Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Transition structures stuff\Exercise 2\LOG FILES FOR MO DIGRAM\EXERCISE2_DIENE_REOPTIMISATIONFORMOS_b3lyp.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_REOPTIMISATIONFORMOS_b3lyp ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12098 1.41898 -0.04886 C 1.20202 0.74784 0.18485 C 1.20213 -0.74772 -0.18485 C -0.12085 -1.41899 0.04883 C -1.27116 -0.72798 0.08049 C -1.27123 0.72786 -0.08047 H -0.08769 2.49967 -0.15969 H 2.00164 1.26647 -0.37883 H 1.46169 -0.86561 -1.25975 H -0.08743 -2.49968 0.15958 H -2.23548 -1.20831 0.22653 H -2.2356 1.20809 -0.22651 H 1.46156 0.86574 1.25979 H 2.00173 -1.26624 0.37893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,7) 1.0869 estimate D2E/DX2 ! ! R4 R(2,3) 1.5406 estimate D2E/DX2 ! ! R5 R(2,8) 1.1073 estimate D2E/DX2 ! ! R6 R(2,13) 1.1121 estimate D2E/DX2 ! ! R7 R(3,4) 1.5018 estimate D2E/DX2 ! ! R8 R(3,9) 1.1121 estimate D2E/DX2 ! ! R9 R(3,14) 1.1073 estimate D2E/DX2 ! ! R10 R(4,5) 1.3423 estimate D2E/DX2 ! ! R11 R(4,10) 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.4647 estimate D2E/DX2 ! ! R13 R(5,11) 1.0872 estimate D2E/DX2 ! ! R14 R(6,12) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.9033 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.6733 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.398 estimate D2E/DX2 ! ! A4 A(1,2,3) 113.3626 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.3427 estimate D2E/DX2 ! ! A6 A(1,2,13) 107.9771 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4196 estimate D2E/DX2 ! ! A8 A(3,2,13) 109.5637 estimate D2E/DX2 ! ! A9 A(8,2,13) 105.8943 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.3605 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.5654 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.4186 estimate D2E/DX2 ! ! A13 A(4,3,9) 107.9763 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.3405 estimate D2E/DX2 ! ! A15 A(9,3,14) 105.8991 estimate D2E/DX2 ! ! A16 A(3,4,5) 121.9037 estimate D2E/DX2 ! ! A17 A(3,4,10) 115.6712 estimate D2E/DX2 ! ! A18 A(5,4,10) 122.3998 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6063 estimate D2E/DX2 ! ! A20 A(4,5,11) 122.4025 estimate D2E/DX2 ! ! A21 A(6,5,11) 116.9911 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6061 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.4026 estimate D2E/DX2 ! ! A24 A(5,6,12) 116.9912 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 23.4448 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 146.5668 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -98.1322 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -158.3447 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -35.2227 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 80.0784 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.5688 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 178.5783 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.6586 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.4885 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -32.6851 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 87.9979 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -156.3087 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -156.3138 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -35.6308 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 80.0625 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 87.9991 estimate D2E/DX2 ! ! D18 D(13,2,3,9) -151.3179 estimate D2E/DX2 ! ! D19 D(13,2,3,14) -35.6246 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 23.4402 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -158.3497 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -98.1371 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 80.073 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 146.5577 estimate D2E/DX2 ! ! D25 D(14,3,4,10) -35.2322 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -1.5646 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 178.5802 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -179.6539 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.4909 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -10.6669 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 169.1938 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 169.1959 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -10.9435 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 -0.120979 1.418976 -0.048862 2 6 0 1.202022 0.747839 0.184847 3 6 0 1.202127 -0.747718 -0.184846 4 6 0 -0.120847 -1.418994 0.048832 5 6 0 -1.271161 -0.727983 0.080490 6 6 0 -1.271233 0.727860 -0.080472 7 1 0 -0.087692 2.499665 -0.159689 8 1 0 2.001641 1.266470 -0.378826 9 1 0 1.461694 -0.865612 -1.259754 10 1 0 -0.087431 -2.499683 0.159581 11 1 0 -2.235482 -1.208309 0.226532 12 1 0 -2.235600 1.208092 -0.226509 13 1 0 1.461559 0.865737 1.259788 14 1 0 2.001732 -1.266243 0.378934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501791 0.000000 3 C 2.542374 1.540573 0.000000 4 C 2.839651 2.542370 1.501825 0.000000 5 C 2.439074 2.881939 2.487558 1.342282 0.000000 6 C 1.342283 2.487526 2.881967 2.439076 1.464714 7 H 1.086867 2.202490 3.494247 3.924343 3.446157 8 H 2.153520 1.107292 2.175731 3.449574 3.860058 9 H 3.031576 2.181175 1.112071 2.126750 3.046915 10 H 3.924342 3.494242 2.202492 1.086863 2.132227 11 H 3.383724 3.955336 3.492640 2.132521 1.087178 12 H 2.132523 3.492605 3.955363 3.383722 2.184669 13 H 2.126750 1.112096 2.181172 3.031570 3.376158 14 H 3.449538 2.175714 1.107287 2.153518 3.330258 6 7 8 9 10 6 C 0.000000 7 H 2.132214 0.000000 8 H 3.330288 2.436002 0.000000 9 H 3.376203 3.864690 2.369251 0.000000 10 H 3.446164 5.009532 4.340278 2.661670 0.000000 11 H 2.184669 4.302469 4.944108 3.999450 2.507240 12 H 1.087177 2.507216 4.240380 4.363236 4.302475 13 H 3.046877 2.661731 1.771251 3.057067 3.864696 14 H 3.860026 4.340262 2.643641 1.771283 2.435999 11 12 13 14 11 H 0.000000 12 H 2.458504 0.000000 13 H 4.363187 3.999409 0.000000 14 H 4.240350 4.944075 2.369183 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 0.120970 -1.418977 -0.048862 2 6 0 -1.202027 -0.747832 0.184847 3 6 0 -1.202123 0.747725 -0.184846 4 6 0 0.120855 1.418993 0.048832 5 6 0 1.271165 0.727975 0.080490 6 6 0 1.271228 -0.727868 -0.080472 7 1 0 0.087677 -2.499666 -0.159689 8 1 0 -2.001649 -1.266458 -0.378826 9 1 0 -1.461689 0.865621 -1.259754 10 1 0 0.087446 2.499682 0.159581 11 1 0 2.235489 1.208295 0.226532 12 1 0 2.235593 -1.208106 -0.226509 13 1 0 -1.461564 -0.865728 1.259788 14 1 0 -2.001724 1.266255 0.378934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834247 5.0089082 2.6464919 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 218.3767214174 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) = -233.417423961 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 -0.83034 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47834 -0.44083 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38389 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20326 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09755 0.13412 0.13702 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17485 0.19443 0.21600 Alpha virt. eigenvalues -- 0.23696 0.26267 0.26645 0.34702 0.42519 Alpha virt. eigenvalues -- 0.48709 0.50158 0.52891 0.54723 0.58424 Alpha virt. eigenvalues -- 0.58819 0.60852 0.61081 0.63701 0.64830 Alpha virt. eigenvalues -- 0.65609 0.66084 0.71694 0.73291 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85243 0.85691 0.86745 0.87674 Alpha virt. eigenvalues -- 0.90707 0.91015 0.93847 0.94478 0.96800 Alpha virt. eigenvalues -- 1.04705 1.06101 1.07629 1.16826 1.23554 Alpha virt. eigenvalues -- 1.34784 1.36557 1.41142 1.49505 1.51541 Alpha virt. eigenvalues -- 1.58334 1.62058 1.72418 1.75249 1.85145 Alpha virt. eigenvalues -- 1.87236 1.87539 1.93265 1.96216 2.00912 Alpha virt. eigenvalues -- 2.04285 2.06393 2.16613 2.19667 2.21811 Alpha virt. eigenvalues -- 2.23965 2.33841 2.36180 2.39482 2.51286 Alpha virt. eigenvalues -- 2.54001 2.56758 2.61862 2.67867 2.69153 Alpha virt. eigenvalues -- 2.74931 2.96029 3.20042 4.09494 4.16569 Alpha virt. eigenvalues -- 4.17131 4.36373 4.39078 4.62026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922843 0.372526 -0.028675 -0.037684 -0.031665 0.670230 2 C 0.372526 5.040155 0.362554 -0.028678 -0.028919 -0.030655 3 C -0.028675 0.362554 5.040152 0.372519 -0.030653 -0.028921 4 C -0.037684 -0.028678 0.372519 4.922862 0.670232 -0.031663 5 C -0.031665 -0.028919 -0.030653 0.670232 4.825968 0.429191 6 C 0.670230 -0.030655 -0.028921 -0.031663 0.429191 4.825980 7 H 0.361654 -0.055431 0.004288 0.000228 0.005226 -0.035667 8 H -0.030320 0.365520 -0.032530 0.003502 0.000788 0.002303 9 H 0.001171 -0.035411 0.360135 -0.041581 -0.006256 0.003191 10 H 0.000228 0.004288 -0.055431 0.361653 -0.035666 0.005226 11 H 0.006189 -0.000089 0.006349 -0.049847 0.361992 -0.049161 12 H -0.049845 0.006349 -0.000089 0.006189 -0.049160 0.361992 13 H -0.041582 0.360135 -0.035413 0.001171 0.003191 -0.006258 14 H 0.003501 -0.032530 0.365523 -0.030321 0.002302 0.000788 7 8 9 10 11 12 1 C 0.361654 -0.030320 0.001171 0.000228 0.006189 -0.049845 2 C -0.055431 0.365520 -0.035411 0.004288 -0.000089 0.006349 3 C 0.004288 -0.032530 0.360135 -0.055431 0.006349 -0.000089 4 C 0.000228 0.003502 -0.041581 0.361653 -0.049847 0.006189 5 C 0.005226 0.000788 -0.006256 -0.035666 0.361992 -0.049160 6 C -0.035667 0.002303 0.003191 0.005226 -0.049161 0.361992 7 H 0.604636 -0.004144 -0.000052 0.000012 -0.000167 -0.007566 8 H -0.004144 0.600994 -0.009096 -0.000150 0.000009 -0.000145 9 H -0.000052 -0.009096 0.609708 0.002234 -0.000180 0.000013 10 H 0.000012 -0.000150 0.002234 0.604635 -0.007566 -0.000167 11 H -0.000167 0.000009 -0.000180 -0.007566 0.615752 -0.005757 12 H -0.007566 -0.000145 0.000013 -0.000167 -0.005757 0.615750 13 H 0.002234 -0.037879 0.006399 -0.000052 0.000013 -0.000180 14 H -0.000150 0.001294 -0.037874 -0.004143 -0.000145 0.000009 13 14 1 C -0.041582 0.003501 2 C 0.360135 -0.032530 3 C -0.035413 0.365523 4 C 0.001171 -0.030321 5 C 0.003191 0.002302 6 C -0.006258 0.000788 7 H 0.002234 -0.000150 8 H -0.037879 0.001294 9 H 0.006399 -0.037874 10 H -0.000052 -0.004143 11 H 0.000013 -0.000145 12 H -0.000180 0.000009 13 H 0.609724 -0.009097 14 H -0.009097 0.600984 Mulliken charges: 1 1 C -0.118569 2 C -0.299815 3 C -0.299807 4 C -0.118582 5 C -0.116571 6 C -0.116577 7 H 0.124900 8 H 0.139855 9 H 0.147599 10 H 0.124900 11 H 0.122607 12 H 0.122608 13 H 0.147594 14 H 0.139858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006331 2 C -0.012366 3 C -0.012350 4 C 0.006319 5 C 0.006035 6 C 0.006031 Electronic spatial extent (au): = 510.8811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4272 Y= 0.0000 Z= 0.0000 Tot= 0.4272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1727 YY= -34.7565 ZZ= -38.5363 XY= 0.0000 XZ= -0.0001 YZ= 0.4011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6491 YY= 1.0654 ZZ= -2.7145 XY= 0.0000 XZ= -0.0001 YZ= 0.4011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6523 YYY= 0.0000 ZZZ= -0.0001 XYY= -0.6970 XXY= 0.0002 XXZ= 0.0002 XZZ= -2.9705 YZZ= 0.0000 YYZ= -0.0003 XYZ= 0.4095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9402 YYYY= -298.6163 ZZZZ= -58.1639 XXXY= 0.0004 XXXZ= -0.0006 YYYX= -0.0007 YYYZ= 3.7720 ZZZX= 0.0002 ZZZY= -1.5744 XXYY= -104.0272 XXZZ= -65.0916 YYZZ= -66.6053 XXYZ= 2.9584 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 2.183767214174D+02 E-N=-9.765380828414D+02 KE= 2.310712439167D+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 -0.001489522 0.004606221 -0.003885926 2 6 0.008422050 0.000084210 0.004667792 3 6 0.008392095 -0.000083456 -0.004649528 4 6 -0.001471952 -0.004598092 0.003882514 5 6 0.001090472 0.000079577 0.001532414 6 6 0.001092707 -0.000080838 -0.001532570 7 1 -0.004402115 0.001350959 0.000329869 8 1 -0.004454193 -0.002307426 0.004560131 9 1 -0.000447153 0.000083516 0.005055918 10 1 -0.004404814 -0.001354007 -0.000327551 11 1 0.001288774 -0.003304972 -0.000435695 12 1 0.001287878 0.003305150 0.000434783 13 1 -0.000454788 -0.000085613 -0.005066769 14 1 -0.004449438 0.002304770 -0.004565383 ------------------------------------------------------------------- Cartesian Forces: Max 0.008422050 RMS 0.003382583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006618628 RMS 0.002402878 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 --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03704 0.03851 0.05424 Eigenvalues --- 0.05795 0.09483 0.09546 0.09665 0.12226 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21052 Eigenvalues --- 0.21196 0.21999 0.27770 0.31022 0.31651 Eigenvalues --- 0.32379 0.32382 0.32888 0.32889 0.35141 Eigenvalues --- 0.35141 0.35177 0.35178 0.35486 0.53759 Eigenvalues --- 0.55624 RFO step: Lambda=-2.16786293D-03 EMin= 5.33862112D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02476565 RMS(Int)= 0.00052330 Iteration 2 RMS(Cart)= 0.00054298 RMS(Int)= 0.00025694 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83797 0.00595 0.00000 0.01766 0.01765 2.85563 R2 2.53655 -0.00177 0.00000 -0.00273 -0.00266 2.53389 R3 2.05388 0.00117 0.00000 0.00332 0.00332 2.05720 R4 2.91126 0.00332 0.00000 0.01027 0.01009 2.92135 R5 2.09248 -0.00662 0.00000 -0.01999 -0.01999 2.07249 R6 2.10156 -0.00501 0.00000 -0.01538 -0.01538 2.08618 R7 2.83804 0.00594 0.00000 0.01761 0.01761 2.85565 R8 2.10151 -0.00500 0.00000 -0.01534 -0.01534 2.08617 R9 2.09247 -0.00662 0.00000 -0.01999 -0.01999 2.07248 R10 2.53655 -0.00177 0.00000 -0.00273 -0.00266 2.53389 R11 2.05387 0.00118 0.00000 0.00333 0.00333 2.05720 R12 2.76791 0.00395 0.00000 0.01206 0.01214 2.78004 R13 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 R14 2.05447 0.00026 0.00000 0.00073 0.00073 2.05520 A1 2.12761 -0.00197 0.00000 -0.01437 -0.01465 2.11296 A2 2.01888 0.00546 0.00000 0.03438 0.03414 2.05302 A3 2.13625 -0.00351 0.00000 -0.02110 -0.02126 2.11499 A4 1.97855 0.00001 0.00000 -0.00629 -0.00681 1.97174 A5 1.92584 -0.00070 0.00000 -0.00310 -0.00309 1.92275 A6 1.88456 0.00056 0.00000 0.00736 0.00770 1.89226 A7 1.90973 0.00066 0.00000 0.00584 0.00614 1.91588 A8 1.91225 0.00014 0.00000 0.00588 0.00587 1.91812 A9 1.84820 -0.00072 0.00000 -0.00990 -0.00997 1.83823 A10 1.97851 0.00002 0.00000 -0.00627 -0.00679 1.97172 A11 1.91228 0.00014 0.00000 0.00587 0.00586 1.91814 A12 1.90972 0.00066 0.00000 0.00585 0.00615 1.91587 A13 1.88454 0.00056 0.00000 0.00737 0.00771 1.89226 A14 1.92581 -0.00070 0.00000 -0.00308 -0.00307 1.92273 A15 1.84829 -0.00073 0.00000 -0.00996 -0.01003 1.83826 A16 2.12762 -0.00197 0.00000 -0.01437 -0.01465 2.11297 A17 2.01884 0.00546 0.00000 0.03440 0.03416 2.05300 A18 2.13628 -0.00351 0.00000 -0.02112 -0.02128 2.11500 A19 2.10498 0.00167 0.00000 0.00535 0.00523 2.11021 A20 2.13633 -0.00443 0.00000 -0.02482 -0.02495 2.11138 A21 2.04188 0.00276 0.00000 0.01953 0.01939 2.06127 A22 2.10497 0.00167 0.00000 0.00535 0.00523 2.11021 A23 2.13633 -0.00443 0.00000 -0.02482 -0.02495 2.11138 A24 2.04188 0.00276 0.00000 0.01953 0.01938 2.06127 D1 0.40919 0.00057 0.00000 0.03967 0.03961 0.44880 D2 2.55807 0.00092 0.00000 0.04041 0.04039 2.59847 D3 -1.71273 -0.00001 0.00000 0.03109 0.03116 -1.68157 D4 -2.76364 -0.00019 0.00000 0.00068 0.00027 -2.76336 D5 -0.61475 0.00015 0.00000 0.00142 0.00105 -0.61370 D6 1.39763 -0.00077 0.00000 -0.00790 -0.00818 1.38945 D7 -0.02738 0.00014 0.00000 0.00094 0.00106 -0.02632 D8 3.11678 -0.00058 0.00000 -0.03029 -0.02968 3.08710 D9 -3.13563 0.00080 0.00000 0.04157 0.04081 -3.09482 D10 0.00853 0.00008 0.00000 0.01034 0.01007 0.01859 D11 -0.57046 -0.00121 0.00000 -0.05993 -0.06020 -0.63067 D12 1.53585 -0.00039 0.00000 -0.05051 -0.05073 1.48512 D13 -2.72810 -0.00081 0.00000 -0.05587 -0.05600 -2.78410 D14 -2.72819 -0.00080 0.00000 -0.05583 -0.05595 -2.78414 D15 -0.62187 0.00002 0.00000 -0.04641 -0.04647 -0.66835 D16 1.39736 -0.00040 0.00000 -0.05177 -0.05174 1.34561 D17 1.53587 -0.00039 0.00000 -0.05054 -0.05075 1.48512 D18 -2.64100 0.00044 0.00000 -0.04112 -0.04128 -2.68227 D19 -0.62177 0.00001 0.00000 -0.04648 -0.04655 -0.66831 D20 0.40911 0.00058 0.00000 0.03972 0.03967 0.44877 D21 -2.76372 -0.00019 0.00000 0.00072 0.00031 -2.76341 D22 -1.71282 -0.00001 0.00000 0.03113 0.03121 -1.68161 D23 1.39754 -0.00077 0.00000 -0.00787 -0.00815 1.38939 D24 2.55791 0.00092 0.00000 0.04050 0.04049 2.59840 D25 -0.61492 0.00015 0.00000 0.00150 0.00114 -0.61378 D26 -0.02731 0.00014 0.00000 0.00089 0.00102 -0.02629 D27 3.11681 -0.00058 0.00000 -0.03032 -0.02971 3.08710 D28 -3.13555 0.00080 0.00000 0.04153 0.04077 -3.09478 D29 0.00857 0.00008 0.00000 0.01032 0.01005 0.01861 D30 -0.18617 -0.00064 0.00000 -0.02403 -0.02430 -0.21047 D31 2.95299 0.00002 0.00000 0.00550 0.00552 2.95851 D32 2.95303 0.00002 0.00000 0.00548 0.00550 2.95853 D33 -0.19100 0.00069 0.00000 0.03501 0.03533 -0.15567 Item Value Threshold Converged? Maximum Force 0.006619 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.089289 0.001800 NO RMS Displacement 0.024899 0.001200 NO Predicted change in Energy=-1.134565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116901 1.427613 -0.071368 2 6 0 1.205825 0.747689 0.196256 3 6 0 1.205913 -0.747565 -0.196241 4 6 0 -0.116761 -1.427624 0.071362 5 6 0 -1.260916 -0.728977 0.098705 6 6 0 -1.260989 0.728854 -0.098704 7 1 0 -0.115828 2.511404 -0.173819 8 1 0 2.012964 1.269854 -0.331616 9 1 0 1.442236 -0.854395 -1.269298 10 1 0 -0.115572 -2.511418 0.173772 11 1 0 -2.217341 -1.226671 0.241363 12 1 0 -2.217462 1.226449 -0.241377 13 1 0 1.442110 0.854523 1.269326 14 1 0 2.013072 -1.269639 0.331684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511133 0.000000 3 C 2.548888 1.545910 0.000000 4 C 2.858802 2.548885 1.511144 0.000000 5 C 2.447157 2.876608 2.484469 1.340875 0.000000 6 C 1.340877 2.484458 2.876618 2.447156 1.471136 7 H 1.088623 2.234819 3.516871 3.946651 3.447545 8 H 2.151498 1.096712 2.177071 3.460420 3.859896 9 H 3.012226 2.184127 1.103954 2.134580 3.032193 10 H 3.946652 3.516870 2.234818 1.088623 2.120034 11 H 3.399246 3.951986 3.484208 2.117007 1.087565 12 H 2.117009 3.484197 3.951995 3.399243 2.203253 13 H 2.134574 1.103958 2.184115 3.012207 3.344276 14 H 3.460406 2.177063 1.096710 2.151492 3.326499 6 7 8 9 10 6 C 0.000000 7 H 2.120029 0.000000 8 H 3.326515 2.469434 0.000000 9 H 3.344307 3.867330 2.391111 0.000000 10 H 3.447548 5.034835 4.368536 2.693501 0.000000 11 H 2.203254 4.308357 4.945343 3.976580 2.464260 12 H 1.087565 2.464252 4.231611 4.333581 4.308357 13 H 3.032168 2.693528 1.749682 3.060231 3.867321 14 H 3.859882 4.368529 2.624689 1.749694 2.469429 11 12 13 14 11 H 0.000000 12 H 2.500167 0.000000 13 H 4.333550 3.976559 0.000000 14 H 4.231595 4.945329 2.391074 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 0.121011 -1.428177 -0.059022 2 6 0 -1.201712 -0.745956 0.202705 3 6 0 -1.201789 0.745848 -0.202705 4 6 0 0.120888 1.428188 0.059013 5 6 0 1.265039 0.729797 0.092402 6 6 0 1.265103 -0.729687 -0.092394 7 1 0 0.119932 -2.512813 -0.152099 8 1 0 -2.008852 -1.272661 -0.320635 9 1 0 -1.438106 0.843397 -1.276648 10 1 0 0.119705 2.512827 0.152048 11 1 0 2.221465 1.228699 0.230756 12 1 0 2.221574 -1.228502 -0.230754 13 1 0 -1.438003 -0.843506 1.276658 14 1 0 -2.008948 1.272473 0.320682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0298784 5.0255474 2.6432603 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 218.1160510096 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\LOG FILES FOR MO DIGRAM\EXERCISE2_DIENE_REOPTIMISATIONFORMOS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001397 0.000001 0.000000 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) = -233.418610984 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 0.001756583 0.000968460 -0.000032706 2 6 0.000720288 -0.000835532 0.000518798 3 6 0.000711168 0.000834963 -0.000513953 4 6 0.001763408 -0.000967265 0.000029955 5 6 -0.001302372 0.002744961 -0.001188444 6 6 -0.001300449 -0.002744966 0.001188389 7 1 -0.000938747 -0.000383663 -0.000530096 8 1 0.000362818 -0.000383630 -0.000027319 9 1 -0.000787171 0.000559299 0.000216389 10 1 -0.000939944 0.000383596 0.000531302 11 1 0.000189159 -0.000494183 0.000201718 12 1 0.000189011 0.000494369 -0.000201769 13 1 -0.000788663 -0.000559427 -0.000218041 14 1 0.000364911 0.000383017 0.000025778 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744966 RMS 0.000952331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058181 RMS 0.000496118 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= 2.19D-01 DXNew= 5.0454D-01 6.5664D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03715 0.03920 0.05403 Eigenvalues --- 0.05905 0.09465 0.09518 0.09750 0.12182 Eigenvalues --- 0.13967 0.15957 0.15996 0.15998 0.20853 Eigenvalues --- 0.21214 0.21999 0.28134 0.30899 0.31013 Eigenvalues --- 0.32236 0.32380 0.32889 0.33075 0.35139 Eigenvalues --- 0.35141 0.35177 0.35194 0.37438 0.53756 Eigenvalues --- 0.56294 RFO step: Lambda=-2.36086697D-04 EMin= 5.05582908D-03 Quartic linear search produced a step of 0.10521. Iteration 1 RMS(Cart)= 0.02030785 RMS(Int)= 0.00023606 Iteration 2 RMS(Cart)= 0.00026335 RMS(Int)= 0.00007404 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85563 0.00044 0.00186 0.00087 0.00270 2.85833 R2 2.53389 0.00108 -0.00028 0.00240 0.00216 2.53605 R3 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R4 2.92135 -0.00140 0.00106 -0.00652 -0.00554 2.91580 R5 2.07249 0.00010 -0.00210 0.00060 -0.00150 2.07099 R6 2.08618 -0.00044 -0.00162 -0.00127 -0.00288 2.08329 R7 2.85565 0.00044 0.00185 0.00085 0.00268 2.85833 R8 2.08617 -0.00043 -0.00161 -0.00126 -0.00287 2.08330 R9 2.07248 0.00010 -0.00210 0.00061 -0.00149 2.07099 R10 2.53389 0.00108 -0.00028 0.00240 0.00216 2.53605 R11 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R12 2.78004 -0.00206 0.00128 -0.00561 -0.00427 2.77577 R13 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R14 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 A1 2.11296 0.00009 -0.00154 -0.00217 -0.00387 2.10909 A2 2.05302 0.00099 0.00359 0.00777 0.01139 2.06441 A3 2.11499 -0.00108 -0.00224 -0.00562 -0.00781 2.10718 A4 1.97174 -0.00007 -0.00072 -0.00596 -0.00697 1.96477 A5 1.92275 0.00034 -0.00033 0.00653 0.00628 1.92903 A6 1.89226 0.00000 0.00081 -0.00158 -0.00069 1.89157 A7 1.91588 -0.00041 0.00065 -0.00198 -0.00121 1.91467 A8 1.91812 -0.00011 0.00062 -0.00210 -0.00145 1.91667 A9 1.83823 0.00028 -0.00105 0.00591 0.00482 1.84305 A10 1.97172 -0.00007 -0.00071 -0.00595 -0.00696 1.96476 A11 1.91814 -0.00011 0.00062 -0.00211 -0.00146 1.91668 A12 1.91587 -0.00041 0.00065 -0.00198 -0.00120 1.91466 A13 1.89226 0.00000 0.00081 -0.00158 -0.00069 1.89157 A14 1.92273 0.00034 -0.00032 0.00655 0.00630 1.92903 A15 1.83826 0.00028 -0.00106 0.00589 0.00479 1.84305 A16 2.11297 0.00010 -0.00154 -0.00218 -0.00387 2.10909 A17 2.05300 0.00099 0.00359 0.00778 0.01140 2.06440 A18 2.11500 -0.00108 -0.00224 -0.00563 -0.00782 2.10718 A19 2.11021 -0.00006 0.00055 -0.00129 -0.00080 2.10940 A20 2.11138 -0.00052 -0.00262 -0.00273 -0.00536 2.10602 A21 2.06127 0.00059 0.00204 0.00425 0.00629 2.06756 A22 2.11021 -0.00006 0.00055 -0.00129 -0.00080 2.10940 A23 2.11138 -0.00052 -0.00262 -0.00274 -0.00536 2.10602 A24 2.06127 0.00059 0.00204 0.00425 0.00629 2.06756 D1 0.44880 0.00024 0.00417 0.02725 0.03140 0.48020 D2 2.59847 -0.00010 0.00425 0.02529 0.02950 2.62797 D3 -1.68157 0.00042 0.00328 0.03496 0.03827 -1.64330 D4 -2.76336 0.00026 0.00003 0.02658 0.02654 -2.73683 D5 -0.61370 -0.00008 0.00011 0.02461 0.02464 -0.58906 D6 1.38945 0.00044 -0.00086 0.03428 0.03340 1.42286 D7 -0.02632 -0.00010 0.00011 -0.00962 -0.00948 -0.03579 D8 3.08710 0.00011 -0.00312 -0.00009 -0.00315 3.08395 D9 -3.09482 -0.00021 0.00429 -0.00947 -0.00528 -3.10010 D10 0.01859 0.00000 0.00106 0.00006 0.00105 0.01964 D11 -0.63067 -0.00007 -0.00633 -0.03358 -0.03992 -0.67059 D12 1.48512 -0.00019 -0.00534 -0.04116 -0.04652 1.43860 D13 -2.78410 -0.00014 -0.00589 -0.03638 -0.04226 -2.82636 D14 -2.78414 -0.00014 -0.00589 -0.03635 -0.04223 -2.82637 D15 -0.66835 -0.00027 -0.00489 -0.04393 -0.04883 -0.71718 D16 1.34561 -0.00022 -0.00544 -0.03916 -0.04457 1.30104 D17 1.48512 -0.00019 -0.00534 -0.04116 -0.04652 1.43860 D18 -2.68227 -0.00031 -0.00434 -0.04873 -0.05313 -2.73540 D19 -0.66831 -0.00027 -0.00490 -0.04396 -0.04887 -0.71718 D20 0.44877 0.00024 0.00417 0.02727 0.03142 0.48019 D21 -2.76341 0.00026 0.00003 0.02661 0.02657 -2.73684 D22 -1.68161 0.00042 0.00328 0.03498 0.03829 -1.64332 D23 1.38939 0.00044 -0.00086 0.03433 0.03345 1.42284 D24 2.59840 -0.00010 0.00426 0.02533 0.02955 2.62796 D25 -0.61378 -0.00008 0.00012 0.02467 0.02471 -0.58907 D26 -0.02629 -0.00010 0.00011 -0.00963 -0.00950 -0.03579 D27 3.08710 0.00011 -0.00313 -0.00009 -0.00315 3.08395 D28 -3.09478 -0.00021 0.00429 -0.00950 -0.00531 -3.10009 D29 0.01861 0.00000 0.00106 0.00004 0.00103 0.01965 D30 -0.21047 0.00020 -0.00256 0.00023 -0.00233 -0.21280 D31 2.95851 0.00001 0.00058 -0.00892 -0.00834 2.95017 D32 2.95853 0.00001 0.00058 -0.00893 -0.00836 2.95017 D33 -0.15567 -0.00018 0.00372 -0.01808 -0.01437 -0.17004 Item Value Threshold Converged? Maximum Force 0.002058 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066689 0.001800 NO RMS Displacement 0.020352 0.001200 NO Predicted change in Energy=-1.311500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112481 1.425785 -0.080594 2 6 0 1.206465 0.743356 0.206671 3 6 0 1.206545 -0.743233 -0.206647 4 6 0 -0.112338 -1.425795 0.080593 5 6 0 -1.257878 -0.727084 0.104108 6 6 0 -1.257950 0.726958 -0.104123 7 1 0 -0.118651 2.507779 -0.196784 8 1 0 2.027488 1.266739 -0.296348 9 1 0 1.415756 -0.831205 -1.285466 10 1 0 -0.118399 -2.507791 0.196775 11 1 0 -2.210669 -1.228782 0.257975 12 1 0 -2.210790 1.228559 -0.258003 13 1 0 1.415642 0.831341 1.285495 14 1 0 2.027609 -1.266532 0.296394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512564 0.000000 3 C 2.541723 1.542976 0.000000 4 C 2.856132 2.541722 1.512564 0.000000 5 C 2.445587 2.871532 2.483991 1.342018 0.000000 6 C 1.342018 2.483989 2.871534 2.445586 1.468877 7 H 1.088232 2.243189 3.510744 3.943347 3.442777 8 H 2.156690 1.095919 2.173012 3.459867 3.863849 9 H 2.980139 2.179338 1.102433 2.134180 3.014976 10 H 3.943347 3.510743 2.243188 1.088233 2.116109 11 H 3.400551 3.945727 3.482669 2.115010 1.087743 12 H 2.115011 3.482667 3.945729 3.400550 2.205381 13 H 2.134179 1.102432 2.179332 2.980129 3.312411 14 H 3.459866 2.173011 1.095919 2.156690 3.335027 6 7 8 9 10 6 C 0.000000 7 H 2.116108 0.000000 8 H 3.335029 2.481130 0.000000 9 H 3.312423 3.832551 2.398737 0.000000 10 H 3.442778 5.030987 4.369792 2.713229 0.000000 11 H 2.205381 4.306418 4.949432 3.961216 2.452999 12 H 1.087743 2.452997 4.238623 4.295363 4.306418 13 H 3.014967 2.713236 1.751044 3.061682 3.832543 14 H 3.863847 4.369792 2.601693 1.751044 2.481129 11 12 13 14 11 H 0.000000 12 H 2.510928 0.000000 13 H 4.295350 3.961208 0.000000 14 H 4.238620 4.949430 2.398727 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 0.118411 -1.426699 -0.062389 2 6 0 -1.200523 -0.740632 0.216130 3 6 0 -1.200570 0.740559 -0.216129 4 6 0 0.118325 1.426706 0.062386 5 6 0 1.263850 0.728329 0.094828 6 6 0 1.263894 -0.728253 -0.094827 7 1 0 0.124560 -2.510088 -0.164759 8 1 0 -2.021553 -1.270377 -0.280175 9 1 0 -1.409770 0.814759 -1.295985 10 1 0 0.124406 2.510096 0.164749 11 1 0 2.216650 1.231931 0.242287 12 1 0 2.216725 -1.231796 -0.242284 13 1 0 -1.409711 -0.814836 1.295987 14 1 0 -2.021628 1.270253 0.280185 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0416306 5.0270320 2.6531948 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 218.2672740307 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\LOG FILES FOR MO DIGRAM\EXERCISE2_DIENE_REOPTIMISATIONFORMOS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001349 0.000001 0.000007 Ang= 0.15 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) = -233.418800022 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 0.000968513 0.000333517 0.000302848 2 6 -0.000488053 -0.000197912 -0.000562645 3 6 -0.000488703 0.000197519 0.000562100 4 6 0.000969567 -0.000334001 -0.000303009 5 6 -0.000601501 0.001278768 -0.000244848 6 6 -0.000601192 -0.001278727 0.000244972 7 1 -0.000000531 -0.000164294 -0.000297630 8 1 0.000445842 0.000177281 -0.000156683 9 1 -0.000335970 0.000337224 -0.000640669 10 1 -0.000000853 0.000164585 0.000297812 11 1 0.000011401 0.000046705 0.000118279 12 1 0.000011428 -0.000046657 -0.000118447 13 1 -0.000335816 -0.000336773 0.000641285 14 1 0.000445868 -0.000177236 0.000156634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278768 RMS 0.000478930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030056 RMS 0.000246138 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= -1.89D-04 DEPred=-1.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3723D-01 Trust test= 1.44D+00 RLast= 1.79D-01 DXMaxT set to 5.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00246 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05908 0.09304 0.09440 0.09775 0.12119 Eigenvalues --- 0.15938 0.15951 0.15998 0.16160 0.20717 Eigenvalues --- 0.21133 0.21999 0.28051 0.31001 0.31662 Eigenvalues --- 0.32380 0.32869 0.32889 0.34527 0.35141 Eigenvalues --- 0.35147 0.35177 0.35213 0.37833 0.53720 Eigenvalues --- 0.55688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.52946437D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85279 -0.85279 Iteration 1 RMS(Cart)= 0.03172020 RMS(Int)= 0.00055314 Iteration 2 RMS(Cart)= 0.00062482 RMS(Int)= 0.00017761 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85833 -0.00039 0.00231 -0.00236 -0.00012 2.85821 R2 2.53605 0.00066 0.00184 0.00104 0.00297 2.53902 R3 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R4 2.91580 -0.00049 -0.00473 -0.00040 -0.00530 2.91051 R5 2.07099 0.00049 -0.00128 0.00149 0.00021 2.07120 R6 2.08329 0.00054 -0.00246 0.00294 0.00048 2.08377 R7 2.85833 -0.00039 0.00229 -0.00236 -0.00014 2.85820 R8 2.08330 0.00054 -0.00245 0.00293 0.00048 2.08378 R9 2.07099 0.00049 -0.00127 0.00149 0.00021 2.07120 R10 2.53605 0.00066 0.00184 0.00104 0.00297 2.53902 R11 2.05646 -0.00013 -0.00063 0.00004 -0.00059 2.05587 R12 2.77577 -0.00103 -0.00364 -0.00067 -0.00416 2.77162 R13 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R14 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 A1 2.10909 -0.00003 -0.00330 -0.00349 -0.00718 2.10191 A2 2.06441 0.00007 0.00971 0.00013 0.01003 2.07444 A3 2.10718 -0.00004 -0.00666 0.00357 -0.00289 2.10429 A4 1.96477 0.00004 -0.00594 -0.00398 -0.01067 1.95410 A5 1.92903 0.00000 0.00536 0.00086 0.00645 1.93548 A6 1.89157 0.00004 -0.00059 -0.00022 -0.00068 1.89089 A7 1.91467 -0.00007 -0.00103 0.00307 0.00234 1.91700 A8 1.91667 -0.00017 -0.00124 -0.00166 -0.00281 1.91386 A9 1.84305 0.00017 0.00411 0.00225 0.00626 1.84931 A10 1.96476 0.00004 -0.00593 -0.00398 -0.01066 1.95411 A11 1.91668 -0.00017 -0.00125 -0.00166 -0.00282 1.91385 A12 1.91466 -0.00007 -0.00103 0.00307 0.00234 1.91701 A13 1.89157 0.00004 -0.00059 -0.00022 -0.00067 1.89089 A14 1.92903 0.00000 0.00537 0.00086 0.00646 1.93549 A15 1.84305 0.00017 0.00409 0.00226 0.00625 1.84929 A16 2.10909 -0.00003 -0.00330 -0.00349 -0.00719 2.10191 A17 2.06440 0.00007 0.00972 0.00013 0.01004 2.07444 A18 2.10718 -0.00004 -0.00667 0.00357 -0.00290 2.10429 A19 2.10940 -0.00005 -0.00068 -0.00100 -0.00188 2.10753 A20 2.10602 0.00005 -0.00457 0.00158 -0.00290 2.10312 A21 2.06756 0.00000 0.00536 -0.00070 0.00475 2.07231 A22 2.10940 -0.00005 -0.00068 -0.00100 -0.00188 2.10753 A23 2.10602 0.00005 -0.00457 0.00158 -0.00291 2.10312 A24 2.06756 0.00000 0.00536 -0.00070 0.00475 2.07231 D1 0.48020 0.00007 0.02678 0.01536 0.04204 0.52224 D2 2.62797 0.00000 0.02516 0.01713 0.04215 2.67012 D3 -1.64330 0.00023 0.03263 0.02018 0.05283 -1.59048 D4 -2.73683 0.00014 0.02263 0.01870 0.04126 -2.69557 D5 -0.58906 0.00008 0.02101 0.02047 0.04137 -0.54769 D6 1.42286 0.00030 0.02849 0.02351 0.05205 1.47490 D7 -0.03579 0.00006 -0.00808 0.00722 -0.00085 -0.03665 D8 3.08395 0.00007 -0.00269 0.00041 -0.00224 3.08171 D9 -3.10010 -0.00002 -0.00450 0.00395 -0.00062 -3.10071 D10 0.01964 -0.00002 0.00090 -0.00285 -0.00200 0.01764 D11 -0.67059 -0.00012 -0.03404 -0.02658 -0.06058 -0.73117 D12 1.43860 -0.00017 -0.03968 -0.03069 -0.07039 1.36821 D13 -2.82636 -0.00010 -0.03604 -0.02715 -0.06313 -2.88949 D14 -2.82637 -0.00010 -0.03601 -0.02715 -0.06310 -2.88947 D15 -0.71718 -0.00014 -0.04165 -0.03125 -0.07291 -0.79010 D16 1.30104 -0.00007 -0.03801 -0.02771 -0.06565 1.23539 D17 1.43860 -0.00017 -0.03967 -0.03068 -0.07039 1.36821 D18 -2.73540 -0.00021 -0.04531 -0.03478 -0.08020 -2.81560 D19 -0.71718 -0.00014 -0.04167 -0.03124 -0.07293 -0.79011 D20 0.48019 0.00007 0.02679 0.01537 0.04206 0.52225 D21 -2.73684 0.00014 0.02266 0.01869 0.04129 -2.69555 D22 -1.64332 0.00023 0.03266 0.02019 0.05286 -1.59045 D23 1.42284 0.00030 0.02853 0.02351 0.05209 1.47493 D24 2.62796 0.00000 0.02520 0.01714 0.04220 2.67015 D25 -0.58907 0.00008 0.02107 0.02046 0.04142 -0.54765 D26 -0.03579 0.00006 -0.00810 0.00721 -0.00088 -0.03666 D27 3.08395 0.00007 -0.00268 0.00039 -0.00225 3.08170 D28 -3.10009 -0.00002 -0.00453 0.00396 -0.00064 -3.10073 D29 0.01965 -0.00002 0.00088 -0.00286 -0.00202 0.01763 D30 -0.21280 -0.00007 -0.00198 -0.02000 -0.02190 -0.23470 D31 2.95017 -0.00008 -0.00711 -0.01336 -0.02045 2.92972 D32 2.95017 -0.00008 -0.00713 -0.01336 -0.02046 2.92972 D33 -0.17004 -0.00009 -0.01225 -0.00672 -0.01900 -0.18904 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.104810 0.001800 NO RMS Displacement 0.031842 0.001200 NO Predicted change in Energy=-9.135458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105547 1.423718 -0.093280 2 6 0 1.204525 0.737169 0.222963 3 6 0 1.204599 -0.737047 -0.222932 4 6 0 -0.105402 -1.423728 0.093289 5 6 0 -1.252158 -0.723999 0.117054 6 6 0 -1.252229 0.723870 -0.117081 7 1 0 -0.113183 2.503025 -0.229674 8 1 0 2.044983 1.266073 -0.240906 9 1 0 1.373121 -0.795412 -1.311103 10 1 0 -0.112935 -2.503034 0.229700 11 1 0 -2.201721 -1.225935 0.289398 12 1 0 -2.201839 1.225710 -0.289446 13 1 0 1.373025 0.795558 1.311133 14 1 0 2.045112 -1.265870 0.240932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512498 0.000000 3 C 2.530257 1.540173 0.000000 4 C 2.853551 2.530257 1.512492 0.000000 5 C 2.443695 2.860335 2.480205 1.343590 0.000000 6 C 1.343589 2.480211 2.860330 2.443694 1.466677 7 H 1.087918 2.249330 3.497809 3.940020 3.439647 8 H 2.161347 1.096030 2.172339 3.459894 3.867771 9 H 2.931568 2.174991 1.102688 2.133806 2.989451 10 H 3.940019 3.497808 2.249329 1.087919 2.115534 11 H 3.400154 3.932010 3.479154 2.114742 1.087802 12 H 2.114741 3.479160 3.932005 3.400155 2.206468 13 H 2.133808 1.102685 2.174994 2.931573 3.259825 14 H 3.459901 2.172342 1.096031 2.161349 3.343794 6 7 8 9 10 6 C 0.000000 7 H 2.115537 0.000000 8 H 3.343788 2.487540 0.000000 9 H 3.259811 3.776014 2.417942 0.000000 10 H 3.439645 5.027092 4.368552 2.738322 0.000000 11 H 2.206468 4.305412 4.952355 3.940361 2.448995 12 H 1.087802 2.448999 4.247291 4.231909 4.305411 13 H 2.989463 2.738311 1.755487 3.067133 3.776014 14 H 3.867776 4.368556 2.577383 1.755481 2.487542 11 12 13 14 11 H 0.000000 12 H 2.519052 0.000000 13 H 4.231924 3.940373 0.000000 14 H 4.247297 4.952359 2.417957 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 0.113842 -1.425272 -0.065533 2 6 0 -1.196186 -0.732603 0.237262 3 6 0 -1.196153 0.732648 -0.237263 4 6 0 0.113893 1.425267 0.065539 5 6 0 1.260600 0.726054 0.102943 6 6 0 1.260573 -0.726100 -0.102947 7 1 0 0.121405 -2.507032 -0.180878 8 1 0 -2.036675 -1.270384 -0.216227 9 1 0 -1.364659 0.769819 -1.326366 10 1 0 0.121499 2.507025 0.180902 11 1 0 2.210196 1.231186 0.265489 12 1 0 2.210151 -1.231267 -0.265493 13 1 0 -1.364701 -0.769774 1.326361 14 1 0 -2.036634 1.270464 0.216203 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529598 5.0396910 2.6713788 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 218.5265701848 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\LOG FILES FOR MO DIGRAM\EXERCISE2_DIENE_REOPTIMISATIONFORMOS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002175 0.000001 0.000024 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) = -233.418898503 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 -0.000397234 -0.000267317 0.000301246 2 6 -0.000405317 0.000125974 -0.000856399 3 6 -0.000400635 -0.000125695 0.000853688 4 6 -0.000400425 0.000266108 -0.000300434 5 6 0.000202103 -0.000500382 -0.000098321 6 6 0.000201338 0.000500551 0.000098368 7 1 0.000464989 -0.000027544 -0.000110038 8 1 0.000152935 0.000227174 -0.000060972 9 1 0.000128905 0.000193477 -0.000520405 10 1 0.000465485 0.000027726 0.000109551 11 1 -0.000147114 0.000377837 0.000094017 12 1 -0.000146980 -0.000377862 -0.000093861 13 1 0.000129917 -0.000193227 0.000521675 14 1 0.000152032 -0.000226820 0.000061885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856399 RMS 0.000333632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523759 RMS 0.000190565 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= -9.85D-05 DEPred=-9.14D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 9.0351D-01 7.9615D-01 Trust test= 1.08D+00 RLast= 2.65D-01 DXMaxT set to 7.96D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09746 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17845 0.20517 Eigenvalues --- 0.21004 0.21999 0.27903 0.30978 0.31596 Eigenvalues --- 0.32380 0.32889 0.32922 0.35089 0.35141 Eigenvalues --- 0.35177 0.35183 0.35460 0.37379 0.53661 Eigenvalues --- 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.64004474D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20130 -0.49620 0.29490 Iteration 1 RMS(Cart)= 0.00260974 RMS(Int)= 0.00004196 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00004153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85821 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R2 2.53902 -0.00007 -0.00004 -0.00015 -0.00021 2.53881 R3 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R4 2.91051 -0.00015 0.00057 -0.00131 -0.00070 2.90981 R5 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 R6 2.08377 0.00052 0.00095 0.00043 0.00138 2.08515 R7 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R8 2.08378 0.00052 0.00094 0.00043 0.00137 2.08515 R9 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 R10 2.53902 -0.00007 -0.00004 -0.00015 -0.00021 2.53881 R11 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R12 2.77162 0.00007 0.00042 -0.00011 0.00027 2.77189 R13 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R14 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 A1 2.10191 0.00001 -0.00030 0.00033 0.00011 2.10202 A2 2.07444 -0.00046 -0.00134 -0.00104 -0.00243 2.07201 A3 2.10429 0.00045 0.00172 0.00101 0.00268 2.10697 A4 1.95410 0.00005 -0.00009 -0.00013 -0.00005 1.95406 A5 1.93548 -0.00006 -0.00055 0.00046 -0.00015 1.93533 A6 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A7 1.91700 0.00008 0.00083 0.00045 0.00121 1.91821 A8 1.91386 -0.00018 -0.00014 -0.00203 -0.00219 1.91167 A9 1.84931 0.00002 -0.00016 0.00013 0.00000 1.84931 A10 1.95411 0.00005 -0.00009 -0.00013 -0.00005 1.95406 A11 1.91385 -0.00018 -0.00014 -0.00203 -0.00219 1.91167 A12 1.91701 0.00008 0.00083 0.00045 0.00121 1.91822 A13 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A14 1.93549 -0.00006 -0.00056 0.00046 -0.00016 1.93534 A15 1.84929 0.00002 -0.00016 0.00014 0.00001 1.84930 A16 2.10191 0.00001 -0.00030 0.00033 0.00011 2.10202 A17 2.07444 -0.00046 -0.00134 -0.00104 -0.00243 2.07201 A18 2.10429 0.00045 0.00172 0.00101 0.00269 2.10697 A19 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A20 2.10312 0.00043 0.00099 0.00159 0.00257 2.10569 A21 2.07231 -0.00038 -0.00090 -0.00132 -0.00223 2.07008 A22 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A23 2.10312 0.00043 0.00099 0.00159 0.00257 2.10569 A24 2.07231 -0.00038 -0.00090 -0.00132 -0.00223 2.07008 D1 0.52224 -0.00006 -0.00080 0.00073 -0.00006 0.52218 D2 2.67012 0.00004 -0.00021 0.00155 0.00137 2.67149 D3 -1.59048 0.00008 -0.00065 0.00261 0.00195 -1.58853 D4 -2.69557 0.00003 0.00048 0.00533 0.00582 -2.68975 D5 -0.54769 0.00012 0.00106 0.00615 0.00724 -0.54044 D6 1.47490 0.00017 0.00063 0.00721 0.00782 1.48273 D7 -0.03665 0.00003 0.00262 -0.00151 0.00111 -0.03554 D8 3.08171 0.00006 0.00048 0.00397 0.00444 3.08615 D9 -3.10071 -0.00001 0.00143 -0.00610 -0.00466 -3.10537 D10 0.01764 0.00002 -0.00071 -0.00062 -0.00132 0.01632 D11 -0.73117 0.00003 -0.00042 -0.00001 -0.00046 -0.73162 D12 1.36821 0.00005 -0.00045 -0.00009 -0.00054 1.36767 D13 -2.88949 0.00002 -0.00024 -0.00083 -0.00110 -2.89059 D14 -2.88947 0.00002 -0.00025 -0.00084 -0.00111 -2.89058 D15 -0.79010 0.00004 -0.00028 -0.00092 -0.00119 -0.79129 D16 1.23539 0.00000 -0.00007 -0.00166 -0.00175 1.23364 D17 1.36821 0.00005 -0.00045 -0.00009 -0.00054 1.36767 D18 -2.81560 0.00007 -0.00048 -0.00017 -0.00062 -2.81623 D19 -0.79011 0.00004 -0.00027 -0.00091 -0.00118 -0.79129 D20 0.52225 -0.00006 -0.00080 0.00072 -0.00007 0.52219 D21 -2.69555 0.00003 0.00047 0.00533 0.00581 -2.68974 D22 -1.59045 0.00008 -0.00065 0.00260 0.00194 -1.58852 D23 1.47493 0.00017 0.00062 0.00721 0.00782 1.48274 D24 2.67015 0.00004 -0.00022 0.00154 0.00135 2.67150 D25 -0.54765 0.00012 0.00105 0.00615 0.00723 -0.54042 D26 -0.03666 0.00003 0.00262 -0.00150 0.00112 -0.03555 D27 3.08170 0.00006 0.00048 0.00398 0.00445 3.08615 D28 -3.10073 -0.00001 0.00144 -0.00609 -0.00465 -3.10539 D29 0.01763 0.00002 -0.00071 -0.00062 -0.00132 0.01631 D30 -0.23470 -0.00002 -0.00372 0.00210 -0.00165 -0.23635 D31 2.92972 -0.00006 -0.00166 -0.00332 -0.00499 2.92474 D32 2.92972 -0.00006 -0.00165 -0.00332 -0.00498 2.92473 D33 -0.18904 -0.00010 0.00041 -0.00874 -0.00832 -0.19736 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.007408 0.001800 NO RMS Displacement 0.002612 0.001200 NO Predicted change in Energy=-7.129063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105889 1.423576 -0.092140 2 6 0 1.203926 0.736761 0.223669 3 6 0 1.204003 -0.736640 -0.223641 4 6 0 -0.105746 -1.423588 0.092143 5 6 0 -1.252486 -0.724082 0.116992 6 6 0 -1.252557 0.723954 -0.117016 7 1 0 -0.109919 2.502386 -0.232413 8 1 0 2.044733 1.267170 -0.238437 9 1 0 1.372448 -0.791493 -1.312742 10 1 0 -0.109670 -2.502396 0.232426 11 1 0 -2.202794 -1.223267 0.292952 12 1 0 -2.202912 1.223044 -0.292991 13 1 0 1.372349 0.791637 1.312771 14 1 0 2.044860 -1.266965 0.238472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512305 0.000000 3 C 2.529752 1.539804 0.000000 4 C 2.853122 2.529752 1.512303 0.000000 5 C 2.443534 2.859966 2.480026 1.343480 0.000000 6 C 1.343480 2.480028 2.859963 2.443534 1.466822 7 H 1.087898 2.247583 3.495390 3.939368 3.440587 8 H 2.161259 1.096281 2.173085 3.460350 3.868212 9 H 2.929485 2.173596 1.103414 2.135018 2.989810 10 H 3.939367 3.495390 2.247583 1.087898 2.117015 11 H 3.398689 3.930935 3.479934 2.116143 1.087765 12 H 2.116143 3.479936 3.930934 3.398690 2.205152 13 H 2.135020 1.103413 2.173599 2.929491 3.258381 14 H 3.460352 2.173087 1.096281 2.161260 3.343945 6 7 8 9 10 6 C 0.000000 7 H 2.117016 0.000000 8 H 3.343942 2.483610 0.000000 9 H 3.258373 3.770167 2.417476 0.000000 10 H 3.440586 5.026322 4.367241 2.740694 0.000000 11 H 2.205152 4.305418 4.952387 3.942973 2.453773 12 H 1.087765 2.453774 4.248225 4.228646 4.305418 13 H 2.989816 2.740688 1.756269 3.065880 3.770170 14 H 3.868214 4.367242 2.578620 1.756267 2.483611 11 12 13 14 11 H 0.000000 12 H 2.515505 0.000000 13 H 4.228654 3.942978 0.000000 14 H 4.248227 4.952389 2.417485 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 0.113903 -1.425106 -0.064445 2 6 0 -1.195871 -0.732196 0.237937 3 6 0 -1.195849 0.732229 -0.237937 4 6 0 0.113941 1.425103 0.064446 5 6 0 1.260636 0.726139 0.102904 6 6 0 1.260616 -0.726173 -0.102905 7 1 0 0.117865 -2.506439 -0.183715 8 1 0 -2.036707 -1.271436 -0.213779 9 1 0 -1.364280 0.765907 -1.327900 10 1 0 0.117933 2.506435 0.183727 11 1 0 2.210974 1.228591 0.269135 12 1 0 2.210941 -1.228651 -0.269134 13 1 0 -1.364307 -0.765876 1.327898 14 1 0 -2.036676 1.271493 0.213769 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546044 5.0394749 2.6722342 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 218.5394931615 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\LOG FILES FOR MO DIGRAM\EXERCISE2_DIENE_REOPTIMISATIONFORMOS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 0.000000 -0.000003 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) = -233.418910120 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 -0.000188095 -0.000105052 0.000035414 2 6 -0.000105117 -0.000005840 -0.000042182 3 6 -0.000103594 0.000006014 0.000041148 4 6 -0.000189266 0.000104876 -0.000034673 5 6 0.000162116 -0.000290894 0.000132896 6 6 0.000161810 0.000290886 -0.000132862 7 1 0.000148133 -0.000002901 0.000011177 8 1 0.000018457 0.000077776 -0.000016338 9 1 0.000016070 -0.000015361 -0.000132418 10 1 0.000148327 0.000002934 -0.000011481 11 1 -0.000051630 0.000110653 0.000009721 12 1 -0.000051589 -0.000110701 -0.000009758 13 1 0.000016258 0.000015301 0.000132710 14 1 0.000018120 -0.000077691 0.000016646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290894 RMS 0.000109294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150793 RMS 0.000063952 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= -1.16D-05 DEPred=-7.13D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 1.3390D+00 7.3217D-02 Trust test= 1.63D+00 RLast= 2.44D-02 DXMaxT set to 7.96D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02215 0.02345 0.03810 0.04204 0.05462 Eigenvalues --- 0.06006 0.09204 0.09330 0.09681 0.12029 Eigenvalues --- 0.12774 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28083 0.30977 0.31627 Eigenvalues --- 0.32380 0.32408 0.32889 0.33338 0.35141 Eigenvalues --- 0.35142 0.35177 0.35215 0.37298 0.53660 Eigenvalues --- 0.56026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.17791662D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13420 0.01959 -0.33116 0.17738 Iteration 1 RMS(Cart)= 0.00223132 RMS(Int)= 0.00002007 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00001994 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R4 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R5 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R6 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R7 2.85784 -0.00008 -0.00055 0.00030 -0.00024 2.85760 R8 2.08515 0.00013 0.00077 -0.00023 0.00054 2.08569 R9 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R10 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R11 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R12 2.77189 0.00014 0.00015 0.00036 0.00049 2.77239 R13 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R14 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 A1 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A2 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A3 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A4 1.95406 -0.00001 -0.00041 -0.00036 -0.00068 1.95337 A5 1.93533 -0.00005 -0.00014 -0.00021 -0.00038 1.93495 A6 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A7 1.91821 0.00004 0.00074 -0.00017 0.00053 1.91875 A8 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A9 1.84931 -0.00001 0.00011 -0.00001 0.00011 1.84942 A10 1.95406 -0.00001 -0.00041 -0.00036 -0.00069 1.95337 A11 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A12 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A13 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A14 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93495 A15 1.84930 -0.00001 0.00011 -0.00001 0.00011 1.84942 A16 2.10202 0.00000 -0.00040 0.00000 -0.00036 2.10166 A17 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A18 2.10697 0.00015 0.00130 0.00015 0.00143 2.10840 A19 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A20 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A21 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 A22 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A23 2.10569 0.00013 0.00085 0.00041 0.00125 2.10695 A24 2.07008 -0.00012 -0.00068 -0.00026 -0.00095 2.06913 D1 0.52218 0.00001 0.00089 0.00099 0.00189 0.52407 D2 2.67149 0.00002 0.00143 0.00036 0.00181 2.67330 D3 -1.58853 -0.00001 0.00160 0.00039 0.00198 -1.58655 D4 -2.68975 0.00002 0.00242 0.00107 0.00349 -2.68626 D5 -0.54044 0.00003 0.00296 0.00043 0.00341 -0.53703 D6 1.48273 0.00000 0.00313 0.00046 0.00358 1.48631 D7 -0.03554 0.00003 0.00170 0.00006 0.00175 -0.03379 D8 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D9 -3.10537 0.00003 0.00022 0.00000 0.00021 -3.10516 D10 0.01632 0.00000 -0.00067 0.00021 -0.00046 0.01586 D11 -0.73162 -0.00005 -0.00230 -0.00138 -0.00369 -0.73531 D12 1.36767 -0.00003 -0.00265 -0.00091 -0.00355 1.36411 D13 -2.89059 -0.00001 -0.00236 -0.00072 -0.00309 -2.89368 D14 -2.89058 -0.00001 -0.00236 -0.00072 -0.00310 -2.89367 D15 -0.79129 0.00001 -0.00271 -0.00025 -0.00296 -0.79425 D16 1.23364 0.00003 -0.00242 -0.00007 -0.00250 1.23115 D17 1.36767 -0.00003 -0.00264 -0.00091 -0.00355 1.36411 D18 -2.81623 -0.00001 -0.00299 -0.00044 -0.00342 -2.81965 D19 -0.79129 0.00001 -0.00271 -0.00025 -0.00296 -0.79425 D20 0.52219 0.00001 0.00089 0.00099 0.00188 0.52407 D21 -2.68974 0.00002 0.00242 0.00106 0.00348 -2.68626 D22 -1.58852 -0.00001 0.00160 0.00038 0.00197 -1.58654 D23 1.48274 0.00000 0.00313 0.00045 0.00357 1.48631 D24 2.67150 0.00002 0.00143 0.00036 0.00180 2.67330 D25 -0.54042 0.00003 0.00296 0.00042 0.00339 -0.53703 D26 -0.03555 0.00003 0.00170 0.00006 0.00175 -0.03379 D27 3.08615 0.00000 0.00081 0.00027 0.00107 3.08723 D28 -3.10539 0.00003 0.00022 0.00000 0.00022 -3.10516 D29 0.01631 0.00000 -0.00067 0.00021 -0.00046 0.01586 D30 -0.23635 -0.00007 -0.00318 -0.00063 -0.00382 -0.24018 D31 2.92474 -0.00004 -0.00233 -0.00085 -0.00319 2.92155 D32 2.92473 -0.00004 -0.00233 -0.00085 -0.00318 2.92155 D33 -0.19736 -0.00001 -0.00149 -0.00106 -0.00255 -0.19991 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006463 0.001800 NO RMS Displacement 0.002232 0.001200 NO Predicted change in Energy=-1.695782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105697 1.423477 -0.092384 2 6 0 1.203443 0.736348 0.224933 3 6 0 1.203521 -0.736226 -0.224906 4 6 0 -0.105555 -1.423488 0.092387 5 6 0 -1.252139 -0.724007 0.118270 6 6 0 -1.252210 0.723879 -0.118290 7 1 0 -0.107926 2.502079 -0.234138 8 1 0 2.044904 1.267784 -0.235017 9 1 0 1.370252 -0.789173 -1.314655 10 1 0 -0.107676 -2.502090 0.234144 11 1 0 -2.202813 -1.221784 0.296190 12 1 0 -2.202931 1.221561 -0.296228 13 1 0 1.370151 0.789315 1.314684 14 1 0 2.045028 -1.267578 0.235056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512179 0.000000 3 C 2.529018 1.539750 0.000000 4 C 2.852954 2.529018 1.512178 0.000000 5 C 2.443438 2.859002 2.479554 1.343354 0.000000 6 C 1.343354 2.479554 2.859002 2.443438 1.467083 7 H 1.087880 2.246829 3.493794 3.939124 3.441082 8 H 2.160942 1.096373 2.173496 3.460435 3.868143 9 H 2.927147 2.173792 1.103701 2.135446 2.989056 10 H 3.939124 3.493794 2.246829 1.087880 2.117735 11 H 3.397983 3.929623 3.480003 2.116769 1.087759 12 H 2.116769 3.480003 3.929623 3.397983 2.204778 13 H 2.135446 1.103701 2.173794 2.927151 3.255450 14 H 3.460435 2.173497 1.096373 2.160942 3.343714 6 7 8 9 10 6 C 0.000000 7 H 2.117735 0.000000 8 H 3.343713 2.481564 0.000000 9 H 3.255445 3.766281 2.419059 0.000000 10 H 3.441082 5.026032 4.366425 2.741739 0.000000 11 H 2.204778 4.305457 4.952094 3.943192 2.456141 12 H 1.087759 2.456141 4.248527 4.224675 4.305457 13 H 2.989059 2.741737 1.756644 3.066765 3.766283 14 H 3.868144 4.366425 2.578571 1.756644 2.481564 11 12 13 14 11 H 0.000000 12 H 2.514139 0.000000 13 H 4.224680 3.943195 0.000000 14 H 4.248528 4.952094 2.419063 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 0.113728 -1.425030 -0.064251 2 6 0 -1.195373 -0.731688 0.239418 3 6 0 -1.195357 0.731714 -0.239419 4 6 0 0.113759 1.425028 0.064252 5 6 0 1.260300 0.726125 0.103957 6 6 0 1.260284 -0.726151 -0.103958 7 1 0 0.115892 -2.506222 -0.184674 8 1 0 -2.036862 -1.272054 -0.209954 9 1 0 -1.362074 0.763137 -1.330002 10 1 0 0.115945 2.506220 0.184678 11 1 0 2.211003 1.227261 0.272021 12 1 0 2.210976 -1.227308 -0.272022 13 1 0 -1.362094 -0.763111 1.330001 14 1 0 -2.036835 1.272098 0.209950 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548307 5.0408654 2.6736343 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 218.5575561952 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\LOG FILES FOR MO DIGRAM\EXERCISE2_DIENE_REOPTIMISATIONFORMOS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000000 -0.000001 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) = -233.418911808 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000053440 0.000003579 -0.000023554 2 6 0.000044806 -0.000043781 0.000053134 3 6 0.000044897 0.000043846 -0.000053157 4 6 -0.000053568 -0.000003494 0.000023591 5 6 0.000029965 -0.000091726 0.000009714 6 6 0.000029959 0.000091725 -0.000009706 7 1 0.000000071 0.000007434 0.000005678 8 1 -0.000007067 0.000006446 0.000005761 9 1 -0.000010193 0.000001079 0.000033699 10 1 0.000000109 -0.000007465 -0.000005750 11 1 -0.000004139 0.000007467 0.000002046 12 1 -0.000004148 -0.000007475 -0.000002019 13 1 -0.000010208 -0.000001210 -0.000033704 14 1 -0.000007043 -0.000006425 -0.000005733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091726 RMS 0.000031715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070383 RMS 0.000013948 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= -1.69D-06 DEPred=-1.70D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.3390D+00 4.7712D-02 Trust test= 9.96D-01 RLast= 1.59D-02 DXMaxT set to 7.96D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02230 0.02345 0.03814 0.04224 0.05462 Eigenvalues --- 0.05996 0.09005 0.09324 0.09580 0.12025 Eigenvalues --- 0.12291 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28063 0.30975 0.31658 Eigenvalues --- 0.32380 0.32889 0.32979 0.33234 0.35140 Eigenvalues --- 0.35141 0.35177 0.35216 0.38142 0.53655 Eigenvalues --- 0.55700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.64085136D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25564 -0.28693 0.01559 0.05162 -0.03591 Iteration 1 RMS(Cart)= 0.00076139 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R4 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R5 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R6 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.08569 -0.00004 -0.00002 -0.00008 -0.00010 2.08559 R9 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R10 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R11 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R12 2.77239 0.00007 0.00003 0.00018 0.00022 2.77261 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 A1 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A2 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A3 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A4 1.95337 0.00000 -0.00026 0.00002 -0.00026 1.95311 A5 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A6 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A7 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A8 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A9 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A10 1.95337 0.00000 -0.00026 0.00002 -0.00026 1.95311 A11 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A12 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A13 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A14 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A15 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A16 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A17 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A18 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A21 2.06913 -0.00001 -0.00002 -0.00004 -0.00006 2.06906 A22 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A23 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A24 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 D1 0.52407 0.00000 0.00095 0.00008 0.00102 0.52509 D2 2.67330 0.00001 0.00082 0.00023 0.00104 2.67434 D3 -1.58655 0.00000 0.00099 0.00020 0.00119 -1.58536 D4 -2.68626 0.00000 0.00101 -0.00007 0.00094 -2.68532 D5 -0.53703 0.00000 0.00088 0.00008 0.00096 -0.53608 D6 1.48631 0.00000 0.00105 0.00005 0.00111 1.48741 D7 -0.03379 0.00000 0.00009 -0.00005 0.00003 -0.03376 D8 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D9 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D10 0.01586 0.00000 -0.00001 0.00015 0.00014 0.01601 D11 -0.73531 -0.00001 -0.00141 -0.00011 -0.00151 -0.73682 D12 1.36411 -0.00001 -0.00146 -0.00019 -0.00165 1.36247 D13 -2.89368 0.00000 -0.00128 -0.00016 -0.00144 -2.89512 D14 -2.89367 0.00000 -0.00128 -0.00017 -0.00144 -2.89512 D15 -0.79425 0.00000 -0.00133 -0.00025 -0.00158 -0.79583 D16 1.23115 0.00000 -0.00115 -0.00022 -0.00137 1.22977 D17 1.36411 -0.00001 -0.00146 -0.00019 -0.00165 1.36247 D18 -2.81965 0.00000 -0.00150 -0.00027 -0.00178 -2.82142 D19 -0.79425 0.00000 -0.00133 -0.00025 -0.00158 -0.79583 D20 0.52407 0.00000 0.00095 0.00007 0.00102 0.52509 D21 -2.68626 0.00000 0.00101 -0.00007 0.00094 -2.68532 D22 -1.58654 0.00000 0.00099 0.00019 0.00118 -1.58536 D23 1.48631 0.00000 0.00105 0.00005 0.00110 1.48742 D24 2.67330 0.00001 0.00082 0.00022 0.00104 2.67434 D25 -0.53703 0.00000 0.00088 0.00008 0.00095 -0.53607 D26 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D27 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D28 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10505 D29 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D30 -0.24018 0.00000 -0.00066 0.00005 -0.00061 -0.24079 D31 2.92155 0.00000 -0.00064 -0.00001 -0.00064 2.92091 D32 2.92155 0.00000 -0.00064 -0.00001 -0.00064 2.92091 D33 -0.19991 0.00000 -0.00061 -0.00006 -0.00067 -0.20058 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002550 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-4.975837D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105565 1.423474 -0.092702 2 6 0 1.203396 0.736179 0.225343 3 6 0 1.203475 -0.736057 -0.225317 4 6 0 -0.105423 -1.423485 0.092704 5 6 0 -1.251990 -0.724008 0.118620 6 6 0 -1.252061 0.723881 -0.118639 7 1 0 -0.107653 2.502034 -0.234840 8 1 0 2.045216 1.267853 -0.233668 9 1 0 1.369286 -0.788313 -1.315187 10 1 0 -0.107404 -2.502044 0.234844 11 1 0 -2.202666 -1.221590 0.297083 12 1 0 -2.202785 1.221367 -0.297119 13 1 0 1.369184 0.788453 1.315216 14 1 0 2.045341 -1.267646 0.233708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858751 2.479464 1.343337 0.000000 6 C 1.343337 2.479465 2.858750 2.443486 1.467200 7 H 1.087887 2.246967 3.493476 3.939160 3.441190 8 H 2.161007 1.096371 2.173534 3.460500 3.868227 9 H 2.926031 2.173667 1.103649 2.135502 2.988482 10 H 3.939160 3.493476 2.246967 1.087887 2.117781 11 H 3.397959 3.929283 3.480006 2.116828 1.087760 12 H 2.116828 3.480006 3.929283 3.397959 2.204843 13 H 2.135502 1.103649 2.173668 2.926033 3.254218 14 H 3.460500 2.173535 1.096371 2.161007 3.343826 6 7 8 9 10 6 C 0.000000 7 H 2.117781 0.000000 8 H 3.343826 2.481542 0.000000 9 H 3.254216 3.764954 2.419583 0.000000 10 H 3.441190 5.026072 4.366394 2.742277 0.000000 11 H 2.204843 4.305507 4.952123 3.942840 2.456331 12 H 1.087760 2.456331 4.248729 4.223146 4.305507 13 H 2.988484 2.742276 1.756668 3.066791 3.764955 14 H 3.868227 4.366394 2.578215 1.756668 2.481542 11 12 13 14 11 H 0.000000 12 H 2.514182 0.000000 13 H 4.223148 3.942841 0.000000 14 H 4.248729 4.952123 2.419584 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 0.113659 -1.425044 -0.064320 2 6 0 -1.195268 -0.731477 0.239953 3 6 0 -1.195262 0.731486 -0.239953 4 6 0 0.113670 1.425043 0.064321 5 6 0 1.260199 0.726160 0.104181 6 6 0 1.260193 -0.726170 -0.104181 7 1 0 0.115690 -2.506222 -0.184938 8 1 0 -2.037112 -1.272146 -0.208381 9 1 0 -1.361061 0.762024 -1.330650 10 1 0 0.115709 2.506221 0.184940 11 1 0 2.210901 1.227147 0.272703 12 1 0 2.210891 -1.227164 -0.272703 13 1 0 -1.361068 -0.762015 1.330649 14 1 0 -2.037103 1.272162 0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547707 5.0411545 2.6739980 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 218.5609227479 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\LOG FILES FOR MO DIGRAM\EXERCISE2_DIENE_REOPTIMISATIONFORMOS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000000 -0.000003 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 -0.000016565 0.000000123 0.000000884 2 6 0.000018335 -0.000010436 0.000007151 3 6 0.000018312 0.000010459 -0.000007179 4 6 -0.000016570 -0.000000080 -0.000000838 5 6 0.000007715 -0.000016424 0.000001050 6 6 0.000007715 0.000016421 -0.000001029 7 1 -0.000001306 -0.000000267 0.000003125 8 1 -0.000005513 -0.000000647 0.000000995 9 1 -0.000001362 -0.000002017 0.000004182 10 1 -0.000001305 0.000000254 -0.000003160 11 1 -0.000001275 0.000001970 -0.000001830 12 1 -0.000001279 -0.000001978 0.000001822 13 1 -0.000001390 0.000001973 -0.000004190 14 1 -0.000005512 0.000000649 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018335 RMS 0.000007488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012372 RMS 0.000003209 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= -6.41D-08 DEPred=-4.98D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.10D-03 DXMaxT set to 7.96D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01963 Eigenvalues --- 0.02261 0.02346 0.03815 0.04202 0.05462 Eigenvalues --- 0.06011 0.08887 0.09322 0.09409 0.12022 Eigenvalues --- 0.12097 0.15938 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28046 0.30974 0.31351 Eigenvalues --- 0.32320 0.32380 0.32889 0.33385 0.35025 Eigenvalues --- 0.35141 0.35161 0.35177 0.35443 0.53654 Eigenvalues --- 0.54549 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: 1.07346 -0.08582 0.00869 -0.00352 0.00719 Iteration 1 RMS(Cart)= 0.00021046 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R4 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R5 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R6 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R7 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R8 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R9 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R10 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R11 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R12 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A2 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A3 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A4 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A5 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A6 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A7 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A8 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A9 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A10 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A11 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A12 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A15 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A16 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A17 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A18 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A21 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A22 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A23 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A24 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 D1 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D2 2.67434 0.00000 -0.00025 -0.00002 -0.00028 2.67406 D3 -1.58536 0.00000 -0.00032 -0.00002 -0.00034 -1.58570 D4 -2.68532 0.00000 -0.00029 0.00003 -0.00026 -2.68558 D5 -0.53608 0.00000 -0.00030 0.00002 -0.00027 -0.53635 D6 1.48741 0.00000 -0.00037 0.00002 -0.00034 1.48707 D7 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D8 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D9 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D10 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D11 -0.73682 0.00000 0.00037 0.00002 0.00039 -0.73643 D12 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D13 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D14 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D15 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79537 D16 1.22977 0.00000 0.00041 0.00005 0.00046 1.23023 D17 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D18 -2.82142 0.00000 0.00049 -0.00003 0.00046 -2.82096 D19 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79537 D20 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D21 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D22 -1.58536 0.00000 -0.00032 -0.00002 -0.00035 -1.58570 D23 1.48742 0.00000 -0.00037 0.00002 -0.00034 1.48707 D24 2.67434 0.00000 -0.00025 -0.00002 -0.00028 2.67406 D25 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D26 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D27 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D28 -3.10505 0.00000 0.00003 -0.00003 0.00000 -3.10504 D29 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D30 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D31 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D32 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D33 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.722520D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6676 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8645 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.4323 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9451 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.5317 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.9696 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5317 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.9451 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8645 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6676 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8079 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5486 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5486 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0856 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2281 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -90.8345 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8575 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7149 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 85.2225 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.9341 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8888 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9059 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.2169 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0637 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -165.8781 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8781 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.5975 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 70.4607 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 78.0637 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -161.6557 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -45.5975 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0856 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8574 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8344 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2226 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 153.2282 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -30.7148 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9342 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8888 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.906 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.7961 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3558 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3557 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.4924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105565 1.423474 -0.092702 2 6 0 1.203396 0.736179 0.225343 3 6 0 1.203475 -0.736057 -0.225317 4 6 0 -0.105423 -1.423485 0.092704 5 6 0 -1.251990 -0.724008 0.118620 6 6 0 -1.252061 0.723881 -0.118639 7 1 0 -0.107653 2.502034 -0.234840 8 1 0 2.045216 1.267853 -0.233668 9 1 0 1.369286 -0.788313 -1.315187 10 1 0 -0.107404 -2.502044 0.234844 11 1 0 -2.202666 -1.221590 0.297083 12 1 0 -2.202785 1.221367 -0.297119 13 1 0 1.369184 0.788453 1.315216 14 1 0 2.045341 -1.267646 0.233708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858751 2.479464 1.343337 0.000000 6 C 1.343337 2.479465 2.858750 2.443486 1.467200 7 H 1.087887 2.246967 3.493476 3.939160 3.441190 8 H 2.161007 1.096371 2.173534 3.460500 3.868227 9 H 2.926031 2.173667 1.103649 2.135502 2.988482 10 H 3.939160 3.493476 2.246967 1.087887 2.117781 11 H 3.397959 3.929283 3.480006 2.116828 1.087760 12 H 2.116828 3.480006 3.929283 3.397959 2.204843 13 H 2.135502 1.103649 2.173668 2.926033 3.254218 14 H 3.460500 2.173535 1.096371 2.161007 3.343826 6 7 8 9 10 6 C 0.000000 7 H 2.117781 0.000000 8 H 3.343826 2.481542 0.000000 9 H 3.254216 3.764954 2.419583 0.000000 10 H 3.441190 5.026072 4.366394 2.742277 0.000000 11 H 2.204843 4.305507 4.952123 3.942840 2.456331 12 H 1.087760 2.456331 4.248729 4.223146 4.305507 13 H 2.988484 2.742276 1.756668 3.066791 3.764955 14 H 3.868227 4.366394 2.578215 1.756668 2.481542 11 12 13 14 11 H 0.000000 12 H 2.514182 0.000000 13 H 4.223148 3.942841 0.000000 14 H 4.248729 4.952123 2.419584 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 0.113659 -1.425044 -0.064320 2 6 0 -1.195268 -0.731477 0.239953 3 6 0 -1.195262 0.731486 -0.239953 4 6 0 0.113670 1.425043 0.064321 5 6 0 1.260199 0.726160 0.104181 6 6 0 1.260193 -0.726170 -0.104181 7 1 0 0.115690 -2.506222 -0.184938 8 1 0 -2.037112 -1.272146 -0.208381 9 1 0 -1.361061 0.762024 -1.330650 10 1 0 0.115709 2.506221 0.184940 11 1 0 2.210901 1.227147 0.272703 12 1 0 2.210891 -1.227164 -0.272703 13 1 0 -1.361068 -0.762015 1.330649 14 1 0 -2.037103 1.272162 0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547707 5.0411545 2.6739980 ********************************************************************** 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 0.08742 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 0.48783 0.53098 0.55217 0.58234 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 1.25075 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 4.934231 0.371965 -0.028050 -0.039849 -0.032211 0.665112 2 C 0.371965 5.031065 0.372943 -0.028050 -0.027372 -0.035436 3 C -0.028050 0.372943 5.031065 0.371965 -0.035436 -0.027372 4 C -0.039849 -0.028050 0.371965 4.934231 0.665112 -0.032211 5 C -0.032211 -0.027372 -0.035436 0.665112 4.826546 0.435981 6 C 0.665112 -0.035436 -0.027372 -0.032211 0.435981 4.826546 7 H 0.361438 -0.051529 0.003777 0.000278 0.005068 -0.035830 8 H -0.029602 0.364904 -0.032908 0.003799 0.000777 0.003142 9 H 0.001472 -0.036899 0.359874 -0.041263 -0.007369 0.003809 10 H 0.000278 0.003777 -0.051529 0.361438 -0.035830 0.005068 11 H 0.005827 -0.000093 0.006482 -0.050021 0.361585 -0.047882 12 H -0.050021 0.006482 -0.000093 0.005827 -0.047882 0.361585 13 H -0.041263 0.359874 -0.036899 0.001472 0.003809 -0.007369 14 H 0.003799 -0.032908 0.364904 -0.029602 0.003142 0.000777 7 8 9 10 11 12 1 C 0.361438 -0.029602 0.001472 0.000278 0.005827 -0.050021 2 C -0.051529 0.364904 -0.036899 0.003777 -0.000093 0.006482 3 C 0.003777 -0.032908 0.359874 -0.051529 0.006482 -0.000093 4 C 0.000278 0.003799 -0.041263 0.361438 -0.050021 0.005827 5 C 0.005068 0.000777 -0.007369 -0.035830 0.361585 -0.047882 6 C -0.035830 0.003142 0.003809 0.005068 -0.047882 0.361585 7 H 0.600692 -0.004162 0.000035 0.000013 -0.000167 -0.008026 8 H -0.004162 0.599606 -0.006978 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006978 0.606489 0.002542 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002542 0.600692 -0.008026 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008026 0.614979 -0.005102 12 H -0.008026 -0.000148 0.000007 -0.000167 -0.005102 0.614979 13 H 0.002542 -0.037742 0.006698 0.000035 0.000007 -0.000178 14 H -0.000140 -0.000081 -0.037742 -0.004162 -0.000148 0.000009 13 14 1 C -0.041263 0.003799 2 C 0.359874 -0.032908 3 C -0.036899 0.364904 4 C 0.001472 -0.029602 5 C 0.003809 0.003142 6 C -0.007369 0.000777 7 H 0.002542 -0.000140 8 H -0.037742 -0.000081 9 H 0.006698 -0.037742 10 H 0.000035 -0.004162 11 H 0.000007 -0.000148 12 H -0.000178 0.000009 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.123125 2 C -0.298724 3 C -0.298724 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.126011 8 H 0.139525 9 H 0.149503 10 H 0.126011 11 H 0.122729 12 H 0.122729 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C -0.009696 3 C -0.009696 4 C 0.002886 5 C 0.006810 6 C 0.006810 Electronic spatial extent (au): = 508.2423 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= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8890 YYYY= -295.4451 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 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= 2.185609227479D+02 E-N=-9.769112885700D+02 KE= 2.310703019266D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d)|C6H8|EJR15|15-Dec- 2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=g rid=ultrafine||EXERCISE2_DIENE_REOPTIMISATIONFORMOS_b3lyp||0,1|C,-0.10 55654346,1.4234737526,-0.0927020032|C,1.2033960655,0.7361787741,0.2253 429662|C,1.2034745964,-0.7360567936,-0.2253169827|C,-0.1054228908,-1.4 234845831,0.0927044924|C,-1.2519898179,-0.7240082879,0.1186200999|C,-1 .2520609537,0.7238812333,-0.1186393144|H,-0.1076534098,2.5020335385,-0 .2348399001|H,2.0452160344,1.2678525525,-0.2336677048|H,1.369286354,-0 .7883131471,-1.3151869272|H,-0.1074039649,-2.5020443469,0.2348439298|H ,-2.2026663773,-1.2215897439,0.2970830519|H,-2.2027846158,1.2213665859 ,-0.2971192467|H,1.3691838721,0.7884529777,1.3152157196|H,2.0453405423 ,-1.2676455121,0.2337078193||Version=EM64W-G09RevD.01|State=1-A|HF=-23 3.4189119|RMSD=2.559e-009|RMSF=7.488e-006|Dipole=0.148516,0.0000077,0. 0000016|Quadrupole=1.1522426,0.8935233,-2.0457659,0.0000163,0.000047,- 0.3571362|PG=C01 [X(C6H8)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 4 minutes 0.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:01:35 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\LOG FILES FOR MO DIGRAM\EXERCISE2_DIENE_REOPTIMISATIONFORMOS_b3lyp.chk" ------------------------------------------ EXERCISE2_DIENE_REOPTIMISATIONFORMOS_b3lyp ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1055654346,1.4234737526,-0.0927020032 C,0,1.2033960655,0.7361787741,0.2253429662 C,0,1.2034745964,-0.7360567936,-0.2253169827 C,0,-0.1054228908,-1.4234845831,0.0927044924 C,0,-1.2519898179,-0.7240082879,0.1186200999 C,0,-1.2520609537,0.7238812333,-0.1186393144 H,0,-0.1076534098,2.5020335385,-0.2348399001 H,0,2.0452160344,1.2678525525,-0.2336677048 H,0,1.369286354,-0.7883131471,-1.3151869272 H,0,-0.1074039649,-2.5020443469,0.2348439298 H,0,-2.2026663773,-1.2215897439,0.2970830519 H,0,-2.2027846158,1.2213665859,-0.2971192467 H,0,1.3691838721,0.7884529777,1.3152157196 H,0,2.0453405423,-1.2676455121,0.2337078193 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5397 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1036 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3433 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.405 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6676 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8079 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.9048 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.8645 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 108.4323 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.9451 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 109.5317 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 105.9696 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9048 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.5317 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.9451 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.4323 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.8645 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.9696 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.4049 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 118.6676 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.8079 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7151 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.7261 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.5486 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7151 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7261 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.5486 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.0856 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 153.2281 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -90.8345 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -153.8575 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -30.7149 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 85.2225 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.9341 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 176.8888 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -177.9059 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.917 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -42.2169 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 78.0637 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -165.8781 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -165.8781 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.5975 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 70.4607 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 78.0637 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -161.6557 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) -45.5975 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 30.0856 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -153.8574 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -90.8344 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 85.2226 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 153.2282 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,10) -30.7148 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -1.9342 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 176.8888 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -177.906 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.917 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -13.7961 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 167.3558 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 167.3557 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -11.4924 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105565 1.423474 -0.092702 2 6 0 1.203396 0.736179 0.225343 3 6 0 1.203475 -0.736057 -0.225317 4 6 0 -0.105423 -1.423485 0.092704 5 6 0 -1.251990 -0.724008 0.118620 6 6 0 -1.252061 0.723881 -0.118639 7 1 0 -0.107653 2.502034 -0.234840 8 1 0 2.045216 1.267853 -0.233668 9 1 0 1.369286 -0.788313 -1.315187 10 1 0 -0.107404 -2.502044 0.234844 11 1 0 -2.202666 -1.221590 0.297083 12 1 0 -2.202785 1.221367 -0.297119 13 1 0 1.369184 0.788453 1.315216 14 1 0 2.045341 -1.267646 0.233708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512252 0.000000 3 C 2.528783 1.539666 0.000000 4 C 2.852989 2.528783 1.512252 0.000000 5 C 2.443486 2.858751 2.479464 1.343337 0.000000 6 C 1.343337 2.479465 2.858750 2.443486 1.467200 7 H 1.087887 2.246967 3.493476 3.939160 3.441190 8 H 2.161007 1.096371 2.173534 3.460500 3.868227 9 H 2.926031 2.173667 1.103649 2.135502 2.988482 10 H 3.939160 3.493476 2.246967 1.087887 2.117781 11 H 3.397959 3.929283 3.480006 2.116828 1.087760 12 H 2.116828 3.480006 3.929283 3.397959 2.204843 13 H 2.135502 1.103649 2.173668 2.926033 3.254218 14 H 3.460500 2.173535 1.096371 2.161007 3.343826 6 7 8 9 10 6 C 0.000000 7 H 2.117781 0.000000 8 H 3.343826 2.481542 0.000000 9 H 3.254216 3.764954 2.419583 0.000000 10 H 3.441190 5.026072 4.366394 2.742277 0.000000 11 H 2.204843 4.305507 4.952123 3.942840 2.456331 12 H 1.087760 2.456331 4.248729 4.223146 4.305507 13 H 2.988484 2.742276 1.756668 3.066791 3.764955 14 H 3.868227 4.366394 2.578215 1.756668 2.481542 11 12 13 14 11 H 0.000000 12 H 2.514182 0.000000 13 H 4.223148 3.942841 0.000000 14 H 4.248729 4.952123 2.419584 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 0.113659 -1.425044 -0.064320 2 6 0 -1.195268 -0.731477 0.239953 3 6 0 -1.195262 0.731486 -0.239953 4 6 0 0.113670 1.425043 0.064321 5 6 0 1.260199 0.726160 0.104181 6 6 0 1.260193 -0.726170 -0.104181 7 1 0 0.115690 -2.506222 -0.184938 8 1 0 -2.037112 -1.272146 -0.208381 9 1 0 -1.361061 0.762024 -1.330650 10 1 0 0.115709 2.506221 0.184940 11 1 0 2.210901 1.227147 0.272703 12 1 0 2.210891 -1.227164 -0.272703 13 1 0 -1.361068 -0.762015 1.330649 14 1 0 -2.037103 1.272162 0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547707 5.0411545 2.6739980 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 218.5609227479 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\LOG FILES FOR MO DIGRAM\EXERCISE2_DIENE_REOPTIMISATIONFORMOS_b3lyp.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=0.11D-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. 21 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= 4.10D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 234 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 -- -0.01710 0.08742 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 0.48783 0.53098 0.55217 0.58234 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 1.25075 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 4.934231 0.371965 -0.028050 -0.039849 -0.032211 0.665112 2 C 0.371965 5.031065 0.372943 -0.028050 -0.027372 -0.035436 3 C -0.028050 0.372943 5.031065 0.371965 -0.035436 -0.027372 4 C -0.039849 -0.028050 0.371965 4.934231 0.665112 -0.032211 5 C -0.032211 -0.027372 -0.035436 0.665112 4.826546 0.435981 6 C 0.665112 -0.035436 -0.027372 -0.032211 0.435981 4.826546 7 H 0.361438 -0.051529 0.003777 0.000278 0.005068 -0.035830 8 H -0.029602 0.364904 -0.032908 0.003799 0.000777 0.003142 9 H 0.001472 -0.036899 0.359874 -0.041263 -0.007369 0.003809 10 H 0.000278 0.003777 -0.051529 0.361438 -0.035830 0.005068 11 H 0.005827 -0.000093 0.006482 -0.050021 0.361585 -0.047882 12 H -0.050021 0.006482 -0.000093 0.005827 -0.047882 0.361585 13 H -0.041263 0.359874 -0.036899 0.001472 0.003809 -0.007369 14 H 0.003799 -0.032908 0.364904 -0.029602 0.003142 0.000777 7 8 9 10 11 12 1 C 0.361438 -0.029602 0.001472 0.000278 0.005827 -0.050021 2 C -0.051529 0.364904 -0.036899 0.003777 -0.000093 0.006482 3 C 0.003777 -0.032908 0.359874 -0.051529 0.006482 -0.000093 4 C 0.000278 0.003799 -0.041263 0.361438 -0.050021 0.005827 5 C 0.005068 0.000777 -0.007369 -0.035830 0.361585 -0.047882 6 C -0.035830 0.003142 0.003809 0.005068 -0.047882 0.361585 7 H 0.600692 -0.004162 0.000035 0.000013 -0.000167 -0.008026 8 H -0.004162 0.599606 -0.006978 -0.000140 0.000009 -0.000148 9 H 0.000035 -0.006978 0.606489 0.002542 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002542 0.600692 -0.008026 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008026 0.614979 -0.005102 12 H -0.008026 -0.000148 0.000007 -0.000167 -0.005102 0.614979 13 H 0.002542 -0.037742 0.006698 0.000035 0.000007 -0.000178 14 H -0.000140 -0.000081 -0.037742 -0.004162 -0.000148 0.000009 13 14 1 C -0.041263 0.003799 2 C 0.359874 -0.032908 3 C -0.036899 0.364904 4 C 0.001472 -0.029602 5 C 0.003809 0.003142 6 C -0.007369 0.000777 7 H 0.002542 -0.000140 8 H -0.037742 -0.000081 9 H 0.006698 -0.037742 10 H 0.000035 -0.004162 11 H 0.000007 -0.000148 12 H -0.000178 0.000009 13 H 0.606489 -0.006978 14 H -0.006978 0.599606 Mulliken charges: 1 1 C -0.123125 2 C -0.298724 3 C -0.298724 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.126011 8 H 0.139525 9 H 0.149503 10 H 0.126011 11 H 0.122729 12 H 0.122729 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002886 2 C -0.009696 3 C -0.009697 4 C 0.002886 5 C 0.006810 6 C 0.006810 APT charges: 1 1 C -0.029413 2 C 0.103924 3 C 0.103924 4 C -0.029413 5 C 0.000927 6 C 0.000927 7 H -0.002467 8 H -0.031001 9 H -0.043327 10 H -0.002467 11 H 0.001357 12 H 0.001357 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 -0.031880 2 C 0.029596 3 C 0.029596 4 C -0.031880 5 C 0.002284 6 C 0.002284 Electronic spatial extent (au): = 508.2423 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= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8890 YYYY= -295.4451 ZZZZ= -60.8317 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 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= 2.185609227479D+02 E-N=-9.769112871989D+02 KE= 2.310703015507D+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 --- -12.5882 -7.8217 -4.9420 -0.0007 -0.0005 0.0003 Low frequencies --- 189.1870 300.9956 480.9317 Diagonal vibrational polarizability: 0.9949524 1.1421419 3.9889859 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 -- 189.1870 300.9952 480.9317 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 -0.05 0.00 0.00 0.18 0.09 -0.05 0.05 2 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 0.13 0.13 -0.07 3 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 -0.13 0.13 -0.07 4 6 -0.02 -0.01 0.05 0.00 0.00 0.18 -0.09 -0.05 0.05 5 6 -0.02 -0.01 0.09 0.02 0.03 -0.13 -0.11 -0.11 -0.04 6 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 0.11 -0.11 -0.04 7 1 -0.06 0.03 -0.17 0.05 -0.03 0.45 -0.04 -0.08 0.34 8 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 9 1 0.29 -0.28 -0.18 0.34 -0.08 -0.09 -0.31 0.33 -0.03 10 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 0.04 -0.08 0.34 11 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 -0.17 -0.06 0.15 12 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 0.17 -0.06 0.15 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 -- 519.3749 572.5835 674.7482 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 2 6 0.01 0.02 -0.01 -0.19 0.06 0.03 0.02 0.04 0.01 3 6 0.01 -0.02 0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 4 6 -0.03 0.00 0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 5 6 0.00 0.02 -0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 6 6 0.00 -0.02 0.17 0.21 0.03 0.03 0.05 -0.04 0.02 7 1 -0.01 -0.02 0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 8 1 -0.13 0.05 0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 9 1 0.31 -0.07 -0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 10 1 -0.01 0.02 -0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 11 1 0.04 0.08 -0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 12 1 0.04 -0.08 0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 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 -- 765.2535 781.6815 858.7735 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 2 6 0.01 0.03 0.09 0.00 0.01 -0.03 0.20 0.16 -0.06 3 6 -0.01 0.03 0.09 0.00 -0.01 0.03 0.20 -0.16 0.06 4 6 -0.02 0.05 -0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 5 6 -0.09 -0.06 -0.02 -0.01 -0.04 0.13 -0.08 -0.02 -0.04 6 6 0.09 -0.06 -0.02 -0.01 0.04 -0.13 -0.08 0.02 0.04 7 1 -0.07 0.02 0.16 0.07 -0.02 0.62 -0.31 0.15 -0.06 8 1 0.13 0.16 -0.31 -0.03 0.01 0.04 0.25 0.29 -0.30 9 1 0.22 -0.42 0.03 0.10 0.00 0.01 -0.05 -0.04 0.10 10 1 0.07 0.02 0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 11 1 -0.13 -0.06 0.23 0.02 0.03 -0.26 -0.14 0.04 0.05 12 1 0.13 -0.06 0.23 0.02 -0.03 0.26 -0.14 -0.04 -0.05 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 -- 938.2279 971.2252 972.5733 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 -0.08 0.14 0.03 -0.05 -0.09 0.00 -0.01 -0.03 -0.07 2 6 0.15 -0.05 -0.03 -0.03 0.09 -0.04 0.03 0.02 0.00 3 6 -0.15 -0.05 -0.03 -0.03 -0.09 0.04 -0.03 0.02 0.00 4 6 0.08 0.14 0.03 -0.05 0.09 0.00 0.01 -0.03 -0.07 5 6 0.05 -0.04 0.02 0.12 0.20 0.06 0.02 0.01 0.08 6 6 -0.05 -0.04 0.02 0.12 -0.20 -0.06 -0.02 0.01 0.08 7 1 -0.23 0.15 0.05 -0.42 -0.11 0.11 0.06 -0.09 0.43 8 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 0.01 0.08 -0.05 9 1 -0.13 -0.16 -0.03 -0.05 -0.12 0.04 -0.02 -0.08 -0.01 10 1 0.23 0.15 0.05 -0.42 0.11 -0.11 -0.06 -0.09 0.43 11 1 0.18 -0.24 -0.08 0.04 0.38 0.05 0.07 0.12 -0.51 12 1 -0.18 -0.24 -0.08 0.04 -0.38 -0.05 -0.07 0.12 -0.51 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 -- 989.2773 1012.6113 1053.4390 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 -0.01 0.05 0.01 -0.17 0.01 -0.01 -0.01 -0.10 2 6 0.00 0.02 0.01 0.17 0.09 0.03 0.02 -0.01 0.18 3 6 0.00 -0.02 -0.01 -0.17 0.09 0.03 0.02 0.01 -0.18 4 6 0.01 0.01 -0.05 -0.01 -0.17 0.01 -0.01 0.01 0.10 5 6 -0.01 -0.02 0.08 0.17 0.09 -0.02 0.01 0.02 0.00 6 6 -0.01 0.02 -0.08 -0.17 0.09 -0.02 0.01 -0.02 0.00 7 1 -0.04 0.04 -0.39 0.00 -0.14 -0.21 -0.02 -0.04 0.14 8 1 0.01 0.03 -0.02 0.26 0.19 -0.26 0.28 -0.02 -0.29 9 1 -0.06 -0.04 0.00 0.09 -0.21 -0.02 -0.48 0.12 -0.09 10 1 -0.04 -0.04 0.39 0.00 -0.14 -0.21 -0.02 0.04 -0.14 11 1 0.07 0.05 -0.56 0.14 0.04 0.30 0.04 0.01 -0.14 12 1 0.07 -0.05 0.56 -0.14 0.04 0.30 0.04 -0.01 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 -0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 6 0.06 -0.13 0.01 0.01 -0.02 0.02 -0.01 0.01 -0.05 3 6 0.06 0.13 -0.01 0.01 0.02 -0.02 0.01 0.01 -0.05 4 6 -0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 5 6 -0.01 0.06 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 6 6 -0.01 -0.06 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 7 1 -0.16 0.05 -0.04 0.42 0.02 -0.04 -0.13 0.01 -0.07 8 1 0.18 -0.38 0.09 -0.16 0.30 -0.04 -0.20 0.23 0.05 9 1 0.21 0.26 -0.04 -0.05 -0.01 -0.01 -0.37 -0.47 0.00 10 1 -0.16 -0.05 0.04 0.42 -0.02 0.04 0.13 0.01 -0.07 11 1 -0.16 0.34 -0.04 -0.22 0.39 0.03 -0.04 0.07 -0.05 12 1 -0.16 -0.34 0.04 -0.22 -0.39 -0.03 0.04 0.07 -0.05 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 -- 1213.4663 1280.9256 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 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 2 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 3 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 4 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 5 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 6 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 7 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 0.33 0.00 -0.04 8 1 0.05 -0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 9 1 0.05 0.07 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 10 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 -0.04 11 1 -0.21 0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 0.03 12 1 0.21 0.37 0.05 0.13 0.19 0.00 0.16 0.30 0.03 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 -- 1379.4019 1418.5324 1456.0627 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 0.03 -0.03 0.01 0.09 -0.04 -0.02 -0.10 0.04 0.02 2 6 -0.05 0.14 0.03 -0.10 0.06 0.00 0.01 0.00 0.00 3 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 0.01 0.00 0.00 4 6 0.03 0.03 -0.01 -0.09 -0.04 -0.02 -0.10 -0.04 -0.02 5 6 -0.02 0.01 0.00 -0.01 0.06 0.01 0.01 0.14 0.02 6 6 -0.02 -0.01 0.00 0.01 0.06 0.01 0.01 -0.14 -0.02 7 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 0.49 0.05 -0.06 8 1 0.12 -0.10 0.00 0.16 -0.36 0.03 0.08 -0.04 -0.06 9 1 0.26 0.59 -0.05 -0.12 -0.13 0.03 0.10 -0.01 0.00 10 1 0.13 0.02 0.02 0.30 -0.06 0.03 0.49 -0.05 0.06 11 1 -0.06 0.08 0.02 0.22 -0.38 -0.03 0.28 -0.35 -0.03 12 1 -0.06 -0.08 -0.02 -0.22 -0.38 -0.03 0.28 0.35 0.03 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 -- 1499.0528 1510.5903 1659.4708 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 -0.03 2 6 0.04 0.03 -0.03 0.05 0.03 -0.03 -0.03 -0.03 0.02 3 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 -0.03 0.03 -0.02 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 0.03 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.28 0.01 6 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 -0.01 7 1 0.01 0.00 0.00 0.06 0.01 -0.01 -0.24 0.19 0.07 8 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 -0.21 0.19 0.08 9 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 -0.10 -0.03 0.01 10 1 -0.01 0.00 0.00 0.06 -0.01 0.01 -0.24 -0.19 -0.07 11 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 -0.04 -0.17 -0.04 12 1 -0.01 -0.03 0.00 0.02 0.02 0.01 -0.04 0.17 0.04 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 -- 1724.2958 2979.8676 2991.0247 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8653 63.0663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.01 0.00 -0.01 0.00 0.05 -0.02 -0.01 0.05 3 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 0.02 -0.01 0.05 4 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.12 -0.03 -0.11 0.04 0.03 0.04 0.13 0.08 0.09 9 1 -0.07 0.01 0.01 0.10 -0.02 0.69 -0.09 0.01 -0.68 10 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 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 -- 3075.6365 3075.9607 3166.1219 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9964 0.2023 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 0.00 0.04 0.00 2 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 3 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 7 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 -0.05 8 1 0.52 0.33 0.29 0.54 0.35 0.29 -0.02 -0.01 -0.01 9 1 0.03 -0.01 0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 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 -- 3173.2062 3187.6907 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3287 58.2537 23.5385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 5 6 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 6 6 -0.03 0.02 0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 7 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 8 1 0.03 0.02 0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 0.40 0.05 11 1 0.35 0.19 0.06 0.38 0.19 0.07 0.50 0.27 0.09 12 1 0.35 -0.19 -0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 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 -- 357.03721 358.00157 674.92243 X 1.00000 -0.00002 0.00000 Y 0.00002 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 5.04115 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: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.37 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.61 2480.87 4287.36 4303.41 4425.15 4425.62 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 0.328045D-43 -43.484067 -100.125763 Total V=0 0.994794D+13 12.997733 29.928386 Vib (Bot) 0.110805D-55 -55.955439 -128.842159 Vib (Bot) 1 0.105821D+01 0.024571 0.056578 Vib (Bot) 2 0.631472D+00 -0.199646 -0.459701 Vib (Bot) 3 0.347477D+00 -0.459073 -1.057056 Vib (Bot) 4 0.310963D+00 -0.507291 -1.168081 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336017D+01 0.526361 1.211990 Vib (V=0) 1 0.167039D+01 0.222817 0.513056 Vib (V=0) 2 0.130545D+01 0.115762 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 5.021773 11.563059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016593 0.000000104 0.000000884 2 6 0.000018321 -0.000010427 0.000007149 3 6 0.000018297 0.000010450 -0.000007177 4 6 -0.000016598 -0.000000062 -0.000000838 5 6 0.000007746 -0.000016418 0.000001044 6 6 0.000007745 0.000016415 -0.000001023 7 1 -0.000001303 -0.000000266 0.000003125 8 1 -0.000005508 -0.000000646 0.000000994 9 1 -0.000001358 -0.000002015 0.000004180 10 1 -0.000001302 0.000000254 -0.000003159 11 1 -0.000001276 0.000001969 -0.000001828 12 1 -0.000001280 -0.000001978 0.000001821 13 1 -0.000001385 0.000001971 -0.000004187 14 1 -0.000005507 0.000000648 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018321 RMS 0.000007489 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012365 RMS 0.000003210 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= 76.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018527 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 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R5 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R6 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R9 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R10 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A2 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A3 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A4 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A7 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A8 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A9 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A10 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A11 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A12 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A15 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A16 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A17 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A18 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A21 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A22 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A23 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A24 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 D1 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D2 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D3 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D4 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D5 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D6 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D7 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D8 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D9 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D10 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D11 -0.73682 0.00000 0.00000 0.00034 0.00034 -0.73648 D12 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D13 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D14 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D15 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D16 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D17 1.36247 0.00000 0.00000 0.00036 0.00036 1.36283 D18 -2.82142 0.00000 0.00000 0.00039 0.00039 -2.82103 D19 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D20 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D21 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D22 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D23 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D24 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D25 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D26 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D27 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D28 -3.10505 0.00000 0.00000 0.00000 0.00000 -3.10504 D29 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D30 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D31 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D32 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D33 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-4.598907D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6676 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8079 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8645 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.4323 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.9451 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.5317 -DE/DX = 0.0 ! ! A9 A(8,2,13) 105.9696 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9048 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5317 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.9451 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.8645 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.9696 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4049 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6676 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8079 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5486 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5486 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0856 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2281 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -90.8345 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8575 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7149 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 85.2225 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.9341 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8888 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9059 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.2169 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0637 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -165.8781 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8781 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.5975 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 70.4607 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 78.0637 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -161.6557 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -45.5975 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0856 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8574 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8344 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2226 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 153.2282 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -30.7148 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.9342 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8888 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.906 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.7961 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3558 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3557 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.4924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RB3LYP|6-31G(d)|C6H8|EJR15|15-Dec- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||EXERCISE2_DIENE_REOPTIMISATIONFORMOS_b3lyp||0,1|C,-0.105565434 6,1.4234737526,-0.0927020032|C,1.2033960655,0.7361787741,0.2253429662| C,1.2034745964,-0.7360567936,-0.2253169827|C,-0.1054228908,-1.42348458 31,0.0927044924|C,-1.2519898179,-0.7240082879,0.1186200999|C,-1.252060 9537,0.7238812333,-0.1186393144|H,-0.1076534098,2.5020335385,-0.234839 9001|H,2.0452160344,1.2678525525,-0.2336677048|H,1.369286354,-0.788313 1471,-1.3151869272|H,-0.1074039649,-2.5020443469,0.2348439298|H,-2.202 6663773,-1.2215897439,0.2970830519|H,-2.2027846158,1.2213665859,-0.297 1192467|H,1.3691838721,0.7884529777,1.3152157196|H,2.0453405423,-1.267 6455121,0.2337078193||Version=EM64W-G09RevD.01|State=1-A|HF=-233.41891 19|RMSD=1.148e-009|RMSF=7.489e-006|ZeroPoint=0.1227953|Thermal=0.12797 37|Dipole=0.1485158,0.0000077,0.0000016|DipoleDeriv=0.0873563,0.028790 7,0.0560502,-0.0292496,-0.010417,-0.0523388,0.1137654,0.0562346,-0.165 1786,0.0815653,0.0751833,-0.0301465,0.0567087,0.0242076,-0.0014615,-0. 0380599,-0.0357247,0.2059981,0.081578,-0.075177,0.0301445,-0.0567031,0 .0241943,-0.0014595,0.0380613,-0.0357223,0.2059989,0.0873591,-0.028781 6,-0.0560402,0.0292606,-0.0104172,-0.0523445,-0.1137662,0.0562217,-0.1 651816,0.0243545,0.233948,-0.0329775,0.0641731,0.0983323,-0.0341512,-0 .0340261,-0.0891654,-0.1199046,0.0243836,-0.233954,0.0329836,-0.06418, 0.0983019,-0.034149,0.0340374,-0.0891668,-0.1199034,0.0217127,0.010497 ,-0.0103296,0.018278,-0.1390171,0.032716,-0.023319,0.0386539,0.1099029 ,-0.098501,-0.0832987,0.0476829,-0.0800342,-0.0190512,0.031741,0.07998 53,0.0478231,0.0245491,-0.0132748,0.0292706,0.0341967,-0.0662646,0.050 2656,-0.0019365,0.0791602,-0.0556561,-0.1669709,0.021715,-0.0104814,0. 0103246,-0.0182623,-0.1390199,0.0327169,0.0233135,0.0386565,0.1099035, -0.1032214,-0.0799303,0.0326509,-0.0712072,-0.0043146,0.0254352,0.0292 662,0.0378478,0.1116067,-0.1032356,0.0799196,-0.0326574,0.0711968,-0.0 042993,0.0254332,-0.0292737,0.0378462,0.1116056,-0.0132765,-0.0292761, -0.034194,0.0662582,0.0502694,-0.0019391,-0.079152,-0.0556648,-0.16697 29,-0.0985154,0.0832898,-0.0476882,0.0800257,-0.0190347,0.0317376,-0.0 799922,0.0478164,0.0245471|Polar=69.1999763,0.0000276,69.1250903,0.000 4338,-2.2712812,34.8186595|PG=C01 [X(C6H8)]|NImag=0||0.69173855,0.1395 0213,0.70609392,0.05701463,-0.06442695,0.15534000,-0.17536314,0.045561 25,-0.02340746,0.54168431,0.04747463,-0.11600006,0.01779670,0.04831565 ,0.47860261,-0.02093749,0.01124579,-0.07596138,-0.02822141,-0.01865305 ,0.53414001,0.00225424,0.02904738,0.00599095,-0.08188026,-0.00031779,0 .00312054,0.54169325,0.00809265,-0.02117308,-0.00145406,0.00032749,-0. 17121536,-0.03354783,-0.04830908,0.47859281,0.00186041,0.00972122,0.00 620048,-0.00311703,-0.03354818,-0.09040115,0.02822353,-0.01865126,0.53 414091,-0.00917074,-0.00751658,0.00414259,0.00225814,-0.00809027,-0.00 186147,-0.17535451,-0.04748092,0.02093456,0.69176884,0.00751555,0.0008 6816,0.00127026,-0.02904517,-0.02117685,0.00972052,-0.04556745,-0.1160 0946,0.01124713,-0.13950246,0.70606554,-0.00414287,0.00126970,-0.00000 470,-0.00599088,-0.00145480,0.00620034,0.02340387,0.01779826,-0.075960 57,-0.05699809,-0.06443598,0.15533805,0.01112487,-0.02561588,0.0014793 7,-0.00134728,0.00267163,0.00238878,-0.03340793,0.01075271,0.00615964, -0.40998957,0.18486957,0.01567347,0.81298244,-0.02958908,-0.03524698,0 .00684559,0.00433682,0.00116580,-0.00049611,-0.00673751,0.01438052,0.0 0069387,0.16903959,-0.21810056,-0.00074810,-0.06285451,0.61325667,0.00 268532,0.00186519,0.00727245,0.00137922,-0.00227132,-0.00683428,0.0108 3372,-0.00343879,0.00335230,0.01280938,0.00283849,-0.05455025,-0.06167 114,-0.06844997,0.14343098,-0.40995319,-0.18488908,-0.01568012,-0.0334 0721,-0.01075750,-0.00616039,-0.00134650,-0.00267183,-0.00238863,0.011 11936,0.02562054,-0.00148002,-0.11076479,0.01522493,-0.00318886,0.8129 6741,-0.16905902,-0.21813645,-0.00075298,0.00673265,0.01438011,0.00069 340,-0.00433707,0.00116507,-0.00049642,0.02959364,-0.03524138,0.006845 97,-0.01521303,-0.23397632,0.03240537,0.06287595,0.61326950,-0.0128163 5,0.00283364,-0.05455075,-0.01083405,-0.00344008,0.00335199,-0.0013788 9,-0.00227153,-0.00683436,-0.00268545,0.00186540,0.00727237,0.00318482 ,0.03240593,-0.06724789,0.06169041,-0.06844235,0.14343319,-0.05660650, 0.00349529,-0.00462291,0.00277627,0.02591313,-0.00123392,-0.00479775,0 .00084914,-0.00289797,-0.00057248,-0.00052475,0.00031044,-0.00412006,- 0.00084711,-0.00163104,0.00359115,-0.03001651,0.00370255,0.05702510,-0 .00094484,-0.33095184,0.03935859,-0.00211195,-0.00852409,0.00034261,0. 00235058,0.00082289,0.00166876,0.00002037,0.00078834,-0.00023504,-0.00 369776,0.00123086,0.00127986,0.00297212,-0.01342260,0.00304402,0.00071 934,0.35059373,-0.00613761,0.03972979,-0.03971701,0.00321942,0.0046363 1,0.00275194,-0.00017227,0.00133309,0.00084041,-0.00109679,0.00031660, -0.00088223,-0.00175291,0.00071846,0.01107689,0.00110307,0.00026583,0. 00555882,0.00427733,-0.04367120,0.02830284,-0.02339859,-0.01511582,0.0 1199457,-0.19922803,-0.09512515,0.08585335,0.00156754,0.00078891,-0.00 085405,0.00066607,0.00003997,0.00022952,0.00059085,0.00076970,0.000437 09,-0.00305070,0.00459585,-0.00082181,0.00134045,0.00021700,-0.0005035 8,0.21780496,0.01341294,0.00909572,-0.00874567,-0.09578650,-0.10897461 ,0.05360914,-0.02588626,-0.01610311,0.01276991,0.00314149,-0.00563293, -0.00240268,-0.00022730,-0.00028711,-0.00045125,0.00289473,-0.00193499 ,0.00091337,-0.00054399,0.00089881,-0.00014371,0.10283330,0.12013761,- 0.00962644,-0.00436335,0.00293693,0.08741272,0.05447262,-0.09601291,-0 .00990548,-0.00681398,0.00334687,0.00038726,-0.00269100,-0.00007549,0. 00000367,-0.00047719,0.00021892,-0.00036507,0.00141508,0.00014549,0.00 071378,-0.00028302,0.00043922,-0.09307019,-0.05758207,0.10285662,0.000 31313,0.00007027,-0.00076436,-0.00006768,-0.00041982,-0.00011360,-0.05 156389,0.00420497,0.03658652,-0.01019461,0.00100607,0.03014736,-0.0014 2987,-0.00258407,0.00070301,0.00057766,-0.00095892,0.00102643,0.000115 98,0.00001362,0.00001623,0.00051397,-0.00030387,-0.00070824,0.05719908 ,-0.00138576,0.00176802,0.00052841,0.00203800,-0.00219834,-0.03335275, 0.00191132,-0.04905278,-0.00600111,-0.00287391,0.00218771,0.01407180,- 0.00057719,-0.00019675,0.00023046,0.00088780,-0.00009896,0.00201991,0. 00021267,-0.00011238,-0.00085196,-0.00002926,0.00210040,0.00026233,0.0 0177838,0.05251438,0.00136663,0.00015352,-0.00041216,0.00004392,-0.001 47856,-0.01017244,0.02925525,-0.01154010,-0.28291043,0.00881159,0.0023 1422,-0.00476624,-0.00204685,0.00395277,0.00067165,-0.00080958,-0.0025 6325,0.00026462,0.00014453,-0.00012451,-0.00009821,-0.00063170,0.00002 714,0.00116363,-0.03821801,0.01188089,0.31086062,-0.00057254,0.0005246 0,-0.00031041,-0.00479747,-0.00084973,0.00289770,0.00277873,-0.0259120 5,0.00123392,-0.05660645,-0.00346816,0.00461859,0.00358850,0.03001822, -0.00370293,-0.00412059,0.00084656,0.00163062,0.00036269,-0.00000455,- 0.00021988,0.00006284,-0.00166158,-0.00059426,-0.00035458,-0.00015037, 0.00080416,0.05702540,-0.00002050,0.00078839,-0.00023507,-0.00235118,0 .00082257,0.00166901,0.00211309,-0.00852649,0.00034279,0.00097198,-0.3 3095204,0.03935950,-0.00297045,-0.01341985,0.00304361,0.00369719,0.001 23132,0.00128011,0.00000460,-0.00011135,-0.00017295,0.00011063,-0.0007 0536,-0.00027614,-0.00062038,-0.00057841,0.00017548,-0.00074836,0.3505 9350,0.00109675,0.00031672,-0.00088221,0.00017204,0.00133308,0.0008404 5,-0.00321988,0.00463552,0.00275191,0.00613324,0.03973080,-0.03971690, -0.00110311,0.00026627,0.00555873,0.00175255,0.00071866,0.01107695,0.0 0021993,-0.00017292,-0.00157822,-0.00003150,0.00064883,0.00046490,-0.0 0028787,-0.00097458,-0.00063745,-0.00427236,-0.04367210,0.02830279,0.0 0080234,0.00065749,0.00015942,0.00048016,0.00047161,0.00008857,-0.0011 1121,0.00429435,0.00009102,-0.02164099,-0.01532900,0.00561801,-0.26825 829,-0.11053589,0.04086852,0.00350602,0.00260548,-0.00068305,0.0001017 4,0.00016782,0.00012993,-0.00000079,-0.00009748,-0.00000080,-0.0004879 0,-0.00017879,0.00015768,0.00107543,0.00021164,-0.00081738,0.28593213, 0.00235297,-0.00546883,0.00161357,0.00052339,-0.00011777,0.00018474,0. 00251682,-0.00160931,0.00181922,0.01707991,0.01180857,-0.00346353,-0.1 1201415,-0.11691263,0.02578005,-0.02865769,-0.00986158,0.00423454,-0.0 0144133,-0.00088382,-0.00061719,-0.00010522,0.00017813,0.00002202,-0.0 0022768,-0.00015566,-0.00000247,-0.00036743,0.00095496,-0.00121748,0.1 1886271,0.12050292,-0.00048623,0.00172010,0.00081475,0.00058680,0.0000 6173,-0.00047771,0.00189900,0.00090217,0.01213959,0.00067733,0.0003121 7,0.00380616,0.04067269,0.02608826,-0.04472459,0.00416317,0.00034879,0 .00136502,0.00026714,0.00008663,0.00037302,0.00004105,0.00014796,-0.00 000364,-0.00245727,-0.00119861,0.00016482,-0.00095975,-0.00119322,-0.0 0689497,-0.04585631,-0.02772526,0.03421756,-0.02164071,0.01532561,-0.0 0561812,-0.00111048,-0.00429431,-0.00009145,0.00048028,-0.00047155,-0. 00008858,0.00080264,-0.00065689,-0.00015958,0.00350345,-0.00260414,0.0 0068266,-0.26827934,0.11052012,-0.04087513,0.00107538,-0.00021160,0.00 081765,-0.00099297,0.00044476,-0.00035733,-0.00001855,0.00005070,0.000 04215,0.00010162,-0.00016772,-0.00012988,0.00061295,0.00063426,0.00007 087,0.28595452,-0.01708324,0.01180839,-0.00346440,-0.00251680,-0.00161 001,0.00181915,-0.00052333,-0.00011787,0.00018473,-0.00235237,-0.00546 914,0.00161351,0.02865897,-0.00985893,0.00423512,0.11199839,-0.1168901 4,0.02577792,0.00036746,0.00095498,-0.00121739,-0.00094682,0.00050597, -0.00017499,0.00010322,0.00005037,-0.00004702,0.00144144,-0.00088369,- 0.00061718,-0.00063429,0.00100864,-0.00040626,-0.11884548,0.12047890,- 0.00067784,0.00031239,0.00380603,-0.00189933,0.00090188,0.01213956,-0. 00058679,0.00006166,-0.00047772,0.00048606,0.00172014,0.00081476,-0.00 416315,0.00034833,0.00136495,-0.04067933,0.02608610,-0.04472605,0.0009 6002,-0.00119311,-0.00689494,-0.00134230,0.00098993,-0.00031760,-0.000 03931,-0.00013453,0.00001197,-0.00026715,0.00008660,0.00037302,-0.0000 7081,-0.00040626,-0.00047441,0.04586362,-0.02772273,0.03421921,-0.0101 9413,-0.00100739,-0.03014888,-0.05156213,-0.00420505,-0.03658194,-0.00 006753,0.00042007,0.00011717,0.00031300,-0.00007042,0.00076432,0.00057 766,0.00095903,-0.00102663,-0.00143021,0.00258388,-0.00070308,-0.00035 465,0.00062040,0.00028798,0.00413690,0.00131801,0.02592111,0.00125957, 0.00074503,-0.00003125,0.00011600,-0.00001360,-0.00001614,-0.00001853, -0.00010323,0.00003932,-0.00048798,0.00022764,0.00245738,0.05719812,0. 00287237,0.00218792,0.01406878,-0.00191148,-0.04905347,-0.00600508,-0. 00203721,-0.00219847,-0.03335275,0.00138560,0.00176815,0.00052851,-0.0 0088777,-0.00009897,0.00201979,0.00057707,-0.00019642,0.00023041,0.000 15040,-0.00057833,-0.00097455,0.00242869,0.00070196,0.01615512,-0.0007 4415,-0.00692917,-0.00263276,-0.00021264,-0.00011240,-0.00085196,-0.00 005070,0.00005036,-0.00013452,0.00017878,-0.00015561,-0.00119836,-0.00 177806,0.05251401,-0.00881191,0.00231330,-0.00476693,-0.02925012,-0.01 154335,-0.28291151,-0.00004359,-0.00147854,-0.01017239,-0.00136663,0.0 0015337,-0.00041217,0.00080985,-0.00256315,0.00026461,0.00204641,0.003 95302,0.00067167,-0.00080417,0.00017541,-0.00063746,-0.00111115,-0.000 11546,-0.01513340,0.00003152,-0.00263274,0.00099343,-0.00014451,-0.000 12452,-0.00009821,-0.00004214,-0.00004702,0.00001197,-0.00015769,-0.00 000248,0.00016486,0.03821245,0.01188496,0.31086188,0.00066640,-0.00003 928,-0.00022926,0.00156481,-0.00078700,0.00085273,-0.19924445,0.095115 13,-0.08586052,-0.02339869,0.01511261,-0.01199414,-0.00304997,-0.00459 599,0.00082166,0.00059092,-0.00076960,-0.00043704,0.00006267,-0.000110 55,0.00003142,-0.00001251,0.00046176,0.00018928,0.00413771,-0.00242862 ,0.00111149,0.00134042,-0.00021695,0.00050361,-0.00099305,0.00094667,0 .00134218,-0.00000081,0.00010520,-0.00004107,0.00051391,0.00002910,0.0 0063168,0.21782265,-0.00314080,-0.00563326,-0.00240276,0.02588782,-0.0 1610053,0.01277045,0.09577651,-0.10895536,0.05360209,-0.01341608,0.009 09590,-0.00874712,-0.00289486,-0.00193575,0.00091340,0.00022739,-0.000 28717,-0.00045129,0.00166165,-0.00070521,0.00064887,-0.00046177,0.0000 1952,0.00033458,-0.00131764,0.00070156,-0.00011536,0.00054404,0.000898 85,-0.00014365,-0.00044494,0.00050602,0.00099005,0.00009746,0.00017815 ,0.00014796,0.00030370,0.00210044,0.00002720,-0.10282249,0.12011685,-0 .00038698,-0.00269105,-0.00007551,0.00990615,-0.00681299,0.00334707,-0 .08741997,0.05446539,-0.09601584,0.00962642,-0.00436211,0.00293688,0.0 0036487,0.00141504,0.00014552,-0.00000361,-0.00047721,0.00021891,0.000 59429,-0.00027609,0.00046491,-0.00018931,0.00033457,-0.00002955,-0.025 92241,0.01615246,-0.01513380,-0.00071374,-0.00028309,0.00043922,0.0003 5734,-0.00017493,-0.00031756,0.00000080,0.00002202,-0.00000364,0.00070 819,0.00026241,0.00116365,0.09307797,-0.05757442,0.10285974||0.0000165 9,-0.00000010,-0.00000088,-0.00001832,0.00001043,-0.00000715,-0.000018 30,-0.00001045,0.00000718,0.00001660,0.00000006,0.00000084,-0.00000775 ,0.00001642,-0.00000104,-0.00000775,-0.00001642,0.00000102,0.00000130, 0.00000027,-0.00000312,0.00000551,0.00000065,-0.00000099,0.00000136,0. 00000201,-0.00000418,0.00000130,-0.00000025,0.00000316,0.00000128,-0.0 0000197,0.00000183,0.00000128,0.00000198,-0.00000182,0.00000139,-0.000 00197,0.00000419,0.00000551,-0.00000065,0.00000098|||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:03:20 2017.