Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9320. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2 _diene_b3lyp_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; ------------------------- exercise2_diene_b3lyp_opt ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.27189 -0.72678 -0.08044 C -1.2706 0.72906 0.08045 C -0.11968 1.4191 0.04871 C 1.2029 0.74677 -0.18468 C 1.20141 -0.74894 0.18466 C -0.12226 -1.41888 -0.04872 H -2.23662 -1.20624 -0.2266 H -2.23448 1.21025 0.22658 H -0.08532 2.49978 0.15941 H 1.46308 0.86475 -1.25935 H 2.00018 -1.26823 -0.37961 H -0.09008 -2.49959 -0.15949 H 1.46139 -0.8672 1.25947 H 2.00255 1.26452 0.37972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,8) 1.0872 estimate D2E/DX2 ! ! R6 R(3,4) 1.5019 estimate D2E/DX2 ! ! R7 R(3,9) 1.0869 estimate D2E/DX2 ! ! R8 R(4,5) 1.5406 estimate D2E/DX2 ! ! R9 R(4,10) 1.112 estimate D2E/DX2 ! ! R10 R(4,14) 1.1073 estimate D2E/DX2 ! ! R11 R(5,6) 1.5018 estimate D2E/DX2 ! ! R12 R(5,11) 1.1073 estimate D2E/DX2 ! ! R13 R(5,13) 1.1121 estimate D2E/DX2 ! ! R14 R(6,12) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6074 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.9937 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.3987 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6054 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.9954 estimate D2E/DX2 ! ! A6 A(3,2,8) 122.3991 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.9102 estimate D2E/DX2 ! ! A8 A(2,3,9) 122.4014 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.6635 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.3589 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.9823 estimate D2E/DX2 ! ! A12 A(3,4,14) 110.3294 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.5678 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.4185 estimate D2E/DX2 ! ! A15 A(10,4,14) 105.9042 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.3712 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4162 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.5541 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.33 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.9867 estimate D2E/DX2 ! ! A21 A(11,5,13) 105.902 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9084 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.3885 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.6781 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.6729 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.1847 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.1832 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 10.9591 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.5511 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6578 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.6007 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.494 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 1.5511 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.6543 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.5991 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.4959 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -23.4079 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 98.1756 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -146.5157 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 158.3688 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -80.0477 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 35.261 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 32.6448 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 156.2605 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -88.0505 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -88.0465 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 35.5692 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 151.2582 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 156.2527 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -80.1316 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 35.5575 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -23.4118 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 158.3621 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -146.5259 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 35.2481 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 98.1653 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -80.0608 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271886 -0.726779 -0.080442 2 6 0 -1.270600 0.729055 0.080445 3 6 0 -0.119684 1.419102 0.048713 4 6 0 1.202904 0.746765 -0.184680 5 6 0 1.201406 -0.748942 0.184658 6 6 0 -0.122257 -1.418875 -0.048717 7 1 0 -2.236620 -1.206242 -0.226604 8 1 0 -2.234476 1.210253 0.226583 9 1 0 -0.085319 2.499778 0.159409 10 1 0 1.463084 0.864752 -1.259351 11 1 0 2.000184 -1.268228 -0.379606 12 1 0 -0.090079 -2.499593 -0.159493 13 1 0 1.461385 -0.867197 1.259469 14 1 0 2.002547 1.264521 0.379723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464698 0.000000 3 C 2.439069 1.342304 0.000000 4 C 2.882149 2.487735 1.501915 0.000000 5 C 2.487558 2.882039 2.542474 1.540634 0.000000 6 C 1.342256 2.439053 2.839650 2.542545 1.501785 7 H 1.087180 2.184685 3.383733 3.955543 3.492604 8 H 2.184705 1.087182 2.132510 3.492784 3.955438 9 H 3.446178 2.132273 1.086874 2.202492 3.494350 10 H 3.376812 3.047375 2.126850 1.111995 2.181203 11 H 3.330031 3.859898 3.449499 2.175741 1.107293 12 H 2.132085 3.446066 3.924334 3.494464 2.202533 13 H 3.047269 3.376664 3.031975 2.181113 1.112112 14 H 3.859914 3.330132 2.153445 1.107272 2.175755 6 7 8 9 10 6 C 0.000000 7 H 2.132460 0.000000 8 H 3.383722 2.458624 0.000000 9 H 3.924350 4.302521 2.507242 0.000000 10 H 3.032143 4.363874 3.999915 2.661530 0.000000 11 H 2.153355 4.240019 4.943954 4.340245 2.368973 12 H 1.086857 2.506970 4.302377 5.009534 3.865336 13 H 2.126881 3.999826 4.363719 3.865093 3.056813 14 H 3.449488 4.943970 4.240137 2.435895 1.771270 11 12 13 14 11 H 0.000000 12 H 2.435962 0.000000 13 H 1.771355 2.661806 0.000000 14 H 2.644126 4.340322 2.368761 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271883 -0.726784 -0.080442 2 6 0 -1.270603 0.729050 0.080445 3 6 0 -0.119690 1.419102 0.048713 4 6 0 1.202901 0.746770 -0.184680 5 6 0 1.201409 -0.748937 0.184658 6 6 0 -0.122252 -1.418875 -0.048717 7 1 0 -2.236615 -1.206251 -0.226604 8 1 0 -2.234481 1.210244 0.226583 9 1 0 -0.085329 2.499778 0.159409 10 1 0 1.463081 0.864758 -1.259351 11 1 0 2.000189 -1.268220 -0.379606 12 1 0 -0.090069 -2.499593 -0.159493 13 1 0 1.461388 -0.867191 1.259469 14 1 0 2.002542 1.264529 0.379723 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833418 5.0085984 2.6463076 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3730126010 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.417421915 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83032 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47832 -0.44086 -0.41871 Alpha occ. eigenvalues -- -0.40869 -0.38387 -0.36357 -0.32907 -0.31185 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09755 0.13410 0.13701 Alpha virt. eigenvalues -- 0.14997 0.16855 0.17484 0.19443 0.21604 Alpha virt. eigenvalues -- 0.23696 0.26268 0.26640 0.34702 0.42527 Alpha virt. eigenvalues -- 0.48709 0.50165 0.52890 0.54721 0.58424 Alpha virt. eigenvalues -- 0.58821 0.60856 0.61082 0.63701 0.64829 Alpha virt. eigenvalues -- 0.65612 0.66084 0.71690 0.73289 0.76722 Alpha virt. eigenvalues -- 0.83293 0.85247 0.85691 0.86747 0.87676 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93845 0.94476 0.96801 Alpha virt. eigenvalues -- 1.04681 1.06102 1.07629 1.16823 1.23547 Alpha virt. eigenvalues -- 1.34777 1.36554 1.41136 1.49503 1.51542 Alpha virt. eigenvalues -- 1.58328 1.62081 1.72413 1.75288 1.85144 Alpha virt. eigenvalues -- 1.87242 1.87531 1.93253 1.96221 2.00910 Alpha virt. eigenvalues -- 2.04280 2.06397 2.16607 2.19667 2.21812 Alpha virt. eigenvalues -- 2.23962 2.33846 2.36177 2.39492 2.51280 Alpha virt. eigenvalues -- 2.53997 2.56758 2.61867 2.67864 2.69151 Alpha virt. eigenvalues -- 2.74925 2.96033 3.20046 4.09491 4.16570 Alpha virt. eigenvalues -- 4.17129 4.36370 4.39079 4.62036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825964 0.429162 -0.031663 -0.028923 -0.030640 0.670272 2 C 0.429162 4.825983 0.670245 -0.030637 -0.028928 -0.031674 3 C -0.031663 0.670245 4.922853 0.372500 -0.028680 -0.037662 4 C -0.028923 -0.030637 0.372500 5.040198 0.362501 -0.028674 5 C -0.030640 -0.028928 -0.028680 0.362501 5.040200 0.372525 6 C 0.670272 -0.031674 -0.037662 -0.028674 0.372525 4.922744 7 H 0.361992 -0.049165 0.006188 -0.000089 0.006351 -0.049845 8 H -0.049162 0.361995 -0.049847 0.006348 -0.000089 0.006189 9 H 0.005227 -0.035665 0.361645 -0.055435 0.004289 0.000227 10 H 0.003187 -0.006243 -0.041557 0.360152 -0.035404 0.001171 11 H 0.002299 0.000789 0.003499 -0.032530 0.365522 -0.030333 12 H -0.035672 0.005229 0.000227 0.004288 -0.055429 0.361656 13 H -0.006249 0.003189 0.001172 -0.035418 0.360137 -0.041557 14 H 0.000788 0.002296 -0.030327 0.365536 -0.032521 0.003498 7 8 9 10 11 12 1 C 0.361992 -0.049162 0.005227 0.003187 0.002299 -0.035672 2 C -0.049165 0.361995 -0.035665 -0.006243 0.000789 0.005229 3 C 0.006188 -0.049847 0.361645 -0.041557 0.003499 0.000227 4 C -0.000089 0.006348 -0.055435 0.360152 -0.032530 0.004288 5 C 0.006351 -0.000089 0.004289 -0.035404 0.365522 -0.055429 6 C -0.049845 0.006189 0.000227 0.001171 -0.030333 0.361656 7 H 0.615760 -0.005756 -0.000167 0.000013 -0.000145 -0.007570 8 H -0.005756 0.615748 -0.007566 -0.000180 0.000009 -0.000167 9 H -0.000167 -0.007566 0.604649 0.002232 -0.000150 0.000012 10 H 0.000013 -0.000180 0.002232 0.609649 -0.009103 -0.000052 11 H -0.000145 0.000009 -0.000150 -0.009103 0.600985 -0.004141 12 H -0.007570 -0.000167 0.000012 -0.000052 -0.004141 0.604644 13 H -0.000180 0.000013 -0.000053 0.006398 -0.037866 0.002231 14 H 0.000009 -0.000145 -0.004138 -0.037875 0.001300 -0.000150 13 14 1 C -0.006249 0.000788 2 C 0.003189 0.002296 3 C 0.001172 -0.030327 4 C -0.035418 0.365536 5 C 0.360137 -0.032521 6 C -0.041557 0.003498 7 H -0.000180 0.000009 8 H 0.000013 -0.000145 9 H -0.000053 -0.004138 10 H 0.006398 -0.037875 11 H -0.037866 0.001300 12 H 0.002231 -0.000150 13 H 0.609702 -0.009107 14 H -0.009107 0.600959 Mulliken charges: 1 1 C -0.116585 2 C -0.116576 3 C -0.118595 4 C -0.299816 5 C -0.299834 6 C -0.118538 7 H 0.122604 8 H 0.122610 9 H 0.124893 10 H 0.147614 11 H 0.139865 12 H 0.124895 13 H 0.147588 14 H 0.139876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006019 2 C 0.006033 3 C 0.006298 4 C -0.012326 5 C -0.012381 6 C 0.006357 Electronic spatial extent (au): = 510.9032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= -0.0003 Z= -0.0001 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1729 YY= -34.7567 ZZ= -38.5357 XY= 0.0002 XZ= 0.0004 YZ= 0.4019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6488 YY= 1.0651 ZZ= -2.7139 XY= 0.0002 XZ= 0.0004 YZ= 0.4019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6532 YYY= -0.0023 ZZZ= -0.0004 XYY= 0.6957 XXY= 0.0062 XXZ= -0.0008 XZZ= 2.9727 YZZ= -0.0026 YYZ= -0.0001 XYZ= -0.4094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9747 YYYY= -298.6331 ZZZZ= -58.1545 XXXY= -0.0038 XXXZ= 0.0078 YYYX= 0.0129 YYYZ= 3.7716 ZZZX= -0.0017 ZZZY= -1.5722 XXYY= -104.0351 XXZZ= -65.0886 YYZZ= -66.6054 XXYZ= 2.9604 YYXZ= -0.0023 ZZXY= -0.0017 N-N= 2.183730126010D+02 E-N=-9.765306644735D+02 KE= 2.310711482109D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001068521 0.000082892 -0.001528567 2 6 0.001124653 -0.000047658 0.001527082 3 6 -0.001448123 0.004580579 0.003878318 4 6 0.008310508 0.000068288 -0.004605783 5 6 0.008437966 -0.000079609 0.004669877 6 6 -0.001492858 -0.004601357 -0.003889976 7 1 0.001282615 -0.003301047 0.000444965 8 1 0.001291073 0.003298328 -0.000444892 9 1 -0.004410431 0.001351210 -0.000325989 10 1 -0.000444909 -0.000072803 0.005021905 11 1 -0.004436222 0.002310588 0.004580823 12 1 -0.004384632 -0.001352888 0.000329073 13 1 -0.000463671 0.000064276 -0.005083561 14 1 -0.004434489 -0.002300798 -0.004573274 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437966 RMS 0.003375066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006618093 RMS 0.002399591 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00533 0.01266 0.01442 0.01666 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03850 0.05424 Eigenvalues --- 0.05795 0.09484 0.09546 0.09665 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21055 Eigenvalues --- 0.21198 0.21999 0.27765 0.31018 0.31647 Eigenvalues --- 0.32377 0.32390 0.32888 0.32891 0.35140 Eigenvalues --- 0.35141 0.35176 0.35178 0.35488 0.53760 Eigenvalues --- 0.55625 RFO step: Lambda=-2.16663574D-03 EMin= 5.33463191D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02481095 RMS(Int)= 0.00052503 Iteration 2 RMS(Cart)= 0.00054504 RMS(Int)= 0.00025789 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76788 0.00396 0.00000 0.01208 0.01216 2.78004 R2 2.53650 -0.00175 0.00000 -0.00267 -0.00261 2.53389 R3 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R4 2.53659 -0.00181 0.00000 -0.00279 -0.00272 2.53387 R5 2.05448 0.00026 0.00000 0.00072 0.00072 2.05520 R6 2.83821 0.00590 0.00000 0.01748 0.01748 2.85569 R7 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R8 2.91138 0.00332 0.00000 0.01026 0.01007 2.92145 R9 2.10137 -0.00497 0.00000 -0.01523 -0.01523 2.08614 R10 2.09244 -0.00661 0.00000 -0.01996 -0.01996 2.07248 R11 2.83796 0.00595 0.00000 0.01764 0.01764 2.85560 R12 2.09248 -0.00662 0.00000 -0.01999 -0.01999 2.07249 R13 2.10159 -0.00503 0.00000 -0.01543 -0.01543 2.08616 R14 2.05386 0.00118 0.00000 0.00334 0.00334 2.05720 A1 2.10500 0.00166 0.00000 0.00534 0.00523 2.11022 A2 2.04193 0.00276 0.00000 0.01949 0.01935 2.06128 A3 2.13626 -0.00442 0.00000 -0.02477 -0.02490 2.11136 A4 2.10496 0.00167 0.00000 0.00537 0.00525 2.11021 A5 2.04195 0.00275 0.00000 0.01948 0.01934 2.06130 A6 2.13627 -0.00443 0.00000 -0.02479 -0.02492 2.11135 A7 2.12773 -0.00197 0.00000 -0.01441 -0.01469 2.11304 A8 2.13631 -0.00352 0.00000 -0.02115 -0.02130 2.11501 A9 2.01871 0.00547 0.00000 0.03446 0.03422 2.05293 A10 1.97849 0.00004 0.00000 -0.00618 -0.00670 1.97178 A11 1.88465 0.00055 0.00000 0.00728 0.00763 1.89227 A12 1.92561 -0.00071 0.00000 -0.00301 -0.00301 1.92260 A13 1.91232 0.00014 0.00000 0.00590 0.00589 1.91821 A14 1.90971 0.00065 0.00000 0.00581 0.00612 1.91583 A15 1.84838 -0.00073 0.00000 -0.01003 -0.01011 1.83827 A16 1.97870 0.00000 0.00000 -0.00637 -0.00689 1.97181 A17 1.90967 0.00067 0.00000 0.00588 0.00619 1.91586 A18 1.91208 0.00016 0.00000 0.00606 0.00605 1.91813 A19 1.92562 -0.00069 0.00000 -0.00297 -0.00296 1.92266 A20 1.88472 0.00055 0.00000 0.00723 0.00757 1.89230 A21 1.84834 -0.00074 0.00000 -0.01005 -0.01012 1.83822 A22 2.12770 -0.00197 0.00000 -0.01438 -0.01466 2.11304 A23 2.13608 -0.00349 0.00000 -0.02098 -0.02113 2.11495 A24 2.01896 0.00544 0.00000 0.03427 0.03403 2.05299 D1 0.18628 0.00064 0.00000 0.02381 0.02407 0.21035 D2 -2.95283 -0.00003 0.00000 -0.00572 -0.00575 -2.95858 D3 -2.95280 -0.00003 0.00000 -0.00573 -0.00575 -2.95856 D4 0.19127 -0.00069 0.00000 -0.03526 -0.03558 0.15569 D5 0.02707 -0.00013 0.00000 -0.00070 -0.00082 0.02626 D6 3.13562 -0.00079 0.00000 -0.04151 -0.04075 3.09487 D7 -3.11717 0.00058 0.00000 0.03054 0.02994 -3.08723 D8 -0.00862 -0.00008 0.00000 -0.01027 -0.01000 -0.01862 D9 0.02707 -0.00014 0.00000 -0.00070 -0.00083 0.02624 D10 3.13556 -0.00080 0.00000 -0.04151 -0.04075 3.09481 D11 -3.11714 0.00058 0.00000 0.03053 0.02992 -3.08722 D12 -0.00866 -0.00008 0.00000 -0.01028 -0.01000 -0.01866 D13 -0.40854 -0.00058 0.00000 -0.03991 -0.03985 -0.44840 D14 1.71349 0.00001 0.00000 -0.03128 -0.03136 1.68213 D15 -2.55718 -0.00092 0.00000 -0.04076 -0.04074 -2.59792 D16 2.76406 0.00019 0.00000 -0.00076 -0.00035 2.76371 D17 -1.39710 0.00078 0.00000 0.00787 0.00815 -1.38895 D18 0.61542 -0.00016 0.00000 -0.00161 -0.00124 0.61418 D19 0.56976 0.00121 0.00000 0.06010 0.06038 0.63014 D20 2.72726 0.00081 0.00000 0.05614 0.05626 2.78352 D21 -1.53677 0.00039 0.00000 0.05080 0.05102 -1.48576 D22 -1.53670 0.00038 0.00000 0.05071 0.05093 -1.48577 D23 0.62080 -0.00002 0.00000 0.04675 0.04682 0.66762 D24 2.63995 -0.00043 0.00000 0.04141 0.04157 2.68152 D25 2.72712 0.00081 0.00000 0.05617 0.05629 2.78341 D26 -1.39856 0.00041 0.00000 0.05221 0.05218 -1.34638 D27 0.62059 -0.00001 0.00000 0.04687 0.04693 0.66752 D28 -0.40861 -0.00057 0.00000 -0.03987 -0.03980 -0.44842 D29 2.76394 0.00019 0.00000 -0.00071 -0.00030 2.76365 D30 -2.55736 -0.00092 0.00000 -0.04070 -0.04068 -2.59804 D31 0.61519 -0.00015 0.00000 -0.00154 -0.00117 0.61402 D32 1.71331 0.00002 0.00000 -0.03120 -0.03127 1.68203 D33 -1.39732 0.00078 0.00000 0.00796 0.00824 -1.38909 Item Value Threshold Converged? Maximum Force 0.006618 0.000450 NO RMS Force 0.002400 0.000300 NO Maximum Displacement 0.089606 0.001800 NO RMS Displacement 0.024945 0.001200 NO Predicted change in Energy=-1.134329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261645 -0.727761 -0.098650 2 6 0 -1.260323 0.730083 0.098643 3 6 0 -0.115572 1.427735 0.071324 4 6 0 1.206610 0.746593 -0.196067 5 6 0 1.205219 -0.748806 0.196088 6 6 0 -0.118161 -1.427508 -0.071322 7 1 0 -2.218539 -1.224555 -0.241303 8 1 0 -2.216305 1.228635 0.241266 9 1 0 -0.113449 2.511535 0.173676 10 1 0 1.443404 0.853571 -1.268988 11 1 0 2.011685 -1.271606 -0.332188 12 1 0 -0.118074 -2.511304 -0.173737 13 1 0 1.441777 -0.856131 1.269038 14 1 0 2.013961 1.267888 0.332329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471134 0.000000 3 C 2.447148 1.340865 0.000000 4 C 2.876715 2.484529 1.511164 0.000000 5 C 2.484499 2.876718 2.548997 1.545964 0.000000 6 C 1.340877 2.447166 2.858805 2.548978 1.511118 7 H 1.087566 2.203259 3.399242 3.952102 3.484217 8 H 2.203270 1.087564 2.116979 3.484246 3.952105 9 H 3.447543 2.120028 1.088625 2.234791 3.516989 10 H 3.344786 3.032458 2.134598 1.103937 2.184214 11 H 3.326409 3.859845 3.460417 2.177108 1.096714 12 H 2.120005 3.447537 3.946655 3.516984 2.234787 13 H 3.032416 3.344734 3.012623 2.184161 1.103948 14 H 3.859787 3.326376 2.151415 1.096708 2.177081 6 7 8 9 10 6 C 0.000000 7 H 2.116996 0.000000 8 H 3.399267 2.500203 0.000000 9 H 3.946658 4.308361 2.464224 0.000000 10 H 3.012675 4.334117 3.976809 2.693310 0.000000 11 H 2.151417 4.231461 4.945295 4.368552 2.391007 12 H 1.088624 2.464191 4.308357 5.034841 3.867838 13 H 2.134583 3.976780 4.334066 3.867780 3.060174 14 H 3.460352 4.945238 4.231428 2.469353 1.749689 11 12 13 14 11 H 0.000000 12 H 2.469378 0.000000 13 H 1.749669 2.693387 0.000000 14 H 2.624999 4.368520 2.390874 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264893 -0.730103 -0.092329 2 6 0 -1.265314 0.729395 0.092337 3 6 0 -0.121399 1.428153 0.058960 4 6 0 1.201595 0.746305 -0.202548 5 6 0 1.201997 -0.745644 0.202538 6 6 0 -0.120571 -1.428218 -0.058964 7 1 0 -2.221192 -1.229258 -0.230659 8 1 0 -2.221891 1.228018 0.230655 9 1 0 -0.120573 2.512801 0.151926 10 1 0 1.438254 0.844274 -1.276359 11 1 0 2.009084 -1.272032 -0.321207 12 1 0 -0.119189 -2.512859 -0.151993 13 1 0 1.438691 -0.843393 1.276373 14 1 0 2.008326 1.273121 0.321301 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297870 5.0253993 2.6431141 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1136405109 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_diene_b3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001394 -0.000004 -0.000595 Ang= 0.17 deg. 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 canonical form, NReq=17066918. 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) = -233.418608632 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001295224 0.002742567 0.001186093 2 6 -0.001305830 -0.002743682 -0.001185488 3 6 0.001778951 0.000964156 0.000028061 4 6 0.000694786 -0.000841127 -0.000493987 5 6 0.000723919 0.000849091 0.000506869 6 6 0.001743565 -0.000970526 -0.000036226 7 1 0.000188389 -0.000493320 -0.000198300 8 1 0.000187315 0.000491586 0.000198440 9 1 -0.000941893 -0.000382928 0.000531925 10 1 -0.000786939 -0.000560976 0.000209907 11 1 0.000367298 0.000385671 -0.000024041 12 1 -0.000936373 0.000384053 -0.000529879 13 1 -0.000789971 0.000559338 -0.000214244 14 1 0.000372007 -0.000383903 0.000020870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743682 RMS 0.000951769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058705 RMS 0.000496516 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.5922D-01 Trust test= 1.05D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01271 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03920 0.05402 Eigenvalues --- 0.05904 0.09467 0.09518 0.09751 0.12182 Eigenvalues --- 0.13971 0.15957 0.15996 0.15999 0.20855 Eigenvalues --- 0.21215 0.21999 0.28133 0.30900 0.31009 Eigenvalues --- 0.32240 0.32384 0.32889 0.33077 0.35139 Eigenvalues --- 0.35140 0.35177 0.35194 0.37445 0.53757 Eigenvalues --- 0.56297 RFO step: Lambda=-2.37507801D-04 EMin= 5.04729259D-03 Quartic linear search produced a step of 0.10560. Iteration 1 RMS(Cart)= 0.02040902 RMS(Int)= 0.00023862 Iteration 2 RMS(Cart)= 0.00026610 RMS(Int)= 0.00007479 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78004 -0.00206 0.00128 -0.00561 -0.00426 2.77578 R2 2.53389 0.00107 -0.00028 0.00239 0.00215 2.53604 R3 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R4 2.53387 0.00108 -0.00029 0.00241 0.00217 2.53603 R5 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R6 2.85569 0.00043 0.00185 0.00083 0.00265 2.85833 R7 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R8 2.92145 -0.00141 0.00106 -0.00658 -0.00560 2.91585 R9 2.08614 -0.00043 -0.00161 -0.00124 -0.00285 2.08329 R10 2.07248 0.00010 -0.00211 0.00062 -0.00149 2.07098 R11 2.85560 0.00045 0.00186 0.00089 0.00273 2.85833 R12 2.07249 0.00010 -0.00211 0.00060 -0.00151 2.07098 R13 2.08616 -0.00043 -0.00163 -0.00126 -0.00289 2.08327 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00073 2.05647 A1 2.11022 -0.00006 0.00055 -0.00130 -0.00081 2.10941 A2 2.06128 0.00059 0.00204 0.00424 0.00629 2.06757 A3 2.11136 -0.00052 -0.00263 -0.00273 -0.00535 2.10600 A4 2.11021 -0.00006 0.00055 -0.00129 -0.00080 2.10942 A5 2.06130 0.00058 0.00204 0.00422 0.00627 2.06757 A6 2.11135 -0.00052 -0.00263 -0.00272 -0.00534 2.10600 A7 2.11304 0.00009 -0.00155 -0.00220 -0.00390 2.10914 A8 2.11501 -0.00108 -0.00225 -0.00563 -0.00784 2.10717 A9 2.05293 0.00099 0.00361 0.00780 0.01144 2.06438 A10 1.97178 -0.00007 -0.00071 -0.00596 -0.00697 1.96482 A11 1.89227 0.00000 0.00081 -0.00159 -0.00071 1.89156 A12 1.92260 0.00034 -0.00032 0.00663 0.00639 1.92900 A13 1.91821 -0.00011 0.00062 -0.00216 -0.00151 1.91670 A14 1.91583 -0.00042 0.00065 -0.00196 -0.00118 1.91465 A15 1.83827 0.00028 -0.00107 0.00586 0.00475 1.84302 A16 1.97181 -0.00007 -0.00073 -0.00597 -0.00699 1.96481 A17 1.91586 -0.00042 0.00065 -0.00199 -0.00121 1.91465 A18 1.91813 -0.00011 0.00064 -0.00210 -0.00143 1.91669 A19 1.92266 0.00034 -0.00031 0.00659 0.00635 1.92901 A20 1.89230 0.00000 0.00080 -0.00160 -0.00072 1.89157 A21 1.83822 0.00028 -0.00107 0.00590 0.00479 1.84301 A22 2.11304 0.00009 -0.00155 -0.00220 -0.00390 2.10914 A23 2.11495 -0.00108 -0.00223 -0.00560 -0.00779 2.10716 A24 2.05299 0.00099 0.00359 0.00777 0.01139 2.06438 D1 0.21035 -0.00021 0.00254 -0.00022 0.00233 0.21268 D2 -2.95858 -0.00002 -0.00061 0.00888 0.00828 -2.95030 D3 -2.95856 -0.00002 -0.00061 0.00886 0.00825 -2.95031 D4 0.15569 0.00017 -0.00376 0.01796 0.01420 0.16989 D5 0.02626 0.00010 -0.00009 0.00965 0.00954 0.03579 D6 3.09487 0.00021 -0.00430 0.00940 0.00521 3.10008 D7 -3.08723 -0.00011 0.00316 0.00021 0.00330 -3.08393 D8 -0.01862 0.00000 -0.00106 -0.00004 -0.00103 -0.01965 D9 0.02624 0.00010 -0.00009 0.00965 0.00954 0.03578 D10 3.09481 0.00021 -0.00430 0.00946 0.00526 3.10007 D11 -3.08722 -0.00011 0.00316 0.00018 0.00328 -3.08395 D12 -0.01866 0.00000 -0.00106 -0.00001 -0.00100 -0.01966 D13 -0.44840 -0.00023 -0.00421 -0.02738 -0.03157 -0.47997 D14 1.68213 -0.00042 -0.00331 -0.03519 -0.03853 1.64360 D15 -2.59792 0.00010 -0.00430 -0.02553 -0.02979 -2.62772 D16 2.76371 -0.00026 -0.00004 -0.02666 -0.02663 2.73708 D17 -1.38895 -0.00044 0.00086 -0.03446 -0.03358 -1.42253 D18 0.61418 0.00008 -0.00013 -0.02480 -0.02485 0.58933 D19 0.63014 0.00007 0.00638 0.03374 0.04012 0.67026 D20 2.78352 0.00015 0.00594 0.03657 0.04251 2.82603 D21 -1.48576 0.00019 0.00539 0.04136 0.04678 -1.43898 D22 -1.48577 0.00019 0.00538 0.04139 0.04679 -1.43898 D23 0.66762 0.00027 0.00494 0.04422 0.04918 0.71679 D24 2.68152 0.00031 0.00439 0.04900 0.05345 2.73497 D25 2.78341 0.00015 0.00594 0.03666 0.04260 2.82601 D26 -1.34638 0.00023 0.00551 0.03950 0.04498 -1.30141 D27 0.66752 0.00027 0.00496 0.04428 0.04925 0.71677 D28 -0.44842 -0.00024 -0.00420 -0.02738 -0.03156 -0.47998 D29 2.76365 -0.00026 -0.00003 -0.02661 -0.02657 2.73707 D30 -2.59804 0.00010 -0.00430 -0.02544 -0.02970 -2.62774 D31 0.61402 0.00008 -0.00012 -0.02467 -0.02471 0.58931 D32 1.68203 -0.00042 -0.00330 -0.03511 -0.03844 1.64359 D33 -1.38909 -0.00044 0.00087 -0.03435 -0.03346 -1.42254 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067089 0.001800 NO RMS Displacement 0.020454 0.001200 NO Predicted change in Energy=-1.319759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258592 -0.725863 -0.104122 2 6 0 -1.257261 0.728186 0.104090 3 6 0 -0.111121 1.425902 0.080645 4 6 0 1.207222 0.742248 -0.206484 5 6 0 1.205853 -0.744446 0.206538 6 6 0 -0.113729 -1.425680 -0.080644 7 1 0 -2.211864 -1.226661 -0.257933 8 1 0 -2.209618 1.230730 0.257875 9 1 0 -0.116271 2.507907 0.196791 10 1 0 1.416732 0.830295 -1.285234 11 1 0 2.026320 -1.268461 -0.296728 12 1 0 -0.120864 -2.507675 -0.196801 13 1 0 1.415163 -0.832871 1.285288 14 1 0 2.028620 1.264759 0.296827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468881 0.000000 3 C 2.445591 1.342011 0.000000 4 C 2.871596 2.484015 1.512566 0.000000 5 C 2.484018 2.871597 2.541787 1.543000 0.000000 6 C 1.342016 2.445593 2.856140 2.541782 1.512564 7 H 1.087743 2.205391 3.400565 3.945808 3.482679 8 H 2.205391 1.087743 2.114993 3.482678 3.945808 9 H 3.442777 2.116095 1.088234 2.243171 3.510828 10 H 3.312704 3.015109 2.134176 1.102428 2.179372 11 H 3.334989 3.863826 3.459863 2.173020 1.095916 12 H 2.116097 3.442778 3.943360 3.510826 2.243175 13 H 3.015108 3.312699 2.980396 2.179363 1.102420 14 H 3.863819 3.334977 2.156663 1.095917 2.173017 6 7 8 9 10 6 C 0.000000 7 H 2.114997 0.000000 8 H 3.400568 2.510942 0.000000 9 H 3.943359 4.306423 2.452961 0.000000 10 H 2.980398 4.295710 3.961307 2.713093 0.000000 11 H 2.156668 4.238568 4.949415 4.369807 2.398650 12 H 1.088235 2.452960 4.306424 5.031003 3.832875 13 H 2.134174 3.961303 4.295703 3.832873 3.061651 14 H 3.459856 4.949408 4.238554 2.481125 1.751023 11 12 13 14 11 H 0.000000 12 H 2.481136 0.000000 13 H 1.751006 2.713104 0.000000 14 H 2.601830 4.369806 2.398632 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263854 -0.728364 -0.094784 2 6 0 -1.263929 0.728233 0.094786 3 6 0 -0.118466 1.426701 0.062372 4 6 0 1.200534 0.740703 -0.216015 5 6 0 1.200613 -0.740579 0.216016 6 6 0 -0.118314 -1.426713 -0.062377 7 1 0 -2.216644 -1.232014 -0.242139 8 1 0 -2.216770 1.231783 0.242150 9 1 0 -0.124663 2.510100 0.164649 10 1 0 1.409940 0.815128 -1.295810 11 1 0 2.021578 -1.270203 -0.280520 12 1 0 -0.124403 -2.510114 -0.164664 13 1 0 1.410026 -0.814976 1.295804 14 1 0 2.021434 1.270414 0.280538 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415720 5.0269545 2.6530968 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2658354388 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_diene_b3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001355 -0.000001 0.000114 Ang= 0.16 deg. 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 canonical form, NReq=17066918. 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) = -233.418798962 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000598627 0.001280941 0.000247329 2 6 -0.000606212 -0.001281856 -0.000246642 3 6 0.000974618 0.000334410 -0.000304302 4 6 -0.000490927 -0.000200068 0.000566157 5 6 -0.000490628 0.000202717 -0.000569488 6 6 0.000968600 -0.000336326 0.000304097 7 1 0.000010763 0.000048263 -0.000119147 8 1 0.000010552 -0.000048305 0.000118643 9 1 -0.000000252 -0.000164846 0.000299235 10 1 -0.000337415 -0.000338328 -0.000643123 11 1 0.000447876 -0.000178265 -0.000158669 12 1 0.000000530 0.000165937 -0.000298765 13 1 -0.000337340 0.000338554 0.000647860 14 1 0.000448461 0.000177172 0.000156815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281856 RMS 0.000480797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033469 RMS 0.000247306 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.4024D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01476 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09306 0.09441 0.09776 0.12119 Eigenvalues --- 0.15937 0.15951 0.15998 0.16168 0.20718 Eigenvalues --- 0.21133 0.21999 0.28050 0.30997 0.31659 Eigenvalues --- 0.32384 0.32870 0.32890 0.34532 0.35140 Eigenvalues --- 0.35147 0.35177 0.35213 0.37846 0.53721 Eigenvalues --- 0.55694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54377084D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85643 -0.85643 Iteration 1 RMS(Cart)= 0.03194394 RMS(Int)= 0.00056120 Iteration 2 RMS(Cart)= 0.00063378 RMS(Int)= 0.00018017 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77578 -0.00103 -0.00365 -0.00067 -0.00416 2.77162 R2 2.53604 0.00066 0.00184 0.00105 0.00298 2.53902 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.53603 0.00066 0.00185 0.00105 0.00299 2.53902 R5 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R6 2.85833 -0.00039 0.00227 -0.00236 -0.00016 2.85817 R7 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R8 2.91585 -0.00049 -0.00480 -0.00039 -0.00536 2.91048 R9 2.08329 0.00054 -0.00244 0.00294 0.00050 2.08378 R10 2.07098 0.00049 -0.00128 0.00149 0.00021 2.07119 R11 2.85833 -0.00039 0.00234 -0.00239 -0.00011 2.85822 R12 2.07098 0.00049 -0.00129 0.00150 0.00021 2.07119 R13 2.08327 0.00054 -0.00247 0.00296 0.00049 2.08377 R14 2.05647 -0.00013 -0.00063 0.00003 -0.00060 2.05587 A1 2.10941 -0.00005 -0.00069 -0.00100 -0.00188 2.10753 A2 2.06757 -0.00001 0.00539 -0.00071 0.00476 2.07233 A3 2.10600 0.00005 -0.00458 0.00159 -0.00291 2.10310 A4 2.10942 -0.00005 -0.00068 -0.00101 -0.00188 2.10753 A5 2.06757 -0.00001 0.00537 -0.00070 0.00476 2.07232 A6 2.10600 0.00005 -0.00458 0.00159 -0.00290 2.10310 A7 2.10914 -0.00003 -0.00334 -0.00351 -0.00725 2.10188 A8 2.10717 -0.00003 -0.00671 0.00360 -0.00291 2.10426 A9 2.06438 0.00007 0.00980 0.00012 0.01012 2.07449 A10 1.96482 0.00004 -0.00597 -0.00400 -0.01071 1.95410 A11 1.89156 0.00004 -0.00061 -0.00022 -0.00069 1.89087 A12 1.92900 0.00000 0.00547 0.00084 0.00654 1.93554 A13 1.91670 -0.00017 -0.00129 -0.00165 -0.00286 1.91384 A14 1.91465 -0.00007 -0.00101 0.00308 0.00237 1.91702 A15 1.84302 0.00017 0.00407 0.00228 0.00625 1.84927 A16 1.96481 0.00004 -0.00599 -0.00399 -0.01073 1.95408 A17 1.91465 -0.00007 -0.00104 0.00309 0.00235 1.91700 A18 1.91669 -0.00017 -0.00123 -0.00166 -0.00280 1.91389 A19 1.92901 0.00000 0.00544 0.00084 0.00651 1.93552 A20 1.89157 0.00003 -0.00062 -0.00023 -0.00071 1.89086 A21 1.84301 0.00017 0.00410 0.00228 0.00628 1.84929 A22 2.10914 -0.00003 -0.00334 -0.00350 -0.00725 2.10189 A23 2.10716 -0.00003 -0.00667 0.00359 -0.00287 2.10429 A24 2.06438 0.00007 0.00976 0.00013 0.01007 2.07446 D1 0.21268 0.00007 0.00200 0.02008 0.02199 0.23467 D2 -2.95030 0.00008 0.00709 0.01346 0.02052 -2.92979 D3 -2.95031 0.00008 0.00707 0.01346 0.02050 -2.92981 D4 0.16989 0.00009 0.01216 0.00684 0.01903 0.18892 D5 0.03579 -0.00006 0.00817 -0.00725 0.00090 0.03670 D6 3.10008 0.00002 0.00446 -0.00394 0.00059 3.10067 D7 -3.08393 -0.00007 0.00283 -0.00046 0.00232 -3.08161 D8 -0.01965 0.00002 -0.00088 0.00285 0.00201 -0.01764 D9 0.03578 -0.00006 0.00817 -0.00722 0.00094 0.03672 D10 3.10007 0.00002 0.00450 -0.00393 0.00064 3.10071 D11 -3.08395 -0.00007 0.00281 -0.00042 0.00234 -3.08160 D12 -0.01966 0.00002 -0.00086 0.00286 0.00205 -0.01762 D13 -0.47997 -0.00007 -0.02704 -0.01545 -0.04239 -0.52236 D14 1.64360 -0.00023 -0.03299 -0.02027 -0.05328 1.59032 D15 -2.62772 0.00000 -0.02552 -0.01720 -0.04258 -2.67030 D16 2.73708 -0.00014 -0.02280 -0.01881 -0.04155 2.69553 D17 -1.42253 -0.00031 -0.02876 -0.02363 -0.05244 -1.47497 D18 0.58933 -0.00008 -0.02128 -0.02057 -0.04174 0.54759 D19 0.67026 0.00012 0.03436 0.02670 0.06102 0.73128 D20 2.82603 0.00010 0.03640 0.02725 0.06359 2.88962 D21 -1.43898 0.00017 0.04006 0.03082 0.07092 -1.36806 D22 -1.43898 0.00017 0.04008 0.03081 0.07092 -1.36806 D23 0.71679 0.00014 0.04212 0.03135 0.07348 0.79028 D24 2.73497 0.00021 0.04577 0.03493 0.08081 2.81578 D25 2.82601 0.00010 0.03648 0.02724 0.06366 2.88967 D26 -1.30141 0.00007 0.03852 0.02778 0.06622 -1.23518 D27 0.71677 0.00014 0.04218 0.03135 0.07355 0.79032 D28 -0.47998 -0.00007 -0.02703 -0.01542 -0.04234 -0.52232 D29 2.73707 -0.00014 -0.02276 -0.01881 -0.04150 2.69558 D30 -2.62774 0.00000 -0.02543 -0.01719 -0.04248 -2.67022 D31 0.58931 -0.00008 -0.02116 -0.02058 -0.04163 0.54768 D32 1.64359 -0.00023 -0.03292 -0.02025 -0.05320 1.59040 D33 -1.42254 -0.00031 -0.02865 -0.02365 -0.05235 -1.47489 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105618 0.001800 NO RMS Displacement 0.032067 0.001200 NO Predicted change in Energy=-9.234475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252824 -0.722762 -0.117171 2 6 0 -1.251497 0.725083 0.117118 3 6 0 -0.104131 1.423820 0.093464 4 6 0 1.205246 0.736023 -0.222864 5 6 0 1.203902 -0.738209 0.222935 6 6 0 -0.106747 -1.423608 -0.093446 7 1 0 -2.202864 -1.223784 -0.289545 8 1 0 -2.200625 1.227845 0.289449 9 1 0 -0.110765 2.503120 0.229970 10 1 0 1.373733 0.794296 -1.311048 11 1 0 2.043957 -1.267783 -0.240887 12 1 0 -0.115327 -2.502901 -0.229913 13 1 0 1.372253 -0.796840 1.311110 14 1 0 2.046278 1.264070 0.240936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466680 0.000000 3 C 2.443701 1.343592 0.000000 4 C 2.860303 2.480180 1.512480 0.000000 5 C 2.480203 2.860315 2.530233 1.540162 0.000000 6 C 1.343592 2.443699 2.853557 2.530234 1.512504 7 H 1.087801 2.206481 3.400174 3.931985 3.479148 8 H 2.206476 1.087802 2.114735 3.479125 3.931996 9 H 3.439640 2.115519 1.087919 2.249350 3.497801 10 H 3.259695 2.989361 2.133785 1.102691 2.174975 11 H 3.343817 3.867777 3.459884 2.172326 1.096026 12 H 2.115538 3.439650 3.940030 3.497798 2.249349 13 H 2.989398 3.259744 2.931501 2.175002 1.102681 14 H 3.867792 3.343823 2.161371 1.096028 2.172336 6 7 8 9 10 6 C 0.000000 7 H 2.114732 0.000000 8 H 3.400168 2.519072 0.000000 9 H 3.940027 4.305414 2.448955 0.000000 10 H 2.931463 4.231804 3.940253 2.738348 0.000000 11 H 2.161376 4.247327 4.952362 4.368551 2.417977 12 H 1.087920 2.448981 4.305424 5.027103 3.775932 13 H 2.133790 3.940284 4.231855 3.775969 3.067153 14 H 3.459905 4.952376 4.247335 2.487609 1.755465 11 12 13 14 11 H 0.000000 12 H 2.487598 0.000000 13 H 1.755468 2.738301 0.000000 14 H 2.577293 4.368558 2.418043 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260527 -0.726167 -0.102953 2 6 0 -1.260627 0.725989 0.102946 3 6 0 -0.113954 1.425262 0.065570 4 6 0 1.196096 0.732699 -0.237287 5 6 0 1.196220 -0.732523 0.237288 6 6 0 -0.113757 -1.425280 -0.065560 7 1 0 -2.210075 -1.231406 -0.265446 8 1 0 -2.210249 1.231089 0.265441 9 1 0 -0.121652 2.507021 0.180921 10 1 0 1.364501 0.769824 -1.326410 11 1 0 2.036788 -1.270245 -0.216112 12 1 0 -0.121272 -2.507046 -0.180870 13 1 0 1.364653 -0.769673 1.326395 14 1 0 2.036615 1.270556 0.216052 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529617 5.0397467 2.6714076 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5271275189 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_diene_b3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002190 -0.000001 -0.000010 Ang= 0.25 deg. 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 canonical form, NReq=17066918. 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) = -233.418898357 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000202155 -0.000500889 0.000099618 2 6 0.000201259 0.000498871 -0.000099534 3 6 -0.000408552 -0.000265083 -0.000302870 4 6 -0.000393409 0.000127536 0.000850790 5 6 -0.000409751 -0.000130594 -0.000859005 6 6 -0.000395233 0.000269006 0.000305843 7 1 -0.000147774 0.000380206 -0.000096322 8 1 -0.000147846 -0.000379608 0.000096512 9 1 0.000469219 -0.000028431 0.000109701 10 1 0.000128406 -0.000194886 -0.000519993 11 1 0.000152947 -0.000229792 -0.000064853 12 1 0.000466036 0.000028484 -0.000110772 13 1 0.000130998 0.000196496 0.000524972 14 1 0.000151545 0.000228685 0.000065912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859005 RMS 0.000334528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526950 RMS 0.000191462 Search for a local minimum. Step number 4 out of a maximum of 81 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 2 3 4 DE= -9.94D-05 DEPred=-9.23D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0858D-01 8.0209D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.02D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01277 0.01458 0.01630 0.01982 Eigenvalues --- 0.02108 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09111 0.09332 0.09746 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17844 0.20517 Eigenvalues --- 0.21002 0.21999 0.27902 0.30974 0.31593 Eigenvalues --- 0.32384 0.32889 0.32922 0.35089 0.35140 Eigenvalues --- 0.35177 0.35184 0.35453 0.37391 0.53662 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.69941871D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19918 -0.49576 0.29658 Iteration 1 RMS(Cart)= 0.00256427 RMS(Int)= 0.00004303 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00004261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77162 0.00007 0.00043 -0.00012 0.00027 2.77189 R2 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.85817 -0.00025 -0.00082 0.00046 -0.00034 2.85783 R7 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R8 2.91048 -0.00015 0.00059 -0.00131 -0.00068 2.90981 R9 2.08378 0.00052 0.00094 0.00042 0.00137 2.08515 R10 2.07119 0.00025 0.00048 -0.00001 0.00048 2.07167 R11 2.85822 -0.00026 -0.00083 0.00044 -0.00037 2.85785 R12 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R13 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A2 2.07233 -0.00038 -0.00092 -0.00132 -0.00225 2.07008 A3 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A4 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A5 2.07232 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A6 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A7 2.10188 0.00001 -0.00029 0.00034 0.00014 2.10203 A8 2.10426 0.00045 0.00174 0.00101 0.00271 2.10696 A9 2.07449 -0.00046 -0.00138 -0.00104 -0.00247 2.07202 A10 1.95410 0.00005 -0.00007 -0.00013 -0.00002 1.95408 A11 1.89087 0.00009 0.00007 0.00109 0.00114 1.89201 A12 1.93554 -0.00006 -0.00059 0.00045 -0.00020 1.93534 A13 1.91384 -0.00018 -0.00012 -0.00204 -0.00219 1.91166 A14 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A15 1.84927 0.00002 -0.00017 0.00016 0.00002 1.84929 A16 1.95408 0.00005 -0.00006 -0.00012 -0.00001 1.95407 A17 1.91700 0.00008 0.00083 0.00045 0.00121 1.91821 A18 1.91389 -0.00018 -0.00013 -0.00205 -0.00221 1.91168 A19 1.93552 -0.00006 -0.00059 0.00046 -0.00019 1.93534 A20 1.89086 0.00009 0.00007 0.00110 0.00115 1.89201 A21 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A22 2.10189 0.00002 -0.00029 0.00034 0.00014 2.10203 A23 2.10429 0.00045 0.00174 0.00100 0.00268 2.10697 A24 2.07446 -0.00046 -0.00137 -0.00103 -0.00245 2.07200 D1 0.23467 0.00002 0.00369 -0.00208 0.00164 0.23631 D2 -2.92979 0.00006 0.00163 0.00337 0.00501 -2.92478 D3 -2.92981 0.00006 0.00164 0.00337 0.00501 -2.92480 D4 0.18892 0.00010 -0.00042 0.00881 0.00837 0.19730 D5 0.03670 -0.00004 -0.00265 0.00149 -0.00115 0.03555 D6 3.10067 0.00001 -0.00143 0.00612 0.00469 3.10536 D7 -3.08161 -0.00007 -0.00052 -0.00401 -0.00452 -3.08613 D8 -0.01764 -0.00002 0.00071 0.00062 0.00132 -0.01632 D9 0.03672 -0.00003 -0.00264 0.00147 -0.00116 0.03556 D10 3.10071 0.00001 -0.00143 0.00612 0.00468 3.10539 D11 -3.08160 -0.00007 -0.00051 -0.00403 -0.00454 -3.08614 D12 -0.01762 -0.00002 0.00071 0.00062 0.00131 -0.01631 D13 -0.52236 0.00006 0.00092 -0.00069 0.00022 -0.52214 D14 1.59032 -0.00008 0.00081 -0.00258 -0.00176 1.58856 D15 -2.67030 -0.00004 0.00035 -0.00150 -0.00118 -2.67148 D16 2.69553 -0.00003 -0.00038 -0.00535 -0.00574 2.68980 D17 -1.47497 -0.00017 -0.00049 -0.00725 -0.00772 -1.48269 D18 0.54759 -0.00012 -0.00094 -0.00616 -0.00713 0.54046 D19 0.73128 -0.00003 0.00026 -0.00002 0.00026 0.73154 D20 2.88962 -0.00002 0.00006 0.00081 0.00089 2.89051 D21 -1.36806 -0.00005 0.00025 0.00006 0.00031 -1.36775 D22 -1.36806 -0.00005 0.00025 0.00007 0.00032 -1.36774 D23 0.79028 -0.00004 0.00005 0.00090 0.00095 0.79122 D24 2.81578 -0.00007 0.00024 0.00015 0.00037 2.81615 D25 2.88967 -0.00002 0.00005 0.00080 0.00087 2.89053 D26 -1.23518 -0.00001 -0.00015 0.00163 0.00149 -1.23369 D27 0.79032 -0.00004 0.00004 0.00088 0.00092 0.79124 D28 -0.52232 0.00006 0.00093 -0.00071 0.00020 -0.52212 D29 2.69558 -0.00003 -0.00038 -0.00535 -0.00575 2.68983 D30 -2.67022 -0.00004 0.00035 -0.00154 -0.00122 -2.67144 D31 0.54768 -0.00013 -0.00096 -0.00618 -0.00717 0.54051 D32 1.59040 -0.00008 0.00081 -0.00262 -0.00180 1.58860 D33 -1.47489 -0.00017 -0.00050 -0.00726 -0.00774 -1.48264 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007291 0.001800 NO RMS Displacement 0.002566 0.001200 NO Predicted change in Energy=-7.196300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253171 -0.722853 -0.117068 2 6 0 -1.251848 0.725170 0.117020 3 6 0 -0.104502 1.423684 0.092252 4 6 0 1.204663 0.735632 -0.223538 5 6 0 1.203310 -0.737820 0.223599 6 6 0 -0.107111 -1.423471 -0.092244 7 1 0 -2.203960 -1.221113 -0.293049 8 1 0 -2.201729 1.225170 0.292970 9 1 0 -0.107510 2.502487 0.232601 10 1 0 1.373202 0.790461 -1.312625 11 1 0 2.043645 -1.268904 -0.238589 12 1 0 -0.112082 -2.502271 -0.232564 13 1 0 1.371717 -0.792982 1.312687 14 1 0 2.045964 1.265181 0.238656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466823 0.000000 3 C 2.443538 1.343479 0.000000 4 C 2.859976 2.480027 1.512300 0.000000 5 C 2.480036 2.859982 2.529768 1.539804 0.000000 6 C 1.343479 2.443536 2.853128 2.529766 1.512308 7 H 1.087765 2.205151 3.398696 3.930954 3.479941 8 H 2.205150 1.087765 2.116141 3.479933 3.930958 9 H 3.440585 2.117009 1.087898 2.247584 3.495414 10 H 3.258422 2.989822 2.135009 1.103414 2.173589 11 H 3.343940 3.868211 3.460350 2.173081 1.096280 12 H 2.117014 3.440588 3.939376 3.495414 2.247583 13 H 2.989842 3.258449 2.929555 2.173604 1.103411 14 H 3.868218 3.343945 2.161264 1.096281 2.173087 6 7 8 9 10 6 C 0.000000 7 H 2.116140 0.000000 8 H 3.398693 2.515497 0.000000 9 H 3.939375 4.305417 2.453760 0.000000 10 H 2.929531 4.228718 3.942974 2.740669 0.000000 11 H 2.161264 4.248224 4.952389 4.367250 2.417443 12 H 1.087899 2.453768 4.305417 5.026331 3.770237 13 H 2.135013 3.942988 4.228744 3.770253 3.065869 14 H 3.460358 4.952396 4.248228 2.483629 1.756257 11 12 13 14 11 H 0.000000 12 H 2.483625 0.000000 13 H 1.756259 2.740644 0.000000 14 H 2.578634 4.367254 2.417475 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260599 -0.726213 -0.102893 2 6 0 -1.260662 0.726103 0.102889 3 6 0 -0.113989 1.425103 0.064447 4 6 0 1.195831 0.732276 -0.237904 5 6 0 1.195903 -0.732170 0.237905 6 6 0 -0.113865 -1.425112 -0.064444 7 1 0 -2.210912 -1.228726 -0.269079 8 1 0 -2.211019 1.228530 0.269083 9 1 0 -0.118030 2.506436 0.183714 10 1 0 1.364295 0.766000 -1.327861 11 1 0 2.036738 -1.271365 -0.213861 12 1 0 -0.117803 -2.506449 -0.183682 13 1 0 1.364385 -0.765902 1.327856 14 1 0 2.036632 1.271552 0.213833 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545921 5.0394607 2.6722082 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5391801216 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_diene_b3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 0.000001 0.000014 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418910092 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000161446 -0.000290477 -0.000132441 2 6 0.000161925 0.000289872 0.000132548 3 6 -0.000190547 -0.000104710 -0.000033439 4 6 -0.000102321 -0.000005628 0.000037393 5 6 -0.000107832 0.000004468 -0.000040498 6 6 -0.000185703 0.000105618 0.000035733 7 1 -0.000051490 0.000110921 -0.000010400 8 1 -0.000051657 -0.000110600 0.000010257 9 1 0.000149454 -0.000003144 -0.000011635 10 1 0.000015768 0.000015523 -0.000132764 11 1 0.000018560 -0.000078310 -0.000017301 12 1 0.000148364 0.000003135 0.000010782 13 1 0.000016177 -0.000014686 0.000134004 14 1 0.000017856 0.000078018 0.000017762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290477 RMS 0.000109221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151892 RMS 0.000064177 Search for a local minimum. Step number 5 out of a maximum of 81 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 2 3 4 5 DE= -1.17D-05 DEPred=-7.20D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3490D+00 7.2728D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01329 0.01633 0.01979 Eigenvalues --- 0.02213 0.02345 0.03810 0.04206 0.05462 Eigenvalues --- 0.06006 0.09203 0.09330 0.09683 0.12029 Eigenvalues --- 0.12785 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28083 0.30973 0.31625 Eigenvalues --- 0.32383 0.32415 0.32889 0.33340 0.35140 Eigenvalues --- 0.35141 0.35177 0.35215 0.37299 0.53660 Eigenvalues --- 0.56028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.25373286D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13341 0.02187 -0.33394 0.17867 Iteration 1 RMS(Cart)= 0.00226074 RMS(Int)= 0.00002038 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00002024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.85783 -0.00008 -0.00054 0.00030 -0.00023 2.85760 R7 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 R8 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R9 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R10 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R11 2.85785 -0.00009 -0.00055 0.00030 -0.00025 2.85760 R12 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R13 2.08515 0.00013 0.00078 -0.00023 0.00055 2.08569 R14 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A2 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A3 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A4 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A5 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A6 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A7 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A8 2.10696 0.00015 0.00131 0.00015 0.00144 2.10840 A9 2.07202 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A10 1.95408 -0.00001 -0.00042 -0.00037 -0.00070 1.95338 A11 1.89201 0.00001 0.00017 0.00029 0.00045 1.89246 A12 1.93534 -0.00005 -0.00015 -0.00022 -0.00040 1.93495 A13 1.91166 0.00002 -0.00047 0.00053 0.00005 1.91170 A14 1.91822 0.00004 0.00074 -0.00018 0.00053 1.91875 A15 1.84929 -0.00001 0.00012 -0.00001 0.00013 1.84942 A16 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A17 1.91821 0.00004 0.00074 -0.00018 0.00053 1.91874 A18 1.91168 0.00001 -0.00047 0.00052 0.00003 1.91171 A19 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93494 A20 1.89201 0.00001 0.00017 0.00029 0.00045 1.89246 A21 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A22 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A23 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A24 2.07200 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 D1 0.23631 0.00007 0.00322 0.00063 0.00386 0.24017 D2 -2.92478 0.00004 0.00237 0.00085 0.00323 -2.92155 D3 -2.92480 0.00004 0.00238 0.00086 0.00324 -2.92156 D4 0.19730 0.00001 0.00153 0.00107 0.00261 0.19990 D5 0.03555 -0.00003 -0.00172 -0.00005 -0.00176 0.03379 D6 3.10536 -0.00003 -0.00021 0.00001 -0.00020 3.10516 D7 -3.08613 0.00000 -0.00083 -0.00027 -0.00110 -3.08723 D8 -0.01632 0.00000 0.00067 -0.00021 0.00046 -0.01586 D9 0.03556 -0.00003 -0.00171 -0.00005 -0.00176 0.03380 D10 3.10539 -0.00003 -0.00022 0.00000 -0.00022 3.10517 D11 -3.08614 0.00000 -0.00083 -0.00027 -0.00109 -3.08723 D12 -0.01631 0.00000 0.00067 -0.00022 0.00045 -0.01586 D13 -0.52214 -0.00001 -0.00091 -0.00101 -0.00192 -0.52406 D14 1.58856 0.00001 -0.00162 -0.00039 -0.00201 1.58656 D15 -2.67148 -0.00002 -0.00145 -0.00035 -0.00181 -2.67329 D16 2.68980 -0.00002 -0.00246 -0.00107 -0.00353 2.68627 D17 -1.48269 0.00000 -0.00317 -0.00045 -0.00361 -1.48630 D18 0.54046 -0.00003 -0.00299 -0.00042 -0.00342 0.53704 D19 0.73154 0.00005 0.00234 0.00139 0.00374 0.73529 D20 2.89051 0.00001 0.00240 0.00073 0.00314 2.89365 D21 -1.36775 0.00003 0.00270 0.00091 0.00361 -1.36414 D22 -1.36774 0.00003 0.00269 0.00091 0.00360 -1.36414 D23 0.79122 -0.00001 0.00275 0.00025 0.00300 0.79422 D24 2.81615 0.00001 0.00305 0.00043 0.00347 2.81962 D25 2.89053 0.00001 0.00239 0.00072 0.00312 2.89365 D26 -1.23369 -0.00003 0.00245 0.00006 0.00252 -1.23117 D27 0.79124 -0.00001 0.00274 0.00024 0.00298 0.79422 D28 -0.52212 -0.00001 -0.00091 -0.00101 -0.00193 -0.52405 D29 2.68983 -0.00002 -0.00246 -0.00108 -0.00355 2.68628 D30 -2.67144 -0.00002 -0.00145 -0.00037 -0.00183 -2.67327 D31 0.54051 -0.00003 -0.00301 -0.00044 -0.00346 0.53706 D32 1.58860 0.00001 -0.00163 -0.00040 -0.00202 1.58657 D33 -1.48264 0.00000 -0.00318 -0.00047 -0.00365 -1.48628 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006549 0.001800 NO RMS Displacement 0.002262 0.001200 NO Predicted change in Energy=-1.722825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252820 -0.722777 -0.118352 2 6 0 -1.251498 0.725090 0.118312 3 6 0 -0.104308 1.423580 0.092500 4 6 0 1.204178 0.735212 -0.224827 5 6 0 1.202822 -0.737402 0.224882 6 6 0 -0.106914 -1.423369 -0.092490 7 1 0 -2.203971 -1.219622 -0.296333 8 1 0 -2.201744 1.223677 0.296257 9 1 0 -0.105499 2.502173 0.234342 10 1 0 1.370977 0.788111 -1.314568 11 1 0 2.043818 -1.269526 -0.235123 12 1 0 -0.110077 -2.501959 -0.234321 13 1 0 1.369492 -0.790614 1.314627 14 1 0 2.046135 1.265796 0.235199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467082 0.000000 3 C 2.443438 1.343354 0.000000 4 C 2.859005 2.479555 1.512178 0.000000 5 C 2.479556 2.859007 2.529023 1.539750 0.000000 6 C 1.343354 2.443437 2.852955 2.529022 1.512179 7 H 1.087759 2.204777 3.397984 3.929627 3.480005 8 H 2.204776 1.087759 2.116769 3.480004 3.929629 9 H 3.441081 2.117735 1.087880 2.246828 3.493799 10 H 3.255461 2.989062 2.135446 1.103701 2.173791 11 H 3.343709 3.868141 3.460434 2.173494 1.096373 12 H 2.117735 3.441081 3.939125 3.493800 2.246827 13 H 2.989072 3.255474 2.927172 2.173797 1.103701 14 H 3.868142 3.343712 2.160941 1.096373 2.173496 6 7 8 9 10 6 C 0.000000 7 H 2.116769 0.000000 8 H 3.397983 2.514135 0.000000 9 H 3.939124 4.305457 2.456141 0.000000 10 H 2.927163 4.224695 3.943198 2.741735 0.000000 11 H 2.160940 4.248523 4.952092 4.366425 2.419046 12 H 1.087880 2.456140 4.305455 5.026032 3.766300 13 H 2.135447 3.943206 4.224709 3.766305 3.066764 14 H 3.460435 4.952093 4.248526 2.481562 1.756644 11 12 13 14 11 H 0.000000 12 H 2.481563 0.000000 13 H 1.756644 2.741727 0.000000 14 H 2.578578 4.366427 2.419056 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260275 -0.726169 -0.103955 2 6 0 -1.260312 0.726107 0.103953 3 6 0 -0.113781 1.425027 0.064252 4 6 0 1.195347 0.731734 -0.239411 5 6 0 1.195386 -0.731674 0.239410 6 6 0 -0.113710 -1.425032 -0.064248 7 1 0 -2.210961 -1.227340 -0.272013 8 1 0 -2.211023 1.227230 0.272011 9 1 0 -0.115984 2.506218 0.184679 10 1 0 1.362077 0.763170 -1.329993 11 1 0 2.036874 -1.272023 -0.209984 12 1 0 -0.115859 -2.506225 -0.184664 13 1 0 1.362126 -0.763110 1.329990 14 1 0 2.036813 1.272127 0.209972 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548296 5.0408599 2.6736279 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574777808 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_diene_b3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000000 0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911806 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000029811 -0.000092169 -0.000009903 2 6 0.000030262 0.000092246 0.000009930 3 6 -0.000053893 0.000003331 0.000023845 4 6 0.000045036 -0.000043826 -0.000053672 5 6 0.000044733 0.000043548 0.000053556 6 6 -0.000053283 -0.000003448 -0.000023706 7 1 -0.000004070 0.000007405 -0.000001984 8 1 -0.000004099 -0.000007365 0.000002086 9 1 0.000000129 0.000007558 -0.000005882 10 1 -0.000010359 -0.000000937 0.000033964 11 1 -0.000006967 -0.000006518 0.000005992 12 1 0.000000052 -0.000007517 0.000005627 13 1 -0.000010363 0.000001277 -0.000034026 14 1 -0.000006987 0.000006414 -0.000005828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092246 RMS 0.000031851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070899 RMS 0.000014019 Search for a local minimum. Step number 6 out of a maximum of 81 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 2 3 4 5 6 DE= -1.71D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3490D+00 4.8342D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01334 0.01634 0.01975 Eigenvalues --- 0.02228 0.02346 0.03814 0.04226 0.05462 Eigenvalues --- 0.05997 0.09002 0.09324 0.09585 0.12024 Eigenvalues --- 0.12307 0.15958 0.15988 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28065 0.30971 0.31657 Eigenvalues --- 0.32384 0.32889 0.32983 0.33237 0.35140 Eigenvalues --- 0.35140 0.35177 0.35216 0.38153 0.53656 Eigenvalues --- 0.55712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.67428844D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25417 -0.28553 0.01600 0.05102 -0.03566 Iteration 1 RMS(Cart)= 0.00077559 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R7 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R8 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R9 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R10 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R11 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R12 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A8 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A11 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A12 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A13 1.91170 0.00000 0.00007 -0.00009 -0.00002 1.91169 A14 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A17 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A18 1.91171 0.00000 0.00007 -0.00010 -0.00002 1.91169 A19 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A22 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A23 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A24 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 D1 0.24017 0.00000 0.00067 -0.00005 0.00062 0.24079 D2 -2.92155 0.00000 0.00064 0.00001 0.00065 -2.92090 D3 -2.92156 0.00000 0.00065 0.00001 0.00065 -2.92091 D4 0.19990 0.00000 0.00061 0.00006 0.00068 0.20058 D5 0.03379 0.00000 -0.00009 0.00005 -0.00003 0.03376 D6 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D7 -3.08723 0.00000 -0.00006 0.00000 -0.00006 -3.08729 D8 -0.01586 0.00000 0.00001 -0.00015 -0.00014 -0.01601 D9 0.03380 0.00000 -0.00009 0.00005 -0.00004 0.03376 D10 3.10517 -0.00001 -0.00003 -0.00010 -0.00012 3.10505 D11 -3.08723 0.00000 -0.00005 -0.00001 -0.00006 -3.08729 D12 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D13 -0.52406 0.00000 -0.00097 -0.00007 -0.00104 -0.52510 D14 1.58656 0.00000 -0.00101 -0.00019 -0.00120 1.58535 D15 -2.67329 -0.00001 -0.00083 -0.00022 -0.00105 -2.67434 D16 2.68627 0.00000 -0.00103 0.00007 -0.00095 2.68531 D17 -1.48630 0.00000 -0.00107 -0.00005 -0.00112 -1.48742 D18 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D19 0.73529 0.00001 0.00144 0.00011 0.00154 0.73683 D20 2.89365 0.00000 0.00131 0.00017 0.00147 2.89512 D21 -1.36414 0.00001 0.00149 0.00019 0.00168 -1.36247 D22 -1.36414 0.00001 0.00149 0.00019 0.00168 -1.36246 D23 0.79422 0.00000 0.00136 0.00025 0.00161 0.79583 D24 2.81962 0.00000 0.00153 0.00027 0.00181 2.82143 D25 2.89365 0.00000 0.00131 0.00017 0.00147 2.89512 D26 -1.23117 0.00000 0.00118 0.00023 0.00140 -1.22977 D27 0.79422 0.00000 0.00136 0.00025 0.00161 0.79583 D28 -0.52405 0.00000 -0.00097 -0.00008 -0.00104 -0.52509 D29 2.68628 0.00000 -0.00103 0.00007 -0.00096 2.68532 D30 -2.67327 -0.00001 -0.00083 -0.00023 -0.00106 -2.67434 D31 0.53706 0.00000 -0.00090 -0.00009 -0.00098 0.53608 D32 1.58657 0.00000 -0.00101 -0.00020 -0.00121 1.58536 D33 -1.48628 0.00000 -0.00107 -0.00006 -0.00113 -1.48741 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002602 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-5.122619D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252669 -0.722779 -0.118707 2 6 0 -1.251346 0.725090 0.118671 3 6 0 -0.104174 1.423576 0.092822 4 6 0 1.204130 0.735040 -0.225245 5 6 0 1.202773 -0.737230 0.225299 6 6 0 -0.106779 -1.423366 -0.092815 7 1 0 -2.203821 -1.219427 -0.297237 8 1 0 -2.201593 1.223480 0.297167 9 1 0 -0.105222 2.502125 0.235052 10 1 0 1.369993 0.787238 -1.315110 11 1 0 2.044138 -1.269596 -0.233746 12 1 0 -0.109800 -2.501912 -0.235039 13 1 0 1.368504 -0.789734 1.315169 14 1 0 2.046454 1.265864 0.233827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929281 3.480006 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 3.441189 2.117781 1.087887 2.246968 3.493475 10 H 3.254210 2.988479 2.135502 1.103649 2.173666 11 H 3.343826 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441189 3.939160 3.493475 2.246967 13 H 2.988483 3.254216 2.926031 2.173668 1.103649 14 H 3.868228 3.343827 2.161008 1.096371 2.173535 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305508 2.456331 0.000000 10 H 2.926027 4.223140 3.942838 2.742280 0.000000 11 H 2.161007 4.248729 4.952123 4.366394 2.419583 12 H 1.087887 2.456331 4.305507 5.026072 3.764950 13 H 2.135502 3.942841 4.223145 3.764952 3.066792 14 H 3.460500 4.952124 4.248730 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742277 0.000000 14 H 2.578213 4.366394 2.419587 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260186 -0.726181 -0.104182 2 6 0 -1.260205 0.726148 0.104181 3 6 0 -0.113683 1.425042 0.064321 4 6 0 1.195254 0.731497 -0.239955 5 6 0 1.195274 -0.731466 0.239954 6 6 0 -0.113646 -1.425045 -0.064320 7 1 0 -2.210880 -1.227184 -0.272705 8 1 0 -2.210912 1.227127 0.272705 9 1 0 -0.115731 2.506220 0.184943 10 1 0 1.361050 0.762033 -1.330652 11 1 0 2.037125 -1.272127 -0.208378 12 1 0 -0.115667 -2.506223 -0.184937 13 1 0 1.361074 -0.762000 1.330651 14 1 0 2.037093 1.272180 0.208374 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411558 2.6739994 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609440643 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_diene_b3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 0.000006 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000007810 -0.000016769 -0.000001032 2 6 0.000007862 0.000016757 0.000001095 3 6 -0.000016759 -0.000000040 -0.000000748 4 6 0.000018435 -0.000010531 -0.000007282 5 6 0.000018508 0.000010468 0.000007170 6 6 -0.000016791 -0.000000049 0.000000897 7 1 -0.000001285 0.000002009 0.000001835 8 1 -0.000001283 -0.000001993 -0.000001857 9 1 -0.000001299 -0.000000227 -0.000003208 10 1 -0.000001328 0.000002082 0.000004223 11 1 -0.000005583 0.000000673 0.000001047 12 1 -0.000001305 0.000000249 0.000003090 13 1 -0.000001392 -0.000001974 -0.000004246 14 1 -0.000005590 -0.000000655 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018508 RMS 0.000007580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012500 RMS 0.000003248 Search for a local minimum. Step number 7 out of a maximum of 81 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 2 3 4 5 6 7 DE= -6.56D-08 DEPred=-5.12D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.22D-03 DXMaxT set to 8.02D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01331 0.01634 0.01963 Eigenvalues --- 0.02258 0.02346 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08888 0.09322 0.09414 0.12022 Eigenvalues --- 0.12112 0.15942 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28054 0.30970 0.31380 Eigenvalues --- 0.32333 0.32384 0.32889 0.33385 0.35038 Eigenvalues --- 0.35140 0.35162 0.35177 0.35459 0.53654 Eigenvalues --- 0.54564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07365 -0.08614 0.00886 -0.00363 0.00725 Iteration 1 RMS(Cart)= 0.00021313 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R7 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R8 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R9 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R10 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R11 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R12 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R13 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A8 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A13 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A14 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A17 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A18 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A19 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A24 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 D1 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D2 -2.92090 0.00000 -0.00016 0.00001 -0.00015 -2.92105 D3 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D4 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D5 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03375 D6 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D7 -3.08729 0.00000 0.00001 -0.00002 -0.00001 -3.08730 D8 -0.01601 0.00000 -0.00004 0.00003 0.00000 -0.01601 D9 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D10 3.10505 0.00000 -0.00003 0.00002 0.00000 3.10504 D11 -3.08729 0.00000 0.00001 -0.00001 0.00000 -3.08730 D12 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D13 -0.52510 0.00000 0.00025 0.00002 0.00027 -0.52483 D14 1.58535 0.00000 0.00033 0.00002 0.00035 1.58570 D15 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D16 2.68531 0.00000 0.00030 -0.00003 0.00027 2.68558 D17 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D18 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D19 0.73683 0.00000 -0.00038 -0.00002 -0.00040 0.73643 D20 2.89512 0.00000 -0.00040 -0.00004 -0.00043 2.89469 D21 -1.36247 0.00000 -0.00044 0.00001 -0.00043 -1.36290 D22 -1.36246 0.00000 -0.00044 0.00000 -0.00043 -1.36290 D23 0.79583 0.00000 -0.00046 -0.00001 -0.00047 0.79536 D24 2.82143 0.00000 -0.00050 0.00003 -0.00047 2.82096 D25 2.89512 0.00000 -0.00040 -0.00004 -0.00043 2.89469 D26 -1.22977 0.00000 -0.00041 -0.00005 -0.00047 -1.23023 D27 0.79583 0.00000 -0.00046 -0.00001 -0.00047 0.79536 D28 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52482 D29 2.68532 0.00000 0.00030 -0.00003 0.00027 2.68559 D30 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D31 0.53608 0.00000 0.00030 -0.00002 0.00028 0.53635 D32 1.58536 0.00000 0.00033 0.00002 0.00035 1.58571 D33 -1.48741 0.00000 0.00037 -0.00003 0.00034 -1.48707 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.796994D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5316 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9452 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5318 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4324 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3555 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9058 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.9171 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9061 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0858 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8341 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2285 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8571 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.223 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7145 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2171 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8782 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0634 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5977 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.656 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8784 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4605 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.5978 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0856 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8574 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2281 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7149 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8344 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252669 -0.722779 -0.118707 2 6 0 -1.251346 0.725090 0.118671 3 6 0 -0.104174 1.423576 0.092822 4 6 0 1.204130 0.735040 -0.225245 5 6 0 1.202773 -0.737230 0.225299 6 6 0 -0.106779 -1.423366 -0.092815 7 1 0 -2.203821 -1.219427 -0.297237 8 1 0 -2.201593 1.223480 0.297167 9 1 0 -0.105222 2.502125 0.235052 10 1 0 1.369993 0.787238 -1.315110 11 1 0 2.044138 -1.269596 -0.233746 12 1 0 -0.109800 -2.501912 -0.235039 13 1 0 1.368504 -0.789734 1.315169 14 1 0 2.046454 1.265864 0.233827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929281 3.480006 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 3.441189 2.117781 1.087887 2.246968 3.493475 10 H 3.254210 2.988479 2.135502 1.103649 2.173666 11 H 3.343826 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441189 3.939160 3.493475 2.246967 13 H 2.988483 3.254216 2.926031 2.173668 1.103649 14 H 3.868228 3.343827 2.161008 1.096371 2.173535 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305508 2.456331 0.000000 10 H 2.926027 4.223140 3.942838 2.742280 0.000000 11 H 2.161007 4.248729 4.952123 4.366394 2.419583 12 H 1.087887 2.456331 4.305507 5.026072 3.764950 13 H 2.135502 3.942841 4.223145 3.764952 3.066792 14 H 3.460500 4.952124 4.248730 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742277 0.000000 14 H 2.578213 4.366394 2.419587 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260186 -0.726181 -0.104182 2 6 0 -1.260205 0.726148 0.104181 3 6 0 -0.113683 1.425042 0.064321 4 6 0 1.195254 0.731497 -0.239955 5 6 0 1.195274 -0.731466 0.239954 6 6 0 -0.113646 -1.425045 -0.064320 7 1 0 -2.210880 -1.227184 -0.272705 8 1 0 -2.210912 1.227127 0.272705 9 1 0 -0.115731 2.506220 0.184943 10 1 0 1.361050 0.762033 -1.330652 11 1 0 2.037125 -1.272127 -0.208378 12 1 0 -0.115667 -2.506223 -0.184937 13 1 0 1.361074 -0.762000 1.330651 14 1 0 2.037093 1.272180 0.208374 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411558 2.6739994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934232 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028051 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600691 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002542 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002542 -0.000140 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122730 9 H 0.126011 10 H 0.149503 11 H 0.139525 12 H 0.126011 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009696 6 C 0.002886 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= -0.0001 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609440643D+02 E-N=-9.769113309901D+02 KE= 2.310703019430D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d)|C6H8|EJR15|12-Dec- 2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=g rid=ultrafine||exercise2_diene_b3lyp_opt||0,1|C,-1.252668539,-0.722778 725,-0.1187073589|C,-1.2513462118,0.7250903714,0.1186705323|C,-0.10417 37439,1.4235760132,0.0928223425|C,1.2041300887,0.7350404269,-0.2252446 96|C,1.202773181,-0.737230114,0.2252986766|C,-0.1067793438,-1.42336599 75,-0.0928148404|H,-2.2038206061,-1.2194265987,-0.2972372379|H,-2.2015 930267,1.2234801162,0.2971668776|H,-0.1052220118,2.5021251692,0.235051 7801|H,1.3699934464,0.7872378961,-1.3151096977|H,2.0441375623,-1.26959 55386,-0.2337459739|H,-0.1097999474,-2.5019121327,-0.2350392381|H,1.36 85044821,-0.7897343934,1.315169084|H,2.0464536699,1.2658635068,0.23382 67499||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.610e- 009|RMSF=7.580e-006|Dipole=0.1485154,-0.0001367,0.0000036|Quadrupole=1 .1522411,0.8934662,-2.0457072,-0.0002436,0.0003849,0.3573776|PG=C01 [X (C6H8)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 5 minutes 45.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:05:15 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_diene_b3lyp_opt.chk" ------------------------- exercise2_diene_b3lyp_opt ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.252668539,-0.722778725,-0.1187073589 C,0,-1.2513462118,0.7250903714,0.1186705323 C,0,-0.1041737439,1.4235760132,0.0928223425 C,0,1.2041300887,0.7350404269,-0.225244696 C,0,1.202773181,-0.737230114,0.2252986766 C,0,-0.1067793438,-1.4233659975,-0.0928148404 H,0,-2.2038206061,-1.2194265987,-0.2972372379 H,0,-2.2015930267,1.2234801162,0.2971668776 H,0,-0.1052220118,2.5021251692,0.2350517801 H,0,1.3699934464,0.7872378961,-1.3151096977 H,0,2.0441375623,-1.2695955386,-0.2337459739 H,0,-0.1097999474,-2.5019121327,-0.2350392381 H,0,1.3685044821,-0.7897343934,1.315169084 H,0,2.0464536699,1.2658635068,0.2338267499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0879 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5397 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5123 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0964 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.5487 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8079 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4323 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.8645 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.5316 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.9452 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.9697 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9048 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9451 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.5318 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8645 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.4324 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.9696 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.8079 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.6676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7962 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3555 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3557 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4925 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9341 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.9058 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.8888 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.9171 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9342 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.9061 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.8888 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.917 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.0858 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8341 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -153.2285 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.8571 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.223 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 30.7145 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.2171 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8782 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -78.0635 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.0634 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.5977 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 161.656 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 165.8784 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -70.4605 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 45.5978 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0856 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 153.8574 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.2281 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.7149 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 90.8344 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -85.2225 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 -1.252669 -0.722779 -0.118707 2 6 0 -1.251346 0.725090 0.118671 3 6 0 -0.104174 1.423576 0.092822 4 6 0 1.204130 0.735040 -0.225245 5 6 0 1.202773 -0.737230 0.225299 6 6 0 -0.106779 -1.423366 -0.092815 7 1 0 -2.203821 -1.219427 -0.297237 8 1 0 -2.201593 1.223480 0.297167 9 1 0 -0.105222 2.502125 0.235052 10 1 0 1.369993 0.787238 -1.315110 11 1 0 2.044138 -1.269596 -0.233746 12 1 0 -0.109800 -2.501912 -0.235039 13 1 0 1.368504 -0.789734 1.315169 14 1 0 2.046454 1.265864 0.233827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 2.858749 2.479464 1.512252 0.000000 5 C 2.479464 2.858750 2.528783 1.539666 0.000000 6 C 1.343337 2.443486 2.852989 2.528782 1.512252 7 H 1.087760 2.204843 3.397959 3.929281 3.480006 8 H 2.204843 1.087760 2.116828 3.480005 3.929282 9 H 3.441189 2.117781 1.087887 2.246968 3.493475 10 H 3.254210 2.988479 2.135502 1.103649 2.173666 11 H 3.343826 3.868227 3.460500 2.173534 1.096371 12 H 2.117781 3.441189 3.939160 3.493475 2.246967 13 H 2.988483 3.254216 2.926031 2.173668 1.103649 14 H 3.868228 3.343827 2.161008 1.096371 2.173535 6 7 8 9 10 6 C 0.000000 7 H 2.116828 0.000000 8 H 3.397959 2.514183 0.000000 9 H 3.939160 4.305508 2.456331 0.000000 10 H 2.926027 4.223140 3.942838 2.742280 0.000000 11 H 2.161007 4.248729 4.952123 4.366394 2.419583 12 H 1.087887 2.456331 4.305507 5.026072 3.764950 13 H 2.135502 3.942841 4.223145 3.764952 3.066792 14 H 3.460500 4.952124 4.248730 2.481542 1.756669 11 12 13 14 11 H 0.000000 12 H 2.481542 0.000000 13 H 1.756669 2.742277 0.000000 14 H 2.578213 4.366394 2.419587 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260186 -0.726181 -0.104182 2 6 0 -1.260205 0.726148 0.104181 3 6 0 -0.113683 1.425042 0.064321 4 6 0 1.195254 0.731497 -0.239955 5 6 0 1.195274 -0.731466 0.239954 6 6 0 -0.113646 -1.425045 -0.064320 7 1 0 -2.210880 -1.227184 -0.272705 8 1 0 -2.210912 1.227127 0.272705 9 1 0 -0.115731 2.506220 0.184943 10 1 0 1.361050 0.762033 -1.330652 11 1 0 2.037125 -1.272127 -0.208378 12 1 0 -0.115667 -2.506223 -0.184937 13 1 0 1.361074 -0.762000 1.330651 14 1 0 2.037093 1.272180 0.208374 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411558 2.6739994 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609440643 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\exercise2_diene_b3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.16D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 -0.027372 -0.035436 0.665112 2 C 0.435981 4.826546 0.665112 -0.035436 -0.027372 -0.032211 3 C -0.032211 0.665112 4.934231 0.371965 -0.028050 -0.039849 4 C -0.027372 -0.035436 0.371965 5.031065 0.372943 -0.028051 5 C -0.035436 -0.027372 -0.028050 0.372943 5.031065 0.371965 6 C 0.665112 -0.032211 -0.039849 -0.028051 0.371965 4.934232 7 H 0.361585 -0.047882 0.005827 -0.000093 0.006482 -0.050021 8 H -0.047882 0.361585 -0.050021 0.006482 -0.000093 0.005827 9 H 0.005068 -0.035830 0.361438 -0.051529 0.003777 0.000278 10 H 0.003809 -0.007369 -0.041263 0.359874 -0.036899 0.001472 11 H 0.003142 0.000777 0.003799 -0.032908 0.364904 -0.029602 12 H -0.035830 0.005068 0.000278 0.003777 -0.051529 0.361438 13 H -0.007369 0.003809 0.001472 -0.036899 0.359874 -0.041263 14 H 0.000777 0.003142 -0.029602 0.364904 -0.032908 0.003799 7 8 9 10 11 12 1 C 0.361585 -0.047882 0.005068 0.003809 0.003142 -0.035830 2 C -0.047882 0.361585 -0.035830 -0.007369 0.000777 0.005068 3 C 0.005827 -0.050021 0.361438 -0.041263 0.003799 0.000278 4 C -0.000093 0.006482 -0.051529 0.359874 -0.032908 0.003777 5 C 0.006482 -0.000093 0.003777 -0.036899 0.364904 -0.051529 6 C -0.050021 0.005827 0.000278 0.001472 -0.029602 0.361438 7 H 0.614979 -0.005102 -0.000167 0.000007 -0.000148 -0.008026 8 H -0.005102 0.614979 -0.008026 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008026 0.600692 0.002543 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002543 0.606490 -0.006978 0.000035 11 H -0.000148 0.000009 -0.000140 -0.006978 0.599606 -0.004162 12 H -0.008026 -0.000167 0.000013 0.000035 -0.004162 0.600692 13 H -0.000178 0.000007 0.000035 0.006698 -0.037742 0.002542 14 H 0.000009 -0.000148 -0.004162 -0.037742 -0.000081 -0.000140 13 14 1 C -0.007369 0.000777 2 C 0.003809 0.003142 3 C 0.001472 -0.029602 4 C -0.036899 0.364904 5 C 0.359874 -0.032908 6 C -0.041263 0.003799 7 H -0.000178 0.000009 8 H 0.000007 -0.000148 9 H 0.000035 -0.004162 10 H 0.006698 -0.037742 11 H -0.037742 -0.000081 12 H 0.002542 -0.000140 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.298724 5 C -0.298724 6 C -0.123125 7 H 0.122729 8 H 0.122729 9 H 0.126011 10 H 0.149503 11 H 0.139525 12 H 0.126011 13 H 0.149503 14 H 0.139524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C -0.009697 5 C -0.009696 6 C 0.002886 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C 0.103924 5 C 0.103924 6 C -0.029413 7 H 0.001357 8 H 0.001357 9 H -0.002467 10 H -0.043327 11 H -0.031001 12 H -0.002467 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C 0.029596 5 C 0.029596 6 C -0.031880 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= -0.0001 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609440643D+02 E-N=-9.769113295820D+02 KE= 2.310703015563D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5876 -7.8223 -4.9402 -0.0009 -0.0008 -0.0004 Low frequencies --- 189.1885 300.9961 480.9315 Diagonal vibrational polarizability: 0.9949455 1.1421448 3.9889892 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1885 300.9957 480.9315 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 -0.02 -0.03 0.13 -0.11 -0.11 -0.04 2 6 0.02 -0.01 0.09 0.02 -0.03 0.13 0.11 -0.11 -0.04 3 6 0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 4 6 -0.04 -0.05 -0.14 0.05 0.01 0.04 0.13 0.13 -0.07 5 6 -0.04 0.05 0.14 -0.05 0.01 0.04 -0.13 0.13 -0.07 6 6 0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 7 1 0.04 0.04 -0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 8 1 0.04 -0.04 0.24 0.04 0.01 0.13 0.17 -0.06 0.15 9 1 0.06 -0.03 0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 10 1 -0.29 -0.28 -0.18 0.34 0.08 0.09 0.31 0.33 -0.03 11 1 0.07 0.00 0.41 0.07 0.00 0.29 -0.09 0.00 0.19 12 1 0.06 0.03 -0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 13 1 -0.29 0.28 0.18 -0.34 0.08 0.09 -0.31 0.33 -0.03 14 1 0.07 0.00 -0.41 -0.07 0.00 0.29 0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3754 572.5835 674.7484 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 0.21 0.03 0.03 0.05 -0.04 0.02 3 6 0.03 0.00 0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 4 6 -0.01 -0.02 0.01 -0.19 0.06 0.03 0.02 0.04 0.01 5 6 -0.01 0.02 -0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 6 6 0.03 0.00 -0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 7 1 -0.04 -0.08 0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 8 1 -0.04 0.08 -0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 9 1 0.01 0.02 -0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 10 1 -0.31 -0.07 -0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 11 1 0.13 0.05 0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 12 1 0.01 -0.02 0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 13 1 -0.31 0.07 0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 14 1 0.13 -0.05 -0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 7 8 9 A A A Frequencies -- 765.2534 781.6813 858.7739 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 2 6 0.09 -0.06 -0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 3 6 0.02 0.05 -0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 4 6 0.01 0.03 0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 5 6 -0.01 0.03 0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 6 6 -0.02 0.05 -0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 7 1 -0.13 -0.06 0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 8 1 0.13 -0.06 0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 9 1 -0.07 0.02 0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 10 1 -0.22 -0.42 0.03 0.10 0.00 -0.01 -0.05 0.04 -0.10 11 1 -0.13 0.16 -0.31 -0.03 -0.01 -0.04 0.25 -0.29 0.30 12 1 0.07 0.02 0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 13 1 0.22 -0.42 0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 14 1 0.13 0.16 -0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 10 11 12 A A A Frequencies -- 938.2284 971.2258 972.5731 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 0.12 0.20 0.06 -0.02 -0.01 -0.08 2 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 0.02 -0.01 -0.08 3 6 -0.08 0.14 0.03 -0.05 -0.09 0.00 0.01 0.03 0.07 4 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 -0.03 -0.02 0.00 5 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 0.03 -0.02 0.00 6 6 0.08 0.14 0.03 -0.05 0.09 0.00 -0.01 0.03 0.07 7 1 0.18 -0.24 -0.08 0.04 0.38 0.05 -0.07 -0.12 0.51 8 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.05 0.07 -0.12 0.51 9 1 -0.23 0.15 0.05 -0.42 -0.11 0.11 -0.06 0.09 -0.43 10 1 0.13 -0.16 -0.03 -0.05 0.12 -0.04 -0.02 0.08 0.01 11 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 0.01 -0.08 0.05 12 1 0.23 0.15 0.05 -0.42 0.11 -0.11 0.06 0.09 -0.43 13 1 -0.13 -0.16 -0.03 -0.05 -0.12 0.04 0.02 0.08 0.01 14 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 -0.01 -0.08 0.05 13 14 15 A A A Frequencies -- 989.2771 1012.6116 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.08 0.17 0.09 -0.02 -0.01 -0.02 0.00 2 6 0.01 -0.02 0.08 -0.17 0.09 -0.02 -0.01 0.02 0.00 3 6 -0.01 0.01 -0.05 0.01 -0.17 0.01 0.01 0.01 0.10 4 6 0.00 -0.02 -0.01 0.17 0.09 0.03 -0.02 0.01 -0.18 5 6 0.00 0.02 0.01 -0.17 0.09 0.03 -0.02 -0.01 0.18 6 6 -0.01 -0.01 0.05 -0.01 -0.17 0.01 0.01 -0.01 -0.10 7 1 -0.07 -0.05 0.56 0.14 0.04 0.30 -0.04 -0.01 0.14 8 1 -0.07 0.05 -0.56 -0.14 0.04 0.30 -0.04 0.01 -0.14 9 1 0.04 -0.04 0.39 0.00 -0.14 -0.21 0.02 0.04 -0.14 10 1 0.06 -0.04 0.00 -0.09 -0.21 -0.02 0.48 0.12 -0.09 11 1 -0.01 0.03 -0.02 -0.26 0.19 -0.26 -0.28 -0.02 -0.29 12 1 0.04 0.04 -0.39 0.00 -0.14 -0.21 0.02 -0.04 0.14 13 1 0.06 0.04 0.00 0.09 -0.21 -0.02 0.48 -0.12 0.09 14 1 -0.01 -0.03 0.02 0.26 0.19 -0.26 -0.28 0.02 0.29 16 17 18 A A A Frequencies -- 1078.0504 1182.5799 1201.1934 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 0.01 0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 5 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 6 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 0.16 -0.34 0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 8 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 9 1 0.16 -0.05 0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 10 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 11 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 12 1 0.16 0.05 -0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 13 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 14 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4661 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 2 6 0.02 0.03 -0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 3 6 -0.04 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 5 6 0.00 -0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 6 6 0.04 -0.03 -0.01 0.03 0.02 0.03 0.05 -0.01 0.01 7 1 -0.21 0.37 0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 8 1 0.21 0.37 0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 9 1 -0.53 -0.04 0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 10 1 -0.05 0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 11 1 -0.05 -0.12 0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 12 1 0.53 -0.04 0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 13 1 0.05 0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 14 1 0.05 -0.12 0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 22 23 24 A A A Frequencies -- 1379.4020 1418.5326 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.06 0.01 -0.01 -0.14 -0.02 2 6 -0.02 -0.01 0.00 0.01 0.06 0.01 -0.01 0.14 0.02 3 6 0.03 -0.03 0.01 0.09 -0.04 -0.02 0.10 -0.04 -0.02 4 6 -0.05 0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 5 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 6 6 0.03 0.03 -0.01 -0.09 -0.04 -0.02 0.10 0.04 0.02 7 1 -0.06 0.08 0.02 0.22 -0.38 -0.03 -0.28 0.35 0.03 8 1 -0.06 -0.08 -0.02 -0.22 -0.38 -0.03 -0.28 -0.35 -0.03 9 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 -0.49 -0.05 0.06 10 1 0.26 -0.59 0.05 0.12 -0.13 0.03 -0.10 -0.01 0.00 11 1 0.12 0.10 0.00 -0.16 -0.36 0.03 -0.08 -0.04 -0.06 12 1 0.13 0.02 0.02 0.30 -0.06 0.03 -0.49 0.05 -0.06 13 1 0.26 0.59 -0.05 -0.12 -0.13 0.03 -0.10 0.01 0.00 14 1 0.12 -0.10 0.00 0.16 -0.36 0.03 -0.08 0.04 0.06 25 26 27 A A A Frequencies -- 1499.0529 1510.5902 1659.4701 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 2 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 4 6 0.04 0.03 -0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 5 6 -0.04 0.03 -0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 7 1 0.01 -0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 8 1 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 9 1 0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 10 1 -0.42 -0.24 -0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 11 1 0.16 -0.10 0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 12 1 -0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 13 1 0.42 -0.24 -0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 14 1 -0.16 -0.10 0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 28 29 30 A A A Frequencies -- 1724.2950 2979.8666 2991.0238 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 5 6 -0.04 0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 6 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.07 0.01 0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 11 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 12 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 14 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6356 3075.9599 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9964 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 5 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 9 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 10 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 11 1 0.53 -0.33 -0.29 -0.53 0.35 0.29 0.02 -0.01 -0.01 12 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 13 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 14 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 3173.2065 3187.6909 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3290 58.2536 23.5382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 2 6 -0.03 0.02 0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 0.00 7 1 0.35 0.19 0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 8 1 0.35 -0.19 -0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 9 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.03 0.02 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03715 358.00147 674.92208 X 1.00000 0.00007 0.00000 Y -0.00007 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328043D-43 -43.484069 -100.125769 Total V=0 0.994787D+13 12.997730 29.928380 Vib (Bot) 0.110805D-55 -55.955441 -128.842164 Vib (Bot) 1 0.105820D+01 0.024568 0.056569 Vib (Bot) 2 0.631471D+00 -0.199647 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526358 1.211984 Vib (V=0) 1 0.167038D+01 0.222815 0.513051 Vib (V=0) 2 0.130545D+01 0.115761 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007841 -0.000016762 -0.000001026 2 6 0.000007894 0.000016751 0.000001089 3 6 -0.000016787 -0.000000059 -0.000000748 4 6 0.000018420 -0.000010521 -0.000007281 5 6 0.000018493 0.000010459 0.000007169 6 6 -0.000016819 -0.000000030 0.000000896 7 1 -0.000001286 0.000002008 0.000001834 8 1 -0.000001285 -0.000001992 -0.000001856 9 1 -0.000001296 -0.000000227 -0.000003208 10 1 -0.000001323 0.000002080 0.000004221 11 1 -0.000005578 0.000000672 0.000001045 12 1 -0.000001302 0.000000249 0.000003090 13 1 -0.000001387 -0.000001973 -0.000004244 14 1 -0.000005584 -0.000000654 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018493 RMS 0.000007581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012493 RMS 0.000003248 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018737 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R7 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R8 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R9 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R10 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R11 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R12 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R13 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A8 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A12 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A13 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A14 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A17 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A18 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A19 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A20 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A21 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A24 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 D1 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D2 -2.92090 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D3 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D4 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D5 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D6 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D7 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D8 -0.01601 0.00000 0.00000 0.00000 0.00000 -0.01601 D9 0.03376 0.00000 0.00000 0.00000 0.00000 0.03376 D10 3.10505 0.00000 0.00000 0.00000 0.00000 3.10504 D11 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D12 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D13 -0.52510 0.00000 0.00000 0.00023 0.00023 -0.52487 D14 1.58535 0.00000 0.00000 0.00031 0.00031 1.58566 D15 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D16 2.68531 0.00000 0.00000 0.00024 0.00024 2.68555 D17 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D18 0.53607 0.00000 0.00000 0.00025 0.00025 0.53632 D19 0.73683 0.00000 0.00000 -0.00034 -0.00034 0.73648 D20 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D21 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D22 -1.36246 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D23 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D24 2.82143 0.00000 0.00000 -0.00040 -0.00040 2.82103 D25 2.89512 0.00000 0.00000 -0.00039 -0.00039 2.89474 D26 -1.22977 0.00000 0.00000 -0.00043 -0.00043 -1.23019 D27 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D28 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D29 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D30 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D31 0.53608 0.00000 0.00000 0.00024 0.00024 0.53632 D32 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D33 -1.48741 0.00000 0.00000 0.00030 0.00030 -1.48711 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.700809D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5397 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5123 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0964 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5487 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.8079 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.6676 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9048 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4323 -DE/DX = 0.0 ! ! A12 A(3,4,14) 110.8645 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.5316 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.9452 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.9697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9048 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9451 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.5318 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8645 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4324 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.9696 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.8079 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.6676 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3555 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4925 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9341 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.9058 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.8888 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.9171 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9342 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.9061 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.8888 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.917 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.0858 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8341 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -153.2285 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.8571 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.223 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 30.7145 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.2171 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8782 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -78.0635 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.0634 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.5977 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 161.656 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 165.8784 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -70.4605 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) 45.5978 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0856 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.8574 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.2281 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.7149 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 90.8344 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -85.2225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C6H8|EJR15|12-Dec- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||exercise2_diene_b3lyp_opt||0,1|C,-1.252668539,-0.722778725,-0. 1187073589|C,-1.2513462118,0.7250903714,0.1186705323|C,-0.1041737439,1 .4235760132,0.0928223425|C,1.2041300887,0.7350404269,-0.225244696|C,1. 202773181,-0.737230114,0.2252986766|C,-0.1067793438,-1.4233659975,-0.0 928148404|H,-2.2038206061,-1.2194265987,-0.2972372379|H,-2.2015930267, 1.2234801162,0.2971668776|H,-0.1052220118,2.5021251692,0.2350517801|H, 1.3699934464,0.7872378961,-1.3151096977|H,2.0441375623,-1.2695955386,- 0.2337459739|H,-0.1097999474,-2.5019121327,-0.2350392381|H,1.368504482 1,-0.7897343934,1.315169084|H,2.0464536699,1.2658635068,0.2338267499|| 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:07:35 2017.