00000 -0.00201 -0.00201 -2.63854 D6 0.52868 -0.00004 0.00000 -0.00295 -0.00294 0.52574 D7 0.48145 0.00000 0.00000 -0.00107 -0.00107 0.48037 D8 -2.63653 -0.00002 0.00000 -0.00201 -0.00201 -2.63854 D9 0.03442 -0.00001 0.00000 -0.00033 -0.00033 0.03409 D10 -3.12032 0.00002 0.00000 0.00072 0.00072 -3.11960 D11 -3.08294 -0.00003 0.00000 -0.00129 -0.00129 -3.08423 D12 0.04551 0.00000 0.00000 -0.00024 -0.00024 0.04527 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005672 0.001800 NO RMS Displacement 0.001977 0.001200 NO Predicted change in Energy=-3.799097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250110 1.524235 0.493603 2 1 0 0.164577 1.234072 1.455882 3 1 0 -0.656287 2.528893 0.419668 4 6 0 -0.249540 0.691413 -0.555059 5 1 0 -0.629737 1.055888 -1.510031 6 6 0 0.249540 -0.691413 -0.555059 7 1 0 0.629737 -1.055888 -1.510031 8 6 0 0.250110 -1.524235 0.493603 9 1 0 -0.164577 -1.234072 1.455882 10 1 0 0.656287 -2.528893 0.419668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087263 0.000000 3 H 1.086179 1.850438 0.000000 4 C 1.339136 2.123642 2.119402 0.000000 5 H 2.092371 3.075602 2.427794 1.090579 0.000000 6 C 2.501687 2.785425 3.484392 1.470133 2.176732 7 H 3.383151 3.775835 4.269455 2.176732 2.458836 8 C 3.089237 2.922593 4.153898 2.501687 3.383151 9 H 2.922593 2.489994 3.933881 2.785425 3.775835 10 H 4.153898 3.933881 5.225327 3.484392 4.269455 6 7 8 9 10 6 C 0.000000 7 H 1.090579 0.000000 8 C 1.339136 2.092371 0.000000 9 H 2.123642 3.075602 1.087263 0.000000 10 H 2.119402 2.427794 1.086179 1.850438 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 0.249066 1.524406 -0.493818 2 1 0 -0.165422 1.233959 -1.456097 3 1 0 0.654555 2.529342 -0.419882 4 6 0 0.249066 0.691584 0.554845 5 1 0 0.629014 1.056319 1.509817 6 6 0 -0.249066 -0.691584 0.554845 7 1 0 -0.629014 -1.056319 1.509817 8 6 0 -0.249066 -1.524406 -0.493818 9 1 0 0.165422 -1.233959 -1.456097 10 1 0 -0.654555 -2.529342 -0.419882 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4910453 5.6054949 4.5304364 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 104.6137056376 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= 2.41D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\downloads\Cis_Butadiene_bent.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000330 Ang= -0.04 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) = -155.986483608 A.U. after 7 cycles NFock= 7 Conv=0.82D-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 -0.000028787 0.000028863 0.000023612 2 1 0.000019267 -0.000000741 -0.000012525 3 1 0.000015326 -0.000002398 0.000003001 4 6 -0.000039481 0.000030423 -0.000018949 5 1 0.000030579 0.000009050 0.000004861 6 6 0.000039481 -0.000030423 -0.000018949 7 1 -0.000030579 -0.000009050 0.000004861 8 6 0.000028787 -0.000028863 0.000023612 9 1 -0.000019267 0.000000741 -0.000012525 10 1 -0.000015326 0.000002398 0.000003001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039481 RMS 0.000021419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065254 RMS 0.000015876 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= -4.78D-07 DEPred=-3.80D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.97D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00976 0.02050 0.02190 0.02893 0.02893 Eigenvalues --- 0.02894 0.03384 0.14974 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16032 0.22001 0.22096 Eigenvalues --- 0.34747 0.34787 0.35088 0.35137 0.35259 Eigenvalues --- 0.35270 0.36994 0.57392 0.58084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.09580244D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96519 0.03481 Iteration 1 RMS(Cart)= 0.00035285 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.17D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05463 -0.00001 0.00000 0.00000 0.00000 2.05463 R2 2.05258 -0.00001 0.00000 -0.00002 -0.00002 2.05256 R3 2.53060 0.00003 0.00000 0.00003 0.00004 2.53064 R4 2.06090 -0.00001 0.00000 -0.00003 -0.00003 2.06087 R5 2.77815 0.00007 0.00000 0.00017 0.00017 2.77832 R6 2.06090 -0.00001 0.00000 -0.00003 -0.00003 2.06087 R7 2.53060 0.00003 0.00000 0.00003 0.00004 2.53064 R8 2.05463 -0.00001 0.00000 0.00000 0.00000 2.05463 R9 2.05258 -0.00001 0.00000 -0.00002 -0.00002 2.05256 A1 2.03724 0.00000 -0.00001 0.00006 0.00005 2.03729 A2 2.12579 -0.00001 0.00002 -0.00016 -0.00014 2.12565 A3 2.12009 0.00001 -0.00001 0.00010 0.00009 2.12019 A4 2.06886 -0.00001 -0.00001 0.00002 0.00001 2.06887 A5 2.19583 0.00000 0.00002 -0.00008 -0.00005 2.19577 A6 2.01829 0.00000 -0.00001 0.00005 0.00004 2.01833 A7 2.01829 0.00000 -0.00001 0.00005 0.00004 2.01833 A8 2.19583 0.00000 0.00002 -0.00008 -0.00005 2.19577 A9 2.06886 -0.00001 -0.00001 0.00002 0.00001 2.06887 A10 2.12579 -0.00001 0.00002 -0.00016 -0.00014 2.12565 A11 2.12009 0.00001 -0.00001 0.00010 0.00009 2.12019 A12 2.03724 0.00000 -0.00001 0.00006 0.00005 2.03729 D1 -3.08423 0.00002 0.00005 0.00056 0.00060 -3.08363 D2 0.03409 0.00001 0.00001 0.00019 0.00021 0.03429 D3 0.04527 0.00000 0.00001 0.00010 0.00011 0.04538 D4 -3.11960 -0.00001 -0.00003 -0.00026 -0.00028 -3.11988 D5 -2.63854 -0.00001 0.00007 -0.00091 -0.00084 -2.63938 D6 0.52574 0.00000 0.00010 -0.00056 -0.00046 0.52528 D7 0.48037 -0.00002 0.00004 -0.00126 -0.00123 0.47915 D8 -2.63854 -0.00001 0.00007 -0.00091 -0.00084 -2.63938 D9 0.03409 0.00001 0.00001 0.00019 0.00021 0.03429 D10 -3.11960 -0.00001 -0.00003 -0.00026 -0.00028 -3.11988 D11 -3.08423 0.00002 0.00005 0.00056 0.00060 -3.08363 D12 0.04527 0.00000 0.00001 0.00010 0.00011 0.04538 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000941 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-4.312659D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0862 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3391 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0906 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4701 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0906 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3391 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.7255 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7987 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4725 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5368 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.8116 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.6393 -DE/DX = 0.0 ! ! A7 A(4,6,7) 115.6393 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.8116 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.5368 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.7987 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.4725 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.7255 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -176.7135 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.953 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 2.5938 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.7398 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -151.1771 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 30.1224 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 27.5234 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -151.1771 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 1.953 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -178.7398 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -176.7135 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 2.5938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250110 1.524235 0.493603 2 1 0 0.164577 1.234072 1.455882 3 1 0 -0.656287 2.528893 0.419668 4 6 0 -0.249540 0.691413 -0.555059 5 1 0 -0.629737 1.055888 -1.510031 6 6 0 0.249540 -0.691413 -0.555059 7 1 0 0.629737 -1.055888 -1.510031 8 6 0 0.250110 -1.524235 0.493603 9 1 0 -0.164577 -1.234072 1.455882 10 1 0 0.656287 -2.528893 0.419668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087263 0.000000 3 H 1.086179 1.850438 0.000000 4 C 1.339136 2.123642 2.119402 0.000000 5 H 2.092371 3.075602 2.427794 1.090579 0.000000 6 C 2.501687 2.785425 3.484392 1.470133 2.176732 7 H 3.383151 3.775835 4.269455 2.176732 2.458836 8 C 3.089237 2.922593 4.153898 2.501687 3.383151 9 H 2.922593 2.489994 3.933881 2.785425 3.775835 10 H 4.153898 3.933881 5.225327 3.484392 4.269455 6 7 8 9 10 6 C 0.000000 7 H 1.090579 0.000000 8 C 1.339136 2.092371 0.000000 9 H 2.123642 3.075602 1.087263 0.000000 10 H 2.119402 2.427794 1.086179 1.850438 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 0.249066 1.524406 -0.493818 2 1 0 -0.165422 1.233959 -1.456097 3 1 0 0.654555 2.529342 -0.419882 4 6 0 0.249066 0.691584 0.554845 5 1 0 0.629014 1.056319 1.509817 6 6 0 -0.249066 -0.691584 0.554845 7 1 0 -0.629014 -1.056319 1.509817 8 6 0 -0.249066 -1.524406 -0.493818 9 1 0 0.165422 -1.233959 -1.456097 10 1 0 -0.654555 -2.529342 -0.419882 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4910453 5.6054949 4.5304364 ********************************************************************** 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) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19207 -10.19175 -10.18237 -10.18236 -0.79922 Alpha occ. eigenvalues -- -0.72403 -0.61592 -0.52763 -0.48636 -0.43322 Alpha occ. eigenvalues -- -0.42098 -0.36645 -0.34625 -0.30653 -0.23112 Alpha virt. eigenvalues -- -0.02284 0.07825 0.10962 0.12602 0.15056 Alpha virt. eigenvalues -- 0.17880 0.19166 0.21229 0.31476 0.33951 Alpha virt. eigenvalues -- 0.40642 0.47804 0.53658 0.53676 0.57685 Alpha virt. eigenvalues -- 0.58846 0.63458 0.65087 0.67627 0.68816 Alpha virt. eigenvalues -- 0.68902 0.83954 0.85445 0.87354 0.89350 Alpha virt. eigenvalues -- 0.93736 0.95496 0.96274 0.97079 1.08771 Alpha virt. eigenvalues -- 1.16198 1.23281 1.26390 1.50596 1.50692 Alpha virt. eigenvalues -- 1.51631 1.65536 1.75900 1.78413 1.90253 Alpha virt. eigenvalues -- 1.96171 2.00449 2.10588 2.12808 2.21917 Alpha virt. eigenvalues -- 2.25638 2.33114 2.48139 2.51947 2.58960 Alpha virt. eigenvalues -- 2.67179 2.84747 3.04558 4.08055 4.13622 Alpha virt. eigenvalues -- 4.21503 4.45695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035454 0.367098 0.363239 0.662802 -0.052250 -0.039510 2 H 0.367098 0.563198 -0.042020 -0.033866 0.006015 -0.011258 3 H 0.363239 -0.042020 0.562572 -0.023073 -0.007747 0.004693 4 C 0.662802 -0.033866 -0.023073 4.771690 0.362348 0.436639 5 H -0.052250 0.006015 -0.007747 0.362348 0.606088 -0.045736 6 C -0.039510 -0.011258 0.004693 0.436639 -0.045736 4.771690 7 H 0.005283 0.000079 -0.000172 -0.045736 -0.004016 0.362348 8 C -0.017053 0.005632 0.000123 -0.039510 0.005283 0.662802 9 H 0.005632 0.002301 -0.000118 -0.011258 0.000079 -0.033866 10 H 0.000123 -0.000118 0.000002 0.004693 -0.000172 -0.023073 7 8 9 10 1 C 0.005283 -0.017053 0.005632 0.000123 2 H 0.000079 0.005632 0.002301 -0.000118 3 H -0.000172 0.000123 -0.000118 0.000002 4 C -0.045736 -0.039510 -0.011258 0.004693 5 H -0.004016 0.005283 0.000079 -0.000172 6 C 0.362348 0.662802 -0.033866 -0.023073 7 H 0.606088 -0.052250 0.006015 -0.007747 8 C -0.052250 5.035454 0.367098 0.363239 9 H 0.006015 0.367098 0.563198 -0.042020 10 H -0.007747 0.363239 -0.042020 0.562572 Mulliken charges: 1 1 C -0.330818 2 H 0.142939 3 H 0.142500 4 C -0.084729 5 H 0.130108 6 C -0.084729 7 H 0.130108 8 C -0.330818 9 H 0.142939 10 H 0.142500 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045379 4 C 0.045379 6 C 0.045379 8 C -0.045379 Electronic spatial extent (au): = 306.7244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1200 Tot= 0.1200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9737 YY= -23.3964 ZZ= -22.7825 XY= 1.5253 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5895 YY= 0.9878 ZZ= 1.6017 XY= 1.5253 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6253 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7492 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9900 XYZ= 1.3071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.6054 YYYY= -260.2392 ZZZZ= -93.1100 XXXY= -27.6362 XXXZ= 0.0000 YYYX= -14.3424 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4309 XXZZ= -23.7340 YYZZ= -61.6882 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2337 N-N= 1.046137056376D+02 E-N=-5.696854253963D+02 KE= 1.543940891909D+02 Symmetry A KE= 7.843265604686D+01 Symmetry B KE= 7.596143314404D+01 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RB3LYP|6-31G(d)|C4H6|AM2912|22-Jan -2015|0||# opt b3lyp/6-31g(d) geom=connectivity||Cis_Butadiene_bent||0 ,1|C,-0.2501099261,1.5242346795,0.4936031916|H,0.1645770032,1.23407152 23,1.4558821603|H,-0.656286731,2.5288929138,0.419667697|C,-0.249539683 2,0.6914132971,-0.5550590738|H,-0.6297370399,1.0558879237,-1.510030975 1|C,0.2495396832,-0.6914132971,-0.5550590738|H,0.6297370399,-1.0558879 237,-1.5100309751|C,0.2501099261,-1.5242346795,0.4936031916|H,-0.16457 70032,-1.2340715223,1.4558821603|H,0.656286731,-2.5288929138,0.4196676 97||Version=EM64W-G09RevD.01|State=1-A|HF=-155.9864836|RMSD=8.241e-009 |RMSF=2.142e-005|Dipole=0.,0.,-0.0472208|Quadrupole=-1.9236622,0.73285 6,1.1908062,-1.1358199,0.,0.|PG=C02 [X(C4H6)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 22 16:31:36 2015.