Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6680. 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 02-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cisbutadiene_opt_631Gd.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.34476 -1.39798 -1.60513 H -5.55531 -1.67577 -2.27185 H -7.35978 -1.40974 -1.94349 C -6.05905 -1.03127 -0.33216 H -6.84849 -0.75349 0.33456 C -4.59817 -1.01435 0.15483 H -4.37259 -0.72481 1.1599 C -3.59831 -1.36617 -0.6896 H -3.82389 -1.65571 -1.69468 H -2.58328 -1.35442 -0.35124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0001 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -179.9999 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0001 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 -6.344757 -1.397985 -1.605129 2 1 0 -5.555313 -1.675768 -2.271848 3 1 0 -7.359782 -1.409739 -1.943487 4 6 0 -6.059049 -1.031271 -0.332156 5 1 0 -6.848494 -0.753488 0.334563 6 6 0 -4.598172 -1.014350 0.154826 7 1 0 -4.372592 -0.724812 1.159904 8 6 0 -3.598308 -1.366174 -0.689602 9 1 0 -3.823889 -1.655713 -1.694679 10 1 0 -2.583283 -1.354419 -0.351243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.462370 3.752342 4.361590 2.272510 2.610000 8 C 2.895200 2.535590 3.965200 2.509019 3.462370 9 H 2.535590 1.825200 3.553160 2.691159 3.752342 10 H 3.965200 3.553160 5.035200 3.490808 4.361590 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 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 0.000000 1.447600 -0.547698 2 1 0 0.000000 0.912600 -1.474345 3 1 0 0.000002 2.517600 -0.547698 4 6 0 0.000000 0.770000 0.625940 5 1 0 0.000000 1.305000 1.552587 6 6 0 0.000000 -0.770000 0.625940 7 1 0 0.000000 -1.305000 1.552587 8 6 0 0.000000 -1.447600 -0.547698 9 1 0 0.000000 -0.912600 -1.474345 10 1 0 -0.000002 -2.517600 -0.547698 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 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 104.7915165503 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= 1.98D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (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) = -155.976200673 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0104 ********************************************************************** 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) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19558 -10.19538 -10.17886 -10.17886 -0.79352 Alpha occ. eigenvalues -- -0.71973 -0.61257 -0.53153 -0.49421 -0.43162 Alpha occ. eigenvalues -- -0.41306 -0.36715 -0.34988 -0.30964 -0.22431 Alpha virt. eigenvalues -- -0.02838 0.08223 0.11490 0.11645 0.15977 Alpha virt. eigenvalues -- 0.18088 0.21120 0.22568 0.29189 0.33177 Alpha virt. eigenvalues -- 0.43269 0.46878 0.53023 0.56067 0.57383 Alpha virt. eigenvalues -- 0.60228 0.61819 0.63557 0.67148 0.67910 Alpha virt. eigenvalues -- 0.68506 0.85199 0.85538 0.89431 0.91645 Alpha virt. eigenvalues -- 0.92363 0.97259 1.00906 1.06438 1.07022 Alpha virt. eigenvalues -- 1.16787 1.25586 1.35627 1.45521 1.47570 Alpha virt. eigenvalues -- 1.50485 1.65089 1.74380 1.74895 1.89673 Alpha virt. eigenvalues -- 1.96967 2.01568 2.13638 2.15353 2.21440 Alpha virt. eigenvalues -- 2.24333 2.29078 2.46857 2.50934 2.56272 Alpha virt. eigenvalues -- 2.62986 2.83229 2.96093 4.05779 4.15067 Alpha virt. eigenvalues -- 4.20397 4.44548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041800 0.364917 0.368700 0.657317 -0.054428 -0.035085 2 H 0.364917 0.565383 -0.039689 -0.031993 0.006152 -0.017276 3 H 0.368700 -0.039689 0.555755 -0.026461 -0.006835 0.004403 4 C 0.657317 -0.031993 -0.026461 4.796973 0.366234 0.420024 5 H -0.054428 0.006152 -0.006835 0.366234 0.596370 -0.042243 6 C -0.035085 -0.017276 0.004403 0.420024 -0.042243 4.796973 7 H 0.005012 0.000013 -0.000132 -0.042243 -0.003481 0.366234 8 C -0.025511 0.004677 0.000342 -0.035085 0.005012 0.657317 9 H 0.004677 0.005623 -0.000093 -0.017276 0.000013 -0.031993 10 H 0.000342 -0.000093 -0.000004 0.004403 -0.000132 -0.026461 7 8 9 10 1 C 0.005012 -0.025511 0.004677 0.000342 2 H 0.000013 0.004677 0.005623 -0.000093 3 H -0.000132 0.000342 -0.000093 -0.000004 4 C -0.042243 -0.035085 -0.017276 0.004403 5 H -0.003481 0.005012 0.000013 -0.000132 6 C 0.366234 0.657317 -0.031993 -0.026461 7 H 0.596370 -0.054428 0.006152 -0.006835 8 C -0.054428 5.041800 0.364917 0.368700 9 H 0.006152 0.364917 0.565383 -0.039689 10 H -0.006835 0.368700 -0.039689 0.555755 Mulliken charges: 1 1 C -0.327742 2 H 0.142285 3 H 0.144013 4 C -0.091894 5 H 0.133338 6 C -0.091894 7 H 0.133338 8 C -0.327742 9 H 0.142285 10 H 0.144013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041444 4 C 0.041444 6 C 0.041444 8 C -0.041444 Electronic spatial extent (au): = 297.4746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1404 Tot= 0.1404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9577 YY= -22.7897 ZZ= -22.3670 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5862 YY= 1.5817 ZZ= 2.0045 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0038 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1667 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7129 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.0774 YYYY= -242.8671 ZZZZ= -102.7960 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.8488 XXZZ= -24.1406 YYZZ= -60.6390 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.047915165503D+02 E-N=-5.700185157989D+02 KE= 1.543713623183D+02 Symmetry A KE= 7.823401478469D+01 Symmetry B KE= 7.613734753361D+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 -0.002662121 0.010854880 0.034391146 2 1 0.000576828 -0.003467580 -0.011067197 3 1 -0.009303036 -0.001345040 -0.007110789 4 6 0.039280481 -0.009446453 -0.018995028 5 1 -0.006453390 0.003652614 0.009928430 6 6 -0.019822185 -0.010131193 -0.038696804 7 1 -0.000871517 0.003717221 0.011789160 8 6 -0.018730209 0.010668661 0.029034896 9 1 0.006250731 -0.003401856 -0.009175807 10 1 0.011734418 -0.001101255 -0.000098006 ------------------------------------------------------------------- Cartesian Forces: Max 0.039280481 RMS 0.015764917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033323243 RMS 0.012611709 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.98112315D-02 EMin= 2.36824221D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18799372 RMS(Int)= 0.01049038 Iteration 2 RMS(Cart)= 0.01725412 RMS(Int)= 0.00009499 Iteration 3 RMS(Cart)= 0.00020030 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00822 0.00000 0.02097 0.02097 2.04297 R2 2.02201 0.01109 0.00000 0.02828 0.02828 2.05029 R3 2.56096 -0.01446 0.00000 -0.02587 -0.02587 2.53509 R4 2.02201 0.01190 0.00000 0.03034 0.03034 2.05235 R5 2.91018 -0.02260 0.00000 -0.07410 -0.07410 2.83608 R6 2.02201 0.01190 0.00000 0.03034 0.03034 2.05235 R7 2.56096 -0.01446 0.00000 -0.02587 -0.02587 2.53509 R8 2.02201 0.00822 0.00000 0.02097 0.02097 2.04297 R9 2.02201 0.01109 0.00000 0.02828 0.02828 2.05029 A1 2.09440 -0.00822 0.00000 -0.04571 -0.04571 2.04868 A2 2.09440 0.00836 0.00000 0.04650 0.04650 2.14089 A3 2.09440 -0.00014 0.00000 -0.00078 -0.00078 2.09361 A4 2.09440 -0.01315 0.00000 -0.04996 -0.04996 2.04443 A5 2.09440 0.03332 0.00000 0.13896 0.13896 2.23335 A6 2.09440 -0.02017 0.00000 -0.08899 -0.08899 2.00540 A7 2.09440 -0.02017 0.00000 -0.08899 -0.08899 2.00540 A8 2.09440 0.03332 0.00000 0.13896 0.13896 2.23335 A9 2.09440 -0.01315 0.00000 -0.04996 -0.04996 2.04443 A10 2.09440 0.00836 0.00000 0.04650 0.04650 2.14089 A11 2.09440 -0.00014 0.00000 -0.00078 -0.00078 2.09361 A12 2.09440 -0.00822 0.00000 -0.04571 -0.04571 2.04868 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033323 0.000450 NO RMS Force 0.012612 0.000300 NO Maximum Displacement 0.585919 0.001800 NO RMS Displacement 0.198477 0.001200 NO Predicted change in Energy=-1.068918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.473216 -1.392314 -1.624753 2 1 0 -5.822705 -1.700574 -2.431338 3 1 0 -7.538382 -1.357858 -1.828180 4 6 0 -6.012204 -1.059476 -0.409707 5 1 0 -6.745708 -0.762948 0.334307 6 6 0 -4.588523 -1.042987 0.064877 7 1 0 -4.454445 -0.736412 1.098099 8 6 0 -3.483916 -1.357692 -0.628271 9 1 0 -3.513834 -1.673830 -1.661678 10 1 0 -2.510705 -1.299628 -0.152206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081096 0.000000 3 H 1.084964 1.850621 0.000000 4 C 1.341511 2.129298 2.104832 0.000000 5 H 2.075638 3.062658 2.378782 1.086054 0.000000 6 C 2.555180 2.861244 3.519158 1.500789 2.191908 7 H 3.452473 3.906235 4.296507 2.191908 2.415361 8 C 3.151205 2.972971 4.228295 2.555180 3.452473 9 H 2.972971 2.433923 4.040365 2.861244 3.906235 10 H 4.228295 4.040365 5.299982 3.519158 4.296507 6 7 8 9 10 6 C 0.000000 7 H 1.086054 0.000000 8 C 1.341511 2.075638 0.000000 9 H 2.129298 3.062658 1.081096 0.000000 10 H 2.104832 2.378782 1.084964 1.850621 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 1.575602 -0.501339 2 1 0 -0.000001 1.216961 -1.521214 3 1 0 0.000002 2.649991 -0.350220 4 6 0 0.000001 0.750395 0.556339 5 1 0 0.000001 1.207680 1.541430 6 6 0 -0.000001 -0.750395 0.556339 7 1 0 -0.000001 -1.207680 1.541430 8 6 0 -0.000001 -1.575602 -0.501339 9 1 0 0.000001 -1.216961 -1.521214 10 1 0 -0.000002 -2.649991 -0.350220 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8274312 5.4240033 4.3444340 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 103.7596076818 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= 2.17D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cisbutadiene_opt_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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -155.985169013 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0105 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 0.001101009 0.002068379 0.007028964 2 1 0.001941969 -0.001267495 -0.003533320 3 1 -0.000254562 -0.000553085 -0.001867704 4 6 0.015106331 -0.000925484 0.001469333 5 1 -0.000144754 0.000883285 0.002819672 6 6 -0.012943753 -0.001250357 -0.007881151 7 1 -0.001594312 0.000866448 0.002336479 8 6 -0.005140697 0.001996087 0.004948294 9 1 0.000593118 -0.001283141 -0.003982951 10 1 0.001335652 -0.000534636 -0.001337617 ------------------------------------------------------------------- Cartesian Forces: Max 0.015106331 RMS 0.004594100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018711353 RMS 0.003820043 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.97D-03 DEPred=-1.07D-02 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4376D-01 Trust test= 8.39D-01 RLast= 2.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01482 0.01482 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15169 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16158 0.22000 0.22109 Eigenvalues --- 0.31645 0.36480 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37874 0.53466 0.53930 RFO step: Lambda=-1.87925075D-03 EMin= 2.36824221D-03 Quartic linear search produced a step of 0.04636. Iteration 1 RMS(Cart)= 0.02775193 RMS(Int)= 0.00008290 Iteration 2 RMS(Cart)= 0.00008237 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04297 0.00417 0.00097 0.01285 0.01382 2.05680 R2 2.05029 0.00058 0.00131 0.00326 0.00457 2.05485 R3 2.53509 -0.00249 -0.00120 -0.00624 -0.00744 2.52765 R4 2.05235 0.00227 0.00141 0.00809 0.00950 2.06185 R5 2.83608 -0.01871 -0.00344 -0.07263 -0.07606 2.76002 R6 2.05235 0.00227 0.00141 0.00809 0.00950 2.06185 R7 2.53509 -0.00249 -0.00120 -0.00624 -0.00744 2.52765 R8 2.04297 0.00417 0.00097 0.01285 0.01382 2.05680 R9 2.05029 0.00058 0.00131 0.00326 0.00457 2.05485 A1 2.04868 -0.00177 -0.00212 -0.01456 -0.01667 2.03201 A2 2.14089 -0.00031 0.00216 0.00117 0.00333 2.14422 A3 2.09361 0.00208 -0.00004 0.01338 0.01335 2.10696 A4 2.04443 0.00384 -0.00232 0.01843 0.01612 2.06055 A5 2.23335 -0.00379 0.00644 -0.00904 -0.00260 2.23075 A6 2.00540 -0.00005 -0.00413 -0.00939 -0.01352 1.99188 A7 2.00540 -0.00005 -0.00413 -0.00939 -0.01352 1.99188 A8 2.23335 -0.00379 0.00644 -0.00904 -0.00260 2.23075 A9 2.04443 0.00384 -0.00232 0.01843 0.01612 2.06055 A10 2.14089 -0.00031 0.00216 0.00117 0.00333 2.14422 A11 2.09361 0.00208 -0.00004 0.01338 0.01335 2.10696 A12 2.04868 -0.00177 -0.00212 -0.01456 -0.01667 2.03201 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018711 0.000450 NO RMS Force 0.003820 0.000300 NO Maximum Displacement 0.063679 0.001800 NO RMS Displacement 0.027793 0.001200 NO Predicted change in Energy=-9.286202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.450152 -1.391101 -1.613999 2 1 0 -5.795869 -1.701536 -2.426515 3 1 0 -7.514623 -1.361856 -1.834106 4 6 0 -5.993747 -1.058616 -0.401461 5 1 0 -6.719779 -0.758694 0.355761 6 6 0 -4.608249 -1.042570 0.060394 7 1 0 -4.488143 -0.732850 1.099677 8 6 0 -3.508838 -1.357034 -0.633513 9 1 0 -3.538170 -1.675384 -1.673913 10 1 0 -2.526068 -1.304078 -0.171174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088411 0.000000 3 H 1.087382 1.849445 0.000000 4 C 1.337572 2.133857 2.111277 0.000000 5 H 2.086286 3.079549 2.406471 1.091082 0.000000 6 C 2.513498 2.833619 3.483975 1.460539 2.150903 7 H 3.412743 3.883623 4.261727 2.150903 2.352504 8 C 3.100619 2.926439 4.181836 2.513498 3.412743 9 H 2.926439 2.379978 3.992009 2.833619 3.883623 10 H 4.181836 3.992009 5.258741 3.483975 4.261727 6 7 8 9 10 6 C 0.000000 7 H 1.091082 0.000000 8 C 1.337572 2.086286 0.000000 9 H 2.133857 3.079549 1.088411 0.000000 10 H 2.111277 2.406471 1.087382 1.849445 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 1.550310 -0.499997 2 1 0 -0.000001 1.189989 -1.527036 3 1 0 0.000003 2.629371 -0.365732 4 6 0 0.000001 0.730269 0.556712 5 1 0 0.000003 1.176252 1.552482 6 6 0 -0.000001 -0.730269 0.556712 7 1 0 -0.000003 -1.176252 1.552482 8 6 0 -0.000001 -1.550310 -0.499997 9 1 0 0.000001 -1.189989 -1.527036 10 1 0 -0.000003 -2.629371 -0.365732 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7295599 5.6115467 4.4598210 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 104.6071471569 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= 2.02D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cisbutadiene_opt_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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -155.985802497 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0102 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 -0.002403585 -0.000684832 -0.002930377 2 1 -0.000275068 0.000267398 0.000785237 3 1 0.001086423 -0.000234175 -0.000437606 4 6 -0.004861227 0.000957414 0.001664835 5 1 -0.000501253 -0.000386373 -0.001400433 6 6 0.002869065 0.001046966 0.004241718 7 1 0.001249131 -0.000366092 -0.000816946 8 6 0.003694664 -0.000614166 -0.000897540 9 1 -0.000256687 0.000267619 0.000791362 10 1 -0.000601463 -0.000253759 -0.001000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.004861227 RMS 0.001764565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007331384 RMS 0.001680439 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.33D-04 DEPred=-9.29D-04 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 9.13D-02 DXNew= 8.4853D-01 2.7387D-01 Trust test= 6.82D-01 RLast= 9.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01500 0.01500 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14720 0.16000 0.16000 Eigenvalues --- 0.16000 0.16142 0.16546 0.22000 0.25959 Eigenvalues --- 0.35261 0.36360 0.37230 0.37230 0.37230 Eigenvalues --- 0.37291 0.37756 0.53930 0.55594 RFO step: Lambda=-9.05411863D-05 EMin= 2.36824221D-03 Quartic linear search produced a step of -0.25146. Iteration 1 RMS(Cart)= 0.01082261 RMS(Int)= 0.00004879 Iteration 2 RMS(Cart)= 0.00005749 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.77D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 -0.00083 -0.00348 0.00139 -0.00208 2.05472 R2 2.05485 -0.00098 -0.00115 -0.00119 -0.00234 2.05251 R3 2.52765 0.00305 0.00187 0.00265 0.00453 2.53217 R4 2.06185 -0.00074 -0.00239 0.00040 -0.00199 2.05985 R5 2.76002 0.00733 0.01913 0.00097 0.02010 2.78011 R6 2.06185 -0.00074 -0.00239 0.00040 -0.00199 2.05985 R7 2.52765 0.00305 0.00187 0.00265 0.00453 2.53217 R8 2.05680 -0.00083 -0.00348 0.00139 -0.00208 2.05472 R9 2.05485 -0.00098 -0.00115 -0.00119 -0.00234 2.05251 A1 2.03201 -0.00027 0.00419 -0.00485 -0.00066 2.03134 A2 2.14422 -0.00085 -0.00084 -0.00356 -0.00440 2.13982 A3 2.10696 0.00113 -0.00336 0.00842 0.00506 2.11202 A4 2.06055 -0.00076 -0.00405 0.00068 -0.00338 2.05717 A5 2.23075 -0.00125 0.00065 -0.00660 -0.00595 2.22480 A6 1.99188 0.00201 0.00340 0.00593 0.00933 2.00121 A7 1.99188 0.00201 0.00340 0.00593 0.00933 2.00121 A8 2.23075 -0.00125 0.00065 -0.00660 -0.00595 2.22480 A9 2.06055 -0.00076 -0.00405 0.00068 -0.00338 2.05717 A10 2.14422 -0.00085 -0.00084 -0.00356 -0.00440 2.13982 A11 2.10696 0.00113 -0.00336 0.00842 0.00506 2.11202 A12 2.03201 -0.00027 0.00419 -0.00485 -0.00066 2.03134 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007331 0.000450 NO RMS Force 0.001680 0.000300 NO Maximum Displacement 0.026145 0.001800 NO RMS Displacement 0.010813 0.001200 NO Predicted change in Energy=-1.361349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.450531 -1.391178 -1.614356 2 1 0 -5.788007 -1.700027 -2.419287 3 1 0 -7.511515 -1.365615 -1.845372 4 6 0 -6.000778 -1.056675 -0.397252 5 1 0 -6.733614 -0.758427 0.352522 6 6 0 -4.605192 -1.040513 0.067967 7 1 0 -4.475141 -0.732279 1.105386 8 6 0 -3.508319 -1.357099 -0.633572 9 1 0 -3.548826 -1.674083 -1.672861 10 1 0 -2.521717 -1.307824 -0.182024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087309 0.000000 3 H 1.086143 1.847076 0.000000 4 C 1.339968 2.132557 2.115377 0.000000 5 H 2.085454 3.076314 2.409262 1.090027 0.000000 6 C 2.521598 2.832038 3.494749 1.471173 2.165808 7 H 3.425392 3.883745 4.281081 2.165808 2.380796 8 C 3.101566 2.916051 4.182595 2.521598 3.425392 9 H 2.916051 2.360457 3.978419 2.832038 3.883745 10 H 4.182595 3.978419 5.260052 3.494749 4.281081 6 7 8 9 10 6 C 0.000000 7 H 1.090027 0.000000 8 C 1.339968 2.085454 0.000000 9 H 2.132557 3.076314 1.087309 0.000000 10 H 2.115377 2.409262 1.086143 1.847076 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 0.000003 1.550783 -0.502328 2 1 0 -0.000002 1.180229 -1.524546 3 1 0 0.000009 2.630026 -0.380091 4 6 0 0.000003 0.735587 0.561142 5 1 0 0.000009 1.190398 1.551751 6 6 0 -0.000003 -0.735587 0.561142 7 1 0 -0.000009 -1.190398 1.551751 8 6 0 -0.000003 -1.550783 -0.502328 9 1 0 0.000002 -1.180229 -1.524546 10 1 0 -0.000009 -2.630026 -0.380091 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5663759 5.5960070 4.4431150 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 104.4021840213 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= 2.04D-03 NBF= 36 36 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 36 36 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cisbutadiene_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -155.985945027 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 -0.000120589 0.000048472 0.000121422 2 1 0.000024319 0.000020208 0.000072777 3 1 0.000234302 -0.000067520 -0.000149569 4 6 -0.000107089 0.000087420 0.000251560 5 1 -0.000005599 -0.000088298 -0.000287739 6 6 -0.000067104 0.000087841 0.000264904 7 1 0.000178952 -0.000086118 -0.000226233 8 6 0.000022585 0.000050133 0.000169149 9 1 -0.000063529 0.000019242 0.000043475 10 1 -0.000096248 -0.000071381 -0.000259747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287739 RMS 0.000139707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709445 RMS 0.000259621 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.43D-04 DEPred=-1.36D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 8.4853D-01 8.6474D-02 Trust test= 1.05D+00 RLast= 2.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01493 0.01493 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14000 0.15940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16168 0.22000 0.23023 Eigenvalues --- 0.36288 0.36803 0.37216 0.37230 0.37230 Eigenvalues --- 0.37230 0.38761 0.53930 0.57960 RFO step: Lambda=-8.88915868D-06 EMin= 2.36824220D-03 Quartic linear search produced a step of 0.10408. Iteration 1 RMS(Cart)= 0.00559582 RMS(Int)= 0.00001102 Iteration 2 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.05D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05472 -0.00004 -0.00022 0.00006 -0.00015 2.05456 R2 2.05251 -0.00020 -0.00024 -0.00035 -0.00059 2.05192 R3 2.53217 -0.00009 0.00047 -0.00054 -0.00007 2.53210 R4 2.05985 -0.00022 -0.00021 -0.00042 -0.00063 2.05922 R5 2.78011 -0.00003 0.00209 -0.00156 0.00053 2.78065 R6 2.05985 -0.00022 -0.00021 -0.00042 -0.00063 2.05922 R7 2.53217 -0.00009 0.00047 -0.00054 -0.00007 2.53210 R8 2.05472 -0.00004 -0.00022 0.00006 -0.00015 2.05456 R9 2.05251 -0.00020 -0.00024 -0.00035 -0.00059 2.05192 A1 2.03134 -0.00010 -0.00007 -0.00096 -0.00103 2.03032 A2 2.13982 -0.00023 -0.00046 -0.00110 -0.00156 2.13826 A3 2.11202 0.00033 0.00053 0.00206 0.00259 2.11461 A4 2.05717 0.00014 -0.00035 0.00025 -0.00010 2.05707 A5 2.22480 -0.00071 -0.00062 -0.00257 -0.00319 2.22162 A6 2.00121 0.00057 0.00097 0.00232 0.00329 2.00450 A7 2.00121 0.00057 0.00097 0.00232 0.00329 2.00450 A8 2.22480 -0.00071 -0.00062 -0.00257 -0.00319 2.22162 A9 2.05717 0.00014 -0.00035 0.00025 -0.00010 2.05707 A10 2.13982 -0.00023 -0.00046 -0.00110 -0.00156 2.13826 A11 2.11202 0.00033 0.00053 0.00206 0.00259 2.11461 A12 2.03134 -0.00010 -0.00007 -0.00096 -0.00103 2.03032 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 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D7 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.015695 0.001800 NO RMS Displacement 0.005598 0.001200 NO Predicted change in Energy=-5.621225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.447493 -1.391076 -1.613122 2 1 0 -5.780959 -1.699312 -2.414862 3 1 0 -7.506927 -1.367433 -1.849911 4 6 0 -6.001758 -1.055823 -0.394787 5 1 0 -6.736999 -0.758159 0.352373 6 6 0 -4.605905 -1.039661 0.070521 7 1 0 -4.472350 -0.731948 1.107299 8 6 0 -3.511492 -1.357066 -0.634409 9 1 0 -3.557131 -1.673533 -1.673558 10 1 0 -2.522625 -1.309708 -0.188395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087228 0.000000 3 H 1.085831 1.846153 0.000000 4 C 1.339930 2.131556 2.116605 0.000000 5 H 2.085083 3.075284 2.411236 1.089694 0.000000 6 C 2.519840 2.827193 3.494485 1.471455 2.168005 7 H 3.425833 3.879932 4.284576 2.168005 2.387307 8 C 3.095018 2.904759 4.176249 2.519840 3.425833 9 H 2.904759 2.344271 3.965563 2.827193 3.879932 10 H 4.176249 3.965563 5.254259 3.494485 4.284576 6 7 8 9 10 6 C 0.000000 7 H 1.089694 0.000000 8 C 1.339930 2.085083 0.000000 9 H 2.131556 3.075284 1.087228 0.000000 10 H 2.116605 2.411236 1.085831 1.846153 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 0.000007 1.547509 -0.503108 2 1 0 -0.000005 1.172136 -1.523480 3 1 0 0.000018 2.627129 -0.387138 4 6 0 0.000007 0.735727 0.562923 5 1 0 0.000017 1.193654 1.551729 6 6 0 -0.000007 -0.735727 0.562923 7 1 0 -0.000017 -1.193654 1.551729 8 6 0 -0.000007 -1.547509 -0.503108 9 1 0 0.000005 -1.172136 -1.523480 10 1 0 -0.000018 -2.627129 -0.387138 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5014290 5.6141522 4.4517686 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 104.4417006245 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cisbutadiene_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 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) = -155.985951208 A.U. after 8 cycles NFock= 8 Conv=0.11D-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 0.000068007 -0.000000771 0.000017679 2 1 0.000008674 -0.000005975 -0.000016712 3 1 -0.000003167 -0.000001352 -0.000005384 4 6 -0.000014616 0.000013895 0.000040699 5 1 0.000026499 -0.000004825 -0.000007808 6 6 -0.000013018 0.000013909 0.000041233 7 1 -0.000016408 -0.000005327 -0.000022110 8 6 -0.000064977 -0.000002278 -0.000026662 9 1 0.000003218 -0.000005990 -0.000018547 10 1 0.000005788 -0.000001285 -0.000002387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068007 RMS 0.000023407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112848 RMS 0.000038873 Search for a local minimum. Step number 5 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 4 5 DE= -6.18D-06 DEPred=-5.62D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.01D-03 DXNew= 8.4853D-01 2.4031D-02 Trust test= 1.10D+00 RLast= 8.01D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01491 0.01491 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13631 0.16000 0.16000 Eigenvalues --- 0.16000 0.16131 0.16147 0.20808 0.22000 Eigenvalues --- 0.36531 0.36832 0.37230 0.37230 0.37230 Eigenvalues --- 0.37264 0.37947 0.53930 0.58054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.54254844D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09480 -0.09480 Iteration 1 RMS(Cart)= 0.00073243 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05456 0.00002 -0.00001 0.00006 0.00005 2.05461 R2 2.05192 0.00000 -0.00006 0.00006 0.00000 2.05193 R3 2.53210 -0.00002 -0.00001 0.00000 0.00000 2.53210 R4 2.05922 -0.00002 -0.00006 -0.00002 -0.00008 2.05915 R5 2.78065 -0.00009 0.00005 -0.00018 -0.00013 2.78051 R6 2.05922 -0.00002 -0.00006 -0.00002 -0.00008 2.05915 R7 2.53210 -0.00002 -0.00001 0.00000 0.00000 2.53210 R8 2.05456 0.00002 -0.00001 0.00006 0.00005 2.05461 R9 2.05192 0.00000 -0.00006 0.00006 0.00000 2.05193 A1 2.03032 -0.00001 -0.00010 -0.00001 -0.00011 2.03021 A2 2.13826 0.00000 -0.00015 0.00015 0.00000 2.13826 A3 2.11461 0.00000 0.00025 -0.00014 0.00011 2.11471 A4 2.05707 0.00007 -0.00001 0.00028 0.00027 2.05734 A5 2.22162 -0.00011 -0.00030 -0.00020 -0.00050 2.22111 A6 2.00450 0.00004 0.00031 -0.00008 0.00023 2.00473 A7 2.00450 0.00004 0.00031 -0.00008 0.00023 2.00473 A8 2.22162 -0.00011 -0.00030 -0.00020 -0.00050 2.22111 A9 2.05707 0.00007 -0.00001 0.00028 0.00027 2.05734 A10 2.13826 0.00000 -0.00015 0.00015 0.00000 2.13826 A11 2.11461 0.00000 0.00025 -0.00014 0.00011 2.11471 A12 2.03032 -0.00001 -0.00010 -0.00001 -0.00011 2.03021 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 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D6 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D7 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D8 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002025 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-9.525637D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.446940 -1.391083 -1.612973 2 1 0 -5.779966 -1.699270 -2.414398 3 1 0 -7.506244 -1.367638 -1.850377 4 6 0 -6.001837 -1.055708 -0.394443 5 1 0 -6.737239 -0.758083 0.352518 6 6 0 -4.606051 -1.039550 0.070845 7 1 0 -4.472249 -0.731886 1.107564 8 6 0 -3.512022 -1.357081 -0.634622 9 1 0 -3.558202 -1.673495 -1.673788 10 1 0 -2.522888 -1.309927 -0.189176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087252 0.000000 3 H 1.085833 1.846113 0.000000 4 C 1.339929 2.131577 2.116668 0.000000 5 H 2.085214 3.075391 2.411571 1.089654 0.000000 6 C 2.519462 2.826612 3.494259 1.471384 2.168069 7 H 3.425677 3.879455 4.284707 2.168069 2.387668 8 C 3.093876 2.903147 4.175161 2.519462 3.425677 9 H 2.903147 2.342093 3.963806 2.826612 3.879455 10 H 4.175161 3.963806 5.253261 3.494259 4.284707 6 7 8 9 10 6 C 0.000000 7 H 1.089654 0.000000 8 C 1.339929 2.085214 0.000000 9 H 2.131577 3.075391 1.087252 0.000000 10 H 2.116668 2.411571 1.085833 1.846113 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 0.000013 1.546938 -0.503255 2 1 0 -0.000009 1.171047 -1.523462 3 1 0 0.000034 2.626631 -0.387941 4 6 0 0.000013 0.735692 0.563182 5 1 0 0.000033 1.193834 1.551844 6 6 0 -0.000013 -0.735692 0.563182 7 1 0 -0.000033 -1.193834 1.551844 8 6 0 -0.000013 -1.546938 -0.503255 9 1 0 0.000009 -1.171047 -1.523462 10 1 0 -0.000034 -2.626631 -0.387941 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4901059 5.6174742 4.4533712 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 104.4491210556 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cisbutadiene_opt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 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) = -155.985951308 A.U. after 6 cycles NFock= 6 Conv=0.50D-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 0.000019596 -0.000000092 0.000005587 2 1 -0.000002158 0.000000651 0.000001658 3 1 -0.000005491 0.000001134 0.000001947 4 6 -0.000014391 -0.000001293 -0.000008618 5 1 0.000005349 -0.000000377 0.000000397 6 6 0.000016698 -0.000001028 0.000001778 7 1 -0.000004506 -0.000000471 -0.000002895 8 6 -0.000019018 -0.000000490 -0.000007301 9 1 0.000000727 0.000000789 0.000002585 10 1 0.000003194 0.000001176 0.000004862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019596 RMS 0.000007166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012752 RMS 0.000004493 Search for a local minimum. Step number 6 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 4 6 DE= -9.94D-08 DEPred=-9.53D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.14D-04 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01491 0.01491 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16101 0.16179 0.20871 0.22000 Eigenvalues --- 0.36491 0.36946 0.37230 0.37230 0.37230 Eigenvalues --- 0.37311 0.37827 0.53930 0.58386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.08599711D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09435 -0.10458 0.01023 Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05461 0.00000 0.00001 -0.00002 -0.00001 2.05460 R2 2.05193 0.00000 0.00001 0.00001 0.00001 2.05194 R3 2.53210 -0.00001 0.00000 -0.00002 -0.00002 2.53208 R4 2.05915 0.00000 0.00000 -0.00001 -0.00001 2.05914 R5 2.78051 0.00000 -0.00002 0.00002 0.00001 2.78052 R6 2.05915 0.00000 0.00000 -0.00001 -0.00001 2.05914 R7 2.53210 -0.00001 0.00000 -0.00002 -0.00002 2.53208 R8 2.05461 0.00000 0.00001 -0.00002 -0.00001 2.05460 R9 2.05193 0.00000 0.00001 0.00001 0.00001 2.05194 A1 2.03021 0.00000 0.00000 0.00001 0.00001 2.03022 A2 2.13826 0.00000 0.00002 0.00000 0.00002 2.13828 A3 2.11471 0.00000 -0.00002 -0.00002 -0.00003 2.11468 A4 2.05734 0.00001 0.00003 0.00001 0.00004 2.05737 A5 2.22111 -0.00001 -0.00001 -0.00001 -0.00002 2.22109 A6 2.00473 0.00000 -0.00001 0.00000 -0.00001 2.00472 A7 2.00473 0.00000 -0.00001 0.00000 -0.00001 2.00472 A8 2.22111 -0.00001 -0.00001 -0.00001 -0.00002 2.22109 A9 2.05734 0.00001 0.00003 0.00001 0.00004 2.05737 A10 2.13826 0.00000 0.00002 0.00000 0.00002 2.13828 A11 2.11471 0.00000 -0.00002 -0.00002 -0.00003 2.11468 A12 2.03021 0.00000 0.00000 0.00001 0.00001 2.03022 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 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14154 D6 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D7 0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 D8 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14154 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-9.511727D-10 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) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3399 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4714 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3399 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3224 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5134 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1642 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8767 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2605 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8628 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.8628 -DE/DX = 0.0 ! ! A8 A(4,6,8) 127.2605 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8767 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.5134 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.1642 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3224 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9999 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0001 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -179.9985 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0015 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0014 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -179.9985 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0001 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.9999 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.446940 -1.391083 -1.612973 2 1 0 -5.779966 -1.699270 -2.414398 3 1 0 -7.506244 -1.367638 -1.850377 4 6 0 -6.001837 -1.055708 -0.394443 5 1 0 -6.737239 -0.758083 0.352518 6 6 0 -4.606051 -1.039550 0.070845 7 1 0 -4.472249 -0.731886 1.107564 8 6 0 -3.512022 -1.357081 -0.634622 9 1 0 -3.558202 -1.673495 -1.673788 10 1 0 -2.522888 -1.309927 -0.189176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087252 0.000000 3 H 1.085833 1.846113 0.000000 4 C 1.339929 2.131577 2.116668 0.000000 5 H 2.085214 3.075391 2.411571 1.089654 0.000000 6 C 2.519462 2.826612 3.494259 1.471384 2.168069 7 H 3.425677 3.879455 4.284707 2.168069 2.387668 8 C 3.093876 2.903147 4.175161 2.519462 3.425677 9 H 2.903147 2.342093 3.963806 2.826612 3.879455 10 H 4.175161 3.963806 5.253261 3.494259 4.284707 6 7 8 9 10 6 C 0.000000 7 H 1.089654 0.000000 8 C 1.339929 2.085214 0.000000 9 H 2.131577 3.075391 1.087252 0.000000 10 H 2.116668 2.411571 1.085833 1.846113 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 0.000013 1.546938 -0.503255 2 1 0 -0.000009 1.171047 -1.523462 3 1 0 0.000034 2.626631 -0.387941 4 6 0 0.000013 0.735692 0.563182 5 1 0 0.000033 1.193834 1.551844 6 6 0 -0.000013 -0.735692 0.563182 7 1 0 -0.000033 -1.193834 1.551844 8 6 0 -0.000013 -1.546938 -0.503255 9 1 0 0.000009 -1.171047 -1.523462 10 1 0 -0.000034 -2.626631 -0.387941 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4901059 5.6174742 4.4533712 ********************************************************************** 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 -10.18282 -10.18282 -0.79824 Alpha occ. eigenvalues -- -0.72472 -0.61822 -0.52662 -0.48756 -0.43655 Alpha occ. eigenvalues -- -0.41617 -0.35979 -0.34787 -0.31707 -0.22733 Alpha virt. eigenvalues -- -0.03015 0.09642 0.10083 0.11472 0.15316 Alpha virt. eigenvalues -- 0.19206 0.20165 0.21005 0.30619 0.34058 Alpha virt. eigenvalues -- 0.43252 0.46728 0.52744 0.53220 0.58678 Alpha virt. eigenvalues -- 0.59541 0.62691 0.64101 0.67720 0.68958 Alpha virt. eigenvalues -- 0.69326 0.83377 0.86035 0.88106 0.89353 Alpha virt. eigenvalues -- 0.93019 0.95614 0.98680 1.05510 1.07750 Alpha virt. eigenvalues -- 1.18332 1.23859 1.34036 1.45807 1.48272 Alpha virt. eigenvalues -- 1.52120 1.65585 1.75242 1.77711 1.87983 Alpha virt. eigenvalues -- 1.96074 2.00786 2.10517 2.16319 2.21994 Alpha virt. eigenvalues -- 2.25179 2.27872 2.54177 2.54996 2.55355 Alpha virt. eigenvalues -- 2.62112 2.86557 3.07909 4.06616 4.14857 Alpha virt. eigenvalues -- 4.20072 4.48263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057223 0.364830 0.364744 0.653691 -0.057728 -0.038763 2 H 0.364830 0.566517 -0.043071 -0.030980 0.006020 -0.012455 3 H 0.364744 -0.043071 0.558530 -0.020416 -0.008380 0.004446 4 C 0.653691 -0.030980 -0.020416 4.753015 0.364297 0.448155 5 H -0.057728 0.006020 -0.008380 0.364297 0.612880 -0.043437 6 C -0.038763 -0.012455 0.004446 0.448155 -0.043437 4.753015 7 H 0.006461 0.000017 -0.000167 -0.043437 -0.006885 0.364297 8 C -0.021280 0.005192 0.000081 -0.038763 0.006461 0.653691 9 H 0.005192 0.003284 -0.000102 -0.012455 0.000017 -0.030980 10 H 0.000081 -0.000102 0.000001 0.004446 -0.000167 -0.020416 7 8 9 10 1 C 0.006461 -0.021280 0.005192 0.000081 2 H 0.000017 0.005192 0.003284 -0.000102 3 H -0.000167 0.000081 -0.000102 0.000001 4 C -0.043437 -0.038763 -0.012455 0.004446 5 H -0.006885 0.006461 0.000017 -0.000167 6 C 0.364297 0.653691 -0.030980 -0.020416 7 H 0.612880 -0.057728 0.006020 -0.008380 8 C -0.057728 5.057223 0.364830 0.364744 9 H 0.006020 0.364830 0.566517 -0.043071 10 H -0.008380 0.364744 -0.043071 0.558530 Mulliken charges: 1 1 C -0.334452 2 H 0.140749 3 H 0.144332 4 C -0.077552 5 H 0.126922 6 C -0.077552 7 H 0.126922 8 C -0.334452 9 H 0.140749 10 H 0.144332 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049370 4 C 0.049370 6 C 0.049370 8 C -0.049370 Electronic spatial extent (au): = 308.6326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0853 Tot= 0.0853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9022 YY= -22.7348 ZZ= -22.4613 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5361 YY= 1.6313 ZZ= 1.9048 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2946 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2105 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1153 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9118 YYYY= -264.1740 ZZZZ= -95.2414 XXXY= -0.0016 XXXZ= 0.0000 YYYX= -0.0007 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1202 XXZZ= -23.0032 YYZZ= -64.1133 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 1.044491210556D+02 E-N=-5.693481964912D+02 KE= 1.543940375291D+02 Symmetry A KE= 7.840339109034D+01 Symmetry B KE= 7.599064643874D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C4H6|XJ1213|02-Mar -2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-6.4469402556,-1.3910829742,-1.6129 726388|H,-5.7799660606,-1.6992704015,-2.4143978657|H,-7.5062435087,-1. 3676379335,-1.8503770209|C,-6.0018368764,-1.0557078316,-0.3944425385|H ,-6.7372386222,-0.7580827278,0.3525181935|C,-4.6060514677,-1.039549842 7,0.0708446491|H,-4.4722490856,-0.7318856241,1.1075637125|C,-3.5120224 665,-1.3570805603,-0.6346224994|H,-3.558202268,-1.6734952196,-1.673788 3433|H,-2.5228878071,-1.3099266225,-0.1891755057||Version=EM64W-G09Rev D.01|State=1-A|HF=-155.9859513|RMSD=4.969e-009|RMSF=7.166e-006|Dipole= -0.0102104,0.0102731,0.0302729|Quadrupole=1.2026725,-2.2495003,1.04682 78,-0.3367286,0.0422628,1.1303655|PG=C02 [X(C4H6)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 14:45:03 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cisbutadiene_opt_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.4469402556,-1.3910829742,-1.6129726388 H,0,-5.7799660606,-1.6992704015,-2.4143978657 H,0,-7.5062435087,-1.3676379335,-1.8503770209 C,0,-6.0018368764,-1.0557078316,-0.3944425385 H,0,-6.7372386222,-0.7580827278,0.3525181935 C,0,-4.6060514677,-1.0395498427,0.0708446491 H,0,-4.4722490856,-0.7318856241,1.1075637125 C,0,-3.5120224665,-1.3570805603,-0.6346224994 H,0,-3.558202268,-1.6734952196,-1.6737883433 H,0,-2.5228878071,-1.3099266225,-0.1891755057 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0858 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3399 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4714 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3399 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0858 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3224 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.5134 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1642 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.8767 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 127.2605 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.8628 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.8628 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 127.2605 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.8767 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 122.5134 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.1642 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.3224 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9999 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -179.9985 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0015 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0014 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -179.9985 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.9999 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0001 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 -6.446940 -1.391083 -1.612973 2 1 0 -5.779966 -1.699270 -2.414398 3 1 0 -7.506244 -1.367638 -1.850377 4 6 0 -6.001837 -1.055708 -0.394443 5 1 0 -6.737239 -0.758083 0.352518 6 6 0 -4.606051 -1.039550 0.070845 7 1 0 -4.472249 -0.731886 1.107564 8 6 0 -3.512022 -1.357081 -0.634622 9 1 0 -3.558202 -1.673495 -1.673788 10 1 0 -2.522888 -1.309927 -0.189176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087252 0.000000 3 H 1.085833 1.846113 0.000000 4 C 1.339929 2.131577 2.116668 0.000000 5 H 2.085214 3.075391 2.411571 1.089654 0.000000 6 C 2.519462 2.826612 3.494259 1.471384 2.168069 7 H 3.425677 3.879455 4.284707 2.168069 2.387668 8 C 3.093876 2.903147 4.175161 2.519462 3.425677 9 H 2.903147 2.342093 3.963806 2.826612 3.879455 10 H 4.175161 3.963806 5.253261 3.494259 4.284707 6 7 8 9 10 6 C 0.000000 7 H 1.089654 0.000000 8 C 1.339929 2.085214 0.000000 9 H 2.131577 3.075391 1.087252 0.000000 10 H 2.116668 2.411571 1.085833 1.846113 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 0.000013 1.546938 -0.503255 2 1 0 -0.000009 1.171047 -1.523462 3 1 0 0.000034 2.626631 -0.387941 4 6 0 0.000013 0.735692 0.563182 5 1 0 0.000033 1.193834 1.551844 6 6 0 -0.000013 -0.735692 0.563182 7 1 0 -0.000033 -1.193834 1.551844 8 6 0 -0.000013 -1.546938 -0.503255 9 1 0 0.000009 -1.171047 -1.523462 10 1 0 -0.000034 -2.626631 -0.387941 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4901059 5.6174742 4.4533712 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 104.4491210556 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\cisbutadiene_opt_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 (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) 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) = -155.985951308 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=5192700. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 4.75D-15 5.56D-09 XBig12= 8.04D+01 7.96D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.75D-15 5.56D-09 XBig12= 1.42D+01 1.12D+00. 18 vectors produced by pass 2 Test12= 4.75D-15 5.56D-09 XBig12= 4.17D-01 1.65D-01. 18 vectors produced by pass 3 Test12= 4.75D-15 5.56D-09 XBig12= 2.30D-03 1.15D-02. 18 vectors produced by pass 4 Test12= 4.75D-15 5.56D-09 XBig12= 7.38D-06 6.11D-04. 12 vectors produced by pass 5 Test12= 4.75D-15 5.56D-09 XBig12= 6.77D-09 1.46D-05. 3 vectors produced by pass 6 Test12= 4.75D-15 5.56D-09 XBig12= 5.68D-12 4.50D-07. 2 vectors produced by pass 7 Test12= 4.75D-15 5.56D-09 XBig12= 5.69D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 107 with 18 vectors. Isotropic polarizability for W= 0.000000 41.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (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 -10.18282 -10.18282 -0.79824 Alpha occ. eigenvalues -- -0.72472 -0.61822 -0.52662 -0.48756 -0.43654 Alpha occ. eigenvalues -- -0.41617 -0.35979 -0.34787 -0.31707 -0.22733 Alpha virt. eigenvalues -- -0.03015 0.09642 0.10083 0.11472 0.15316 Alpha virt. eigenvalues -- 0.19206 0.20165 0.21005 0.30619 0.34058 Alpha virt. eigenvalues -- 0.43252 0.46728 0.52744 0.53220 0.58678 Alpha virt. eigenvalues -- 0.59541 0.62691 0.64101 0.67720 0.68958 Alpha virt. eigenvalues -- 0.69326 0.83377 0.86035 0.88106 0.89353 Alpha virt. eigenvalues -- 0.93019 0.95614 0.98680 1.05510 1.07750 Alpha virt. eigenvalues -- 1.18332 1.23859 1.34036 1.45807 1.48272 Alpha virt. eigenvalues -- 1.52120 1.65585 1.75242 1.77711 1.87983 Alpha virt. eigenvalues -- 1.96074 2.00786 2.10517 2.16319 2.21994 Alpha virt. eigenvalues -- 2.25179 2.27872 2.54177 2.54996 2.55355 Alpha virt. eigenvalues -- 2.62112 2.86557 3.07909 4.06616 4.14857 Alpha virt. eigenvalues -- 4.20072 4.48263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057223 0.364830 0.364744 0.653691 -0.057728 -0.038763 2 H 0.364830 0.566517 -0.043071 -0.030980 0.006020 -0.012455 3 H 0.364744 -0.043071 0.558531 -0.020416 -0.008380 0.004446 4 C 0.653691 -0.030980 -0.020416 4.753015 0.364297 0.448155 5 H -0.057728 0.006020 -0.008380 0.364297 0.612880 -0.043437 6 C -0.038763 -0.012455 0.004446 0.448155 -0.043437 4.753015 7 H 0.006461 0.000017 -0.000167 -0.043437 -0.006885 0.364297 8 C -0.021280 0.005192 0.000081 -0.038763 0.006461 0.653691 9 H 0.005192 0.003284 -0.000102 -0.012455 0.000017 -0.030980 10 H 0.000081 -0.000102 0.000001 0.004446 -0.000167 -0.020416 7 8 9 10 1 C 0.006461 -0.021280 0.005192 0.000081 2 H 0.000017 0.005192 0.003284 -0.000102 3 H -0.000167 0.000081 -0.000102 0.000001 4 C -0.043437 -0.038763 -0.012455 0.004446 5 H -0.006885 0.006461 0.000017 -0.000167 6 C 0.364297 0.653691 -0.030980 -0.020416 7 H 0.612880 -0.057728 0.006020 -0.008380 8 C -0.057728 5.057223 0.364830 0.364744 9 H 0.006020 0.364830 0.566517 -0.043071 10 H -0.008380 0.364744 -0.043071 0.558531 Mulliken charges: 1 1 C -0.334452 2 H 0.140749 3 H 0.144332 4 C -0.077552 5 H 0.126922 6 C -0.077552 7 H 0.126922 8 C -0.334452 9 H 0.140749 10 H 0.144332 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049370 4 C 0.049370 6 C 0.049370 8 C -0.049370 APT charges: 1 1 C -0.114767 2 H 0.026779 3 H 0.026726 4 C 0.066552 5 H -0.005290 6 C 0.066552 7 H -0.005290 8 C -0.114766 9 H 0.026779 10 H 0.026726 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.061262 4 C 0.061262 6 C 0.061262 8 C -0.061262 Electronic spatial extent (au): = 308.6326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0853 Tot= 0.0853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9022 YY= -22.7348 ZZ= -22.4613 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5361 YY= 1.6313 ZZ= 1.9048 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2946 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2105 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1153 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.9118 YYYY= -264.1741 ZZZZ= -95.2414 XXXY= -0.0016 XXXZ= 0.0000 YYYX= -0.0007 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.1202 XXZZ= -23.0032 YYZZ= -64.1133 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 1.044491210556D+02 E-N=-5.693481942351D+02 KE= 1.543940366876D+02 Symmetry A KE= 7.840339063829D+01 Symmetry B KE= 7.599064604933D+01 Exact polarizability: 15.435 0.001 62.395 0.000 0.000 45.815 Approx polarizability: 21.397 0.001 91.740 0.000 0.000 71.475 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -125.3220 -5.2902 -1.3022 -0.0009 -0.0008 -0.0008 Low frequencies --- 3.5539 295.3369 518.2325 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.9514330 0.7661669 0.2510083 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- -125.3220 295.3369 518.2325 Red. masses -- 1.4351 2.5596 1.1877 Frc consts -- 0.0133 0.1315 0.1879 IR Inten -- 0.0000 0.0154 11.2365 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.24 0.07 0.04 0.00 0.00 2 1 0.49 0.00 0.00 0.00 0.49 -0.02 -0.33 0.00 0.00 3 1 -0.16 0.00 0.00 0.00 0.21 0.36 0.54 0.00 0.00 4 6 -0.12 0.00 0.00 0.00 0.00 -0.10 -0.08 0.00 0.00 5 1 -0.46 0.00 0.00 0.00 -0.12 -0.04 0.32 0.00 0.00 6 6 0.12 0.00 0.00 0.00 0.00 -0.10 -0.08 0.00 0.00 7 1 0.46 0.00 0.00 0.00 0.12 -0.04 0.32 0.00 0.00 8 6 -0.08 0.00 0.00 0.00 -0.24 0.07 0.04 0.00 0.00 9 1 -0.49 0.00 0.00 0.00 -0.49 -0.02 -0.33 0.00 0.00 10 1 0.16 0.00 0.00 0.00 -0.21 0.36 0.54 0.00 0.00 4 5 6 B A A Frequencies -- 568.5424 748.4718 888.3647 Red. masses -- 2.0792 1.7478 2.1209 Frc consts -- 0.3960 0.5769 0.9862 IR Inten -- 4.9258 0.0000 0.0471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.05 -0.01 0.00 0.00 0.00 0.14 -0.03 2 1 0.00 -0.48 0.20 0.27 0.00 0.00 0.00 -0.28 0.12 3 1 0.00 -0.03 -0.36 -0.62 0.00 0.00 0.00 0.20 -0.54 4 6 0.00 0.11 0.17 0.18 0.00 0.00 0.00 0.16 0.06 5 1 0.00 0.02 0.21 -0.07 0.00 0.00 0.00 0.12 0.08 6 6 0.00 0.11 -0.17 -0.18 0.00 0.00 0.00 -0.16 0.06 7 1 0.00 0.02 -0.21 0.07 0.00 0.00 0.00 -0.12 0.08 8 6 0.00 -0.07 -0.05 0.01 0.00 0.00 0.00 -0.14 -0.03 9 1 0.00 -0.48 -0.20 -0.27 0.00 0.00 0.00 0.28 0.12 10 1 0.00 -0.03 0.36 0.62 0.00 0.00 0.00 -0.20 -0.54 7 8 9 A B B Frequencies -- 927.1846 929.3763 1038.0399 Red. masses -- 1.4214 1.3630 1.0888 Frc consts -- 0.7199 0.6937 0.6912 IR Inten -- 0.0000 70.0271 25.7734 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 2 1 -0.52 0.00 0.00 -0.48 0.00 0.00 -0.36 0.00 0.00 3 1 -0.46 0.00 0.00 -0.50 0.00 0.00 0.23 0.00 0.00 4 6 -0.06 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 5 1 0.02 0.00 0.00 0.04 0.00 0.00 -0.56 0.00 0.00 6 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 7 1 -0.02 0.00 0.00 0.04 0.00 0.00 -0.56 0.00 0.00 8 6 -0.12 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 9 1 0.52 0.00 0.00 -0.48 0.00 0.00 -0.36 0.00 0.00 10 1 0.46 0.00 0.00 -0.50 0.00 0.00 0.23 0.00 0.00 10 11 12 A A B Frequencies -- 1039.9683 1073.7802 1121.8374 Red. masses -- 1.1235 1.4521 1.6120 Frc consts -- 0.7159 0.9864 1.1953 IR Inten -- 0.0000 0.0117 9.9663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.07 0.00 -0.12 -0.02 2 1 0.30 0.00 0.00 0.00 -0.35 0.21 0.00 0.31 -0.17 3 1 -0.19 0.00 0.00 0.00 0.05 -0.26 0.00 -0.17 0.48 4 6 -0.07 0.00 0.00 0.00 -0.09 -0.08 0.00 0.08 0.07 5 1 0.61 0.00 0.00 0.00 -0.48 0.10 0.00 0.29 -0.03 6 6 0.07 0.00 0.00 0.00 0.09 -0.08 0.00 0.08 -0.07 7 1 -0.61 0.00 0.00 0.00 0.48 0.10 0.00 0.29 0.03 8 6 0.00 0.00 0.00 0.00 -0.02 0.07 0.00 -0.12 0.02 9 1 -0.30 0.00 0.00 0.00 0.35 0.21 0.00 0.31 0.17 10 1 0.19 0.00 0.00 0.00 -0.05 -0.26 0.00 -0.17 -0.48 13 14 15 B A B Frequencies -- 1331.0724 1374.2067 1461.5101 Red. masses -- 1.2798 1.2639 1.1541 Frc consts -- 1.3360 1.4062 1.4525 IR Inten -- 0.2984 0.5186 2.9009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 -0.01 -0.08 0.00 0.01 -0.03 2 1 0.00 -0.27 0.20 0.00 0.28 -0.19 0.00 -0.40 0.14 3 1 0.00 -0.01 0.08 0.00 0.00 -0.05 0.00 -0.06 0.47 4 6 0.00 -0.02 -0.06 0.00 0.02 0.07 0.00 0.05 -0.06 5 1 0.00 0.52 -0.31 0.00 -0.51 0.33 0.00 -0.28 0.09 6 6 0.00 -0.02 0.06 0.00 -0.02 0.07 0.00 0.05 0.06 7 1 0.00 0.52 0.31 0.00 0.51 0.33 0.00 -0.28 -0.09 8 6 0.00 0.00 -0.09 0.00 0.01 -0.08 0.00 0.01 0.03 9 1 0.00 -0.27 -0.20 0.00 -0.28 -0.19 0.00 -0.40 -0.14 10 1 0.00 -0.01 -0.08 0.00 0.00 -0.05 0.00 -0.06 -0.47 16 17 18 A A B Frequencies -- 1488.7280 1690.5417 1724.2780 Red. masses -- 1.2999 4.2875 3.6379 Frc consts -- 1.6975 7.2194 6.3725 IR Inten -- 6.7536 1.7451 0.8278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.17 -0.19 0.00 -0.14 0.18 2 1 0.00 -0.38 0.12 0.00 -0.45 0.02 0.00 0.33 0.03 3 1 0.00 -0.07 0.52 0.00 0.13 0.32 0.00 -0.12 -0.30 4 6 0.00 0.11 -0.03 0.00 -0.24 0.16 0.00 0.16 -0.20 5 1 0.00 -0.18 0.10 0.00 0.17 -0.01 0.00 -0.41 0.03 6 6 0.00 -0.11 -0.03 0.00 0.24 0.16 0.00 0.16 0.20 7 1 0.00 0.18 0.10 0.00 -0.17 -0.01 0.00 -0.41 -0.03 8 6 0.00 0.00 -0.03 0.00 -0.17 -0.19 0.00 -0.14 -0.18 9 1 0.00 0.38 0.12 0.00 0.45 0.02 0.00 0.33 -0.03 10 1 0.00 0.07 0.52 0.00 -0.13 0.32 0.00 -0.12 0.30 19 20 21 B A B Frequencies -- 3147.7417 3161.9831 3165.6776 Red. masses -- 1.0842 1.0718 1.0636 Frc consts -- 6.3292 6.3136 6.2799 IR Inten -- 12.5737 39.9810 4.1324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 0.02 -0.04 2 1 0.00 -0.02 -0.03 0.00 0.11 0.27 0.00 0.20 0.52 3 1 0.00 0.12 0.02 0.00 -0.33 -0.04 0.00 -0.42 -0.06 4 6 0.00 0.02 0.05 0.00 -0.02 -0.04 0.00 0.00 0.01 5 1 0.00 -0.29 -0.63 0.00 0.23 0.50 0.00 -0.04 -0.09 6 6 0.00 0.02 -0.05 0.00 0.02 -0.04 0.00 0.00 -0.01 7 1 0.00 -0.29 0.63 0.00 -0.23 0.50 0.00 -0.04 0.09 8 6 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.02 0.04 9 1 0.00 -0.02 0.03 0.00 -0.11 0.27 0.00 0.20 -0.52 10 1 0.00 0.12 -0.02 0.00 0.33 -0.04 0.00 -0.42 0.06 22 23 24 A B A Frequencies -- 3172.6020 3244.5360 3247.8388 Red. masses -- 1.0774 1.1157 1.1161 Frc consts -- 6.3896 6.9197 6.9363 IR Inten -- 0.3882 19.2233 11.7187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.00 0.06 0.04 0.00 -0.06 -0.04 2 1 0.00 -0.17 -0.43 0.00 -0.15 -0.41 0.00 0.15 0.42 3 1 0.00 0.32 0.04 0.00 -0.55 -0.06 0.00 0.53 0.05 4 6 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.00 0.18 0.38 0.00 -0.03 -0.07 0.00 0.04 0.08 6 6 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 -0.18 0.38 0.00 -0.03 0.07 0.00 -0.04 0.08 8 6 0.00 0.02 0.04 0.00 0.06 -0.04 0.00 0.06 -0.04 9 1 0.00 0.17 -0.43 0.00 -0.15 0.41 0.00 -0.15 0.42 10 1 0.00 -0.32 0.04 0.00 -0.55 0.06 0.00 -0.53 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.98010 321.27272 405.25282 X 0.00001 0.00000 1.00000 Y 1.00000 0.00000 -0.00001 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03136 0.26960 0.21373 Rotational constants (GHZ): 21.49011 5.61747 4.45337 1 imaginary frequencies ignored. Zero-point vibrational energy 223461.5 (Joules/Mol) 53.40859 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 424.92 745.62 818.00 1076.88 1278.16 (Kelvin) 1334.01 1337.16 1493.51 1496.28 1544.93 1614.07 1915.11 1977.17 2102.78 2141.94 2432.31 2480.85 4528.89 4549.38 4554.70 4564.66 4668.16 4672.91 Zero-point correction= 0.085112 (Hartree/Particle) Thermal correction to Energy= 0.089155 Thermal correction to Enthalpy= 0.090099 Thermal correction to Gibbs Free Energy= 0.059694 Sum of electronic and zero-point Energies= -155.900839 Sum of electronic and thermal Energies= -155.896797 Sum of electronic and thermal Enthalpies= -155.895852 Sum of electronic and thermal Free Energies= -155.926257 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.945 13.856 63.993 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.529 Vibrational 54.168 7.894 3.580 Vibration 1 0.690 1.682 1.443 Vibration 2 0.873 1.210 0.614 Vibration 3 0.925 1.099 0.507 Q Log10(Q) Ln(Q) Total Bot 0.348970D-27 -27.457212 -63.222567 Total V=0 0.491483D+12 11.691508 26.920693 Vib (Bot) 0.119391D-38 -38.923029 -89.623586 Vib (Bot) 1 0.645611D+00 -0.190029 -0.437557 Vib (Bot) 2 0.311974D+00 -0.505881 -1.164834 Vib (Bot) 3 0.271091D+00 -0.566884 -1.305299 Vib (V=0) 0.168148D+01 0.225692 0.519674 Vib (V=0) 1 0.131659D+01 0.119450 0.275043 Vib (V=0) 2 0.108935D+01 0.037166 0.085577 Vib (V=0) 3 0.106876D+01 0.028881 0.066501 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.187156D+05 4.272205 9.837115 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019601 -0.000000082 0.000005620 2 1 -0.000002160 0.000000651 0.000001658 3 1 -0.000005486 0.000001134 0.000001946 4 6 -0.000014389 -0.000001303 -0.000008649 5 1 0.000005348 -0.000000376 0.000000400 6 6 0.000016716 -0.000001038 0.000001752 7 1 -0.000004507 -0.000000470 -0.000002892 8 6 -0.000019042 -0.000000480 -0.000007278 9 1 0.000000729 0.000000789 0.000002586 10 1 0.000003191 0.000001175 0.000004858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019601 RMS 0.000007171 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012786 RMS 0.000004498 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 --- -0.00227 0.02351 0.02428 0.02885 0.02975 Eigenvalues --- 0.03867 0.03891 0.10577 0.11033 0.11147 Eigenvalues --- 0.11540 0.13876 0.13899 0.17339 0.19244 Eigenvalues --- 0.34912 0.35332 0.35420 0.36090 0.36438 Eigenvalues --- 0.36597 0.36919 0.61124 0.62592 Eigenvalue 1 is -2.27D-03 should be greater than 0.000000 Eigenvector: D6 D5 D8 D7 D11 1 -0.52592 -0.49260 -0.49260 -0.45927 -0.08260 D1 D3 D12 D9 D2 1 -0.08260 -0.06090 -0.06090 -0.04839 -0.04839 Angle between quadratic step and forces= 41.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.29D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05461 0.00000 0.00000 -0.00001 -0.00001 2.05460 R2 2.05193 0.00000 0.00000 0.00002 0.00002 2.05194 R3 2.53210 -0.00001 0.00000 -0.00002 -0.00002 2.53208 R4 2.05915 0.00000 0.00000 -0.00001 -0.00001 2.05914 R5 2.78051 0.00000 0.00000 0.00001 0.00001 2.78052 R6 2.05915 0.00000 0.00000 -0.00001 -0.00001 2.05914 R7 2.53210 -0.00001 0.00000 -0.00002 -0.00002 2.53208 R8 2.05461 0.00000 0.00000 -0.00001 -0.00001 2.05460 R9 2.05193 0.00000 0.00000 0.00002 0.00002 2.05194 A1 2.03021 0.00000 0.00000 0.00001 0.00001 2.03022 A2 2.13826 0.00000 0.00000 0.00002 0.00002 2.13829 A3 2.11471 0.00000 0.00000 -0.00003 -0.00003 2.11468 A4 2.05734 0.00001 0.00000 0.00004 0.00004 2.05738 A5 2.22111 -0.00001 0.00000 -0.00003 -0.00003 2.22109 A6 2.00473 0.00000 0.00000 -0.00002 -0.00002 2.00472 A7 2.00473 0.00000 0.00000 -0.00002 -0.00002 2.00472 A8 2.22111 -0.00001 0.00000 -0.00003 -0.00003 2.22109 A9 2.05734 0.00001 0.00000 0.00004 0.00004 2.05738 A10 2.13826 0.00000 0.00000 0.00002 0.00002 2.13829 A11 2.11471 0.00000 0.00000 -0.00003 -0.00003 2.11468 A12 2.03021 0.00000 0.00000 0.00001 0.00001 2.03022 D1 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14154 D6 0.00003 0.00000 0.00000 0.00003 0.00003 0.00005 D7 0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 D8 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14154 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 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.168613D-09 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) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3399 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4714 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3399 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3224 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5134 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1642 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8767 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2605 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8628 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.8628 -DE/DX = 0.0 ! ! A8 A(4,6,8) 127.2605 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.8767 -DE/DX = 0.0 ! ! A10 A(6,8,9) 122.5134 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.1642 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3224 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9999 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0001 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -179.9985 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0015 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0014 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -179.9985 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0001 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.9999 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C4H6|XJ1213|02-Mar -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-6.4469402556,-1.3910829742,-1.612 9726388|H,-5.7799660606,-1.6992704015,-2.4143978657|H,-7.5062435087,-1 .3676379335,-1.8503770209|C,-6.0018368764,-1.0557078316,-0.3944425385| H,-6.7372386222,-0.7580827278,0.3525181935|C,-4.6060514677,-1.03954984 27,0.0708446491|H,-4.4722490856,-0.7318856241,1.1075637125|C,-3.512022 4665,-1.3570805603,-0.6346224994|H,-3.558202268,-1.6734952196,-1.67378 83433|H,-2.5228878071,-1.3099266225,-0.1891755057||Version=EM64W-G09Re vD.01|State=1-A|HF=-155.9859513|RMSD=1.802e-009|RMSF=7.171e-006|ZeroPo int=0.085112|Thermal=0.0891548|Dipole=-0.0102104,0.0102731,0.0302729|D 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ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 02 14:45:33 2016.