Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8472. 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 26-Feb-2018 ****************************************** %chk=H:\2017-2018 labs\computational\excercise 2\reactants\1\b3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20187 0.74825 0.18462 C 1.20238 -0.74746 -0.18465 C -0.12046 -1.41904 0.04879 C -1.27098 -0.72835 0.0804 C -1.27147 0.7275 -0.08043 C -0.12144 1.41897 -0.04875 H 1.46234 -0.8656 -1.25943 H 2.00189 -1.26558 0.37962 H 1.46175 0.86648 1.25939 H 2.00106 1.26696 -0.37959 H -2.23518 -1.20896 0.22639 H -2.23598 1.20748 -0.22639 H -0.0885 2.49969 -0.15933 H -0.08677 -2.49973 0.1595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 estimate D2E/DX2 ! ! R2 R(1,6) 1.5018 estimate D2E/DX2 ! ! R3 R(1,9) 1.112 estimate D2E/DX2 ! ! R4 R(1,10) 1.1073 estimate D2E/DX2 ! ! R5 R(2,3) 1.5018 estimate D2E/DX2 ! ! R6 R(2,7) 1.1121 estimate D2E/DX2 ! ! R7 R(2,8) 1.1073 estimate D2E/DX2 ! ! R8 R(3,4) 1.3423 estimate D2E/DX2 ! ! R9 R(3,14) 1.0869 estimate D2E/DX2 ! ! R10 R(4,5) 1.4647 estimate D2E/DX2 ! ! R11 R(4,11) 1.0872 estimate D2E/DX2 ! ! R12 R(5,6) 1.3423 estimate D2E/DX2 ! ! R13 R(5,12) 1.0872 estimate D2E/DX2 ! ! R14 R(6,13) 1.0869 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.3676 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.5603 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4165 estimate D2E/DX2 ! ! A4 A(6,1,9) 107.9755 estimate D2E/DX2 ! ! A5 A(6,1,10) 110.3387 estimate D2E/DX2 ! ! A6 A(9,1,10) 105.9015 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.3659 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.5647 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4134 estimate D2E/DX2 ! ! A10 A(3,2,7) 107.9766 estimate D2E/DX2 ! ! A11 A(3,2,8) 110.3372 estimate D2E/DX2 ! ! A12 A(7,2,8) 105.9027 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.9073 estimate D2E/DX2 ! ! A14 A(2,3,14) 115.6686 estimate D2E/DX2 ! ! A15 A(4,3,14) 122.399 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.6071 estimate D2E/DX2 ! ! A17 A(3,4,11) 122.4023 estimate D2E/DX2 ! ! A18 A(5,4,11) 116.9905 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6075 estimate D2E/DX2 ! ! A20 A(4,5,12) 116.9913 estimate D2E/DX2 ! ! A21 A(6,5,12) 122.4011 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.9067 estimate D2E/DX2 ! ! A23 A(1,6,13) 115.67 estimate D2E/DX2 ! ! A24 A(5,6,13) 122.3981 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -32.6458 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 88.0407 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -156.265 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 88.0373 estimate D2E/DX2 ! ! D5 D(9,1,2,7) -151.2762 estimate D2E/DX2 ! ! D6 D(9,1,2,8) -35.5819 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -156.2706 estimate D2E/DX2 ! ! D8 D(10,1,2,7) -35.5841 estimate D2E/DX2 ! ! D9 D(10,1,2,8) 80.1102 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 23.4092 estimate D2E/DX2 ! ! D11 D(2,1,6,13) -158.3769 estimate D2E/DX2 ! ! D12 D(9,1,6,5) -98.1656 estimate D2E/DX2 ! ! D13 D(9,1,6,13) 80.0483 estimate D2E/DX2 ! ! D14 D(10,1,6,5) 146.5277 estimate D2E/DX2 ! ! D15 D(10,1,6,13) -35.2583 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 23.4161 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -158.3699 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -98.164 estimate D2E/DX2 ! ! D19 D(7,2,3,14) 80.0501 estimate D2E/DX2 ! ! D20 D(8,2,3,4) 146.5281 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -35.2578 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -1.5632 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 178.5873 estimate D2E/DX2 ! ! D24 D(14,3,4,5) -179.6566 estimate D2E/DX2 ! ! D25 D(14,3,4,11) 0.4939 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -10.6616 estimate D2E/DX2 ! ! D27 D(3,4,5,12) 169.202 estimate D2E/DX2 ! ! D28 D(11,4,5,6) 169.1958 estimate D2E/DX2 ! ! D29 D(11,4,5,12) -10.9406 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -1.5556 estimate D2E/DX2 ! ! D31 D(4,5,6,13) -179.649 estimate D2E/DX2 ! ! D32 D(12,5,6,1) 178.5883 estimate D2E/DX2 ! ! D33 D(12,5,6,13) 0.4949 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201871 0.748248 0.184617 2 6 0 1.202376 -0.747456 -0.184647 3 6 0 -0.120462 -1.419038 0.048794 4 6 0 -1.270980 -0.728350 0.080396 5 6 0 -1.271467 0.727503 -0.080433 6 6 0 -0.121438 1.418969 -0.048753 7 1 0 1.462339 -0.865603 -1.259427 8 1 0 2.001885 -1.265581 0.379615 9 1 0 1.461745 0.866483 1.259389 10 1 0 2.001061 1.266963 -0.379589 11 1 0 -2.235177 -1.208957 0.226387 12 1 0 -2.235981 1.207482 -0.226387 13 1 0 -0.088500 2.499693 -0.159332 14 1 0 -0.086765 -2.499733 0.159495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540612 0.000000 3 C 2.542468 1.501805 0.000000 4 C 2.882047 2.487590 1.342289 0.000000 5 C 2.487586 2.882059 2.439088 1.464710 0.000000 6 C 1.501824 2.542508 2.839683 2.439079 1.342273 7 H 2.181197 1.112066 2.126733 3.047129 3.376642 8 H 2.175673 1.107276 2.153450 3.330134 3.859904 9 H 1.112047 2.181126 3.031918 3.376582 3.047111 10 H 1.107293 2.175726 3.449489 3.859937 3.330158 11 H 3.955464 3.492664 2.132532 1.087186 2.184663 12 H 3.492656 3.955480 3.383748 2.184671 1.087184 13 H 2.202480 3.494421 3.924384 3.446156 2.132204 14 H 3.494366 2.202452 1.086873 2.132233 3.446177 6 7 8 9 10 6 C 0.000000 7 H 3.032054 0.000000 8 H 3.449465 1.771313 0.000000 9 H 2.126722 3.056887 2.368850 0.000000 10 H 2.153500 2.369003 2.643893 1.771298 0.000000 11 H 3.383724 3.999645 4.240210 4.363688 4.943996 12 H 2.132504 4.363763 4.943965 3.999624 4.240228 13 H 1.086866 3.865298 4.340214 2.661466 2.436063 14 H 3.924385 2.661474 2.435989 3.865108 4.340234 11 12 13 14 11 H 0.000000 12 H 2.458492 0.000000 13 H 4.302451 2.507186 0.000000 14 H 2.507240 4.302497 5.009582 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201874 -0.748243 -0.184617 2 6 0 1.202373 0.747461 0.184647 3 6 0 -0.120468 1.419038 -0.048794 4 6 0 -1.270983 0.728345 -0.080396 5 6 0 -1.271464 -0.727508 0.080433 6 6 0 -0.121432 -1.418969 0.048753 7 1 0 1.462335 0.865609 1.259427 8 1 0 2.001880 1.265589 -0.379615 9 1 0 1.461748 -0.866477 -1.259389 10 1 0 2.001066 -1.266955 0.379589 11 1 0 -2.235182 1.208948 -0.226387 12 1 0 -2.235976 -1.207491 0.226387 13 1 0 -0.088490 -2.499693 0.159332 14 1 0 -0.086775 2.499733 -0.159495 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833179 5.0087881 2.6463370 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 218.3744179503 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) = -233.417420628 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 -0.83033 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47832 -0.44086 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38387 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09755 0.13411 0.13700 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17485 0.19443 0.21602 Alpha virt. eigenvalues -- 0.23696 0.26269 0.26642 0.34702 0.42525 Alpha virt. eigenvalues -- 0.48709 0.50165 0.52890 0.54721 0.58423 Alpha virt. eigenvalues -- 0.58821 0.60855 0.61081 0.63701 0.64829 Alpha virt. eigenvalues -- 0.65613 0.66085 0.71689 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85246 0.85692 0.86748 0.87675 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93845 0.94477 0.96801 Alpha virt. eigenvalues -- 1.04684 1.06102 1.07633 1.16827 1.23548 Alpha virt. eigenvalues -- 1.34780 1.36551 1.41142 1.49505 1.51541 Alpha virt. eigenvalues -- 1.58321 1.62077 1.72415 1.75278 1.85144 Alpha virt. eigenvalues -- 1.87242 1.87532 1.93258 1.96224 2.00911 Alpha virt. eigenvalues -- 2.04285 2.06398 2.16609 2.19667 2.21811 Alpha virt. eigenvalues -- 2.23964 2.33845 2.36176 2.39488 2.51282 Alpha virt. eigenvalues -- 2.54001 2.56760 2.61866 2.67865 2.69150 Alpha virt. eigenvalues -- 2.74927 2.96034 3.20048 4.09491 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36369 4.39080 4.62035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040186 0.362512 -0.028675 -0.028927 -0.030639 0.372522 2 C 0.362512 5.040177 0.372521 -0.030641 -0.028924 -0.028675 3 C -0.028675 0.372521 4.922820 0.670242 -0.031664 -0.037666 4 C -0.028927 -0.030641 0.670242 4.825987 0.429166 -0.031666 5 C -0.030639 -0.028924 -0.031664 0.429166 4.825975 0.670254 6 C 0.372522 -0.028675 -0.037666 -0.031666 0.670254 4.922798 7 H -0.035407 0.360146 -0.041574 -0.006251 0.003189 0.001170 8 H -0.032531 0.365530 -0.030327 0.002298 0.000788 0.003500 9 H 0.360143 -0.035410 0.001170 0.003190 -0.006251 -0.041573 10 H 0.365527 -0.032528 0.003500 0.000788 0.002298 -0.030324 11 H -0.000089 0.006349 -0.049846 0.361993 -0.049162 0.006189 12 H 0.006349 -0.000089 0.006189 -0.049162 0.361993 -0.049847 13 H -0.055434 0.004289 0.000227 0.005227 -0.035669 0.361651 14 H 0.004289 -0.055436 0.361651 -0.035667 0.005227 0.000227 7 8 9 10 11 12 1 C -0.035407 -0.032531 0.360143 0.365527 -0.000089 0.006349 2 C 0.360146 0.365530 -0.035410 -0.032528 0.006349 -0.000089 3 C -0.041574 -0.030327 0.001170 0.003500 -0.049846 0.006189 4 C -0.006251 0.002298 0.003190 0.000788 0.361993 -0.049162 5 C 0.003189 0.000788 -0.006251 0.002298 -0.049162 0.361993 6 C 0.001170 0.003500 -0.041573 -0.030324 0.006189 -0.049847 7 H 0.609693 -0.037872 0.006398 -0.009103 -0.000180 0.000013 8 H -0.037872 0.600977 -0.009106 0.001299 -0.000145 0.000009 9 H 0.006398 -0.009106 0.609698 -0.037873 0.000013 -0.000180 10 H -0.009103 0.001299 -0.037873 0.600973 0.000009 -0.000145 11 H -0.000180 -0.000145 0.000013 0.000009 0.615754 -0.005758 12 H 0.000013 0.000009 -0.000180 -0.000145 -0.005758 0.615759 13 H -0.000053 -0.000150 0.002232 -0.004139 -0.000167 -0.007567 14 H 0.002231 -0.004140 -0.000053 -0.000150 -0.007566 -0.000167 13 14 1 C -0.055434 0.004289 2 C 0.004289 -0.055436 3 C 0.000227 0.361651 4 C 0.005227 -0.035667 5 C -0.035669 0.005227 6 C 0.361651 0.000227 7 H -0.000053 0.002231 8 H -0.000150 -0.004140 9 H 0.002232 -0.000053 10 H -0.004139 -0.000150 11 H -0.000167 -0.007566 12 H -0.007567 -0.000167 13 H 0.604646 0.000012 14 H 0.000012 0.604647 Mulliken charges: 1 1 C -0.299827 2 C -0.299822 3 C -0.118569 4 C -0.116579 5 C -0.116580 6 C -0.118561 7 H 0.147600 8 H 0.139869 9 H 0.147603 10 H 0.139867 11 H 0.122605 12 H 0.122604 13 H 0.124895 14 H 0.124895 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012357 2 C -0.012353 3 C 0.006326 4 C 0.006026 5 C 0.006024 6 C 0.006334 Electronic spatial extent (au): = 510.8975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4274 Y= -0.0002 Z= -0.0001 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1728 YY= -34.7567 ZZ= -38.5360 XY= -0.0001 XZ= -0.0002 YZ= -0.4009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6490 YY= 1.0652 ZZ= -2.7141 XY= -0.0001 XZ= -0.0002 YZ= -0.4009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6530 YYY= -0.0013 ZZZ= 0.0000 XYY= 0.6963 XXY= 0.0019 XXZ= 0.0001 XZZ= 2.9724 YZZ= -0.0008 YYZ= -0.0008 XYZ= 0.4087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9615 YYYY= -298.6340 ZZZZ= -58.1528 XXXY= -0.0023 XXXZ= -0.0030 YYYX= 0.0037 YYYZ= -3.7681 ZZZX= 0.0005 ZZZY= 1.5734 XXYY= -104.0351 XXZZ= -65.0891 YYZZ= -66.6057 XXYZ= -2.9585 YYXZ= 0.0009 ZZXY= -0.0007 N-N= 2.183744179503D+02 E-N=-9.765335075409D+02 KE= 2.310712355304D+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 0.008388577 0.000080119 0.004643538 2 6 0.008391021 -0.000064455 -0.004651877 3 6 -0.001491323 -0.004600485 0.003887101 4 6 0.001098188 0.000067743 0.001530040 5 6 0.001082874 -0.000074558 -0.001527636 6 6 -0.001470076 0.004596549 -0.003890259 7 1 -0.000445722 0.000079353 0.005058161 8 1 -0.004439754 0.002293329 -0.004573976 9 1 -0.000443265 -0.000074217 -0.005047018 10 1 -0.004448017 -0.002303447 0.004574534 11 1 0.001294393 -0.003303320 -0.000440393 12 1 0.001290103 0.003302546 0.000440393 13 1 -0.004401996 0.001350239 0.000324692 14 1 -0.004405003 -0.001349397 -0.000327299 ------------------------------------------------------------------- Cartesian Forces: Max 0.008391021 RMS 0.003378974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006620282 RMS 0.002402123 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 0.03703 0.03850 0.05425 Eigenvalues --- 0.05795 0.09484 0.09546 0.09666 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21054 Eigenvalues --- 0.21198 0.21999 0.27767 0.31022 0.31651 Eigenvalues --- 0.32382 0.32384 0.32888 0.32890 0.35140 Eigenvalues --- 0.35140 0.35177 0.35177 0.35487 0.53760 Eigenvalues --- 0.55625 RFO step: Lambda=-2.16928853D-03 EMin= 5.33594520D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02480942 RMS(Int)= 0.00052465 Iteration 2 RMS(Cart)= 0.00054482 RMS(Int)= 0.00025747 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91134 0.00333 0.00000 0.01028 0.01009 2.92143 R2 2.83804 0.00593 0.00000 0.01760 0.01760 2.85564 R3 2.10146 -0.00499 0.00000 -0.01530 -0.01530 2.08616 R4 2.09248 -0.00662 0.00000 -0.02000 -0.02000 2.07248 R5 2.83800 0.00595 0.00000 0.01764 0.01764 2.85564 R6 2.10150 -0.00500 0.00000 -0.01534 -0.01534 2.08616 R7 2.09245 -0.00661 0.00000 -0.01996 -0.01996 2.07248 R8 2.53656 -0.00179 0.00000 -0.00275 -0.00268 2.53388 R9 2.05389 0.00117 0.00000 0.00331 0.00331 2.05720 R10 2.76790 0.00395 0.00000 0.01207 0.01215 2.78005 R11 2.05448 0.00025 0.00000 0.00072 0.00072 2.05520 R12 2.53653 -0.00177 0.00000 -0.00272 -0.00265 2.53388 R13 2.05448 0.00025 0.00000 0.00072 0.00072 2.05520 R14 2.05388 0.00118 0.00000 0.00332 0.00332 2.05720 A1 1.97864 0.00001 0.00000 -0.00631 -0.00683 1.97181 A2 1.91219 0.00015 0.00000 0.00598 0.00597 1.91815 A3 1.90968 0.00067 0.00000 0.00586 0.00616 1.91584 A4 1.88453 0.00056 0.00000 0.00738 0.00773 1.89226 A5 1.92577 -0.00070 0.00000 -0.00311 -0.00310 1.92267 A6 1.84833 -0.00073 0.00000 -0.01002 -0.01009 1.83824 A7 1.97861 0.00002 0.00000 -0.00628 -0.00681 1.97180 A8 1.91226 0.00014 0.00000 0.00591 0.00589 1.91816 A9 1.90962 0.00067 0.00000 0.00591 0.00621 1.91583 A10 1.88455 0.00056 0.00000 0.00736 0.00771 1.89225 A11 1.92575 -0.00070 0.00000 -0.00307 -0.00306 1.92269 A12 1.84835 -0.00073 0.00000 -0.01004 -0.01012 1.83824 A13 2.12768 -0.00197 0.00000 -0.01437 -0.01466 2.11303 A14 2.01880 0.00546 0.00000 0.03440 0.03417 2.05296 A15 2.13626 -0.00352 0.00000 -0.02113 -0.02128 2.11499 A16 2.10499 0.00167 0.00000 0.00535 0.00523 2.11022 A17 2.13632 -0.00443 0.00000 -0.02482 -0.02495 2.11137 A18 2.04187 0.00276 0.00000 0.01953 0.01939 2.06126 A19 2.10500 0.00167 0.00000 0.00535 0.00523 2.11023 A20 2.04188 0.00276 0.00000 0.01952 0.01938 2.06126 A21 2.13630 -0.00443 0.00000 -0.02480 -0.02493 2.11137 A22 2.12767 -0.00197 0.00000 -0.01437 -0.01465 2.11302 A23 2.01882 0.00546 0.00000 0.03438 0.03414 2.05296 A24 2.13625 -0.00351 0.00000 -0.02111 -0.02126 2.11499 D1 -0.56978 -0.00121 0.00000 -0.06009 -0.06037 -0.63014 D2 1.53660 -0.00039 0.00000 -0.05067 -0.05089 1.48571 D3 -2.72734 -0.00081 0.00000 -0.05608 -0.05621 -2.78355 D4 1.53654 -0.00039 0.00000 -0.05060 -0.05082 1.48572 D5 -2.64027 0.00044 0.00000 -0.04119 -0.04134 -2.68161 D6 -0.62102 0.00002 0.00000 -0.04660 -0.04666 -0.66768 D7 -2.72744 -0.00081 0.00000 -0.05598 -0.05610 -2.78354 D8 -0.62106 0.00002 0.00000 -0.04656 -0.04662 -0.66768 D9 1.39819 -0.00040 0.00000 -0.05197 -0.05194 1.34625 D10 0.40857 0.00058 0.00000 0.03992 0.03986 0.44843 D11 -2.76420 -0.00019 0.00000 0.00087 0.00046 -2.76374 D12 -1.71331 -0.00001 0.00000 0.03121 0.03128 -1.68203 D13 1.39711 -0.00078 0.00000 -0.00785 -0.00812 1.38898 D14 2.55739 0.00093 0.00000 0.04066 0.04064 2.59804 D15 -0.61537 0.00016 0.00000 0.00161 0.00124 -0.61413 D16 0.40869 0.00058 0.00000 0.03980 0.03974 0.44842 D17 -2.76408 -0.00019 0.00000 0.00076 0.00035 -2.76373 D18 -1.71328 -0.00001 0.00000 0.03117 0.03125 -1.68203 D19 1.39714 -0.00078 0.00000 -0.00786 -0.00814 1.38900 D20 2.55740 0.00093 0.00000 0.04065 0.04063 2.59803 D21 -0.61536 0.00016 0.00000 0.00161 0.00125 -0.61412 D22 -0.02728 0.00014 0.00000 0.00086 0.00099 -0.02630 D23 3.11694 -0.00058 0.00000 -0.03040 -0.02979 3.08714 D24 -3.13560 0.00080 0.00000 0.04154 0.04078 -3.09482 D25 0.00862 0.00008 0.00000 0.01027 0.01000 0.01862 D26 -0.18608 -0.00064 0.00000 -0.02394 -0.02420 -0.21028 D27 2.95313 0.00002 0.00000 0.00552 0.00555 2.95868 D28 2.95302 0.00003 0.00000 0.00562 0.00565 2.95867 D29 -0.19095 0.00069 0.00000 0.03508 0.03540 -0.15555 D30 -0.02715 0.00013 0.00000 0.00073 0.00085 -0.02630 D31 -3.13547 0.00079 0.00000 0.04142 0.04067 -3.09480 D32 3.11695 -0.00058 0.00000 -0.03043 -0.02982 3.08713 D33 0.00864 0.00008 0.00000 0.01027 0.01000 0.01863 Item Value Threshold Converged? Maximum Force 0.006620 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089543 0.001800 NO RMS Displacement 0.024944 0.001200 NO Predicted change in Energy=-1.135509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205652 0.748099 0.196077 2 6 0 1.206157 -0.747294 -0.196061 3 6 0 -0.116388 -1.427668 0.071345 4 6 0 -1.260739 -0.729350 0.098642 5 6 0 -1.261227 0.728500 -0.098628 6 6 0 -0.117345 1.427589 -0.071333 7 1 0 1.442826 -0.854362 -1.269012 8 1 0 2.013290 -1.269040 0.332231 9 1 0 1.442252 0.855324 1.269029 10 1 0 2.012429 1.270393 -0.332216 11 1 0 -2.217028 -1.227329 0.241204 12 1 0 -2.217851 1.225841 -0.241182 13 1 0 -0.116601 2.511392 -0.173663 14 1 0 -0.114919 -2.511470 0.173691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545953 0.000000 3 C 2.548982 1.511139 0.000000 4 C 2.876705 2.484501 1.340870 0.000000 5 C 2.484498 2.876708 2.447164 1.471136 0.000000 6 C 1.511138 2.548986 2.858820 2.447167 1.340871 7 H 2.184175 1.103948 2.134570 3.032387 3.344721 8 H 2.177077 1.096711 2.151454 3.326424 3.859828 9 H 1.103948 2.184173 3.012616 3.344721 3.032387 10 H 1.096711 2.177079 3.460385 3.859824 3.326415 11 H 3.952100 3.484226 2.116997 1.087564 2.203249 12 H 3.484222 3.952104 3.399254 2.203251 1.087565 13 H 2.234786 3.516991 3.946673 3.447552 2.120025 14 H 3.516987 2.234788 1.088625 2.120021 3.447548 6 7 8 9 10 6 C 0.000000 7 H 3.012618 0.000000 8 H 3.460387 1.749676 0.000000 9 H 2.134573 3.060176 2.390940 0.000000 10 H 2.151444 2.390946 2.624922 1.749677 0.000000 11 H 3.399255 3.976731 4.231503 4.334074 4.945274 12 H 2.116996 4.334078 4.945279 3.976729 4.231494 13 H 1.088624 3.867804 4.368528 2.693315 2.469411 14 H 3.946673 2.693320 2.469422 3.867796 4.368529 11 12 13 14 11 H 0.000000 12 H 2.500148 0.000000 13 H 4.308358 2.464234 0.000000 14 H 2.464232 4.308356 5.034859 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201779 -0.745986 -0.202532 2 6 0 1.201800 0.745958 0.202531 3 6 0 -0.120965 1.428193 -0.058982 4 6 0 -1.265090 0.729767 -0.092323 5 6 0 -1.265107 -0.729735 0.092324 6 6 0 -0.120999 -1.428192 0.058985 7 1 0 1.438435 0.843815 1.276369 8 1 0 2.008765 1.272517 -0.321224 9 1 0 1.438414 -0.843846 -1.276370 10 1 0 2.008725 -1.272571 0.321225 11 1 0 -2.221540 1.228652 -0.230574 12 1 0 -2.221569 -1.228600 0.230567 13 1 0 -0.119904 -2.512840 0.151933 14 1 0 -0.119846 2.512841 -0.151946 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297809 5.0254374 2.6431173 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 218.1138680756 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: "H:\2017-2018 labs\computational\excercise 2\reactants\1\b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001397 0.000000 -0.000160 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) = -233.418608716 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 0.000713211 -0.000842907 0.000507454 2 6 0.000710996 0.000844269 -0.000508291 3 6 0.001763239 -0.000968257 0.000031711 4 6 -0.001303031 0.002746489 -0.001186955 5 6 -0.001301218 -0.002745127 0.001186732 6 6 0.001760653 0.000966967 -0.000029701 7 1 -0.000788151 0.000560261 0.000214504 8 1 0.000366465 0.000382477 0.000023939 9 1 -0.000788196 -0.000560418 -0.000214847 10 1 0.000367714 -0.000382880 -0.000023699 11 1 0.000189014 -0.000494386 0.000200842 12 1 0.000188800 0.000494073 -0.000201078 13 1 -0.000939775 -0.000383962 -0.000532028 14 1 -0.000939721 0.000383402 0.000531417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746489 RMS 0.000952650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059403 RMS 0.000496648 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=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5806D-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 --- 0.00505 0.01271 0.01481 0.01641 0.01993 Eigenvalues --- 0.02067 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09752 0.12182 Eigenvalues --- 0.13968 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21215 0.21999 0.28134 0.30902 0.31013 Eigenvalues --- 0.32239 0.32383 0.32889 0.33076 0.35138 Eigenvalues --- 0.35140 0.35177 0.35194 0.37442 0.53757 Eigenvalues --- 0.56296 RFO step: Lambda=-2.37368847D-04 EMin= 5.05049969D-03 Quartic linear search produced a step of 0.10551. Iteration 1 RMS(Cart)= 0.02039920 RMS(Int)= 0.00023815 Iteration 2 RMS(Cart)= 0.00026572 RMS(Int)= 0.00007465 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92143 -0.00140 0.00106 -0.00656 -0.00558 2.91585 R2 2.85564 0.00044 0.00186 0.00086 0.00270 2.85833 R3 2.08616 -0.00043 -0.00161 -0.00126 -0.00287 2.08329 R4 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07098 R5 2.85564 0.00044 0.00186 0.00086 0.00270 2.85833 R6 2.08616 -0.00043 -0.00162 -0.00126 -0.00288 2.08328 R7 2.07248 0.00010 -0.00211 0.00061 -0.00150 2.07099 R8 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R9 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R10 2.78005 -0.00206 0.00128 -0.00561 -0.00427 2.77578 R11 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R12 2.53388 0.00108 -0.00028 0.00240 0.00216 2.53604 R13 2.05520 0.00009 0.00008 0.00026 0.00034 2.05554 R14 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 A1 1.97181 -0.00007 -0.00072 -0.00597 -0.00699 1.96482 A2 1.91815 -0.00011 0.00063 -0.00212 -0.00146 1.91670 A3 1.91584 -0.00041 0.00065 -0.00197 -0.00119 1.91465 A4 1.89226 0.00000 0.00082 -0.00159 -0.00069 1.89157 A5 1.92267 0.00034 -0.00033 0.00658 0.00633 1.92900 A6 1.83824 0.00028 -0.00106 0.00589 0.00478 1.84302 A7 1.97180 -0.00007 -0.00072 -0.00597 -0.00698 1.96482 A8 1.91816 -0.00011 0.00062 -0.00212 -0.00146 1.91669 A9 1.91583 -0.00041 0.00066 -0.00197 -0.00118 1.91465 A10 1.89225 0.00000 0.00081 -0.00158 -0.00069 1.89157 A11 1.92269 0.00034 -0.00032 0.00657 0.00632 1.92900 A12 1.83824 0.00028 -0.00107 0.00589 0.00478 1.84301 A13 2.11303 0.00009 -0.00155 -0.00219 -0.00389 2.10913 A14 2.05296 0.00099 0.00361 0.00778 0.01142 2.06438 A15 2.11499 -0.00108 -0.00225 -0.00562 -0.00782 2.10717 A16 2.11022 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A17 2.11137 -0.00052 -0.00263 -0.00273 -0.00536 2.10601 A18 2.06126 0.00059 0.00205 0.00425 0.00630 2.06756 A19 2.11023 -0.00006 0.00055 -0.00130 -0.00081 2.10942 A20 2.06126 0.00059 0.00204 0.00425 0.00630 2.06756 A21 2.11137 -0.00052 -0.00263 -0.00273 -0.00536 2.10601 A22 2.11302 0.00010 -0.00155 -0.00218 -0.00389 2.10913 A23 2.05296 0.00099 0.00360 0.00778 0.01142 2.06438 A24 2.11499 -0.00108 -0.00224 -0.00563 -0.00782 2.10717 D1 -0.63014 -0.00007 -0.00637 -0.03373 -0.04010 -0.67025 D2 1.48571 -0.00019 -0.00537 -0.04133 -0.04673 1.43898 D3 -2.78355 -0.00015 -0.00593 -0.03655 -0.04247 -2.82602 D4 1.48572 -0.00019 -0.00536 -0.04134 -0.04673 1.43899 D5 -2.68161 -0.00031 -0.00436 -0.04894 -0.05335 -2.73496 D6 -0.66768 -0.00027 -0.00492 -0.04416 -0.04910 -0.71678 D7 -2.78354 -0.00015 -0.00592 -0.03657 -0.04247 -2.82601 D8 -0.66768 -0.00027 -0.00492 -0.04416 -0.04910 -0.71678 D9 1.34625 -0.00022 -0.00548 -0.03939 -0.04484 1.30141 D10 0.44843 0.00024 0.00421 0.02736 0.03154 0.47997 D11 -2.76374 0.00026 0.00005 0.02669 0.02666 -2.73708 D12 -1.68203 0.00042 0.00330 0.03510 0.03843 -1.64360 D13 1.38898 0.00044 -0.00086 0.03443 0.03355 1.42254 D14 2.59804 -0.00010 0.00429 0.02544 0.02969 2.62772 D15 -0.61413 -0.00008 0.00013 0.02477 0.02481 -0.58932 D16 0.44842 0.00024 0.00419 0.02737 0.03154 0.47996 D17 -2.76373 0.00026 0.00004 0.02667 0.02663 -2.73709 D18 -1.68203 0.00042 0.00330 0.03511 0.03843 -1.64360 D19 1.38900 0.00044 -0.00086 0.03441 0.03353 1.42253 D20 2.59803 -0.00010 0.00429 0.02544 0.02969 2.62772 D21 -0.61412 -0.00008 0.00013 0.02474 0.02479 -0.58933 D22 -0.02630 -0.00010 0.00010 -0.00962 -0.00949 -0.03579 D23 3.08714 0.00011 -0.00314 -0.00014 -0.00321 3.08393 D24 -3.09482 -0.00021 0.00430 -0.00945 -0.00525 -3.10006 D25 0.01862 0.00000 0.00106 0.00004 0.00103 0.01965 D26 -0.21028 0.00020 -0.00255 0.00017 -0.00239 -0.21267 D27 2.95868 0.00001 0.00059 -0.00896 -0.00837 2.95031 D28 2.95867 0.00002 0.00060 -0.00895 -0.00835 2.95032 D29 -0.15555 -0.00017 0.00374 -0.01807 -0.01433 -0.16988 D30 -0.02630 -0.00010 0.00009 -0.00961 -0.00949 -0.03579 D31 -3.09480 -0.00021 0.00429 -0.00946 -0.00528 -3.10008 D32 3.08713 0.00011 -0.00315 -0.00011 -0.00319 3.08394 D33 0.01863 0.00000 0.00105 0.00003 0.00102 0.01965 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067005 0.001800 NO RMS Displacement 0.020444 0.001200 NO Predicted change in Energy=-1.318940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206283 0.743750 0.206528 2 6 0 1.206782 -0.742941 -0.206508 3 6 0 -0.111954 -1.425833 0.080633 4 6 0 -1.257688 -0.727449 0.104106 5 6 0 -1.258176 0.726602 -0.104080 6 6 0 -0.112909 1.425755 -0.080614 7 1 0 1.416224 -0.831092 -1.285260 8 1 0 2.027891 -1.265936 0.296774 9 1 0 1.415669 0.832047 1.285281 10 1 0 2.027038 1.267292 -0.296760 11 1 0 -2.210338 -1.229438 0.257885 12 1 0 -2.211164 1.227950 -0.257867 13 1 0 -0.119415 2.507754 -0.196753 14 1 0 -0.117737 -2.507838 0.196760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542999 0.000000 3 C 2.541788 1.512566 0.000000 4 C 2.871597 2.484015 1.342013 0.000000 5 C 2.484015 2.871596 2.445593 1.468879 0.000000 6 C 1.512564 2.541786 2.856144 2.445593 1.342014 7 H 2.179365 1.102426 2.134176 3.015109 3.312704 8 H 2.173021 1.095918 2.156668 3.334983 3.863823 9 H 1.102428 2.179370 2.980408 3.312709 3.015111 10 H 1.095917 2.173017 3.459861 3.863821 3.334982 11 H 3.945809 3.482678 2.114996 1.087743 2.205386 12 H 3.482679 3.945808 3.400563 2.205386 1.087743 13 H 2.243172 3.510828 3.943363 3.442778 2.116098 14 H 3.510832 2.243175 1.088234 2.116095 3.442776 6 7 8 9 10 6 C 0.000000 7 H 2.980399 0.000000 8 H 3.459862 1.751016 0.000000 9 H 2.134177 3.061652 2.398644 0.000000 10 H 2.156665 2.398633 2.601832 1.751018 0.000000 11 H 3.400565 3.961304 4.238564 4.295718 4.949409 12 H 2.114998 4.295710 4.949412 3.961308 4.238563 13 H 1.088234 3.832874 4.369809 2.713098 2.481130 14 H 3.943363 2.713098 2.481137 3.832889 4.369809 11 12 13 14 11 H 0.000000 12 H 2.510928 0.000000 13 H 4.306421 2.452967 0.000000 14 H 2.452962 4.306417 5.031006 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200605 -0.740591 -0.216012 2 6 0 1.200542 0.740693 0.216011 3 6 0 -0.118452 1.426704 -0.062374 4 6 0 -1.263922 0.728244 -0.094784 5 6 0 -1.263860 -0.728352 0.094781 6 6 0 -0.118329 -1.426714 0.062375 7 1 0 1.409952 0.815114 1.295804 8 1 0 2.021452 1.270395 -0.280535 9 1 0 1.410023 -0.815000 -1.295806 10 1 0 2.021559 -1.270220 0.280539 11 1 0 -2.216763 1.231799 -0.242132 12 1 0 -2.216657 -1.231987 0.242137 13 1 0 -0.124424 -2.510113 0.164661 14 1 0 -0.124645 2.510104 -0.164648 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415676 5.0269566 2.6530944 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 218.2657953906 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: "H:\2017-2018 labs\computational\excercise 2\reactants\1\b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001354 0.000000 -0.000028 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) = -233.418798951 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 -0.000489977 -0.000201391 -0.000565249 2 6 -0.000490420 0.000200184 0.000566512 3 6 0.000972670 -0.000333996 -0.000304337 4 6 -0.000603604 0.001281320 -0.000247188 5 6 -0.000601336 -0.001280937 0.000246762 6 6 0.000970639 0.000334777 0.000304051 7 1 -0.000337752 0.000338057 -0.000644421 8 1 0.000447535 -0.000177022 0.000157490 9 1 -0.000337595 -0.000338659 0.000643362 10 1 0.000448023 0.000177884 -0.000157547 11 1 0.000010569 0.000047664 0.000119316 12 1 0.000010832 -0.000047632 -0.000119017 13 1 0.000000048 -0.000165086 -0.000298846 14 1 0.000000368 0.000164837 0.000299111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281320 RMS 0.000480459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032732 RMS 0.000247115 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3963D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03976 0.05427 Eigenvalues --- 0.05909 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16169 0.20718 Eigenvalues --- 0.21134 0.21999 0.28050 0.31000 0.31663 Eigenvalues --- 0.32383 0.32870 0.32889 0.34532 0.35140 Eigenvalues --- 0.35146 0.35177 0.35212 0.37842 0.53721 Eigenvalues --- 0.55692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54305720D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85688 -0.85688 Iteration 1 RMS(Cart)= 0.03194686 RMS(Int)= 0.00056107 Iteration 2 RMS(Cart)= 0.00063380 RMS(Int)= 0.00018017 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91585 -0.00049 -0.00478 -0.00040 -0.00536 2.91049 R2 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R3 2.08329 0.00054 -0.00246 0.00295 0.00049 2.08377 R4 2.07098 0.00049 -0.00129 0.00149 0.00021 2.07119 R5 2.85833 -0.00039 0.00231 -0.00238 -0.00013 2.85820 R6 2.08328 0.00054 -0.00246 0.00295 0.00049 2.08377 R7 2.07099 0.00049 -0.00128 0.00149 0.00021 2.07119 R8 2.53604 0.00066 0.00185 0.00105 0.00299 2.53902 R9 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 R10 2.77578 -0.00103 -0.00365 -0.00067 -0.00416 2.77162 R11 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R12 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R13 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R14 2.05646 -0.00013 -0.00063 0.00004 -0.00060 2.05587 A1 1.96482 0.00004 -0.00599 -0.00399 -0.01073 1.95408 A2 1.91670 -0.00017 -0.00125 -0.00166 -0.00283 1.91387 A3 1.91465 -0.00007 -0.00102 0.00308 0.00236 1.91701 A4 1.89157 0.00004 -0.00059 -0.00022 -0.00068 1.89089 A5 1.92900 0.00000 0.00542 0.00085 0.00651 1.93551 A6 1.84302 0.00017 0.00410 0.00228 0.00627 1.84929 A7 1.96482 0.00004 -0.00598 -0.00400 -0.01073 1.95409 A8 1.91669 -0.00017 -0.00126 -0.00165 -0.00283 1.91387 A9 1.91465 -0.00007 -0.00101 0.00308 0.00236 1.91701 A10 1.89157 0.00003 -0.00059 -0.00023 -0.00068 1.89089 A11 1.92900 0.00000 0.00541 0.00086 0.00650 1.93551 A12 1.84301 0.00017 0.00410 0.00228 0.00627 1.84929 A13 2.10913 -0.00003 -0.00334 -0.00350 -0.00724 2.10189 A14 2.06438 0.00007 0.00978 0.00012 0.01009 2.07448 A15 2.10717 -0.00003 -0.00670 0.00360 -0.00290 2.10427 A16 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A17 2.10601 0.00005 -0.00460 0.00159 -0.00291 2.10309 A18 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A19 2.10942 -0.00005 -0.00069 -0.00101 -0.00189 2.10753 A20 2.06756 0.00000 0.00540 -0.00071 0.00478 2.07234 A21 2.10601 0.00005 -0.00459 0.00159 -0.00291 2.10310 A22 2.10913 -0.00003 -0.00333 -0.00351 -0.00724 2.10189 A23 2.06438 0.00007 0.00978 0.00012 0.01010 2.07448 A24 2.10717 -0.00003 -0.00670 0.00360 -0.00290 2.10427 D1 -0.67025 -0.00012 -0.03436 -0.02671 -0.06103 -0.73128 D2 1.43898 -0.00017 -0.04004 -0.03083 -0.07090 1.36809 D3 -2.82602 -0.00010 -0.03639 -0.02726 -0.06359 -2.88961 D4 1.43899 -0.00017 -0.04004 -0.03082 -0.07090 1.36809 D5 -2.73496 -0.00021 -0.04572 -0.03494 -0.08077 -2.81573 D6 -0.71678 -0.00014 -0.04207 -0.03138 -0.07346 -0.79024 D7 -2.82601 -0.00010 -0.03640 -0.02726 -0.06360 -2.88961 D8 -0.71678 -0.00014 -0.04207 -0.03138 -0.07346 -0.79024 D9 1.30141 -0.00007 -0.03842 -0.02782 -0.06616 1.23525 D10 0.47997 0.00007 0.02702 0.01544 0.04237 0.52234 D11 -2.73708 0.00014 0.02285 0.01878 0.04156 -2.69552 D12 -1.64360 0.00023 0.03293 0.02028 0.05323 -1.59038 D13 1.42254 0.00031 0.02875 0.02362 0.05242 1.47495 D14 2.62772 0.00000 0.02544 0.01721 0.04251 2.67024 D15 -0.58932 0.00008 0.02126 0.02055 0.04170 -0.54762 D16 0.47996 0.00007 0.02702 0.01544 0.04236 0.52232 D17 -2.73709 0.00014 0.02282 0.01880 0.04156 -2.69554 D18 -1.64360 0.00023 0.03293 0.02027 0.05322 -1.59038 D19 1.42253 0.00031 0.02873 0.02363 0.05241 1.47494 D20 2.62772 0.00000 0.02544 0.01720 0.04250 2.67023 D21 -0.58933 0.00008 0.02124 0.02057 0.04170 -0.54763 D22 -0.03579 0.00006 -0.00813 0.00723 -0.00089 -0.03668 D23 3.08393 0.00007 -0.00275 0.00043 -0.00228 3.08165 D24 -3.10006 -0.00002 -0.00450 0.00394 -0.00063 -3.10069 D25 0.01965 -0.00002 0.00088 -0.00285 -0.00202 0.01764 D26 -0.21267 -0.00007 -0.00205 -0.02007 -0.02203 -0.23470 D27 2.95031 -0.00008 -0.00717 -0.01342 -0.02057 2.92974 D28 2.95032 -0.00008 -0.00716 -0.01345 -0.02057 2.92975 D29 -0.16988 -0.00009 -0.01228 -0.00680 -0.01911 -0.18899 D30 -0.03579 0.00006 -0.00813 0.00722 -0.00090 -0.03669 D31 -3.10008 -0.00002 -0.00452 0.00396 -0.00063 -3.10071 D32 3.08394 0.00007 -0.00274 0.00040 -0.00229 3.08165 D33 0.01965 -0.00002 0.00087 -0.00285 -0.00202 0.01763 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105571 0.001800 NO RMS Displacement 0.032070 0.001200 NO Predicted change in Energy=-9.235079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204324 0.737516 0.222929 2 6 0 1.204818 -0.736708 -0.222909 3 6 0 -0.104972 -1.423750 0.093425 4 6 0 -1.251928 -0.724344 0.117149 5 6 0 -1.252414 0.723502 -0.117124 6 6 0 -0.105926 1.423676 -0.093411 7 1 0 1.373281 -0.795075 -1.311084 8 1 0 2.045518 -1.265262 0.240912 9 1 0 1.372746 0.796001 1.311105 10 1 0 2.044670 1.266630 -0.240894 11 1 0 -2.201335 -1.226563 0.289530 12 1 0 -2.202159 1.225082 -0.289504 13 1 0 -0.113896 2.502969 -0.229902 14 1 0 -0.112220 -2.503050 0.229902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540165 0.000000 3 C 2.530237 1.512495 0.000000 4 C 2.860314 2.480200 1.343592 0.000000 5 C 2.480200 2.860313 2.443695 1.466677 0.000000 6 C 1.512495 2.530233 2.853549 2.443694 1.343593 7 H 2.174990 1.102684 2.133802 2.989411 3.259739 8 H 2.172338 1.096028 2.161360 3.343809 3.867781 9 H 1.102685 2.174994 2.931500 3.259738 2.989408 10 H 1.096027 2.172335 3.459895 3.867781 3.343811 11 H 3.931990 3.479141 2.114729 1.087802 2.206484 12 H 3.479142 3.931990 3.400168 2.206483 1.087802 13 H 2.249352 3.497794 3.940019 3.439638 2.115525 14 H 3.497800 2.249353 1.087918 2.115525 3.439638 6 7 8 9 10 6 C 0.000000 7 H 2.931491 0.000000 8 H 3.459895 1.755469 0.000000 9 H 2.133802 3.067149 2.418004 0.000000 10 H 2.161360 2.417995 2.577327 1.755470 0.000000 11 H 3.400168 3.940308 4.247307 4.231836 4.952364 12 H 2.114730 4.231836 4.952365 3.940305 4.247310 13 H 1.087919 3.775943 4.368559 2.738348 2.487582 14 H 3.940018 2.738345 2.487584 3.775958 4.368559 11 12 13 14 11 H 0.000000 12 H 2.519096 0.000000 13 H 4.305417 2.448957 0.000000 14 H 2.448954 4.305415 5.027092 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196183 -0.732576 -0.237295 2 6 0 1.196139 0.732646 0.237292 3 6 0 -0.113901 1.425265 -0.065551 4 6 0 -1.260602 0.726038 -0.102957 5 6 0 -1.260559 -0.726113 0.102953 6 6 0 -0.113815 -1.425270 0.065557 7 1 0 1.364583 0.769780 1.326401 8 1 0 2.036646 1.270478 -0.216099 9 1 0 1.364625 -0.769706 -1.326406 10 1 0 2.036723 -1.270354 0.216095 11 1 0 -2.210192 1.231186 -0.265488 12 1 0 -2.210120 -1.231315 0.265485 13 1 0 -0.121391 -2.507030 0.180913 14 1 0 -0.121544 2.507025 -0.180894 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529708 5.0397209 2.6714067 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 218.5270055128 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: "H:\2017-2018 labs\computational\excercise 2\reactants\1\b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002191 0.000000 0.000007 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) = -233.418898373 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 -0.000402960 0.000128655 -0.000857697 2 6 -0.000402594 -0.000129957 0.000858096 3 6 -0.000401834 0.000268490 -0.000303921 4 6 0.000202799 -0.000502392 -0.000099288 5 6 0.000203289 0.000501960 0.000099339 6 6 -0.000402391 -0.000267329 0.000303993 7 1 0.000128991 0.000194996 -0.000523335 8 1 0.000152942 -0.000227797 0.000064238 9 1 0.000129057 -0.000195222 0.000522780 10 1 0.000153168 0.000228433 -0.000064377 11 1 -0.000148530 0.000380547 0.000095081 12 1 -0.000148241 -0.000380394 -0.000095267 13 1 0.000468098 -0.000028030 -0.000109814 14 1 0.000468208 0.000028040 0.000110171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858096 RMS 0.000335222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525164 RMS 0.000191667 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.94D-05 DEPred=-9.24D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0754D-01 8.0194D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.02D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01457 0.01631 0.01982 Eigenvalues --- 0.02108 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17851 0.20517 Eigenvalues --- 0.21003 0.21999 0.27902 0.30977 0.31596 Eigenvalues --- 0.32383 0.32889 0.32922 0.35089 0.35140 Eigenvalues --- 0.35177 0.35183 0.35458 0.37390 0.53661 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.70555830D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19937 -0.49591 0.29654 Iteration 1 RMS(Cart)= 0.00256536 RMS(Int)= 0.00004295 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00004254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91049 -0.00015 0.00059 -0.00131 -0.00068 2.90981 R2 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R3 2.08377 0.00052 0.00095 0.00043 0.00138 2.08515 R4 2.07119 0.00026 0.00049 -0.00001 0.00048 2.07167 R5 2.85820 -0.00025 -0.00083 0.00045 -0.00036 2.85784 R6 2.08377 0.00053 0.00095 0.00043 0.00138 2.08515 R7 2.07119 0.00025 0.00049 -0.00001 0.00048 2.07167 R8 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R9 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R10 2.77162 0.00007 0.00043 -0.00012 0.00027 2.77189 R11 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R12 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R13 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R14 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 A1 1.95408 0.00005 -0.00007 -0.00013 -0.00001 1.95407 A2 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A3 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A4 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A5 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A6 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A7 1.95409 0.00005 -0.00007 -0.00013 -0.00002 1.95407 A8 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A9 1.91701 0.00008 0.00082 0.00045 0.00120 1.91822 A10 1.89089 0.00009 0.00007 0.00109 0.00113 1.89202 A11 1.93551 -0.00006 -0.00058 0.00046 -0.00017 1.93533 A12 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A13 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A14 2.07448 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A15 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 A16 2.10753 -0.00004 -0.00014 -0.00017 -0.00028 2.10725 A17 2.10309 0.00043 0.00101 0.00160 0.00259 2.10569 A18 2.07234 -0.00038 -0.00092 -0.00132 -0.00226 2.07008 A19 2.10753 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A20 2.07234 -0.00038 -0.00092 -0.00132 -0.00226 2.07008 A21 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A22 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A23 2.07448 -0.00046 -0.00137 -0.00104 -0.00246 2.07201 A24 2.10427 0.00045 0.00174 0.00101 0.00270 2.10697 D1 -0.73128 0.00003 -0.00028 0.00002 -0.00028 -0.73156 D2 1.36809 0.00005 -0.00028 -0.00007 -0.00035 1.36774 D3 -2.88961 0.00002 -0.00008 -0.00081 -0.00092 -2.89052 D4 1.36809 0.00005 -0.00028 -0.00007 -0.00035 1.36774 D5 -2.81573 0.00007 -0.00028 -0.00016 -0.00042 -2.81615 D6 -0.79024 0.00004 -0.00009 -0.00090 -0.00099 -0.79123 D7 -2.88961 0.00002 -0.00008 -0.00081 -0.00092 -2.89052 D8 -0.79024 0.00004 -0.00009 -0.00090 -0.00099 -0.79123 D9 1.23525 0.00000 0.00011 -0.00164 -0.00156 1.23369 D10 0.52234 -0.00006 -0.00091 0.00069 -0.00020 0.52214 D11 -2.69552 0.00003 0.00038 0.00534 0.00573 -2.68979 D12 -1.59038 0.00008 -0.00078 0.00260 0.00180 -1.58857 D13 1.47495 0.00017 0.00050 0.00725 0.00773 1.48268 D14 2.67024 0.00004 -0.00033 0.00152 0.00123 2.67146 D15 -0.54762 0.00012 0.00096 0.00617 0.00715 -0.54047 D16 0.52232 -0.00006 -0.00091 0.00071 -0.00019 0.52214 D17 -2.69554 0.00003 0.00039 0.00534 0.00574 -2.68980 D18 -1.59038 0.00008 -0.00079 0.00261 0.00181 -1.58857 D19 1.47494 0.00017 0.00051 0.00724 0.00774 1.48268 D20 2.67023 0.00004 -0.00033 0.00153 0.00123 2.67146 D21 -0.54763 0.00012 0.00096 0.00617 0.00716 -0.54047 D22 -0.03668 0.00003 0.00264 -0.00150 0.00113 -0.03555 D23 3.08165 0.00006 0.00050 0.00400 0.00449 3.08615 D24 -3.10069 -0.00001 0.00143 -0.00612 -0.00468 -3.10538 D25 0.01764 0.00002 -0.00071 -0.00063 -0.00132 0.01632 D26 -0.23470 -0.00002 -0.00368 0.00209 -0.00162 -0.23632 D27 2.92974 -0.00006 -0.00162 -0.00335 -0.00497 2.92477 D28 2.92975 -0.00006 -0.00163 -0.00335 -0.00498 2.92477 D29 -0.18899 -0.00010 0.00044 -0.00879 -0.00833 -0.19733 D30 -0.03669 0.00003 0.00264 -0.00148 0.00114 -0.03555 D31 -3.10071 -0.00001 0.00144 -0.00612 -0.00468 -3.10538 D32 3.08165 0.00006 0.00049 0.00402 0.00450 3.08615 D33 0.01763 0.00002 -0.00071 -0.00062 -0.00132 0.01631 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007276 0.001800 NO RMS Displacement 0.002567 0.001200 NO Predicted change in Energy=-7.191878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203734 0.737125 0.223595 2 6 0 1.204228 -0.736319 -0.223577 3 6 0 -0.105335 -1.423614 0.092235 4 6 0 -1.252273 -0.724434 0.117048 5 6 0 -1.252759 0.723591 -0.117025 6 6 0 -0.106290 1.423541 -0.092215 7 1 0 1.372716 -0.791230 -1.312666 8 1 0 2.045222 -1.266367 0.238601 9 1 0 1.372187 0.792151 1.312684 10 1 0 2.044373 1.267736 -0.238585 11 1 0 -2.202437 -1.223888 0.293020 12 1 0 -2.203258 1.222406 -0.293001 13 1 0 -0.110640 2.502342 -0.232547 14 1 0 -0.108961 -2.502418 0.232560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539805 0.000000 3 C 2.529765 1.512305 0.000000 4 C 2.859979 2.480033 1.343479 0.000000 5 C 2.480033 2.859978 2.443535 1.466822 0.000000 6 C 1.512305 2.529764 2.853124 2.443535 1.343480 7 H 2.173597 1.103412 2.135016 2.989835 3.258430 8 H 2.173087 1.096281 2.161260 3.343941 3.868215 9 H 1.103412 2.173597 2.929536 3.258430 2.989834 10 H 1.096281 2.173086 3.460354 3.868215 3.343942 11 H 3.930953 3.479937 2.116139 1.087765 2.205153 12 H 3.479938 3.930952 3.398693 2.205153 1.087765 13 H 2.247584 3.495408 3.939371 3.440585 2.117011 14 H 3.495410 2.247584 1.087898 2.117011 3.440584 6 7 8 9 10 6 C 0.000000 7 H 2.929535 0.000000 8 H 3.460354 1.756260 0.000000 9 H 2.135015 3.065870 2.417462 0.000000 10 H 2.161261 2.417460 2.578640 1.756260 0.000000 11 H 3.398694 3.942987 4.248221 4.228719 4.952392 12 H 2.116140 4.228717 4.952391 3.942988 4.248221 13 H 1.087898 3.770228 4.367252 2.740669 2.483619 14 H 3.939371 2.740667 2.483619 3.770232 4.367252 11 12 13 14 11 H 0.000000 12 H 2.515507 0.000000 13 H 4.305418 2.453761 0.000000 14 H 2.453760 4.305417 5.026326 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195877 -0.732205 -0.237912 2 6 0 1.195857 0.732237 0.237912 3 6 0 -0.113946 1.425104 -0.064443 4 6 0 -1.260640 0.726140 -0.102894 5 6 0 -1.260621 -0.726174 0.102893 6 6 0 -0.113907 -1.425107 0.064443 7 1 0 1.364327 0.765957 1.327865 8 1 0 2.036665 1.271492 -0.213836 9 1 0 1.364348 -0.765921 -1.327866 10 1 0 2.036701 -1.271436 0.213836 11 1 0 -2.210979 1.228600 -0.269098 12 1 0 -2.210946 -1.228658 0.269101 13 1 0 -0.117880 -2.506441 0.183708 14 1 0 -0.117949 2.506438 -0.183702 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545980 5.0394558 2.6722124 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 218.5392069689 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: "H:\2017-2018 labs\computational\excercise 2\reactants\1\b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 0.000000 0.000008 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) = -233.418910096 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 -0.000105268 -0.000005346 -0.000039782 2 6 -0.000105104 0.000005019 0.000040145 3 6 -0.000188267 0.000105228 -0.000034821 4 6 0.000162172 -0.000290793 0.000132860 5 6 0.000162258 0.000290892 -0.000132958 6 6 -0.000188459 -0.000105204 0.000034298 7 1 0.000015800 -0.000015365 -0.000133507 8 1 0.000018364 -0.000077627 0.000017163 9 1 0.000015922 0.000015266 0.000133431 10 1 0.000018297 0.000077828 -0.000017184 11 1 -0.000051874 0.000111026 0.000009982 12 1 -0.000051770 -0.000110950 -0.000009836 13 1 0.000148940 -0.000003005 0.000011463 14 1 0.000148988 0.000003033 -0.000011255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290892 RMS 0.000109415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151455 RMS 0.000064221 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.19D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.3487D+00 7.2670D-02 Trust test= 1.63D+00 RLast= 2.42D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01330 0.01633 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06007 0.09206 0.09330 0.09682 0.12029 Eigenvalues --- 0.12771 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20955 0.21999 0.28082 0.30976 0.31629 Eigenvalues --- 0.32383 0.32411 0.32889 0.33340 0.35140 Eigenvalues --- 0.35141 0.35177 0.35214 0.37297 0.53660 Eigenvalues --- 0.56026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.25642768D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13293 0.02216 -0.33383 0.17874 Iteration 1 RMS(Cart)= 0.00225386 RMS(Int)= 0.00002039 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R2 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R3 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R4 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R5 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R6 2.08515 0.00013 0.00077 -0.00023 0.00055 2.08569 R7 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R8 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R9 2.05583 0.00000 0.00003 -0.00007 -0.00003 2.05579 R10 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R11 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R12 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R13 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R14 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 A1 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A2 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A3 1.91822 0.00004 0.00074 -0.00017 0.00053 1.91875 A4 1.89202 0.00001 0.00017 0.00029 0.00044 1.89246 A5 1.93533 -0.00005 -0.00015 -0.00022 -0.00039 1.93495 A6 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A7 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95338 A8 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A9 1.91822 0.00003 0.00074 -0.00017 0.00053 1.91875 A10 1.89202 0.00001 0.00017 0.00028 0.00044 1.89246 A11 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A12 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A13 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A14 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A15 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A16 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A17 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A18 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 A19 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A20 2.07008 -0.00012 -0.00069 -0.00026 -0.00095 2.06913 A21 2.10569 0.00013 0.00085 0.00041 0.00126 2.10694 A22 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10166 A23 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A24 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 D1 -0.73156 -0.00005 -0.00233 -0.00139 -0.00373 -0.73529 D2 1.36774 -0.00003 -0.00269 -0.00091 -0.00360 1.36414 D3 -2.89052 -0.00001 -0.00239 -0.00072 -0.00313 -2.89365 D4 1.36774 -0.00003 -0.00269 -0.00091 -0.00360 1.36414 D5 -2.81615 -0.00001 -0.00305 -0.00043 -0.00347 -2.81962 D6 -0.79123 0.00001 -0.00275 -0.00025 -0.00300 -0.79423 D7 -2.89052 -0.00001 -0.00239 -0.00072 -0.00313 -2.89365 D8 -0.79123 0.00001 -0.00275 -0.00025 -0.00300 -0.79423 D9 1.23369 0.00003 -0.00245 -0.00006 -0.00253 1.23117 D10 0.52214 0.00001 0.00091 0.00100 0.00192 0.52406 D11 -2.68979 0.00002 0.00244 0.00107 0.00352 -2.68627 D12 -1.58857 -0.00001 0.00163 0.00039 0.00201 -1.58656 D13 1.48268 0.00000 0.00316 0.00046 0.00361 1.48629 D14 2.67146 0.00002 0.00145 0.00036 0.00182 2.67328 D15 -0.54047 0.00003 0.00298 0.00043 0.00342 -0.53704 D16 0.52214 0.00001 0.00091 0.00100 0.00192 0.52406 D17 -2.68980 0.00002 0.00245 0.00107 0.00352 -2.68627 D18 -1.58857 -0.00001 0.00163 0.00039 0.00201 -1.58656 D19 1.48268 0.00000 0.00316 0.00046 0.00362 1.48629 D20 2.67146 0.00002 0.00145 0.00036 0.00182 2.67328 D21 -0.54047 0.00003 0.00299 0.00043 0.00343 -0.53704 D22 -0.03555 0.00003 0.00171 0.00005 0.00175 -0.03379 D23 3.08615 0.00000 0.00082 0.00027 0.00109 3.08723 D24 -3.10538 0.00003 0.00022 -0.00001 0.00021 -3.10516 D25 0.01632 0.00000 -0.00067 0.00021 -0.00046 0.01586 D26 -0.23632 -0.00007 -0.00320 -0.00063 -0.00385 -0.24017 D27 2.92477 -0.00004 -0.00235 -0.00085 -0.00321 2.92156 D28 2.92477 -0.00004 -0.00236 -0.00085 -0.00321 2.92156 D29 -0.19733 -0.00001 -0.00151 -0.00107 -0.00258 -0.19990 D30 -0.03555 0.00003 0.00171 0.00005 0.00176 -0.03379 D31 -3.10538 0.00003 0.00022 -0.00001 0.00022 -3.10516 D32 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D33 0.01631 0.00000 -0.00067 0.00021 -0.00046 0.01586 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006526 0.001800 NO RMS Displacement 0.002255 0.001200 NO Predicted change in Energy=-1.718751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203247 0.736707 0.224873 2 6 0 1.203741 -0.735901 -0.224857 3 6 0 -0.105139 -1.423513 0.092484 4 6 0 -1.251923 -0.724356 0.118332 5 6 0 -1.252408 0.723514 -0.118312 6 6 0 -0.106095 1.423440 -0.092466 7 1 0 1.370491 -0.788884 -1.314601 8 1 0 2.045397 -1.266980 0.235148 9 1 0 1.369962 0.789801 1.314618 10 1 0 2.044546 1.268350 -0.235132 11 1 0 -2.202453 -1.222395 0.296288 12 1 0 -2.203274 1.220915 -0.296267 13 1 0 -0.108633 2.502033 -0.234288 14 1 0 -0.106954 -2.502107 0.234305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539750 0.000000 3 C 2.529022 1.512178 0.000000 4 C 2.859006 2.479556 1.343354 0.000000 5 C 2.479555 2.859006 2.443437 1.467082 0.000000 6 C 1.512178 2.529022 2.852954 2.443437 1.343354 7 H 2.173794 1.103701 2.135446 2.989066 3.255466 8 H 2.173495 1.096373 2.160940 3.343711 3.868142 9 H 1.103701 2.173793 2.927165 3.255465 2.989065 10 H 1.096373 2.173496 3.460435 3.868142 3.343711 11 H 3.929628 3.480004 2.116769 1.087759 2.204777 12 H 3.480004 3.929628 3.397983 2.204777 1.087759 13 H 2.246828 3.493799 3.939124 3.441081 2.117735 14 H 3.493799 2.246827 1.087880 2.117735 3.441081 6 7 8 9 10 6 C 0.000000 7 H 2.927165 0.000000 8 H 3.460435 1.756644 0.000000 9 H 2.135446 3.066764 2.419052 0.000000 10 H 2.160940 2.419053 2.578578 1.756644 0.000000 11 H 3.397983 3.943200 4.248525 4.224699 4.952093 12 H 2.116769 4.224700 4.952093 3.943200 4.248525 13 H 1.087880 3.766300 4.366426 2.741731 2.481563 14 H 3.939124 2.741731 2.481563 3.766300 4.366426 11 12 13 14 11 H 0.000000 12 H 2.514137 0.000000 13 H 4.305457 2.456140 0.000000 14 H 2.456140 4.305457 5.026032 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195364 -0.731708 -0.239411 2 6 0 1.195369 0.731699 0.239411 3 6 0 -0.113740 1.425030 -0.064251 4 6 0 -1.260291 0.726142 -0.103954 5 6 0 -1.260296 -0.726133 0.103954 6 6 0 -0.113750 -1.425029 0.064251 7 1 0 1.362102 0.763134 1.329992 8 1 0 2.036849 1.272068 -0.209976 9 1 0 1.362096 -0.763143 -1.329992 10 1 0 2.036840 -1.272083 0.209975 11 1 0 -2.210987 1.227294 -0.272013 12 1 0 -2.210996 -1.227278 0.272013 13 1 0 -0.115930 -2.506221 0.184672 14 1 0 -0.115912 2.506222 -0.184672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548303 5.0408598 2.6736284 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 218.5574848359 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: "H:\2017-2018 labs\computational\excercise 2\reactants\1\b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000000 0.000009 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) = -233.418911807 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 0.000044836 -0.000043800 0.000053587 2 6 0.000044819 0.000043884 -0.000053624 3 6 -0.000053607 -0.000003593 0.000023800 4 6 0.000030144 -0.000092112 0.000009918 5 6 0.000030004 0.000092141 -0.000009924 6 6 -0.000053542 0.000003468 -0.000023771 7 1 -0.000010292 0.000001111 0.000033931 8 1 -0.000006982 -0.000006472 -0.000005880 9 1 -0.000010297 -0.000001085 -0.000033913 10 1 -0.000006998 0.000006443 0.000005876 11 1 -0.000004132 0.000007435 0.000002029 12 1 -0.000004113 -0.000007452 -0.000002034 13 1 0.000000089 0.000007518 0.000005758 14 1 0.000000070 -0.000007488 -0.000005754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092141 RMS 0.000031842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070800 RMS 0.000014011 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.71D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3487D+00 4.8206D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.02D-01 ITU= 1 1 1 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326266 trying DSYEV. Eigenvalues --- 0.00233 0.01277 0.01335 0.01634 0.01975 Eigenvalues --- 0.02229 0.02345 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09583 0.12025 Eigenvalues --- 0.12290 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28064 0.30974 0.31660 Eigenvalues --- 0.32383 0.32889 0.32982 0.33236 0.35139 Eigenvalues --- 0.35140 0.35177 0.35215 0.38149 0.53656 Eigenvalues --- 0.55708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.67197127D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25476 -0.28606 0.01587 0.05119 -0.03576 Iteration 1 RMS(Cart)= 0.00077433 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R2 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R3 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R4 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R5 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R6 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R7 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R8 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R9 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R10 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R11 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R12 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 A1 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A2 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A3 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A4 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A5 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A6 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A7 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A8 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A9 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A10 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A11 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A12 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A13 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A14 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A15 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A16 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A17 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A18 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A21 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A22 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A23 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A24 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 D1 -0.73529 -0.00001 -0.00143 -0.00011 -0.00154 -0.73683 D2 1.36414 -0.00001 -0.00148 -0.00019 -0.00167 1.36246 D3 -2.89365 0.00000 -0.00131 -0.00017 -0.00147 -2.89512 D4 1.36414 -0.00001 -0.00148 -0.00019 -0.00167 1.36246 D5 -2.81962 0.00000 -0.00153 -0.00027 -0.00181 -2.82143 D6 -0.79423 0.00000 -0.00135 -0.00025 -0.00161 -0.79583 D7 -2.89365 0.00000 -0.00131 -0.00017 -0.00147 -2.89512 D8 -0.79423 0.00000 -0.00135 -0.00025 -0.00160 -0.79583 D9 1.23117 0.00000 -0.00118 -0.00023 -0.00140 1.22977 D10 0.52406 0.00000 0.00097 0.00007 0.00104 0.52510 D11 -2.68627 0.00000 0.00103 -0.00007 0.00096 -2.68532 D12 -1.58656 0.00000 0.00101 0.00020 0.00121 -1.58536 D13 1.48629 0.00000 0.00107 0.00005 0.00112 1.48742 D14 2.67328 0.00001 0.00083 0.00023 0.00105 2.67434 D15 -0.53704 0.00000 0.00089 0.00008 0.00097 -0.53607 D16 0.52406 0.00000 0.00097 0.00007 0.00104 0.52510 D17 -2.68627 0.00000 0.00103 -0.00007 0.00096 -2.68532 D18 -1.58656 0.00000 0.00101 0.00020 0.00121 -1.58536 D19 1.48629 0.00000 0.00107 0.00005 0.00112 1.48742 D20 2.67328 0.00001 0.00083 0.00023 0.00105 2.67434 D21 -0.53704 0.00000 0.00089 0.00008 0.00097 -0.53607 D22 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D23 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D24 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D25 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 D26 -0.24017 0.00000 -0.00067 0.00005 -0.00062 -0.24079 D27 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D28 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D29 -0.19990 0.00000 -0.00061 -0.00006 -0.00068 -0.20058 D30 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D31 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D32 3.08723 0.00000 0.00006 0.00001 0.00006 3.08729 D33 0.01586 0.00000 -0.00001 0.00015 0.00015 0.01600 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002593 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-5.109243D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203199 0.736535 0.225291 2 6 0 1.203693 -0.735730 -0.225274 3 6 0 -0.105005 -1.423509 0.092807 4 6 0 -1.251771 -0.724358 0.118688 5 6 0 -1.252257 0.723515 -0.118669 6 6 0 -0.105960 1.423436 -0.092789 7 1 0 1.369507 -0.788009 -1.315143 8 1 0 2.045716 -1.267048 0.233776 9 1 0 1.368980 0.788926 1.315159 10 1 0 2.044865 1.268418 -0.233760 11 1 0 -2.202304 -1.222198 0.297194 12 1 0 -2.203124 1.220718 -0.297174 13 1 0 -0.108356 2.501986 -0.235000 14 1 0 -0.106677 -2.502060 0.235018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528783 1.512252 0.000000 4 C 2.858750 2.479464 1.343337 0.000000 5 C 2.479464 2.858750 2.443486 1.467200 0.000000 6 C 1.512252 2.528783 2.852989 2.443486 1.343337 7 H 2.173667 1.103649 2.135502 2.988481 3.254213 8 H 2.173534 1.096371 2.161007 3.343827 3.868227 9 H 1.103649 2.173667 2.926028 3.254213 2.988481 10 H 1.096371 2.173534 3.460500 3.868228 3.343827 11 H 3.929282 3.480005 2.116828 1.087760 2.204843 12 H 3.480005 3.929282 3.397959 2.204843 1.087760 13 H 2.246967 3.493475 3.939160 3.441189 2.117781 14 H 3.493475 2.246967 1.087887 2.117781 3.441189 6 7 8 9 10 6 C 0.000000 7 H 2.926029 0.000000 8 H 3.460500 1.756669 0.000000 9 H 2.135502 3.066792 2.419585 0.000000 10 H 2.161007 2.419585 2.578213 1.756669 0.000000 11 H 3.397959 3.942840 4.248730 4.223143 4.952123 12 H 2.116828 4.223143 4.952123 3.942839 4.248730 13 H 1.087887 3.764951 4.366394 2.742278 2.481542 14 H 3.939160 2.742278 2.481542 3.764951 4.366394 11 12 13 14 11 H 0.000000 12 H 2.514183 0.000000 13 H 4.305507 2.456331 0.000000 14 H 2.456331 4.305507 5.026072 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195264 -0.731482 -0.239955 2 6 0 1.195265 0.731481 0.239955 3 6 0 -0.113664 1.425044 -0.064321 4 6 0 -1.260195 0.726165 -0.104181 5 6 0 -1.260196 -0.726164 0.104181 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 1.361062 0.762016 1.330652 8 1 0 2.037109 1.272153 -0.208376 9 1 0 1.361061 -0.762017 -1.330652 10 1 0 2.037108 -1.272155 0.208376 11 1 0 -2.210895 1.227157 -0.272704 12 1 0 -2.210896 -1.227155 0.272705 13 1 0 -0.115700 -2.506221 0.184940 14 1 0 -0.115698 2.506222 -0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411558 2.6739994 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609443955 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: "H:\2017-2018 labs\computational\excercise 2\reactants\1\b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000000 -0.000002 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 0.000018450 -0.000010493 0.000007228 2 6 0.000018456 0.000010514 -0.000007213 3 6 -0.000016741 -0.000000075 -0.000000855 4 6 0.000007824 -0.000016667 0.000001040 5 6 0.000007803 0.000016688 -0.000001048 6 6 -0.000016735 0.000000032 0.000000822 7 1 -0.000001365 -0.000002017 0.000004243 8 1 -0.000005565 0.000000643 -0.000001006 9 1 -0.000001352 0.000002025 -0.000004232 10 1 -0.000005575 -0.000000654 0.000001004 11 1 -0.000001283 0.000001998 -0.000001829 12 1 -0.000001283 -0.000001997 0.000001839 13 1 -0.000001316 -0.000000249 0.000003148 14 1 -0.000001316 0.000000253 -0.000003142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018456 RMS 0.000007563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012467 RMS 0.000003242 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= -6.55D-08 DEPred=-5.11D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.21D-03 DXMaxT set to 8.02D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01277 0.01332 0.01634 0.01963 Eigenvalues --- 0.02259 0.02346 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08891 0.09322 0.09412 0.12022 Eigenvalues --- 0.12094 0.15941 0.15958 0.15998 0.20503 Eigenvalues --- 0.20977 0.21999 0.28052 0.30974 0.31381 Eigenvalues --- 0.32332 0.32383 0.32889 0.33384 0.35037 Eigenvalues --- 0.35140 0.35161 0.35177 0.35457 0.53654 Eigenvalues --- 0.54562 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: 1.07353 -0.08609 0.00894 -0.00363 0.00724 Iteration 1 RMS(Cart)= 0.00021309 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R2 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R3 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R4 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R5 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R6 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 R7 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R8 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R9 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R10 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 A1 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A2 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A3 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A4 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A5 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A6 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A7 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A8 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A9 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A10 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A11 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A12 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A13 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A14 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A15 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A16 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A17 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A18 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A21 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A23 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A24 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 D1 -0.73683 0.00000 0.00038 0.00002 0.00040 -0.73643 D2 1.36246 0.00000 0.00044 0.00000 0.00043 1.36290 D3 -2.89512 0.00000 0.00040 0.00004 0.00043 -2.89469 D4 1.36246 0.00000 0.00044 0.00000 0.00043 1.36290 D5 -2.82143 0.00000 0.00050 -0.00003 0.00047 -2.82096 D6 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 D7 -2.89512 0.00000 0.00040 0.00004 0.00043 -2.89469 D8 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 D9 1.22977 0.00000 0.00041 0.00005 0.00047 1.23023 D10 0.52510 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D11 -2.68532 0.00000 -0.00030 0.00003 -0.00027 -2.68558 D12 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D13 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D14 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D15 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D16 0.52510 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D17 -2.68532 0.00000 -0.00030 0.00003 -0.00027 -2.68558 D18 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D19 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D20 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D21 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D22 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D23 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D24 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D25 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D26 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D27 2.92091 0.00000 0.00016 -0.00001 0.00015 2.92105 D28 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D29 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 D30 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D31 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D32 3.08729 0.00000 -0.00001 0.00001 0.00001 3.08730 D33 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-3.794219D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9451 -DE/DX = 0.0 ! ! A4 A(6,1,9) 108.4323 -DE/DX = 0.0 ! ! A5 A(6,1,10) 110.8645 -DE/DX = 0.0 ! ! A6 A(9,1,10) 105.9697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5317 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.9451 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.4323 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.8645 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9697 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A14 A(2,3,14) 118.6676 -DE/DX = 0.0 ! ! A15 A(4,3,14) 120.8079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A17 A(3,4,11) 120.7261 -DE/DX = 0.0 ! ! A18 A(5,4,11) 118.5487 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,12) 118.5487 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,13) 118.6676 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.8079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.2171 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 78.0635 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -165.8783 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 78.0635 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -161.656 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -45.5978 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -165.8783 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -45.5978 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 70.4605 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0857 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -153.8573 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -90.8342 -DE/DX = 0.0 ! ! D13 D(9,1,6,13) 85.2228 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) 153.2283 -DE/DX = 0.0 ! ! D15 D(10,1,6,13) -30.7147 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0857 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -153.8573 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -90.8342 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) 85.2227 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 153.2283 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -30.7147 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9342 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 176.8888 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) -177.9059 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) 0.917 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7962 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) 167.3556 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 167.3556 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -11.4925 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -177.9059 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 176.8888 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203199 0.736535 0.225291 2 6 0 1.203693 -0.735730 -0.225274 3 6 0 -0.105005 -1.423509 0.092807 4 6 0 -1.251771 -0.724358 0.118688 5 6 0 -1.252257 0.723515 -0.118669 6 6 0 -0.105960 1.423436 -0.092789 7 1 0 1.369507 -0.788009 -1.315143 8 1 0 2.045716 -1.267048 0.233776 9 1 0 1.368980 0.788926 1.315159 10 1 0 2.044865 1.268418 -0.233760 11 1 0 -2.202304 -1.222198 0.297194 12 1 0 -2.203124 1.220718 -0.297174 13 1 0 -0.108356 2.501986 -0.235000 14 1 0 -0.106677 -2.502060 0.235018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528783 1.512252 0.000000 4 C 2.858750 2.479464 1.343337 0.000000 5 C 2.479464 2.858750 2.443486 1.467200 0.000000 6 C 1.512252 2.528783 2.852989 2.443486 1.343337 7 H 2.173667 1.103649 2.135502 2.988481 3.254213 8 H 2.173534 1.096371 2.161007 3.343827 3.868227 9 H 1.103649 2.173667 2.926028 3.254213 2.988481 10 H 1.096371 2.173534 3.460500 3.868228 3.343827 11 H 3.929282 3.480005 2.116828 1.087760 2.204843 12 H 3.480005 3.929282 3.397959 2.204843 1.087760 13 H 2.246967 3.493475 3.939160 3.441189 2.117781 14 H 3.493475 2.246967 1.087887 2.117781 3.441189 6 7 8 9 10 6 C 0.000000 7 H 2.926029 0.000000 8 H 3.460500 1.756669 0.000000 9 H 2.135502 3.066792 2.419585 0.000000 10 H 2.161007 2.419585 2.578213 1.756669 0.000000 11 H 3.397959 3.942840 4.248730 4.223143 4.952123 12 H 2.116828 4.223143 4.952123 3.942839 4.248730 13 H 1.087887 3.764951 4.366394 2.742278 2.481542 14 H 3.939160 2.742278 2.481542 3.764951 4.366394 11 12 13 14 11 H 0.000000 12 H 2.514183 0.000000 13 H 4.305507 2.456331 0.000000 14 H 2.456331 4.305507 5.026072 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195264 -0.731482 -0.239955 2 6 0 1.195265 0.731481 0.239955 3 6 0 -0.113664 1.425044 -0.064321 4 6 0 -1.260195 0.726165 -0.104181 5 6 0 -1.260196 -0.726164 0.104181 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 1.361062 0.762016 1.330652 8 1 0 2.037109 1.272153 -0.208376 9 1 0 1.361061 -0.762017 -1.330652 10 1 0 2.037108 -1.272155 0.208376 11 1 0 -2.210895 1.227157 -0.272704 12 1 0 -2.210896 -1.227155 0.272705 13 1 0 -0.115700 -2.506221 0.184940 14 1 0 -0.115698 2.506222 -0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411558 2.6739994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 -0.028050 -0.027372 -0.035436 0.371965 2 C 0.372943 5.031065 0.371965 -0.035436 -0.027372 -0.028050 3 C -0.028050 0.371965 4.934232 0.665112 -0.032211 -0.039849 4 C -0.027372 -0.035436 0.665112 4.826546 0.435981 -0.032211 5 C -0.035436 -0.027372 -0.032211 0.435981 4.826546 0.665112 6 C 0.371965 -0.028050 -0.039849 -0.032211 0.665112 4.934232 7 H -0.036899 0.359874 -0.041263 -0.007369 0.003809 0.001472 8 H -0.032908 0.364904 -0.029602 0.003142 0.000777 0.003799 9 H 0.359874 -0.036899 0.001472 0.003809 -0.007369 -0.041263 10 H 0.364904 -0.032908 0.003799 0.000777 0.003142 -0.029602 11 H -0.000093 0.006482 -0.050021 0.361585 -0.047882 0.005827 12 H 0.006482 -0.000093 0.005827 -0.047882 0.361585 -0.050021 13 H -0.051529 0.003777 0.000278 0.005068 -0.035830 0.361438 14 H 0.003777 -0.051529 0.361438 -0.035830 0.005068 0.000278 7 8 9 10 11 12 1 C -0.036899 -0.032908 0.359874 0.364904 -0.000093 0.006482 2 C 0.359874 0.364904 -0.036899 -0.032908 0.006482 -0.000093 3 C -0.041263 -0.029602 0.001472 0.003799 -0.050021 0.005827 4 C -0.007369 0.003142 0.003809 0.000777 0.361585 -0.047882 5 C 0.003809 0.000777 -0.007369 0.003142 -0.047882 0.361585 6 C 0.001472 0.003799 -0.041263 -0.029602 0.005827 -0.050021 7 H 0.606490 -0.037742 0.006698 -0.006978 -0.000178 0.000007 8 H -0.037742 0.599606 -0.006978 -0.000081 -0.000148 0.000009 9 H 0.006698 -0.006978 0.606490 -0.037742 0.000007 -0.000178 10 H -0.006978 -0.000081 -0.037742 0.599606 0.000009 -0.000148 11 H -0.000178 -0.000148 0.000007 0.000009 0.614979 -0.005102 12 H 0.000007 0.000009 -0.000178 -0.000148 -0.005102 0.614979 13 H 0.000035 -0.000140 0.002543 -0.004162 -0.000167 -0.008026 14 H 0.002543 -0.004162 0.000035 -0.000140 -0.008026 -0.000167 13 14 1 C -0.051529 0.003777 2 C 0.003777 -0.051529 3 C 0.000278 0.361438 4 C 0.005068 -0.035830 5 C -0.035830 0.005068 6 C 0.361438 0.000278 7 H 0.000035 0.002543 8 H -0.000140 -0.004162 9 H 0.002543 0.000035 10 H -0.004162 -0.000140 11 H -0.000167 -0.008026 12 H -0.008026 -0.000167 13 H 0.600692 0.000013 14 H 0.000013 0.600692 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.115919 5 C -0.115919 6 C -0.123125 7 H 0.149503 8 H 0.139524 9 H 0.149503 10 H 0.139524 11 H 0.122730 12 H 0.122730 13 H 0.126011 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C -0.009696 3 C 0.002886 4 C 0.006810 5 C 0.006810 6 C 0.002886 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 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= 2.185609443955D+02 E-N=-9.769113317295D+02 KE= 2.310703020290D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H8|YZ20215|26-Fe b-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,1.203199312,0.7365349976,0.2252906 1|C,1.2036930144,-0.7357295574,-0.2252739785|C,-0.105004847,-1.4235092 16,0.092807248|C,-1.2517708074,-0.7243576626,0.1186882379|C,-1.2522566 927,0.7235154972,-0.1186687689|C,-0.1059601212,1.423436432,-0.09278904 05|H,1.3695073771,-0.7880093432,-1.3151425302|H,2.0457158681,-1.267048 0819,0.2337760181|H,1.3689795487,0.7889257585,1.315159006|H,2.04486504 3,1.2684184996,-0.2337600656|H,-2.2023036267,-1.2221982086,0.297194321 |H,-2.2031235323,1.2207180759,-0.2971740192|H,-0.1083563345,2.50198585 86,-0.2350003648|H,-0.1066772016,-2.5020600498,0.2350183267||Version=E M64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.605e-009|RMSF=7.563e- 006|Dipole=0.1485154,0.0000498,-0.0000002|Quadrupole=1.1522416,0.89347 61,-2.0457177,0.0000868,0.0001183,-0.3573345|PG=C01 [X(C6H8)]||@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 16:53:17 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\2017-2018 labs\computational\excercise 2\reactants\1\b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.203199312,0.7365349976,0.22529061 C,0,1.2036930144,-0.7357295574,-0.2252739785 C,0,-0.105004847,-1.423509216,0.092807248 C,0,-1.2517708074,-0.7243576626,0.1186882379 C,0,-1.2522566927,0.7235154972,-0.1186687689 C,0,-0.1059601212,1.423436432,-0.0927890405 H,0,1.3695073771,-0.7880093432,-1.3151425302 H,0,2.0457158681,-1.2670480819,0.2337760181 H,0,1.3689795487,0.7889257585,1.315159006 H,0,2.044865043,1.2684184996,-0.2337600656 H,0,-2.2023036267,-1.2221982086,0.297194321 H,0,-2.2031235323,1.2207180759,-0.2971740192 H,0,-0.1083563345,2.5019858586,-0.2350003648 H,0,-0.1066772016,-2.5020600498,0.2350183267 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3433 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3433 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.9048 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.5317 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.9451 calculate D2E/DX2 analytically ! ! A4 A(6,1,9) 108.4323 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 110.8645 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 105.9697 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9048 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.5317 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.9451 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 108.4323 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 110.8645 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 105.9697 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.4049 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 118.6676 calculate D2E/DX2 analytically ! ! A15 A(4,3,14) 120.8079 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7151 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 120.7261 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 118.5487 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7151 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 118.5487 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.7261 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.4049 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 118.6676 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 120.8079 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -42.2171 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 78.0635 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -165.8783 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 78.0635 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,7) -161.656 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,8) -45.5978 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -165.8783 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,7) -45.5978 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) 70.4605 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 30.0857 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,13) -153.8573 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,5) -90.8342 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,13) 85.2228 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,5) 153.2283 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,13) -30.7147 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 30.0857 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,14) -153.8573 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -90.8342 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,14) 85.2227 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,4) 153.2283 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -30.7147 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -1.9342 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 176.8888 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) -177.9059 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,11) 0.917 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -13.7962 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,12) 167.3556 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) 167.3556 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,12) -11.4925 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -1.9342 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,13) -177.9059 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) 176.8888 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) 0.917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203199 0.736535 0.225291 2 6 0 1.203693 -0.735730 -0.225274 3 6 0 -0.105005 -1.423509 0.092807 4 6 0 -1.251771 -0.724358 0.118688 5 6 0 -1.252257 0.723515 -0.118669 6 6 0 -0.105960 1.423436 -0.092789 7 1 0 1.369507 -0.788009 -1.315143 8 1 0 2.045716 -1.267048 0.233776 9 1 0 1.368980 0.788926 1.315159 10 1 0 2.044865 1.268418 -0.233760 11 1 0 -2.202304 -1.222198 0.297194 12 1 0 -2.203124 1.220718 -0.297174 13 1 0 -0.108356 2.501986 -0.235000 14 1 0 -0.106677 -2.502060 0.235018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 2.528783 1.512252 0.000000 4 C 2.858750 2.479464 1.343337 0.000000 5 C 2.479464 2.858750 2.443486 1.467200 0.000000 6 C 1.512252 2.528783 2.852989 2.443486 1.343337 7 H 2.173667 1.103649 2.135502 2.988481 3.254213 8 H 2.173534 1.096371 2.161007 3.343827 3.868227 9 H 1.103649 2.173667 2.926028 3.254213 2.988481 10 H 1.096371 2.173534 3.460500 3.868228 3.343827 11 H 3.929282 3.480005 2.116828 1.087760 2.204843 12 H 3.480005 3.929282 3.397959 2.204843 1.087760 13 H 2.246967 3.493475 3.939160 3.441189 2.117781 14 H 3.493475 2.246967 1.087887 2.117781 3.441189 6 7 8 9 10 6 C 0.000000 7 H 2.926029 0.000000 8 H 3.460500 1.756669 0.000000 9 H 2.135502 3.066792 2.419585 0.000000 10 H 2.161007 2.419585 2.578213 1.756669 0.000000 11 H 3.397959 3.942840 4.248730 4.223143 4.952123 12 H 2.116828 4.223143 4.952123 3.942839 4.248730 13 H 1.087887 3.764951 4.366394 2.742278 2.481542 14 H 3.939160 2.742278 2.481542 3.764951 4.366394 11 12 13 14 11 H 0.000000 12 H 2.514183 0.000000 13 H 4.305507 2.456331 0.000000 14 H 2.456331 4.305507 5.026072 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195264 -0.731482 -0.239955 2 6 0 1.195265 0.731481 0.239955 3 6 0 -0.113664 1.425044 -0.064321 4 6 0 -1.260195 0.726165 -0.104181 5 6 0 -1.260196 -0.726164 0.104181 6 6 0 -0.113665 -1.425044 0.064320 7 1 0 1.361062 0.762016 1.330652 8 1 0 2.037109 1.272153 -0.208376 9 1 0 1.361061 -0.762017 -1.330652 10 1 0 2.037108 -1.272155 0.208376 11 1 0 -2.210895 1.227157 -0.272704 12 1 0 -2.210896 -1.227155 0.272705 13 1 0 -0.115700 -2.506221 0.184940 14 1 0 -0.115698 2.506222 -0.184940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547715 5.0411558 2.6739994 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609443955 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: "H:\2017-2018 labs\computational\excercise 2\reactants\1\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=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 19 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= 4.17D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 232 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 -0.028050 -0.027372 -0.035436 0.371965 2 C 0.372943 5.031065 0.371965 -0.035436 -0.027372 -0.028050 3 C -0.028050 0.371965 4.934232 0.665112 -0.032211 -0.039849 4 C -0.027372 -0.035436 0.665112 4.826546 0.435981 -0.032211 5 C -0.035436 -0.027372 -0.032211 0.435981 4.826546 0.665112 6 C 0.371965 -0.028050 -0.039849 -0.032211 0.665112 4.934231 7 H -0.036899 0.359874 -0.041263 -0.007369 0.003809 0.001472 8 H -0.032908 0.364904 -0.029602 0.003142 0.000777 0.003799 9 H 0.359874 -0.036899 0.001472 0.003809 -0.007369 -0.041263 10 H 0.364904 -0.032908 0.003799 0.000777 0.003142 -0.029602 11 H -0.000093 0.006482 -0.050021 0.361585 -0.047882 0.005827 12 H 0.006482 -0.000093 0.005827 -0.047882 0.361585 -0.050021 13 H -0.051529 0.003777 0.000278 0.005068 -0.035830 0.361438 14 H 0.003777 -0.051529 0.361438 -0.035830 0.005068 0.000278 7 8 9 10 11 12 1 C -0.036899 -0.032908 0.359874 0.364904 -0.000093 0.006482 2 C 0.359874 0.364904 -0.036899 -0.032908 0.006482 -0.000093 3 C -0.041263 -0.029602 0.001472 0.003799 -0.050021 0.005827 4 C -0.007369 0.003142 0.003809 0.000777 0.361585 -0.047882 5 C 0.003809 0.000777 -0.007369 0.003142 -0.047882 0.361585 6 C 0.001472 0.003799 -0.041263 -0.029602 0.005827 -0.050021 7 H 0.606490 -0.037742 0.006698 -0.006978 -0.000178 0.000007 8 H -0.037742 0.599606 -0.006978 -0.000081 -0.000148 0.000009 9 H 0.006698 -0.006978 0.606490 -0.037742 0.000007 -0.000178 10 H -0.006978 -0.000081 -0.037742 0.599606 0.000009 -0.000148 11 H -0.000178 -0.000148 0.000007 0.000009 0.614979 -0.005102 12 H 0.000007 0.000009 -0.000178 -0.000148 -0.005102 0.614979 13 H 0.000035 -0.000140 0.002543 -0.004162 -0.000167 -0.008026 14 H 0.002543 -0.004162 0.000035 -0.000140 -0.008026 -0.000167 13 14 1 C -0.051529 0.003777 2 C 0.003777 -0.051529 3 C 0.000278 0.361438 4 C 0.005068 -0.035830 5 C -0.035830 0.005068 6 C 0.361438 0.000278 7 H 0.000035 0.002543 8 H -0.000140 -0.004162 9 H 0.002543 0.000035 10 H -0.004162 -0.000140 11 H -0.000167 -0.008026 12 H -0.008026 -0.000167 13 H 0.600692 0.000013 14 H 0.000013 0.600692 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.115919 5 C -0.115919 6 C -0.123125 7 H 0.149503 8 H 0.139524 9 H 0.149503 10 H 0.139524 11 H 0.122729 12 H 0.122729 13 H 0.126011 14 H 0.126011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009697 2 C -0.009697 3 C 0.002886 4 C 0.006810 5 C 0.006810 6 C 0.002886 APT charges: 1 1 C 0.103924 2 C 0.103924 3 C -0.029413 4 C 0.000927 5 C 0.000927 6 C -0.029413 7 H -0.043327 8 H -0.031001 9 H -0.043327 10 H -0.031001 11 H 0.001357 12 H 0.001357 13 H -0.002467 14 H -0.002467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 2 C 0.029596 3 C -0.031880 4 C 0.002284 5 C 0.002284 6 C -0.031880 Electronic spatial extent (au): = 508.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 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= 2.185609443955D+02 E-N=-9.769113303263D+02 KE= 2.310703016437D+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 --- -12.5878 -7.8221 -4.9410 -0.0005 0.0002 0.0003 Low frequencies --- 189.1885 300.9961 480.9315 Diagonal vibrational polarizability: 0.9949457 1.1421440 3.9889883 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1885 300.9956 480.9315 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 2 6 -0.04 -0.05 0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 3 6 0.02 -0.01 -0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 4 6 0.02 -0.01 -0.09 -0.02 0.03 0.13 0.11 -0.11 0.04 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 0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 7 1 -0.29 -0.28 0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 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 0.07 0.00 -0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 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 0.06 0.03 0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 14 1 0.06 -0.03 -0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 4 5 6 A A A Frequencies -- 519.3754 572.5834 674.7484 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 2 6 0.01 0.02 0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 3 6 -0.03 0.00 0.15 0.00 0.34 0.01 -0.04 0.01 0.06 4 6 0.00 -0.02 -0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 5 6 0.00 0.02 0.17 0.21 -0.03 0.03 0.05 0.04 0.02 6 6 -0.03 0.00 -0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 7 1 0.31 0.07 -0.04 -0.18 0.07 -0.03 0.19 -0.02 -0.03 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 -0.13 -0.05 0.23 -0.03 0.19 0.03 0.13 -0.01 -0.16 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 -0.01 0.02 0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 14 1 -0.01 -0.02 -0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 7 8 9 A A A Frequencies -- 765.2533 781.6814 858.7739 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 0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 2 6 -0.01 -0.03 0.09 0.00 0.01 0.03 0.20 0.16 0.06 3 6 -0.02 -0.05 -0.08 -0.01 0.05 0.03 -0.10 0.13 -0.03 4 6 -0.09 0.06 -0.02 -0.01 0.04 0.13 -0.08 0.02 -0.04 5 6 0.09 0.06 -0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 6 6 0.02 -0.05 -0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 7 1 0.22 0.42 0.03 0.10 0.00 0.01 -0.05 0.04 0.10 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 0.13 -0.16 -0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 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 -0.07 -0.02 0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 14 1 0.07 -0.02 0.16 0.07 -0.02 -0.62 -0.31 0.15 0.06 10 11 12 A A A Frequencies -- 938.2284 971.2256 972.5731 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.05 0.03 0.03 0.09 0.04 -0.03 0.02 0.00 2 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 0.03 0.02 0.00 3 6 -0.08 0.14 -0.03 0.05 0.09 0.00 -0.01 -0.03 0.07 4 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 -0.02 0.01 -0.08 5 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 0.02 0.01 -0.08 6 6 0.08 0.14 -0.03 0.05 -0.09 0.00 0.01 -0.03 0.07 7 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 0.02 -0.08 0.01 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 -0.33 -0.34 0.04 0.11 0.19 0.02 -0.01 0.08 0.05 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 0.23 0.15 -0.05 0.42 -0.11 -0.11 -0.06 -0.09 -0.43 14 1 -0.23 0.15 -0.05 0.42 0.11 0.11 0.06 -0.09 -0.43 13 14 15 A A A Frequencies -- 989.2772 1012.6116 1053.4392 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.17 -0.09 0.03 0.02 0.01 0.18 2 6 0.00 -0.02 0.01 -0.17 -0.09 0.03 0.02 -0.01 -0.18 3 6 -0.01 0.01 0.05 -0.01 0.17 0.01 -0.01 -0.01 0.10 4 6 0.01 -0.02 -0.08 0.17 -0.09 -0.02 0.01 -0.02 0.00 5 6 0.01 0.02 0.08 -0.17 -0.09 -0.02 0.01 0.02 0.00 6 6 -0.01 -0.01 -0.05 0.01 0.17 0.01 -0.01 0.01 -0.10 7 1 0.06 -0.04 0.00 0.09 0.21 -0.02 -0.48 -0.12 -0.09 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 -0.01 0.03 0.02 0.26 -0.19 -0.26 0.28 0.02 -0.29 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 0.04 0.04 0.39 0.00 0.14 -0.21 -0.02 0.04 0.14 14 1 0.04 -0.04 -0.39 0.00 0.14 -0.21 -0.02 -0.04 -0.14 16 17 18 A A A Frequencies -- 1078.0504 1182.5798 1201.1933 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 0.06 0.13 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 2 6 0.06 -0.13 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.05 3 6 -0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 4 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 5 6 -0.01 0.06 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 -0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 7 1 0.21 -0.26 -0.04 0.05 -0.01 0.01 -0.37 0.47 0.00 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 0.18 0.38 0.09 0.16 0.30 0.04 -0.20 -0.23 0.05 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 -0.16 -0.05 -0.04 -0.42 0.02 0.04 -0.13 -0.01 -0.07 14 1 -0.16 0.05 0.04 -0.42 -0.02 -0.04 0.13 -0.01 -0.07 19 20 21 A A A Frequencies -- 1213.4661 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 0.00 -0.02 0.00 0.01 0.06 0.05 0.05 0.07 0.00 2 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 -0.05 0.07 0.00 3 6 -0.04 -0.03 0.01 -0.03 0.02 -0.03 -0.05 -0.01 -0.01 4 6 0.02 0.03 0.01 0.04 0.01 0.00 -0.02 -0.04 0.01 5 6 -0.02 0.03 0.01 0.04 -0.01 0.00 0.02 -0.04 0.01 6 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 0.05 -0.01 -0.01 7 1 -0.05 0.07 0.00 0.10 -0.37 -0.06 0.12 -0.19 -0.02 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 -0.05 -0.12 -0.02 -0.27 -0.42 0.00 -0.23 -0.39 -0.03 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 0.53 -0.04 -0.08 -0.20 -0.02 0.00 -0.33 0.00 0.04 14 1 -0.53 -0.04 -0.08 -0.20 0.02 0.00 0.33 0.00 0.04 22 23 24 A A A Frequencies -- 1379.4020 1418.5326 1456.0629 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 0.05 0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 2 6 0.05 -0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 3 6 -0.03 0.03 0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 4 6 0.02 0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 5 6 0.02 -0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 6 6 -0.03 -0.03 -0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 7 1 -0.26 0.59 0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 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 -0.12 -0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 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 -0.13 -0.02 0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 14 1 -0.13 0.02 -0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 25 26 27 A A A Frequencies -- 1499.0528 1510.5902 1659.4702 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 0.04 -0.03 -0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 2 6 -0.04 -0.03 -0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 0.03 4 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 5 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 7 1 0.42 0.24 -0.09 0.43 0.21 -0.09 -0.10 0.03 0.01 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 -0.16 0.10 0.47 0.15 -0.10 -0.47 -0.21 -0.19 0.08 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 0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 14 1 -0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 28 29 30 A A A Frequencies -- 1724.2951 2979.8666 2991.0238 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0665 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.05 2 6 -0.04 -0.01 0.00 -0.01 0.00 -0.05 -0.02 -0.01 -0.05 3 6 0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.16 0.00 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 -0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 -0.01 0.01 0.10 0.02 0.69 0.09 0.01 0.68 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 0.12 0.03 -0.11 0.04 -0.03 0.04 -0.13 0.08 -0.09 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 0.25 0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 -0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3075.6360 3075.9602 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3609 41.9965 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 2 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 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 0.00 -0.04 0.00 7 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 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 -0.52 0.33 -0.29 0.54 -0.35 0.29 -0.02 0.01 -0.01 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 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 14 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2536 23.5383 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 0.00 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 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 4 6 0.03 -0.02 0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 5 6 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 6 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 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 0.57 -0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 14 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03715 358.00147 674.92208 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 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 0.328043D-43 -43.484069 -100.125769 Total V=0 0.994788D+13 12.997730 29.928380 Vib (Bot) 0.110805D-55 -55.955441 -128.842165 Vib (Bot) 1 0.105820D+01 0.024568 0.056570 Vib (Bot) 2 0.631471D+00 -0.199646 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168083 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336015D+01 0.526358 1.211985 Vib (V=0) 1 0.167038D+01 0.222815 0.513051 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 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018435 -0.000010484 0.000007227 2 6 0.000018441 0.000010505 -0.000007212 3 6 -0.000016769 -0.000000056 -0.000000854 4 6 0.000007855 -0.000016661 0.000001034 5 6 0.000007835 0.000016682 -0.000001042 6 6 -0.000016763 0.000000013 0.000000822 7 1 -0.000001360 -0.000002015 0.000004241 8 1 -0.000005560 0.000000642 -0.000001004 9 1 -0.000001347 0.000002023 -0.000004230 10 1 -0.000005570 -0.000000653 0.000001002 11 1 -0.000001284 0.000001997 -0.000001828 12 1 -0.000001285 -0.000001996 0.000001838 13 1 -0.000001313 -0.000000249 0.000003148 14 1 -0.000001314 0.000000253 -0.000003141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018441 RMS 0.000007564 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012459 RMS 0.000003243 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)= 0.00018734 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 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R2 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R3 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R4 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R5 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R6 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R7 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R8 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R10 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R11 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R12 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 A1 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A2 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A3 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A4 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A7 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A8 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A9 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A10 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A11 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A13 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A14 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A15 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A16 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A17 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A18 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A21 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A22 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A23 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A24 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 D1 -0.73683 0.00000 0.00000 0.00034 0.00034 -0.73648 D2 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D3 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D4 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D5 -2.82143 0.00000 0.00000 0.00040 0.00040 -2.82103 D6 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D7 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D8 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D9 1.22977 0.00000 0.00000 0.00043 0.00043 1.23019 D10 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D11 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D12 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D13 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D14 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D15 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D16 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D17 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D18 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D19 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D20 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D21 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D22 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D23 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D24 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D25 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D26 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D27 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D28 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D29 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 D30 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D31 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D32 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D33 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.695576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9451 -DE/DX = 0.0 ! ! A4 A(6,1,9) 108.4323 -DE/DX = 0.0 ! ! A5 A(6,1,10) 110.8645 -DE/DX = 0.0 ! ! A6 A(9,1,10) 105.9697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5317 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.9451 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.4323 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.8645 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.9697 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4049 -DE/DX = 0.0 ! ! A14 A(2,3,14) 118.6676 -DE/DX = 0.0 ! ! A15 A(4,3,14) 120.8079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7151 -DE/DX = 0.0 ! ! A17 A(3,4,11) 120.7261 -DE/DX = 0.0 ! ! A18 A(5,4,11) 118.5487 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7151 -DE/DX = 0.0 ! ! A20 A(4,5,12) 118.5487 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.7261 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4049 -DE/DX = 0.0 ! ! A23 A(1,6,13) 118.6676 -DE/DX = 0.0 ! ! A24 A(5,6,13) 120.8079 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.2171 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 78.0635 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -165.8783 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 78.0635 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -161.656 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -45.5978 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -165.8783 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -45.5978 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 70.4605 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0857 -DE/DX = 0.0 ! ! D11 D(2,1,6,13) -153.8573 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -90.8342 -DE/DX = 0.0 ! ! D13 D(9,1,6,13) 85.2228 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) 153.2283 -DE/DX = 0.0 ! ! D15 D(10,1,6,13) -30.7147 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0857 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -153.8573 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -90.8342 -DE/DX = 0.0 ! ! D19 D(7,2,3,14) 85.2227 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 153.2283 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -30.7147 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9342 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 176.8888 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) -177.9059 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) 0.917 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7962 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) 167.3556 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 167.3556 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -11.4925 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9342 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -177.9059 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 176.8888 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 0.917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C6H8|YZ20215|26-Fe b-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,1.203199312,0.7365349976,0.225290 61|C,1.2036930144,-0.7357295574,-0.2252739785|C,-0.105004847,-1.423509 216,0.092807248|C,-1.2517708074,-0.7243576626,0.1186882379|C,-1.252256 6927,0.7235154972,-0.1186687689|C,-0.1059601212,1.423436432,-0.0927890 405|H,1.3695073771,-0.7880093432,-1.3151425302|H,2.0457158681,-1.26704 80819,0.2337760181|H,1.3689795487,0.7889257585,1.315159006|H,2.0448650 43,1.2684184996,-0.2337600656|H,-2.2023036267,-1.2221982086,0.29719432 1|H,-2.2031235323,1.2207180759,-0.2971740192|H,-0.1083563345,2.5019858 586,-0.2350003648|H,-0.1066772016,-2.5020600498,0.2350183267||Version= 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 16:55:16 2018.