Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040124/Gau-21139.inp" -scrdir="/home/scan-user-1/run/10040124/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21140. 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: ES64L-G09RevD.01 24-Apr-2013 6-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.431526.cx1/rwf --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) 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=101,11=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=101,11=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 0.13357 -1.42106 -0.0001 C -1.21764 -0.7714 0.0003 C -1.21763 0.77142 -0.00029 C 0.1336 1.42106 0.00007 C 1.28348 0.73085 0.00014 C 1.28347 -0.73087 -0.00013 H 0.11657 -2.50972 -0.00029 H -1.78376 -1.13604 -0.88318 H -1.78287 1.13543 -0.8846 H 0.11661 2.50972 0.00022 H 2.25345 1.22334 0.00038 H 2.25343 -1.22338 -0.00036 H -1.78286 -1.1354 0.88463 H -1.7837 1.13607 0.88322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4993 estimate D2E/DX2 ! ! R2 R(1,6) 1.3411 estimate D2E/DX2 ! ! R3 R(1,7) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.5428 estimate D2E/DX2 ! ! R5 R(2,8) 1.1109 estimate D2E/DX2 ! ! R6 R(2,13) 1.1109 estimate D2E/DX2 ! ! R7 R(3,4) 1.4993 estimate D2E/DX2 ! ! R8 R(3,9) 1.1109 estimate D2E/DX2 ! ! R9 R(3,14) 1.1109 estimate D2E/DX2 ! ! R10 R(4,5) 1.3411 estimate D2E/DX2 ! ! R11 R(4,10) 1.0888 estimate D2E/DX2 ! ! R12 R(5,6) 1.4617 estimate D2E/DX2 ! ! R13 R(5,11) 1.0878 estimate D2E/DX2 ! ! R14 R(6,12) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.3486 estimate D2E/DX2 ! ! A2 A(2,1,7) 114.7833 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.8681 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.6778 estimate D2E/DX2 ! ! A5 A(1,2,8) 108.4726 estimate D2E/DX2 ! ! A6 A(1,2,13) 108.4687 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.1451 estimate D2E/DX2 ! ! A8 A(3,2,13) 109.1461 estimate D2E/DX2 ! ! A9 A(8,2,13) 105.4421 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.6777 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.1463 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.1445 estimate D2E/DX2 ! ! A13 A(4,3,9) 108.469 estimate D2E/DX2 ! ! A14 A(4,3,14) 108.4719 estimate D2E/DX2 ! ! A15 A(9,3,14) 105.4429 estimate D2E/DX2 ! ! A16 A(3,4,5) 123.3486 estimate D2E/DX2 ! ! A17 A(3,4,10) 114.7831 estimate D2E/DX2 ! ! A18 A(5,4,10) 121.8682 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.9736 estimate D2E/DX2 ! ! A20 A(4,5,11) 122.1072 estimate D2E/DX2 ! ! A21 A(6,5,11) 116.9192 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.9736 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.1072 estimate D2E/DX2 ! ! A24 A(5,6,12) 116.9192 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0394 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 123.015 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -122.9343 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9646 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -56.989 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 57.0617 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0041 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 179.9966 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9999 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.0009 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0527 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 122.5636 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -122.6714 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -122.6728 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.0565 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 114.7085 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 122.5629 estimate D2E/DX2 ! ! D18 D(13,2,3,9) -114.8208 estimate D2E/DX2 ! ! D19 D(13,2,3,14) -0.0557 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.0365 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -179.9674 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -122.9378 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 57.0583 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 123.0107 estimate D2E/DX2 ! ! D25 D(14,3,4,10) -56.9932 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -0.0011 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 179.9983 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -179.9969 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.0024 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0172 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.9821 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.9835 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.0172 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133572 -1.421061 -0.000095 2 6 0 -1.217638 -0.771398 0.000295 3 6 0 -1.217625 0.771420 -0.000288 4 6 0 0.133598 1.421059 0.000074 5 6 0 1.283481 0.730846 0.000138 6 6 0 1.283468 -0.730869 -0.000126 7 1 0 0.116565 -2.509722 -0.000287 8 1 0 -1.783760 -1.136044 -0.883182 9 1 0 -1.782867 1.135432 -0.884596 10 1 0 0.116608 2.509720 0.000218 11 1 0 2.253450 1.223337 0.000375 12 1 0 2.253428 -1.223377 -0.000358 13 1 0 -1.782860 -1.135396 0.884625 14 1 0 -1.783702 1.136065 0.883218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499277 0.000000 3 C 2.575404 1.542818 0.000000 4 C 2.842120 2.575404 1.499278 0.000000 5 C 2.439876 2.917590 2.501435 1.341128 0.000000 6 C 1.341129 2.501434 2.917591 2.439876 1.461715 7 H 1.088794 2.191317 3.542027 3.930818 3.444267 8 H 2.130080 1.110852 2.176793 3.315898 3.697770 9 H 3.315228 2.176813 1.110857 2.130038 3.216976 10 H 3.930818 3.542026 2.191316 1.088794 2.127436 11 H 3.389207 4.003426 3.500370 2.129053 1.087836 12 H 2.129053 3.500369 4.003427 3.389207 2.181693 13 H 2.130034 1.110860 2.176812 3.315223 3.696975 14 H 3.315882 2.176786 1.110852 2.130071 3.217397 6 7 8 9 10 6 C 0.000000 7 H 2.127435 0.000000 8 H 3.217428 2.505540 0.000000 9 H 3.696996 4.204402 2.271477 0.000000 10 H 3.444268 5.019442 4.205162 2.505907 0.000000 11 H 2.181693 4.301396 4.758825 4.133129 2.494168 12 H 1.087836 2.494167 4.133508 4.757892 4.301397 13 H 3.216954 2.505924 1.767807 2.878681 4.204405 14 H 3.697739 4.205159 2.877959 1.767814 2.505553 11 12 13 14 11 H 0.000000 12 H 2.446714 0.000000 13 H 4.757869 4.133105 0.000000 14 H 4.133476 4.758791 2.271462 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133572 1.421061 -0.000095 2 6 0 1.217638 0.771398 0.000295 3 6 0 1.217625 -0.771420 -0.000288 4 6 0 -0.133598 -1.421059 0.000074 5 6 0 -1.283481 -0.730846 0.000138 6 6 0 -1.283468 0.730869 -0.000126 7 1 0 -0.116565 2.509722 -0.000287 8 1 0 1.783760 1.136044 -0.883182 9 1 0 1.782867 -1.135432 -0.884596 10 1 0 -0.116608 -2.509720 0.000218 11 1 0 -2.253450 -1.223337 0.000375 12 1 0 -2.253428 1.223377 -0.000358 13 1 0 1.782860 1.135396 0.884625 14 1 0 1.783702 -1.136065 0.883218 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725879 4.9688792 2.5911683 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7499892266 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= 130 RedAO= T EigKep= 9.04D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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=37452126. 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) = -233.426656434 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0101 ********************************************************************** 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) (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 -- -10.18777 -10.18757 -10.18066 -10.18065 -10.17703 Alpha occ. eigenvalues -- -10.17670 -0.82871 -0.73709 -0.73624 -0.61331 Alpha occ. eigenvalues -- -0.58527 -0.49785 -0.46545 -0.45106 -0.42182 Alpha occ. eigenvalues -- -0.40659 -0.38123 -0.35962 -0.32712 -0.31507 Alpha occ. eigenvalues -- -0.30294 -0.20002 Alpha virt. eigenvalues -- -0.01761 0.08819 0.10590 0.12554 0.12799 Alpha virt. eigenvalues -- 0.14610 0.16929 0.17126 0.19624 0.22974 Alpha virt. eigenvalues -- 0.23757 0.25323 0.27338 0.34558 0.45507 Alpha virt. eigenvalues -- 0.47946 0.52026 0.53785 0.53958 0.58233 Alpha virt. eigenvalues -- 0.59173 0.61240 0.63271 0.63539 0.63988 Alpha virt. eigenvalues -- 0.66156 0.68321 0.68504 0.70604 0.76359 Alpha virt. eigenvalues -- 0.82394 0.83271 0.83584 0.85706 0.86135 Alpha virt. eigenvalues -- 0.90011 0.90048 0.91693 0.92191 0.92997 Alpha virt. eigenvalues -- 0.96972 1.06066 1.11834 1.18449 1.20625 Alpha virt. eigenvalues -- 1.23327 1.31466 1.36556 1.41588 1.42145 Alpha virt. eigenvalues -- 1.47514 1.62337 1.66886 1.70215 1.80934 Alpha virt. eigenvalues -- 1.81918 1.83451 1.83669 1.84745 1.85687 Alpha virt. eigenvalues -- 1.94821 1.95724 2.00123 2.00295 2.03533 Alpha virt. eigenvalues -- 2.09719 2.15354 2.19318 2.22374 2.26174 Alpha virt. eigenvalues -- 2.28389 2.34029 2.34328 2.38623 2.40609 Alpha virt. eigenvalues -- 2.45036 2.46556 2.48196 2.49815 2.53774 Alpha virt. eigenvalues -- 2.54280 2.55071 2.58211 2.61009 2.68079 Alpha virt. eigenvalues -- 2.71522 2.72473 2.75942 2.79796 2.87398 Alpha virt. eigenvalues -- 2.93147 3.00096 3.09991 3.20278 3.24833 Alpha virt. eigenvalues -- 3.28021 3.29884 3.34867 3.37142 3.48132 Alpha virt. eigenvalues -- 3.49909 3.79494 4.13463 4.23285 4.29715 Alpha virt. eigenvalues -- 4.48157 4.54732 4.82954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867639 0.373608 -0.030355 -0.031319 -0.036027 0.669952 2 C 0.373608 4.953067 0.343519 -0.030355 -0.030379 -0.029955 3 C -0.030355 0.343519 4.953066 0.373608 -0.029955 -0.030379 4 C -0.031319 -0.030355 0.373608 4.867640 0.669953 -0.036027 5 C -0.036027 -0.030379 -0.029955 0.669953 4.784016 0.421653 6 C 0.669952 -0.029955 -0.030379 -0.036027 0.421653 4.784017 7 H 0.369926 -0.054601 0.004658 0.000135 0.005578 -0.034077 8 H -0.034864 0.374981 -0.032672 0.002058 0.001419 -0.001314 9 H 0.002052 -0.032679 0.374976 -0.034883 -0.001328 0.001423 10 H 0.000135 0.004658 -0.054601 0.369926 -0.034077 0.005578 11 H 0.006491 -0.000062 0.006356 -0.048432 0.372037 -0.048083 12 H -0.048432 0.006356 -0.000062 0.006491 -0.048083 0.372037 13 H -0.034884 0.374977 -0.032679 0.002052 0.001423 -0.001329 14 H 0.002058 -0.032673 0.374982 -0.034865 -0.001315 0.001419 7 8 9 10 11 12 1 C 0.369926 -0.034864 0.002052 0.000135 0.006491 -0.048432 2 C -0.054601 0.374981 -0.032679 0.004658 -0.000062 0.006356 3 C 0.004658 -0.032672 0.374976 -0.054601 0.006356 -0.000062 4 C 0.000135 0.002058 -0.034883 0.369926 -0.048432 0.006491 5 C 0.005578 0.001419 -0.001328 -0.034077 0.372037 -0.048083 6 C -0.034077 -0.001314 0.001423 0.005578 -0.048083 0.372037 7 H 0.640410 -0.001285 -0.000151 0.000009 -0.000167 -0.008589 8 H -0.001285 0.634081 -0.014653 -0.000151 0.000013 -0.000174 9 H -0.000151 -0.014653 0.634088 -0.001272 -0.000174 0.000013 10 H 0.000009 -0.000151 -0.001272 0.640410 -0.008589 -0.000167 11 H -0.000167 0.000013 -0.000174 -0.008589 0.650949 -0.007065 12 H -0.008589 -0.000174 0.000013 -0.000167 -0.007065 0.650949 13 H -0.001272 -0.039849 0.004979 -0.000151 0.000013 -0.000174 14 H -0.000151 0.004971 -0.039848 -0.001284 -0.000174 0.000013 13 14 1 C -0.034884 0.002058 2 C 0.374977 -0.032673 3 C -0.032679 0.374982 4 C 0.002052 -0.034865 5 C 0.001423 -0.001315 6 C -0.001329 0.001419 7 H -0.001272 -0.000151 8 H -0.039849 0.004971 9 H 0.004979 -0.039848 10 H -0.000151 -0.001284 11 H 0.000013 -0.000174 12 H -0.000174 0.000013 13 H 0.634090 -0.014653 14 H -0.014653 0.634079 Mulliken charges: 1 1 C -0.075982 2 C -0.220463 3 C -0.220462 4 C -0.075983 5 C -0.074916 6 C -0.074917 7 H 0.079576 8 H 0.107439 9 H 0.107458 10 H 0.079577 11 H 0.076887 12 H 0.076887 13 H 0.107458 14 H 0.107441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003594 2 C -0.005565 3 C -0.005563 4 C 0.003593 5 C 0.001971 6 C 0.001970 Electronic spatial extent (au): = 516.7545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5487 Y= 0.0000 Z= 0.0000 Tot= 0.5487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1483 YY= -34.8333 ZZ= -38.4658 XY= 0.0000 XZ= 0.0000 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6675 YY= 0.9825 ZZ= -2.6500 XY= 0.0000 XZ= 0.0000 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6375 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.3856 XXY= 0.0001 XXZ= 0.0000 XZZ= 3.7891 YZZ= -0.0001 YYZ= -0.0002 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.8095 YYYY= -305.4844 ZZZZ= -53.6922 XXXY= 0.0000 XXXZ= -0.0003 YYYX= 0.0001 YYYZ= -0.0063 ZZZX= 0.0001 ZZZY= 0.0033 XXYY= -107.0618 XXZZ= -64.1909 YYZZ= -66.5981 XXYZ= -0.0058 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.177499892266D+02 E-N=-9.753289389665D+02 KE= 2.310896303617D+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 0.004358690 -0.005279545 -0.000009420 2 6 -0.011037866 -0.006010185 0.000013441 3 6 -0.011035565 0.006009234 -0.000011768 4 6 0.004357964 0.005279009 0.000009005 5 6 -0.001037270 0.002973811 0.000002311 6 6 -0.001037901 -0.002973557 -0.000002340 7 1 0.003696244 0.000250387 0.000000976 8 1 0.003167286 0.000114759 0.007128078 9 1 0.003160542 -0.000108034 0.007125405 10 1 0.003696501 -0.000250271 0.000000201 11 1 -0.002307970 0.002822909 -0.000001571 12 1 -0.002307885 -0.002823006 0.000000918 13 1 0.003161312 0.000108497 -0.007126133 14 1 0.003165916 -0.000114011 -0.007129103 ------------------------------------------------------------------- Cartesian Forces: Max 0.011037866 RMS 0.004159725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010702272 RMS 0.002965112 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 --- 0.00446 0.01281 0.01469 0.01680 0.02035 Eigenvalues --- 0.02043 0.02381 0.03475 0.03524 0.05370 Eigenvalues --- 0.05658 0.09924 0.09932 0.10070 0.12548 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21967 Eigenvalues --- 0.21994 0.22000 0.27846 0.31400 0.32201 Eigenvalues --- 0.32509 0.32509 0.32510 0.32510 0.34952 Eigenvalues --- 0.34952 0.35064 0.35064 0.35976 0.54240 Eigenvalues --- 0.55989 RFO step: Lambda=-2.54644820D-03 EMin= 4.45605401D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01986390 RMS(Int)= 0.00019372 Iteration 2 RMS(Cart)= 0.00018655 RMS(Int)= 0.00003291 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83322 0.00637 0.00000 0.01948 0.01947 2.85270 R2 2.53437 -0.00281 0.00000 -0.00490 -0.00490 2.52947 R3 2.05752 -0.00031 0.00000 -0.00088 -0.00088 2.05665 R4 2.91550 0.01070 0.00000 0.03749 0.03748 2.95298 R5 2.09921 -0.00732 0.00000 -0.02234 -0.02234 2.07686 R6 2.09922 -0.00732 0.00000 -0.02233 -0.02233 2.07689 R7 2.83322 0.00637 0.00000 0.01948 0.01947 2.85270 R8 2.09922 -0.00732 0.00000 -0.02233 -0.02233 2.07689 R9 2.09921 -0.00732 0.00000 -0.02234 -0.02234 2.07686 R10 2.53437 -0.00281 0.00000 -0.00490 -0.00490 2.52947 R11 2.05752 -0.00031 0.00000 -0.00087 -0.00087 2.05665 R12 2.76224 0.00591 0.00000 0.01600 0.01600 2.77824 R13 2.05571 -0.00078 0.00000 -0.00221 -0.00221 2.05350 R14 2.05571 -0.00078 0.00000 -0.00221 -0.00221 2.05350 A1 2.15284 -0.00115 0.00000 -0.00629 -0.00629 2.14655 A2 2.00335 0.00437 0.00000 0.02651 0.02651 2.02986 A3 2.12700 -0.00322 0.00000 -0.02022 -0.02022 2.10678 A4 2.01896 -0.00087 0.00000 -0.00170 -0.00171 2.01725 A5 1.89320 -0.00063 0.00000 -0.00622 -0.00626 1.88695 A6 1.89314 -0.00063 0.00000 -0.00621 -0.00624 1.88689 A7 1.90494 0.00182 0.00000 0.01637 0.01636 1.92130 A8 1.90496 0.00182 0.00000 0.01639 0.01638 1.92134 A9 1.84031 -0.00162 0.00000 -0.02089 -0.02105 1.81926 A10 2.01896 -0.00087 0.00000 -0.00170 -0.00171 2.01725 A11 1.90496 0.00182 0.00000 0.01639 0.01638 1.92134 A12 1.90493 0.00182 0.00000 0.01637 0.01636 1.92129 A13 1.89314 -0.00063 0.00000 -0.00621 -0.00625 1.88690 A14 1.89319 -0.00063 0.00000 -0.00622 -0.00625 1.88694 A15 1.84033 -0.00162 0.00000 -0.02091 -0.02106 1.81926 A16 2.15284 -0.00115 0.00000 -0.00629 -0.00629 2.14655 A17 2.00334 0.00437 0.00000 0.02651 0.02651 2.02986 A18 2.12700 -0.00322 0.00000 -0.02022 -0.02022 2.10678 A19 2.11139 0.00202 0.00000 0.00799 0.00800 2.11939 A20 2.13117 -0.00467 0.00000 -0.02652 -0.02652 2.10465 A21 2.04062 0.00265 0.00000 0.01853 0.01852 2.05915 A22 2.11139 0.00202 0.00000 0.00799 0.00800 2.11939 A23 2.13117 -0.00467 0.00000 -0.02652 -0.02652 2.10465 A24 2.04062 0.00265 0.00000 0.01853 0.01852 2.05915 D1 0.00069 0.00000 0.00000 0.00017 0.00017 0.00086 D2 2.14702 0.00128 0.00000 0.01561 0.01556 2.16258 D3 -2.14561 -0.00127 0.00000 -0.01531 -0.01526 -2.16087 D4 -3.14097 0.00000 0.00000 0.00007 0.00007 -3.14091 D5 -0.99465 0.00127 0.00000 0.01551 0.01545 -0.97919 D6 0.99592 -0.00128 0.00000 -0.01541 -0.01536 0.98055 D7 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D8 3.14153 0.00000 0.00000 -0.00008 -0.00008 3.14146 D9 -3.14159 0.00000 0.00000 0.00011 0.00010 -3.14149 D10 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D11 -0.00092 0.00000 0.00000 -0.00026 -0.00026 -0.00118 D12 2.13914 -0.00003 0.00000 0.00330 0.00329 2.14242 D13 -2.14102 0.00002 0.00000 -0.00379 -0.00378 -2.14480 D14 -2.14105 0.00002 0.00000 -0.00378 -0.00377 -2.14481 D15 -0.00099 0.00000 0.00000 -0.00022 -0.00022 -0.00121 D16 2.00204 0.00005 0.00000 -0.00732 -0.00729 1.99475 D17 2.13913 -0.00003 0.00000 0.00330 0.00329 2.14241 D18 -2.00400 -0.00005 0.00000 0.00686 0.00683 -1.99717 D19 -0.00097 0.00000 0.00000 -0.00023 -0.00023 -0.00121 D20 0.00064 0.00000 0.00000 0.00020 0.00020 0.00083 D21 -3.14102 0.00000 0.00000 0.00009 0.00009 -3.14093 D22 -2.14567 -0.00127 0.00000 -0.01528 -0.01523 -2.16090 D23 0.99586 -0.00128 0.00000 -0.01539 -0.01534 0.98052 D24 2.14694 0.00128 0.00000 0.01564 0.01559 2.16254 D25 -0.99472 0.00128 0.00000 0.01554 0.01549 -0.97923 D26 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D27 3.14156 0.00000 0.00000 -0.00010 -0.00009 3.14147 D28 -3.14154 0.00000 0.00000 0.00008 0.00008 -3.14146 D29 0.00004 0.00000 0.00000 0.00002 0.00001 0.00006 D30 -0.00030 0.00000 0.00000 -0.00008 -0.00008 -0.00038 D31 3.14128 0.00000 0.00000 -0.00001 -0.00001 3.14127 D32 3.14130 0.00000 0.00000 -0.00002 -0.00002 3.14129 D33 -0.00030 0.00000 0.00000 0.00005 0.00005 -0.00025 Item Value Threshold Converged? Maximum Force 0.010702 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.061811 0.001800 NO RMS Displacement 0.019828 0.001200 NO Predicted change in Energy=-1.288973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135562 -1.433120 -0.000164 2 6 0 -1.226050 -0.781315 0.000355 3 6 0 -1.226036 0.781336 -0.000347 4 6 0 0.135588 1.433117 0.000153 5 6 0 1.277701 0.735080 0.000195 6 6 0 1.277687 -0.735104 -0.000192 7 1 0 0.149273 -2.521364 -0.000353 8 1 0 -1.786046 -1.159073 -0.866574 9 1 0 -1.784974 1.158376 -0.868288 10 1 0 0.149317 2.521361 0.000316 11 1 0 2.237349 1.244905 0.000446 12 1 0 2.237326 -1.244946 -0.000448 13 1 0 -1.784974 -1.158341 0.868312 14 1 0 -1.786004 1.159098 0.866599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509581 0.000000 3 C 2.599570 1.562651 0.000000 4 C 2.866236 2.599570 1.509582 0.000000 5 C 2.450627 2.927152 2.504164 1.338535 0.000000 6 C 1.338536 2.504164 2.927153 2.450627 1.470184 7 H 1.088331 2.217946 3.577612 3.954505 3.446415 8 H 2.125640 1.099028 2.197532 3.341158 3.704814 9 H 3.340351 2.197576 1.099041 2.125612 3.211451 10 H 3.954505 3.577611 2.217946 1.088331 2.112829 11 H 3.404310 4.012567 3.494272 2.110171 1.086668 12 H 2.110172 3.494271 4.012568 3.404310 2.200315 13 H 2.125608 1.099042 2.197573 3.340346 3.703869 14 H 3.341150 2.197528 1.099028 2.125636 3.211967 6 7 8 9 10 6 C 0.000000 7 H 2.112829 0.000000 8 H 3.211982 2.520246 0.000000 9 H 3.703883 4.246776 2.317450 0.000000 10 H 3.446416 5.042725 4.247673 2.520651 0.000000 11 H 2.200315 4.306373 4.766397 4.115977 2.447287 12 H 1.086667 2.447286 4.116440 4.765291 4.306373 13 H 3.211436 2.520659 1.734886 2.895333 4.246776 14 H 3.704798 4.247670 2.894444 1.734888 2.520253 11 12 13 14 11 H 0.000000 12 H 2.489851 0.000000 13 H 4.765277 4.115962 0.000000 14 H 4.116425 4.766381 2.317440 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138343 1.433119 -0.000164 2 6 0 1.223272 0.781321 0.000355 3 6 0 1.223267 -0.781330 -0.000347 4 6 0 -0.138353 -1.433118 0.000153 5 6 0 -1.280470 -0.735087 0.000195 6 6 0 -1.280465 0.735096 -0.000192 7 1 0 -0.152060 2.521363 -0.000353 8 1 0 1.783267 1.159082 -0.866574 9 1 0 1.782207 -1.158367 -0.868288 10 1 0 -0.152077 -2.521362 0.000316 11 1 0 -2.240115 -1.244918 0.000446 12 1 0 -2.240106 1.244933 -0.000449 13 1 0 1.782195 1.158350 0.868311 14 1 0 1.783237 -1.159089 0.866599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9891453 4.9711708 2.5667972 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0840829042 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= 130 RedAO= T EigKep= 9.45D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000000 -0.000003 Ang= 0.00 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=37452126. 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) = -233.427880882 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.000608398 0.000216866 -0.000002515 2 6 -0.000938612 0.000366129 0.000002247 3 6 -0.000937676 -0.000366368 -0.000001572 4 6 -0.000608927 -0.000216915 0.000002218 5 6 0.000930992 -0.002097260 -0.000003810 6 6 0.000930942 0.002097247 0.000003513 7 1 0.000622995 0.000255955 -0.000001750 8 1 0.000061224 0.000781745 -0.000163513 9 1 0.000066579 -0.000782464 -0.000166320 10 1 0.000623092 -0.000255955 0.000002325 11 1 -0.000134834 0.000532046 0.000000537 12 1 -0.000134819 -0.000532063 -0.000000625 13 1 0.000066660 0.000782524 0.000166045 14 1 0.000060781 -0.000781486 0.000163218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097260 RMS 0.000645040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002138897 RMS 0.000497868 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= -1.22D-03 DEPred=-1.29D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4427D-01 Trust test= 9.50D-01 RLast= 1.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01284 0.01449 0.01655 0.02017 Eigenvalues --- 0.02034 0.02364 0.03429 0.03486 0.05291 Eigenvalues --- 0.05657 0.09998 0.10122 0.10635 0.12562 Eigenvalues --- 0.14547 0.16000 0.16000 0.16001 0.21923 Eigenvalues --- 0.22000 0.22169 0.29273 0.30911 0.31413 Eigenvalues --- 0.32509 0.32510 0.32510 0.32623 0.34952 Eigenvalues --- 0.34952 0.35064 0.35073 0.37483 0.54298 Eigenvalues --- 0.56266 RFO step: Lambda=-8.19479636D-05 EMin= 4.44250810D-03 Quartic linear search produced a step of -0.03465. Iteration 1 RMS(Cart)= 0.00399077 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85270 0.00064 -0.00067 0.00328 0.00261 2.85530 R2 2.52947 0.00054 0.00017 0.00054 0.00071 2.53018 R3 2.05665 -0.00025 0.00003 -0.00074 -0.00071 2.05593 R4 2.95298 -0.00214 -0.00130 -0.00461 -0.00590 2.94708 R5 2.07686 -0.00017 0.00077 -0.00200 -0.00123 2.07563 R6 2.07689 -0.00017 0.00077 -0.00200 -0.00123 2.07566 R7 2.85270 0.00064 -0.00067 0.00328 0.00261 2.85530 R8 2.07689 -0.00017 0.00077 -0.00200 -0.00123 2.07566 R9 2.07686 -0.00017 0.00077 -0.00200 -0.00123 2.07563 R10 2.52947 0.00054 0.00017 0.00054 0.00071 2.53018 R11 2.05665 -0.00025 0.00003 -0.00074 -0.00071 2.05593 R12 2.77824 -0.00183 -0.00055 -0.00388 -0.00443 2.77381 R13 2.05350 0.00013 0.00008 0.00021 0.00029 2.05379 R14 2.05350 0.00013 0.00008 0.00021 0.00029 2.05379 A1 2.14655 0.00064 0.00022 0.00260 0.00282 2.14936 A2 2.02986 0.00033 -0.00092 0.00415 0.00323 2.03309 A3 2.10678 -0.00096 0.00070 -0.00675 -0.00605 2.10073 A4 2.01725 -0.00026 0.00006 -0.00135 -0.00129 2.01596 A5 1.88695 0.00046 0.00022 0.00310 0.00331 1.89025 A6 1.88689 0.00046 0.00022 0.00307 0.00328 1.89018 A7 1.92130 -0.00046 -0.00057 -0.00379 -0.00436 1.91694 A8 1.92134 -0.00046 -0.00057 -0.00378 -0.00434 1.91700 A9 1.81926 0.00034 0.00073 0.00345 0.00417 1.82343 A10 2.01725 -0.00026 0.00006 -0.00135 -0.00129 2.01596 A11 1.92134 -0.00046 -0.00057 -0.00378 -0.00435 1.91700 A12 1.92129 -0.00046 -0.00057 -0.00379 -0.00436 1.91694 A13 1.88690 0.00046 0.00022 0.00307 0.00328 1.89018 A14 1.88694 0.00046 0.00022 0.00310 0.00331 1.89025 A15 1.81926 0.00034 0.00073 0.00345 0.00416 1.82343 A16 2.14655 0.00064 0.00022 0.00260 0.00282 2.14936 A17 2.02986 0.00033 -0.00092 0.00415 0.00323 2.03309 A18 2.10678 -0.00096 0.00070 -0.00675 -0.00605 2.10073 A19 2.11939 -0.00038 -0.00028 -0.00125 -0.00153 2.11786 A20 2.10465 -0.00036 0.00092 -0.00419 -0.00327 2.10138 A21 2.05915 0.00074 -0.00064 0.00544 0.00479 2.06394 A22 2.11939 -0.00038 -0.00028 -0.00125 -0.00153 2.11786 A23 2.10465 -0.00036 0.00092 -0.00419 -0.00327 2.10138 A24 2.05915 0.00074 -0.00064 0.00544 0.00479 2.06394 D1 0.00086 0.00000 -0.00001 0.00026 0.00025 0.00111 D2 2.16258 -0.00042 -0.00054 -0.00325 -0.00379 2.15878 D3 -2.16087 0.00042 0.00053 0.00376 0.00429 -2.15657 D4 -3.14091 0.00000 0.00000 0.00019 0.00019 -3.14072 D5 -0.97919 -0.00042 -0.00054 -0.00332 -0.00386 -0.98305 D6 0.98055 0.00042 0.00053 0.00369 0.00423 0.98478 D7 -0.00007 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D8 3.14146 0.00000 0.00000 -0.00005 -0.00005 3.14141 D9 -3.14149 0.00000 0.00000 0.00004 0.00003 -3.14145 D10 0.00005 0.00000 0.00000 0.00002 0.00002 0.00006 D11 -0.00118 0.00000 0.00001 -0.00035 -0.00034 -0.00152 D12 2.14242 0.00005 -0.00011 -0.00030 -0.00041 2.14201 D13 -2.14480 -0.00006 0.00013 -0.00043 -0.00030 -2.14510 D14 -2.14481 -0.00006 0.00013 -0.00043 -0.00030 -2.14511 D15 -0.00121 0.00000 0.00001 -0.00037 -0.00036 -0.00158 D16 1.99475 -0.00011 0.00025 -0.00051 -0.00026 1.99450 D17 2.14241 0.00005 -0.00011 -0.00029 -0.00041 2.14201 D18 -1.99717 0.00011 -0.00024 -0.00024 -0.00048 -1.99765 D19 -0.00121 0.00000 0.00001 -0.00038 -0.00037 -0.00157 D20 0.00083 0.00000 -0.00001 0.00027 0.00026 0.00110 D21 -3.14093 0.00000 0.00000 0.00021 0.00020 -3.14073 D22 -2.16090 0.00042 0.00053 0.00378 0.00431 -2.15659 D23 0.98052 0.00042 0.00053 0.00371 0.00425 0.98477 D24 2.16254 -0.00042 -0.00054 -0.00323 -0.00377 2.15876 D25 -0.97923 -0.00042 -0.00054 -0.00329 -0.00384 -0.98306 D26 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00009 D27 3.14147 0.00000 0.00000 -0.00005 -0.00005 3.14142 D28 -3.14146 0.00000 0.00000 0.00002 0.00002 -3.14144 D29 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D30 -0.00038 0.00000 0.00000 -0.00009 -0.00008 -0.00047 D31 3.14127 0.00000 0.00000 -0.00007 -0.00007 3.14120 D32 3.14129 0.00000 0.00000 -0.00008 -0.00008 3.14121 D33 -0.00025 0.00000 0.00000 -0.00006 -0.00006 -0.00031 Item Value Threshold Converged? Maximum Force 0.002139 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.012033 0.001800 NO RMS Displacement 0.003991 0.001200 NO Predicted change in Energy=-4.258555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135833 -1.430397 -0.000242 2 6 0 -1.227862 -0.779753 0.000440 3 6 0 -1.227848 0.779774 -0.000430 4 6 0 0.135858 1.430394 0.000237 5 6 0 1.279357 0.733907 0.000258 6 6 0 1.279344 -0.733931 -0.000262 7 1 0 0.154456 -2.518191 -0.000501 8 1 0 -1.788521 -1.152880 -0.867243 9 1 0 -1.787127 1.152008 -0.869402 10 1 0 0.154501 2.518188 0.000484 11 1 0 2.236685 1.248399 0.000586 12 1 0 2.236662 -1.248440 -0.000598 13 1 0 -1.787134 -1.151975 0.869422 14 1 0 -1.788486 1.152908 0.867263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510960 0.000000 3 C 2.597014 1.559527 0.000000 4 C 2.860792 2.597014 1.510961 0.000000 5 C 2.447828 2.928705 2.507625 1.338912 0.000000 6 C 1.338912 2.507625 2.928706 2.447828 1.467838 7 H 1.087953 2.221030 3.575939 3.948629 3.441155 8 H 2.128812 1.098378 2.191089 3.336024 3.704645 9 H 3.334971 2.191142 1.098391 2.128765 3.214723 10 H 3.948629 3.575939 2.221030 1.087953 2.109256 11 H 3.404340 4.014534 3.496083 2.108695 1.086820 12 H 2.108695 3.496083 4.014534 3.404340 2.201393 13 H 2.128764 1.098392 2.191140 3.334968 3.703426 14 H 3.336021 2.191087 1.098378 2.128811 3.215420 6 7 8 9 10 6 C 0.000000 7 H 2.109256 0.000000 8 H 3.215426 2.527939 0.000000 9 H 3.703433 4.242063 2.304890 0.000000 10 H 3.441155 5.036379 4.243232 2.528451 0.000000 11 H 2.201393 4.303821 4.766712 4.117916 2.438822 12 H 1.086820 2.438822 4.118532 4.765276 4.303822 13 H 3.214716 2.528455 1.736665 2.886494 4.242062 14 H 3.704638 4.243231 2.885337 1.736666 2.527942 11 12 13 14 11 H 0.000000 12 H 2.496839 0.000000 13 H 4.765269 4.117909 0.000000 14 H 4.118525 4.766705 2.304885 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138592 1.430396 -0.000243 2 6 0 1.225108 0.779763 0.000440 3 6 0 1.225108 -0.779764 -0.000430 4 6 0 -0.138593 -1.430396 0.000236 5 6 0 -1.282098 -0.733918 0.000258 6 6 0 -1.282097 0.733920 -0.000263 7 1 0 -0.157224 2.518190 -0.000502 8 1 0 1.785764 1.152894 -0.867243 9 1 0 1.784390 -1.151994 -0.869402 10 1 0 -0.157227 -2.518189 0.000484 11 1 0 -2.239421 -1.248418 0.000586 12 1 0 -2.239420 1.248421 -0.000598 13 1 0 1.784377 1.151989 0.869422 14 1 0 1.785749 -1.152894 0.867263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0066386 4.9591309 2.5683569 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1414085484 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= 130 RedAO= T EigKep= 9.45D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.427925700 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0101 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 -0.000733019 -0.000086332 -0.000002512 2 6 0.000234955 -0.000254926 0.000001194 3 6 0.000235247 0.000254901 -0.000000947 4 6 -0.000733233 0.000086329 0.000002505 5 6 0.000388011 -0.000818074 -0.000003190 6 6 0.000387997 0.000818058 0.000003037 7 1 0.000097868 -0.000038736 -0.000002291 8 1 0.000051933 -0.000031892 -0.000196750 9 1 0.000057760 0.000031426 -0.000203325 10 1 0.000097903 0.000038727 0.000002525 11 1 -0.000097501 0.000196538 0.000000796 12 1 -0.000097506 -0.000196536 -0.000000846 13 1 0.000057751 -0.000031484 0.000203182 14 1 0.000051833 0.000032001 0.000196623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818074 RMS 0.000278793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389928 RMS 0.000125352 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= -4.48D-05 DEPred=-4.26D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.7899D-01 7.0230D-02 Trust test= 1.05D+00 RLast= 2.34D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 Eigenvalues --- 0.00445 0.01284 0.01446 0.01649 0.02011 Eigenvalues --- 0.02036 0.02362 0.03445 0.03500 0.05316 Eigenvalues --- 0.05452 0.09963 0.10101 0.10684 0.12548 Eigenvalues --- 0.12945 0.16000 0.16000 0.16098 0.21931 Eigenvalues --- 0.22000 0.22307 0.29765 0.31409 0.32405 Eigenvalues --- 0.32509 0.32510 0.32510 0.34399 0.34952 Eigenvalues --- 0.35051 0.35064 0.35306 0.36338 0.54287 Eigenvalues --- 0.55816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24051308D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05552 -0.05552 Iteration 1 RMS(Cart)= 0.00080730 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85530 -0.00036 0.00014 -0.00106 -0.00092 2.85438 R2 2.53018 0.00037 0.00004 0.00066 0.00069 2.53087 R3 2.05593 0.00004 -0.00004 0.00012 0.00008 2.05601 R4 2.94708 0.00021 -0.00033 0.00096 0.00063 2.94771 R5 2.07563 0.00014 -0.00007 0.00037 0.00030 2.07593 R6 2.07566 0.00014 -0.00007 0.00037 0.00031 2.07596 R7 2.85530 -0.00036 0.00014 -0.00106 -0.00092 2.85438 R8 2.07566 0.00014 -0.00007 0.00037 0.00031 2.07596 R9 2.07563 0.00014 -0.00007 0.00037 0.00030 2.07593 R10 2.53018 0.00037 0.00004 0.00066 0.00069 2.53087 R11 2.05593 0.00004 -0.00004 0.00012 0.00008 2.05601 R12 2.77381 -0.00039 -0.00025 -0.00111 -0.00135 2.77246 R13 2.05379 0.00001 0.00002 0.00001 0.00003 2.05382 R14 2.05379 0.00001 0.00002 0.00001 0.00003 2.05382 A1 2.14936 0.00000 0.00016 0.00007 0.00023 2.14959 A2 2.03309 0.00010 0.00018 0.00072 0.00090 2.03399 A3 2.10073 -0.00010 -0.00034 -0.00080 -0.00113 2.09960 A4 2.01596 0.00001 -0.00007 -0.00008 -0.00016 2.01581 A5 1.89025 -0.00005 0.00018 -0.00077 -0.00059 1.88966 A6 1.89018 -0.00005 0.00018 -0.00080 -0.00062 1.88956 A7 1.91694 0.00001 -0.00024 0.00013 -0.00011 1.91682 A8 1.91700 0.00001 -0.00024 0.00015 -0.00009 1.91690 A9 1.82343 0.00008 0.00023 0.00153 0.00176 1.82519 A10 2.01596 0.00001 -0.00007 -0.00008 -0.00015 2.01581 A11 1.91700 0.00001 -0.00024 0.00015 -0.00009 1.91690 A12 1.91694 0.00001 -0.00024 0.00013 -0.00011 1.91682 A13 1.89018 -0.00005 0.00018 -0.00080 -0.00062 1.88956 A14 1.89025 -0.00005 0.00018 -0.00077 -0.00059 1.88966 A15 1.82343 0.00008 0.00023 0.00153 0.00176 1.82519 A16 2.14936 0.00000 0.00016 0.00007 0.00023 2.14959 A17 2.03309 0.00010 0.00018 0.00072 0.00090 2.03399 A18 2.10073 -0.00010 -0.00034 -0.00080 -0.00113 2.09960 A19 2.11786 -0.00001 -0.00008 0.00001 -0.00008 2.11778 A20 2.10138 -0.00022 -0.00018 -0.00159 -0.00177 2.09962 A21 2.06394 0.00023 0.00027 0.00158 0.00184 2.06579 A22 2.11786 -0.00001 -0.00008 0.00001 -0.00008 2.11778 A23 2.10138 -0.00022 -0.00018 -0.00159 -0.00177 2.09962 A24 2.06394 0.00023 0.00027 0.00158 0.00184 2.06579 D1 0.00111 0.00000 0.00001 0.00037 0.00038 0.00149 D2 2.15878 -0.00002 -0.00021 -0.00014 -0.00035 2.15843 D3 -2.15657 0.00002 0.00024 0.00087 0.00111 -2.15547 D4 -3.14072 0.00000 0.00001 0.00029 0.00030 -3.14042 D5 -0.98305 -0.00002 -0.00021 -0.00022 -0.00043 -0.98348 D6 0.98478 0.00002 0.00023 0.00079 0.00102 0.98580 D7 -0.00011 0.00000 0.00000 -0.00003 -0.00003 -0.00014 D8 3.14141 0.00000 0.00000 -0.00006 -0.00007 3.14135 D9 -3.14145 0.00000 0.00000 0.00005 0.00006 -3.14140 D10 0.00006 0.00000 0.00000 0.00002 0.00002 0.00009 D11 -0.00152 0.00000 -0.00002 -0.00051 -0.00053 -0.00205 D12 2.14201 -0.00006 -0.00002 -0.00153 -0.00155 2.14046 D13 -2.14510 0.00005 -0.00002 0.00047 0.00045 -2.14465 D14 -2.14511 0.00005 -0.00002 0.00047 0.00046 -2.14465 D15 -0.00158 0.00000 -0.00002 -0.00054 -0.00056 -0.00213 D16 1.99450 0.00011 -0.00001 0.00146 0.00145 1.99594 D17 2.14201 -0.00006 -0.00002 -0.00152 -0.00155 2.14046 D18 -1.99765 -0.00011 -0.00003 -0.00253 -0.00256 -2.00021 D19 -0.00157 0.00000 -0.00002 -0.00054 -0.00056 -0.00213 D20 0.00110 0.00000 0.00001 0.00038 0.00039 0.00149 D21 -3.14073 0.00000 0.00001 0.00029 0.00031 -3.14043 D22 -2.15659 0.00002 0.00024 0.00088 0.00112 -2.15547 D23 0.98477 0.00002 0.00024 0.00079 0.00103 0.98580 D24 2.15876 -0.00002 -0.00021 -0.00012 -0.00033 2.15843 D25 -0.98306 -0.00002 -0.00021 -0.00021 -0.00042 -0.98349 D26 -0.00009 0.00000 0.00000 -0.00004 -0.00004 -0.00013 D27 3.14142 0.00000 0.00000 -0.00007 -0.00007 3.14135 D28 -3.14144 0.00000 0.00000 0.00005 0.00005 -3.14139 D29 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D30 -0.00047 0.00000 0.00000 -0.00016 -0.00016 -0.00063 D31 3.14120 0.00000 0.00000 -0.00012 -0.00013 3.14107 D32 3.14121 0.00000 0.00000 -0.00013 -0.00013 3.14107 D33 -0.00031 0.00000 0.00000 -0.00010 -0.00010 -0.00041 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.002670 0.001800 NO RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-2.632525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135333 -1.430143 -0.000362 2 6 0 -1.228024 -0.779919 0.000572 3 6 0 -1.228010 0.779940 -0.000562 4 6 0 0.135358 1.430140 0.000359 5 6 0 1.279224 0.733549 0.000366 6 6 0 1.279211 -0.733572 -0.000374 7 1 0 0.155107 -2.517958 -0.000733 8 1 0 -1.788156 -1.153128 -0.867614 9 1 0 -1.786275 1.151985 -0.870471 10 1 0 0.155152 2.517954 0.000726 11 1 0 2.235615 1.249812 0.000818 12 1 0 2.235593 -1.249853 -0.000835 13 1 0 -1.786285 -1.151954 0.870488 14 1 0 -1.788126 1.153158 0.867632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510474 0.000000 3 C 2.596762 1.559860 0.000000 4 C 2.860284 2.596762 1.510475 0.000000 5 C 2.447458 2.928631 2.507663 1.339279 0.000000 6 C 1.339279 2.507663 2.928631 2.447458 1.467121 7 H 1.087994 2.221223 3.576191 3.948147 3.440339 8 H 2.128068 1.098536 2.191415 3.335650 3.704290 9 H 3.334225 2.191487 1.098553 2.128001 3.214145 10 H 3.948147 3.576191 2.221223 1.087994 2.108943 11 H 3.404901 4.014549 3.495352 2.107985 1.086836 12 H 2.107985 3.495352 4.014549 3.404901 2.201936 13 H 2.128000 1.098553 2.191486 3.334223 3.702645 14 H 3.335649 2.191414 1.098536 2.128068 3.215099 6 7 8 9 10 6 C 0.000000 7 H 2.108943 0.000000 8 H 3.215101 2.527947 0.000000 9 H 3.702648 4.241921 2.305116 0.000000 10 H 3.440339 5.035912 4.243502 2.528634 0.000000 11 H 2.201936 4.304022 4.766449 4.116348 2.436496 12 H 1.086836 2.436496 4.117186 4.764506 4.304022 13 H 3.214143 2.528636 1.738104 2.887745 4.241920 14 H 3.704287 4.243502 2.886180 1.738104 2.527948 11 12 13 14 11 H 0.000000 12 H 2.499665 0.000000 13 H 4.764503 4.116345 0.000000 14 H 4.117184 4.766447 2.305114 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138273 1.430142 -0.000362 2 6 0 1.225089 0.779930 0.000572 3 6 0 1.225089 -0.779930 -0.000562 4 6 0 -0.138273 -1.430142 0.000359 5 6 0 -1.282145 -0.733560 0.000365 6 6 0 -1.282145 0.733561 -0.000374 7 1 0 -0.158057 2.517956 -0.000733 8 1 0 1.785219 1.153144 -0.867614 9 1 0 1.783357 -1.151970 -0.870471 10 1 0 -0.158058 -2.517956 0.000725 11 1 0 -2.238532 -1.249832 0.000818 12 1 0 -2.238532 1.249832 -0.000835 13 1 0 1.783348 1.151969 0.870488 14 1 0 1.785209 -1.153143 0.867631 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0072827 4.9598074 2.5688396 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1522164866 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= 130 RedAO= T EigKep= 9.44D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452126. 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) = -233.427928685 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0101 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 -0.000138236 0.000007828 -0.000003737 2 6 0.000113894 -0.000135615 0.000001211 3 6 0.000113930 0.000135632 -0.000001112 4 6 -0.000138276 -0.000007837 0.000003723 5 6 0.000092311 -0.000173414 -0.000004317 6 6 0.000092303 0.000173413 0.000004257 7 1 -0.000000005 -0.000013129 -0.000003182 8 1 -0.000026632 -0.000011794 -0.000004372 9 1 -0.000019563 0.000011404 -0.000013733 10 1 0.000000002 0.000013127 0.000003270 11 1 -0.000021743 0.000033912 0.000001222 12 1 -0.000021745 -0.000033911 -0.000001235 13 1 -0.000019585 -0.000011443 0.000013681 14 1 -0.000026655 0.000011824 0.000004325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173414 RMS 0.000066386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113039 RMS 0.000028969 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 1 2 3 4 DE= -2.99D-06 DEPred=-2.63D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-03 DXNew= 5.7899D-01 2.1401D-02 Trust test= 1.13D+00 RLast= 7.13D-03 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00440 0.01284 0.01445 0.01648 0.02009 Eigenvalues --- 0.02037 0.02361 0.03449 0.03504 0.05317 Eigenvalues --- 0.05871 0.09959 0.10095 0.10321 0.12298 Eigenvalues --- 0.12544 0.16000 0.16000 0.16012 0.21934 Eigenvalues --- 0.22000 0.22302 0.29865 0.31409 0.32117 Eigenvalues --- 0.32461 0.32509 0.32510 0.32513 0.34916 Eigenvalues --- 0.34952 0.35062 0.35064 0.36463 0.54286 Eigenvalues --- 0.54297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.17767271D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16093 -0.16691 0.00599 Iteration 1 RMS(Cart)= 0.00037162 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85438 -0.00008 -0.00016 -0.00012 -0.00028 2.85410 R2 2.53087 0.00009 0.00011 0.00010 0.00021 2.53108 R3 2.05601 0.00001 0.00002 0.00002 0.00004 2.05605 R4 2.94771 0.00011 0.00014 0.00028 0.00041 2.94812 R5 2.07593 0.00002 0.00006 0.00001 0.00006 2.07599 R6 2.07596 0.00002 0.00006 0.00002 0.00008 2.07604 R7 2.85438 -0.00008 -0.00016 -0.00012 -0.00028 2.85410 R8 2.07596 0.00002 0.00006 0.00002 0.00008 2.07604 R9 2.07593 0.00002 0.00006 0.00001 0.00006 2.07599 R10 2.53087 0.00009 0.00011 0.00010 0.00021 2.53108 R11 2.05601 0.00001 0.00002 0.00002 0.00004 2.05605 R12 2.77246 -0.00009 -0.00019 -0.00017 -0.00036 2.77210 R13 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05382 R14 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05382 A1 2.14959 0.00001 0.00002 0.00008 0.00010 2.14969 A2 2.03399 -0.00001 0.00013 -0.00008 0.00004 2.03404 A3 2.09960 -0.00001 -0.00015 0.00000 -0.00014 2.09946 A4 2.01581 -0.00001 -0.00002 -0.00006 -0.00008 2.01573 A5 1.88966 0.00001 -0.00011 0.00023 0.00012 1.88978 A6 1.88956 0.00001 -0.00012 0.00020 0.00008 1.88963 A7 1.91682 0.00000 0.00001 -0.00005 -0.00004 1.91678 A8 1.91690 0.00000 0.00001 -0.00002 -0.00001 1.91690 A9 1.82519 -0.00001 0.00026 -0.00033 -0.00007 1.82512 A10 2.01581 -0.00001 -0.00002 -0.00006 -0.00008 2.01573 A11 1.91690 0.00000 0.00001 -0.00002 -0.00001 1.91690 A12 1.91682 0.00000 0.00001 -0.00005 -0.00004 1.91678 A13 1.88956 0.00001 -0.00012 0.00020 0.00008 1.88963 A14 1.88966 0.00001 -0.00011 0.00023 0.00012 1.88978 A15 1.82519 -0.00001 0.00026 -0.00033 -0.00007 1.82512 A16 2.14959 0.00001 0.00002 0.00008 0.00010 2.14969 A17 2.03399 -0.00001 0.00013 -0.00008 0.00004 2.03404 A18 2.09960 -0.00001 -0.00015 0.00000 -0.00014 2.09946 A19 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A20 2.09962 -0.00004 -0.00026 -0.00013 -0.00040 2.09922 A21 2.06579 0.00004 0.00027 0.00015 0.00042 2.06621 A22 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A23 2.09962 -0.00004 -0.00026 -0.00013 -0.00040 2.09922 A24 2.06579 0.00004 0.00027 0.00015 0.00042 2.06621 D1 0.00149 0.00000 0.00006 0.00051 0.00057 0.00206 D2 2.15843 0.00000 -0.00003 0.00059 0.00055 2.15899 D3 -2.15547 0.00000 0.00015 0.00042 0.00057 -2.15490 D4 -3.14042 0.00000 0.00005 0.00040 0.00044 -3.13998 D5 -0.98348 0.00000 -0.00005 0.00048 0.00043 -0.98305 D6 0.98580 0.00000 0.00014 0.00031 0.00045 0.98625 D7 -0.00014 0.00000 0.00000 -0.00005 -0.00005 -0.00019 D8 3.14135 0.00000 -0.00001 -0.00008 -0.00009 3.14125 D9 -3.14140 0.00000 0.00001 0.00007 0.00008 -3.14132 D10 0.00009 0.00000 0.00000 0.00003 0.00003 0.00012 D11 -0.00205 0.00000 -0.00008 -0.00070 -0.00078 -0.00284 D12 2.14046 0.00000 -0.00025 -0.00050 -0.00074 2.13972 D13 -2.14465 -0.00001 0.00007 -0.00093 -0.00085 -2.14550 D14 -2.14465 -0.00001 0.00008 -0.00093 -0.00085 -2.14550 D15 -0.00213 0.00000 -0.00009 -0.00073 -0.00081 -0.00295 D16 1.99594 -0.00001 0.00023 -0.00116 -0.00092 1.99502 D17 2.14046 0.00000 -0.00025 -0.00050 -0.00074 2.13972 D18 -2.00021 0.00001 -0.00041 -0.00030 -0.00070 -2.00091 D19 -0.00213 0.00000 -0.00009 -0.00073 -0.00081 -0.00295 D20 0.00149 0.00000 0.00006 0.00051 0.00057 0.00206 D21 -3.14043 0.00000 0.00005 0.00040 0.00045 -3.13998 D22 -2.15547 0.00000 0.00015 0.00042 0.00058 -2.15490 D23 0.98580 0.00000 0.00014 0.00031 0.00045 0.98625 D24 2.15843 0.00000 -0.00003 0.00059 0.00056 2.15899 D25 -0.98349 0.00000 -0.00004 0.00048 0.00043 -0.98305 D26 -0.00013 0.00000 -0.00001 -0.00005 -0.00005 -0.00019 D27 3.14135 0.00000 -0.00001 -0.00009 -0.00010 3.14125 D28 -3.14139 0.00000 0.00001 0.00007 0.00007 -3.14132 D29 0.00009 0.00000 0.00000 0.00003 0.00003 0.00012 D30 -0.00063 0.00000 -0.00003 -0.00021 -0.00024 -0.00087 D31 3.14107 0.00000 -0.00002 -0.00018 -0.00020 3.14088 D32 3.14107 0.00000 -0.00002 -0.00018 -0.00020 3.14088 D33 -0.00041 0.00000 -0.00002 -0.00014 -0.00015 -0.00056 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.400134D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5105 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3393 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5599 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0985 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0986 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5105 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0986 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0985 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3393 -DE/DX = 0.0001 ! ! R11 R(4,10) 1.088 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4671 -DE/DX = -0.0001 ! ! R13 R(5,11) 1.0868 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.1626 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.5393 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2981 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.4973 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.2698 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.2635 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.8259 -DE/DX = 0.0 ! ! A8 A(3,2,13) 109.8305 -DE/DX = 0.0 ! ! A9 A(8,2,13) 104.5757 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.4973 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.8305 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.8258 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.2636 -DE/DX = 0.0 ! ! A14 A(4,3,14) 108.2697 -DE/DX = 0.0 ! ! A15 A(9,3,14) 104.5757 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.1626 -DE/DX = 0.0 ! ! A17 A(3,4,10) 116.5393 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.2981 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.3401 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.2991 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.3608 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3401 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.2991 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.3608 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0856 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 123.6692 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -123.4991 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -179.9328 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -56.3492 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 56.4824 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0078 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.9858 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.9888 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0049 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.1177 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 122.6395 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -122.8793 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -122.8794 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.1222 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 114.359 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 122.6394 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -114.6034 -DE/DX = 0.0 ! ! D19 D(13,2,3,14) -0.1222 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.0853 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -179.9331 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -123.4995 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 56.4821 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 123.6688 -DE/DX = 0.0 ! ! D25 D(14,3,4,10) -56.3496 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0076 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 179.9859 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -179.9885 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.005 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -0.0361 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 179.9701 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.9703 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135333 -1.430143 -0.000362 2 6 0 -1.228024 -0.779919 0.000572 3 6 0 -1.228010 0.779940 -0.000562 4 6 0 0.135358 1.430140 0.000359 5 6 0 1.279224 0.733549 0.000366 6 6 0 1.279211 -0.733572 -0.000374 7 1 0 0.155107 -2.517958 -0.000733 8 1 0 -1.788156 -1.153128 -0.867614 9 1 0 -1.786275 1.151985 -0.870471 10 1 0 0.155152 2.517954 0.000726 11 1 0 2.235615 1.249812 0.000818 12 1 0 2.235593 -1.249853 -0.000835 13 1 0 -1.786285 -1.151954 0.870488 14 1 0 -1.788126 1.153158 0.867632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510474 0.000000 3 C 2.596762 1.559860 0.000000 4 C 2.860284 2.596762 1.510475 0.000000 5 C 2.447458 2.928631 2.507663 1.339279 0.000000 6 C 1.339279 2.507663 2.928631 2.447458 1.467121 7 H 1.087994 2.221223 3.576191 3.948147 3.440339 8 H 2.128068 1.098536 2.191415 3.335650 3.704290 9 H 3.334225 2.191487 1.098553 2.128001 3.214145 10 H 3.948147 3.576191 2.221223 1.087994 2.108943 11 H 3.404901 4.014549 3.495352 2.107985 1.086836 12 H 2.107985 3.495352 4.014549 3.404901 2.201936 13 H 2.128000 1.098553 2.191486 3.334223 3.702645 14 H 3.335649 2.191414 1.098536 2.128068 3.215099 6 7 8 9 10 6 C 0.000000 7 H 2.108943 0.000000 8 H 3.215101 2.527947 0.000000 9 H 3.702648 4.241921 2.305116 0.000000 10 H 3.440339 5.035912 4.243502 2.528634 0.000000 11 H 2.201936 4.304022 4.766449 4.116348 2.436496 12 H 1.086836 2.436496 4.117186 4.764506 4.304022 13 H 3.214143 2.528636 1.738104 2.887745 4.241920 14 H 3.704287 4.243502 2.886180 1.738104 2.527948 11 12 13 14 11 H 0.000000 12 H 2.499665 0.000000 13 H 4.764503 4.116345 0.000000 14 H 4.117184 4.766447 2.305114 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138273 1.430142 -0.000362 2 6 0 1.225089 0.779930 0.000572 3 6 0 1.225089 -0.779930 -0.000562 4 6 0 -0.138273 -1.430142 0.000359 5 6 0 -1.282145 -0.733560 0.000365 6 6 0 -1.282145 0.733561 -0.000374 7 1 0 -0.158057 2.517956 -0.000733 8 1 0 1.785219 1.153144 -0.867614 9 1 0 1.783357 -1.151970 -0.870471 10 1 0 -0.158058 -2.517956 0.000725 11 1 0 -2.238532 -1.249832 0.000818 12 1 0 -2.238532 1.249832 -0.000835 13 1 0 1.783348 1.151969 0.870488 14 1 0 1.785209 -1.153143 0.867631 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0072827 4.9598074 2.5688396 ********************************************************************** 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) (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 -- -10.18769 -10.18752 -10.18072 -10.18072 -10.17677 Alpha occ. eigenvalues -- -10.17645 -0.82583 -0.73643 -0.73530 -0.61671 Alpha occ. eigenvalues -- -0.58283 -0.49703 -0.46728 -0.44908 -0.41879 Alpha occ. eigenvalues -- -0.40677 -0.38101 -0.36148 -0.32677 -0.31650 Alpha occ. eigenvalues -- -0.30228 -0.20139 Alpha virt. eigenvalues -- -0.01591 0.09165 0.10653 0.12739 0.13241 Alpha virt. eigenvalues -- 0.14689 0.16586 0.16928 0.19704 0.23050 Alpha virt. eigenvalues -- 0.23435 0.25138 0.27106 0.34235 0.44965 Alpha virt. eigenvalues -- 0.48089 0.51738 0.53225 0.53976 0.58361 Alpha virt. eigenvalues -- 0.59302 0.61215 0.62554 0.63561 0.64030 Alpha virt. eigenvalues -- 0.66185 0.68419 0.69058 0.70625 0.76334 Alpha virt. eigenvalues -- 0.83202 0.83271 0.83838 0.86107 0.86147 Alpha virt. eigenvalues -- 0.90090 0.90871 0.91470 0.91882 0.93255 Alpha virt. eigenvalues -- 0.96859 1.06813 1.11628 1.18135 1.21098 Alpha virt. eigenvalues -- 1.23683 1.31859 1.36827 1.41488 1.42472 Alpha virt. eigenvalues -- 1.47040 1.61289 1.65283 1.68937 1.79190 Alpha virt. eigenvalues -- 1.81957 1.83225 1.83416 1.84763 1.84916 Alpha virt. eigenvalues -- 1.94447 1.95125 1.99746 2.02118 2.02973 Alpha virt. eigenvalues -- 2.11452 2.16535 2.21431 2.22663 2.25526 Alpha virt. eigenvalues -- 2.28706 2.34754 2.35517 2.38793 2.38883 Alpha virt. eigenvalues -- 2.45707 2.46647 2.48089 2.49912 2.53414 Alpha virt. eigenvalues -- 2.53863 2.55446 2.58837 2.61272 2.66688 Alpha virt. eigenvalues -- 2.72098 2.72319 2.77418 2.81731 2.86959 Alpha virt. eigenvalues -- 2.93325 3.00294 3.10278 3.23094 3.25214 Alpha virt. eigenvalues -- 3.29369 3.30509 3.35411 3.39392 3.46742 Alpha virt. eigenvalues -- 3.52252 3.78328 4.12974 4.23253 4.29259 Alpha virt. eigenvalues -- 4.47918 4.54243 4.82239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868824 0.371617 -0.028247 -0.030232 -0.035831 0.670025 2 C 0.371617 4.947507 0.344524 -0.028247 -0.029585 -0.030723 3 C -0.028247 0.344524 4.947507 0.371617 -0.030723 -0.029585 4 C -0.030232 -0.028247 0.371617 4.868824 0.670025 -0.035831 5 C -0.035831 -0.029585 -0.030723 0.670025 4.782298 0.422098 6 C 0.670025 -0.030723 -0.029585 -0.035831 0.422098 4.782298 7 H 0.369580 -0.052673 0.004223 0.000125 0.005642 -0.034015 8 H -0.034461 0.376058 -0.031146 0.001793 0.001365 -0.001178 9 H 0.001781 -0.031155 0.376057 -0.034496 -0.001210 0.001372 10 H 0.000125 0.004223 -0.052673 0.369580 -0.034015 0.005642 11 H 0.006253 -0.000063 0.006529 -0.049069 0.371966 -0.047232 12 H -0.049069 0.006529 -0.000063 0.006253 -0.047232 0.371966 13 H -0.034496 0.376057 -0.031155 0.001781 0.001372 -0.001210 14 H 0.001793 -0.031146 0.376059 -0.034461 -0.001178 0.001365 7 8 9 10 11 12 1 C 0.369580 -0.034461 0.001781 0.000125 0.006253 -0.049069 2 C -0.052673 0.376058 -0.031155 0.004223 -0.000063 0.006529 3 C 0.004223 -0.031146 0.376057 -0.052673 0.006529 -0.000063 4 C 0.000125 0.001793 -0.034496 0.369580 -0.049069 0.006253 5 C 0.005642 0.001365 -0.001210 -0.034015 0.371966 -0.047232 6 C -0.034015 -0.001178 0.001372 0.005642 -0.047232 0.371966 7 H 0.639442 -0.001004 -0.000131 0.000008 -0.000164 -0.009556 8 H -0.001004 0.629605 -0.013167 -0.000131 0.000011 -0.000181 9 H -0.000131 -0.013167 0.629604 -0.000980 -0.000182 0.000012 10 H 0.000008 -0.000131 -0.000980 0.639442 -0.009556 -0.000164 11 H -0.000164 0.000011 -0.000182 -0.009556 0.651608 -0.006367 12 H -0.009556 -0.000181 0.000012 -0.000164 -0.006367 0.651608 13 H -0.000980 -0.042019 0.004740 -0.000131 0.000012 -0.000182 14 H -0.000131 0.004724 -0.042019 -0.001004 -0.000181 0.000011 13 14 1 C -0.034496 0.001793 2 C 0.376057 -0.031146 3 C -0.031155 0.376059 4 C 0.001781 -0.034461 5 C 0.001372 -0.001178 6 C -0.001210 0.001365 7 H -0.000980 -0.000131 8 H -0.042019 0.004724 9 H 0.004740 -0.042019 10 H -0.000131 -0.001004 11 H 0.000012 -0.000181 12 H -0.000182 0.000011 13 H 0.629604 -0.013167 14 H -0.013167 0.629605 Mulliken charges: 1 1 C -0.077663 2 C -0.222923 3 C -0.222923 4 C -0.077663 5 C -0.074990 6 C -0.074990 7 H 0.079635 8 H 0.109731 9 H 0.109774 10 H 0.079635 11 H 0.076436 12 H 0.076436 13 H 0.109774 14 H 0.109731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001972 2 C -0.003418 3 C -0.003418 4 C 0.001972 5 C 0.001446 6 C 0.001446 Electronic spatial extent (au): = 519.6966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5668 Y= 0.0000 Z= 0.0000 Tot= 0.5668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1433 YY= -34.5293 ZZ= -38.5227 XY= 0.0000 XZ= 0.0000 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5884 YY= 1.2025 ZZ= -2.7909 XY= 0.0000 XZ= 0.0000 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8051 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.1356 XXY= 0.0000 XXZ= 0.0000 XZZ= 3.7303 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6156 YYYY= -308.0264 ZZZZ= -53.2108 XXXY= 0.0000 XXXZ= -0.0005 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0005 ZZZY= 0.0225 XXYY= -106.6080 XXZZ= -64.2774 YYZZ= -67.1456 XXYZ= -0.0061 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 2.171522164866D+02 E-N=-9.741395860239D+02 KE= 2.310855655417D+02 1\1\GINC-CX1-102-17-2\FOpt\RB3LYP\6-31G(d,p)\C6H8\SCAN-USER-1\06-Nov-2 017\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine\\Title Card Required\\0,1\C,0.1353327411,-1.4301434438,-0.00036 20578\C,-1.2280237263,-0.7799192867,0.0005721967\C,-1.2280099171,0.779 9402336,-0.0005615669\C,0.1353581413,1.4301402419,0.0003594328\C,1.279 2241645,0.7335487072,0.000365686\C,1.2792111427,-0.7335722186,-0.00037 42203\H,0.1551074129,-2.5179576447,-0.0007325755\H,-1.7881564299,-1.15 31284803,-0.8676140357\H,-1.7862748894,1.1519854308,-0.8704706671\H,0. 1551520406,2.5179540954,0.0007255204\H,2.2356154892,1.2498120597,0.000 8183816\H,2.235593296,-1.2498525552,-0.0008348268\H,-1.7862853909,-1.1 519535242,0.8704881784\H,-1.7881260747,1.1531583848,0.8676315542\\Vers ion=ES64L-G09RevD.01\State=1-A\HF=-233.4279287\RMSD=2.128e-09\RMSF=6.6 39e-05\Dipole=-0.2229967,0.000002,0.0000008\Quadrupole=1.180967,0.8940 025,-2.0749695,-0.0000027,-0.0000132,0.0007666\PG=C01 [X(C6H8)]\\@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 4 minutes 28.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 6 18:10:44 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1353327411,-1.4301434438,-0.0003620578 C,0,-1.2280237263,-0.7799192867,0.0005721967 C,0,-1.2280099171,0.7799402336,-0.0005615669 C,0,0.1353581413,1.4301402419,0.0003594328 C,0,1.2792241645,0.7335487072,0.000365686 C,0,1.2792111427,-0.7335722186,-0.0003742203 H,0,0.1551074129,-2.5179576447,-0.0007325755 H,0,-1.7881564299,-1.1531284803,-0.8676140357 H,0,-1.7862748894,1.1519854308,-0.8704706671 H,0,0.1551520406,2.5179540954,0.0007255204 H,0,2.2356154892,1.2498120597,0.0008183816 H,0,2.235593296,-1.2498525552,-0.0008348268 H,0,-1.7862853909,-1.1519535242,0.8704881784 H,0,-1.7881260747,1.1531583848,0.8676315542 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5105 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3393 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5599 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0985 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0986 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5105 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0986 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0985 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3393 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.088 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4671 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0868 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0868 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.1626 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.5393 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2981 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.4973 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 108.2698 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 108.2635 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.8259 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 109.8305 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 104.5757 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.4973 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.8305 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.8258 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.2636 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 108.2697 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 104.5757 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 123.1626 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 116.5393 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.2981 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.3401 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.2991 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.3608 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.3401 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.2991 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.3608 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0856 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 123.6692 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -123.4991 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -179.9328 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -56.3492 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 56.4824 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0078 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.9858 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.9888 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0049 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -0.1177 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 122.6395 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -122.8793 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -122.8794 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.1222 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 114.359 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 122.6394 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -114.6034 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,14) -0.1222 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.0853 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -179.9331 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -123.4995 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 56.4821 calculate D2E/DX2 analytically ! ! D24 D(14,3,4,5) 123.6688 calculate D2E/DX2 analytically ! ! D25 D(14,3,4,10) -56.3496 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -0.0076 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 179.9859 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -179.9885 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.005 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -0.0361 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 179.9701 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 179.9703 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.0235 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135333 -1.430143 -0.000362 2 6 0 -1.228024 -0.779919 0.000572 3 6 0 -1.228010 0.779940 -0.000562 4 6 0 0.135358 1.430140 0.000359 5 6 0 1.279224 0.733549 0.000366 6 6 0 1.279211 -0.733572 -0.000374 7 1 0 0.155107 -2.517958 -0.000733 8 1 0 -1.788156 -1.153128 -0.867614 9 1 0 -1.786275 1.151985 -0.870471 10 1 0 0.155152 2.517954 0.000726 11 1 0 2.235615 1.249812 0.000818 12 1 0 2.235593 -1.249853 -0.000835 13 1 0 -1.786285 -1.151954 0.870488 14 1 0 -1.788126 1.153158 0.867632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510474 0.000000 3 C 2.596762 1.559860 0.000000 4 C 2.860284 2.596762 1.510475 0.000000 5 C 2.447458 2.928631 2.507663 1.339279 0.000000 6 C 1.339279 2.507663 2.928631 2.447458 1.467121 7 H 1.087994 2.221223 3.576191 3.948147 3.440339 8 H 2.128068 1.098536 2.191415 3.335650 3.704290 9 H 3.334225 2.191487 1.098553 2.128001 3.214145 10 H 3.948147 3.576191 2.221223 1.087994 2.108943 11 H 3.404901 4.014549 3.495352 2.107985 1.086836 12 H 2.107985 3.495352 4.014549 3.404901 2.201936 13 H 2.128000 1.098553 2.191486 3.334223 3.702645 14 H 3.335649 2.191414 1.098536 2.128068 3.215099 6 7 8 9 10 6 C 0.000000 7 H 2.108943 0.000000 8 H 3.215101 2.527947 0.000000 9 H 3.702648 4.241921 2.305116 0.000000 10 H 3.440339 5.035912 4.243502 2.528634 0.000000 11 H 2.201936 4.304022 4.766449 4.116348 2.436496 12 H 1.086836 2.436496 4.117186 4.764506 4.304022 13 H 3.214143 2.528636 1.738104 2.887745 4.241920 14 H 3.704287 4.243502 2.886180 1.738104 2.527948 11 12 13 14 11 H 0.000000 12 H 2.499665 0.000000 13 H 4.764503 4.116345 0.000000 14 H 4.117184 4.766447 2.305114 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138273 1.430142 -0.000362 2 6 0 1.225089 0.779930 0.000572 3 6 0 1.225089 -0.779930 -0.000562 4 6 0 -0.138273 -1.430142 0.000359 5 6 0 -1.282145 -0.733560 0.000365 6 6 0 -1.282145 0.733561 -0.000374 7 1 0 -0.158057 2.517956 -0.000733 8 1 0 1.785219 1.153144 -0.867614 9 1 0 1.783357 -1.151970 -0.870471 10 1 0 -0.158058 -2.517956 0.000725 11 1 0 -2.238532 -1.249832 0.000818 12 1 0 -2.238532 1.249832 -0.000835 13 1 0 1.783348 1.151969 0.870488 14 1 0 1.785209 -1.153143 0.867631 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0072827 4.9598074 2.5688396 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1522164866 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= 130 RedAO= T EigKep= 9.44D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.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=37452126. 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) = -233.427928685 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 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=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 8.02D+01 7.11D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.18D+01 1.16D+00. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 9.20D-02 9.95D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.19D-04 3.51D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 2.25D-07 9.24D-05. 22 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.55D-10 2.08D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.28D-13 5.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 58.30 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) (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 -- -10.18769 -10.18752 -10.18072 -10.18072 -10.17677 Alpha occ. eigenvalues -- -10.17645 -0.82583 -0.73643 -0.73530 -0.61671 Alpha occ. eigenvalues -- -0.58283 -0.49703 -0.46728 -0.44908 -0.41879 Alpha occ. eigenvalues -- -0.40677 -0.38101 -0.36148 -0.32677 -0.31650 Alpha occ. eigenvalues -- -0.30228 -0.20139 Alpha virt. eigenvalues -- -0.01591 0.09165 0.10653 0.12739 0.13241 Alpha virt. eigenvalues -- 0.14689 0.16586 0.16928 0.19704 0.23050 Alpha virt. eigenvalues -- 0.23435 0.25138 0.27106 0.34234 0.44965 Alpha virt. eigenvalues -- 0.48089 0.51738 0.53225 0.53976 0.58361 Alpha virt. eigenvalues -- 0.59302 0.61215 0.62554 0.63561 0.64030 Alpha virt. eigenvalues -- 0.66185 0.68419 0.69058 0.70625 0.76334 Alpha virt. eigenvalues -- 0.83202 0.83271 0.83838 0.86107 0.86147 Alpha virt. eigenvalues -- 0.90090 0.90871 0.91470 0.91882 0.93255 Alpha virt. eigenvalues -- 0.96859 1.06813 1.11628 1.18135 1.21098 Alpha virt. eigenvalues -- 1.23683 1.31859 1.36827 1.41488 1.42472 Alpha virt. eigenvalues -- 1.47040 1.61289 1.65283 1.68937 1.79190 Alpha virt. eigenvalues -- 1.81957 1.83225 1.83416 1.84763 1.84916 Alpha virt. eigenvalues -- 1.94447 1.95125 1.99746 2.02118 2.02973 Alpha virt. eigenvalues -- 2.11452 2.16535 2.21431 2.22663 2.25526 Alpha virt. eigenvalues -- 2.28706 2.34754 2.35517 2.38793 2.38883 Alpha virt. eigenvalues -- 2.45707 2.46647 2.48089 2.49912 2.53414 Alpha virt. eigenvalues -- 2.53863 2.55446 2.58837 2.61272 2.66688 Alpha virt. eigenvalues -- 2.72098 2.72319 2.77418 2.81731 2.86959 Alpha virt. eigenvalues -- 2.93325 3.00294 3.10278 3.23094 3.25214 Alpha virt. eigenvalues -- 3.29369 3.30509 3.35411 3.39392 3.46742 Alpha virt. eigenvalues -- 3.52252 3.78328 4.12974 4.23253 4.29259 Alpha virt. eigenvalues -- 4.47918 4.54243 4.82239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868825 0.371617 -0.028247 -0.030232 -0.035831 0.670025 2 C 0.371617 4.947507 0.344524 -0.028247 -0.029585 -0.030723 3 C -0.028247 0.344524 4.947507 0.371617 -0.030723 -0.029585 4 C -0.030232 -0.028247 0.371617 4.868825 0.670025 -0.035831 5 C -0.035831 -0.029585 -0.030723 0.670025 4.782298 0.422098 6 C 0.670025 -0.030723 -0.029585 -0.035831 0.422098 4.782298 7 H 0.369580 -0.052673 0.004223 0.000125 0.005642 -0.034015 8 H -0.034461 0.376058 -0.031146 0.001793 0.001365 -0.001178 9 H 0.001781 -0.031155 0.376057 -0.034496 -0.001210 0.001372 10 H 0.000125 0.004223 -0.052673 0.369580 -0.034015 0.005642 11 H 0.006253 -0.000063 0.006529 -0.049069 0.371966 -0.047232 12 H -0.049069 0.006529 -0.000063 0.006253 -0.047232 0.371966 13 H -0.034496 0.376057 -0.031155 0.001781 0.001372 -0.001210 14 H 0.001793 -0.031146 0.376059 -0.034461 -0.001178 0.001365 7 8 9 10 11 12 1 C 0.369580 -0.034461 0.001781 0.000125 0.006253 -0.049069 2 C -0.052673 0.376058 -0.031155 0.004223 -0.000063 0.006529 3 C 0.004223 -0.031146 0.376057 -0.052673 0.006529 -0.000063 4 C 0.000125 0.001793 -0.034496 0.369580 -0.049069 0.006253 5 C 0.005642 0.001365 -0.001210 -0.034015 0.371966 -0.047232 6 C -0.034015 -0.001178 0.001372 0.005642 -0.047232 0.371966 7 H 0.639442 -0.001004 -0.000131 0.000008 -0.000164 -0.009556 8 H -0.001004 0.629605 -0.013167 -0.000131 0.000011 -0.000181 9 H -0.000131 -0.013167 0.629604 -0.000980 -0.000182 0.000012 10 H 0.000008 -0.000131 -0.000980 0.639442 -0.009556 -0.000164 11 H -0.000164 0.000011 -0.000182 -0.009556 0.651608 -0.006367 12 H -0.009556 -0.000181 0.000012 -0.000164 -0.006367 0.651608 13 H -0.000980 -0.042019 0.004740 -0.000131 0.000012 -0.000182 14 H -0.000131 0.004724 -0.042019 -0.001004 -0.000181 0.000011 13 14 1 C -0.034496 0.001793 2 C 0.376057 -0.031146 3 C -0.031155 0.376059 4 C 0.001781 -0.034461 5 C 0.001372 -0.001178 6 C -0.001210 0.001365 7 H -0.000980 -0.000131 8 H -0.042019 0.004724 9 H 0.004740 -0.042019 10 H -0.000131 -0.001004 11 H 0.000012 -0.000181 12 H -0.000182 0.000011 13 H 0.629604 -0.013167 14 H -0.013167 0.629605 Mulliken charges: 1 1 C -0.077663 2 C -0.222923 3 C -0.222923 4 C -0.077663 5 C -0.074990 6 C -0.074990 7 H 0.079635 8 H 0.109731 9 H 0.109774 10 H 0.079635 11 H 0.076436 12 H 0.076436 13 H 0.109774 14 H 0.109731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001972 2 C -0.003418 3 C -0.003418 4 C 0.001972 5 C 0.001446 6 C 0.001446 APT charges: 1 1 C -0.012732 2 C 0.082683 3 C 0.082683 4 C -0.012732 5 C 0.004961 6 C 0.004961 7 H -0.008145 8 H -0.034080 9 H -0.034120 10 H -0.008145 11 H 0.001433 12 H 0.001433 13 H -0.034120 14 H -0.034080 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020877 2 C 0.014483 3 C 0.014483 4 C -0.020877 5 C 0.006394 6 C 0.006394 Electronic spatial extent (au): = 519.6966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5668 Y= 0.0000 Z= 0.0000 Tot= 0.5668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1433 YY= -34.5293 ZZ= -38.5227 XY= 0.0000 XZ= 0.0000 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5884 YY= 1.2025 ZZ= -2.7909 XY= 0.0000 XZ= 0.0000 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8051 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.1356 XXY= 0.0000 XXZ= 0.0000 XZZ= 3.7303 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6156 YYYY= -308.0264 ZZZZ= -53.2108 XXXY= 0.0000 XXXZ= -0.0005 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0005 ZZZY= 0.0225 XXYY= -106.6080 XXZZ= -64.2774 YYZZ= -67.1456 XXYZ= -0.0061 YYXZ= -0.0002 ZZXY= 0.0000 N-N= 2.171522164866D+02 E-N=-9.741395889543D+02 KE= 2.310855663820D+02 Exact polarizability: 70.564 0.000 70.807 0.000 -0.007 33.529 Approx polarizability: 107.062 0.000 106.704 0.000 -0.011 49.514 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 --- -154.1931 -9.0722 -3.5170 0.0007 0.0007 0.0009 Low frequencies --- 1.1710 291.7809 478.7143 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4614146 1.0509671 3.7313636 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 -- -154.1920 291.7809 478.7143 Red. masses -- 1.6700 2.2969 2.1356 Frc consts -- 0.0234 0.1152 0.2883 IR Inten -- 0.0000 0.1191 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.19 0.00 0.00 -0.14 2 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.04 3 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.07 0.00 0.00 0.19 0.00 0.00 0.14 5 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 6 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.18 7 1 0.00 0.00 -0.15 0.00 0.00 0.47 0.00 0.00 0.06 8 1 0.24 0.15 0.36 -0.24 -0.03 -0.22 0.23 -0.01 0.12 9 1 -0.24 0.15 -0.36 -0.24 0.03 -0.22 -0.23 -0.01 -0.12 10 1 0.00 0.00 0.15 0.00 0.00 0.47 0.00 0.00 -0.06 11 1 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 -0.56 12 1 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 0.56 13 1 -0.24 -0.15 0.36 0.24 0.03 -0.22 -0.23 0.01 0.12 14 1 0.24 -0.15 -0.36 0.24 -0.03 -0.22 0.23 0.01 -0.12 4 5 6 A A A Frequencies -- 523.7686 583.7238 652.8978 Red. masses -- 5.6838 6.4574 1.0744 Frc consts -- 0.9187 1.2964 0.2698 IR Inten -- 2.8464 0.3450 52.4063 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.05 0.00 -0.01 0.38 0.00 0.00 0.00 0.03 2 6 0.22 0.23 0.00 -0.21 0.07 0.00 0.00 0.00 0.03 3 6 -0.22 0.23 0.00 -0.21 -0.07 0.00 0.00 0.00 0.03 4 6 -0.16 -0.05 0.00 -0.01 -0.38 0.00 0.00 0.00 0.03 5 6 -0.21 -0.20 0.00 0.23 -0.04 0.00 0.00 0.00 0.03 6 6 0.21 -0.20 0.00 0.23 0.04 0.00 0.00 0.00 0.03 7 1 -0.17 -0.06 0.00 -0.07 0.38 0.00 0.00 0.00 -0.46 8 1 0.24 0.15 -0.02 -0.09 -0.08 0.01 -0.19 -0.07 -0.13 9 1 -0.25 0.15 0.02 -0.09 0.08 0.01 -0.20 0.07 -0.13 10 1 0.17 -0.06 0.00 -0.07 -0.38 0.00 0.00 0.00 -0.46 11 1 -0.30 -0.04 0.00 0.07 0.26 0.00 0.00 0.00 -0.41 12 1 0.30 -0.04 0.00 0.07 -0.26 0.00 0.00 0.00 -0.41 13 1 0.25 0.15 0.02 -0.09 -0.08 -0.01 0.20 0.07 -0.13 14 1 -0.24 0.15 -0.02 -0.09 0.08 -0.01 0.19 -0.07 -0.13 7 8 9 A A A Frequencies -- 785.0336 828.9819 835.0522 Red. masses -- 1.4800 4.2690 1.3553 Frc consts -- 0.5374 1.7285 0.5568 IR Inten -- 0.0000 0.9215 4.8482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.12 0.15 0.00 0.00 0.00 -0.08 2 6 0.00 0.00 -0.04 0.23 0.22 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.04 0.23 -0.22 0.00 0.00 0.00 0.09 4 6 0.00 0.00 0.02 -0.12 -0.15 0.00 0.00 0.00 -0.08 5 6 0.00 0.00 0.14 -0.11 -0.02 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 -0.14 -0.11 0.02 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.62 -0.35 0.15 0.00 0.00 0.00 0.14 8 1 0.12 0.00 0.03 0.20 0.22 -0.02 -0.21 -0.34 -0.19 9 1 -0.12 0.00 -0.03 0.20 -0.22 -0.02 -0.21 0.34 -0.19 10 1 0.00 0.00 -0.62 -0.35 -0.15 0.00 0.00 0.00 0.14 11 1 0.00 0.00 -0.27 -0.16 0.05 0.00 0.00 0.00 0.26 12 1 0.00 0.00 0.27 -0.16 -0.05 0.00 0.00 0.00 0.26 13 1 -0.12 0.00 0.03 0.20 0.22 0.02 0.21 0.34 -0.19 14 1 0.12 0.00 -0.03 0.20 -0.22 0.02 0.21 -0.34 -0.19 10 11 12 A A A Frequencies -- 917.7317 962.6785 970.3361 Red. masses -- 2.2269 2.9052 6.0974 Frc consts -- 1.1050 1.5863 3.3825 IR Inten -- 10.9636 0.7040 4.5319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.15 0.00 -0.05 -0.11 0.00 -0.02 -0.25 0.00 2 6 0.14 -0.05 0.00 -0.03 0.10 0.00 0.25 0.10 0.00 3 6 -0.14 -0.05 0.00 -0.03 -0.10 0.00 -0.25 0.10 0.00 4 6 0.09 0.15 0.00 -0.05 0.11 0.00 0.02 -0.25 0.00 5 6 0.04 -0.04 0.00 0.12 0.22 0.00 0.28 0.15 0.00 6 6 -0.04 -0.04 0.00 0.12 -0.22 0.00 -0.28 0.15 0.00 7 1 -0.24 0.15 0.00 -0.45 -0.12 0.00 0.09 -0.24 0.00 8 1 0.26 -0.27 -0.01 -0.08 0.14 -0.01 0.19 0.11 -0.03 9 1 -0.26 -0.27 0.01 -0.08 -0.14 -0.01 -0.19 0.10 0.04 10 1 0.24 0.15 0.00 -0.45 0.12 0.00 -0.09 -0.24 0.00 11 1 0.16 -0.25 0.00 0.05 0.38 0.00 0.31 0.08 0.00 12 1 -0.16 -0.25 0.00 0.05 -0.38 0.00 -0.31 0.08 0.00 13 1 0.26 -0.27 0.01 -0.08 0.14 0.01 0.19 0.10 0.04 14 1 -0.26 -0.27 -0.01 -0.08 -0.14 0.01 -0.19 0.11 -0.03 13 14 15 A A A Frequencies -- 984.4202 996.9928 1033.3080 Red. masses -- 1.2397 1.2138 1.9579 Frc consts -- 0.7078 0.7108 1.2317 IR Inten -- 0.3668 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.12 2 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.17 3 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.17 4 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.12 5 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.02 7 1 0.00 0.00 0.46 0.00 0.00 -0.38 0.00 0.00 0.29 8 1 0.02 -0.04 -0.01 -0.09 0.00 -0.02 -0.40 -0.10 -0.14 9 1 0.02 0.04 -0.01 0.09 0.00 0.02 0.40 -0.10 0.14 10 1 0.00 0.00 0.46 0.00 0.00 0.38 0.00 0.00 -0.29 11 1 0.00 0.00 -0.52 0.00 0.00 -0.57 0.00 0.00 -0.06 12 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 0.06 13 1 -0.02 0.04 -0.01 0.09 0.00 -0.02 0.40 0.10 -0.14 14 1 -0.02 -0.04 -0.01 -0.09 0.00 0.02 -0.40 0.10 0.14 16 17 18 A A A Frequencies -- 1092.0141 1199.4020 1215.7204 Red. masses -- 1.9326 1.0172 1.0905 Frc consts -- 1.3578 0.8621 0.9496 IR Inten -- 2.3976 0.5008 0.0303 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 2 6 -0.07 0.16 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 3 6 -0.07 -0.16 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 4 6 0.06 0.05 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 5 6 0.01 -0.07 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 6 6 0.01 0.07 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 7 1 0.12 -0.05 0.00 0.45 0.01 0.00 -0.54 -0.05 0.00 8 1 -0.17 0.30 -0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 9 1 -0.17 -0.29 -0.01 -0.11 -0.19 0.00 -0.02 -0.08 0.00 10 1 0.12 0.05 0.00 0.45 -0.01 0.00 0.54 -0.05 0.00 11 1 0.20 -0.41 0.00 -0.22 0.39 0.00 -0.21 0.38 0.00 12 1 0.20 0.41 0.00 -0.22 -0.39 0.00 0.21 0.38 0.00 13 1 -0.17 0.29 0.01 -0.11 0.19 0.00 0.02 -0.08 0.00 14 1 -0.17 -0.30 0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 19 20 21 A A A Frequencies -- 1229.8149 1291.6651 1358.7901 Red. masses -- 1.1097 1.0811 1.6523 Frc consts -- 0.9889 1.0627 1.7974 IR Inten -- 2.4106 0.0001 0.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.03 0.06 -0.04 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.07 0.14 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 0.05 -0.07 -0.14 0.00 4 6 0.00 0.00 0.05 0.00 0.00 0.03 0.06 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 7 1 0.00 0.00 -0.07 0.00 0.00 0.02 0.17 -0.04 0.00 8 1 0.31 -0.38 0.00 -0.19 0.46 0.02 0.28 -0.34 0.02 9 1 0.31 0.38 0.00 0.18 0.46 -0.02 0.28 0.34 0.02 10 1 0.00 0.00 -0.07 0.00 0.00 -0.02 0.17 0.04 0.00 11 1 0.00 0.00 -0.07 0.00 0.00 -0.03 -0.14 0.18 0.00 12 1 0.00 0.00 -0.07 0.00 0.00 0.03 -0.14 -0.18 0.00 13 1 -0.31 0.38 0.00 0.18 -0.46 0.02 0.28 -0.34 -0.02 14 1 -0.31 -0.38 0.00 -0.19 -0.46 -0.02 0.28 0.34 -0.02 22 23 24 A A A Frequencies -- 1366.7691 1407.9437 1454.4347 Red. masses -- 1.3231 1.5757 1.6610 Frc consts -- 1.4562 1.8403 2.0702 IR Inten -- 1.2221 0.8371 0.0170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 -0.10 0.04 0.00 2 6 -0.07 0.08 0.00 -0.09 0.05 0.00 0.01 0.01 0.00 3 6 0.07 0.08 0.00 0.09 0.05 0.00 0.01 -0.01 0.00 4 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 -0.10 -0.04 0.00 5 6 0.02 -0.04 0.00 -0.01 0.07 0.00 0.00 0.14 0.00 6 6 -0.02 -0.04 0.00 0.01 0.07 0.00 0.00 -0.14 0.00 7 1 0.33 -0.01 0.00 -0.33 -0.06 0.00 0.50 0.04 0.00 8 1 0.22 -0.32 0.02 0.16 -0.19 0.06 0.10 -0.04 0.03 9 1 -0.22 -0.32 -0.02 -0.16 -0.19 -0.06 0.10 0.04 0.03 10 1 -0.33 -0.01 0.00 0.33 -0.06 0.00 0.50 -0.04 0.00 11 1 -0.13 0.25 0.00 0.25 -0.42 0.00 0.28 -0.35 0.00 12 1 0.13 0.25 0.00 -0.25 -0.42 0.00 0.28 0.35 0.00 13 1 0.22 -0.32 -0.02 0.16 -0.19 -0.06 0.10 -0.04 -0.03 14 1 -0.22 -0.32 0.02 -0.16 -0.19 0.06 0.10 0.04 -0.03 25 26 27 A A A Frequencies -- 1485.4062 1508.6580 1684.6841 Red. masses -- 1.0776 1.0974 6.9196 Frc consts -- 1.4009 1.4716 11.5710 IR Inten -- 0.5030 4.2710 4.2657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 0.33 0.16 0.00 2 6 -0.03 -0.04 0.00 -0.05 -0.04 0.00 -0.02 -0.03 0.00 3 6 0.03 -0.04 0.00 -0.05 0.04 0.00 -0.02 0.03 0.00 4 6 0.00 0.01 0.00 0.01 0.00 0.00 0.33 -0.16 0.00 5 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.25 0.27 0.00 6 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.25 -0.27 0.00 7 1 0.00 0.01 0.00 -0.06 0.00 0.00 -0.24 0.18 0.00 8 1 0.30 0.24 0.31 0.30 0.24 0.32 -0.21 0.09 -0.07 9 1 -0.30 0.24 -0.31 0.30 -0.24 0.32 -0.21 -0.09 -0.07 10 1 0.00 0.01 0.00 -0.06 0.00 0.00 -0.24 -0.18 0.00 11 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.06 -0.16 0.00 12 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.06 0.16 0.00 13 1 0.30 0.24 -0.31 0.30 0.24 -0.32 -0.21 0.09 0.07 14 1 -0.30 0.24 0.31 0.30 -0.24 -0.32 -0.21 -0.09 0.07 28 29 30 A A A Frequencies -- 1740.0932 3010.6171 3023.6106 Red. masses -- 5.5547 1.0608 1.1031 Frc consts -- 9.9096 5.6650 5.9420 IR Inten -- 1.0959 29.9089 0.1345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.00 0.00 0.04 0.03 0.00 0.00 0.00 0.07 3 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 -0.07 4 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.26 -0.16 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 1 0.12 0.01 0.06 -0.24 -0.16 0.40 0.25 0.16 -0.37 9 1 -0.12 0.01 -0.05 0.24 -0.16 -0.41 -0.27 0.17 0.41 10 1 -0.26 -0.16 0.00 0.00 0.02 0.00 0.00 0.00 0.00 11 1 -0.01 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 0.01 -0.05 -0.24 -0.16 -0.41 -0.27 -0.17 -0.41 14 1 -0.12 0.01 0.06 0.24 -0.16 0.40 0.25 -0.16 0.37 31 32 33 A A A Frequencies -- 3025.9706 3049.4676 3159.2483 Red. masses -- 1.0611 1.1016 1.0838 Frc consts -- 5.7245 6.0357 6.3736 IR Inten -- 50.5136 50.1245 5.1679 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 -0.05 0.00 2 6 0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 3 6 0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.56 0.00 8 1 -0.26 -0.17 0.43 0.26 0.17 -0.39 0.01 0.00 -0.01 9 1 -0.23 0.15 0.39 0.26 -0.16 -0.39 -0.01 0.00 0.01 10 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.56 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.20 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.20 0.00 13 1 -0.23 -0.15 -0.39 -0.26 -0.16 -0.39 0.01 0.00 0.01 14 1 -0.26 0.17 -0.43 -0.26 0.17 -0.39 -0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 3163.3927 3181.2856 3193.5650 Red. masses -- 1.0861 1.0959 1.0982 Frc consts -- 6.4038 6.5347 6.5988 IR Inten -- 2.6618 54.0708 25.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 5 6 -0.02 -0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 6 6 -0.02 0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 7 1 -0.01 0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 0.00 8 1 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 9 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 10 1 -0.01 -0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 11 1 0.26 0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 12 1 0.26 -0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 0.00 13 1 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 14 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 360.42327 363.87324 702.55113 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00010 Z 0.00000 -0.00010 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24031 0.23803 0.12328 Rotational constants (GHZ): 5.00728 4.95981 2.56884 1 imaginary frequencies ignored. Zero-point vibrational energy 321125.4 (Joules/Mol) 76.75081 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 419.81 688.76 753.59 839.85 939.37 (Kelvin) 1129.49 1192.72 1201.45 1320.41 1385.08 1396.10 1416.36 1434.45 1486.70 1571.16 1725.67 1749.15 1769.43 1858.42 1954.99 1966.47 2025.71 2092.60 2137.17 2170.62 2423.88 2503.60 4331.60 4350.30 4353.69 4387.50 4545.45 4551.41 4577.15 4594.82 Zero-point correction= 0.122310 (Hartree/Particle) Thermal correction to Energy= 0.126917 Thermal correction to Enthalpy= 0.127862 Thermal correction to Gibbs Free Energy= 0.094495 Sum of electronic and zero-point Energies= -233.305618 Sum of electronic and thermal Energies= -233.301011 Sum of electronic and thermal Enthalpies= -233.300067 Sum of electronic and thermal Free Energies= -233.333434 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.642 18.112 70.226 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.024 Vibrational 77.864 12.150 5.146 Vibration 1 0.687 1.689 1.464 Vibration 2 0.835 1.297 0.714 Vibration 3 0.879 1.197 0.601 Vibration 4 0.941 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.343094D-43 -43.464587 -100.080909 Total V=0 0.622417D+13 12.794081 29.459461 Vib (Bot) 0.112136D-55 -55.950253 -128.830219 Vib (Bot) 1 0.654763D+00 -0.183916 -0.423483 Vib (Bot) 2 0.349751D+00 -0.456241 -1.050533 Vib (Bot) 3 0.307112D+00 -0.512704 -1.180544 Vib (Bot) 4 0.260078D+00 -0.584897 -1.346775 Vib (V=0) 0.203430D+01 0.308415 0.710151 Vib (V=0) 1 0.132384D+01 0.121836 0.280537 Vib (V=0) 2 0.111019D+01 0.045395 0.104527 Vib (V=0) 3 0.108679D+01 0.036144 0.083225 Vib (V=0) 4 0.106360D+01 0.026777 0.061656 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108659D+06 5.036067 11.595972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138267 0.000007806 -0.000003737 2 6 0.000113874 -0.000135610 0.000001211 3 6 0.000113909 0.000135626 -0.000001112 4 6 -0.000138307 -0.000007814 0.000003723 5 6 0.000092358 -0.000173415 -0.000004317 6 6 0.000092349 0.000173414 0.000004256 7 1 -0.000000005 -0.000013134 -0.000003182 8 1 -0.000026628 -0.000011793 -0.000004370 9 1 -0.000019560 0.000011404 -0.000013732 10 1 0.000000003 0.000013132 0.000003270 11 1 -0.000021748 0.000033910 0.000001222 12 1 -0.000021749 -0.000033908 -0.000001236 13 1 -0.000019581 -0.000011442 0.000013679 14 1 -0.000026651 0.000011823 0.000004323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173415 RMS 0.000066390 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113040 RMS 0.000028971 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 --- -0.00144 0.00699 0.01136 0.01748 0.01761 Eigenvalues --- 0.02543 0.02564 0.03666 0.04102 0.04277 Eigenvalues --- 0.04709 0.08120 0.08326 0.10291 0.11059 Eigenvalues --- 0.11087 0.11215 0.12426 0.12428 0.17566 Eigenvalues --- 0.17734 0.20875 0.25640 0.26836 0.29081 Eigenvalues --- 0.31802 0.32271 0.33084 0.33396 0.33691 Eigenvalues --- 0.35522 0.35523 0.35830 0.35855 0.58007 Eigenvalues --- 0.58694 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D18 D15 D19 D16 D12 1 -0.26706 -0.26702 -0.26702 -0.26698 -0.26421 D17 D14 D13 D11 D1 1 -0.26421 -0.26418 -0.26418 -0.26137 0.18963 Angle between quadratic step and forces= 78.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00092730 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85438 -0.00008 0.00000 -0.00037 -0.00037 2.85401 R2 2.53087 0.00009 0.00000 0.00020 0.00020 2.53107 R3 2.05601 0.00001 0.00000 0.00004 0.00004 2.05605 R4 2.94771 0.00011 0.00000 0.00052 0.00052 2.94823 R5 2.07593 0.00002 0.00000 0.00005 0.00005 2.07598 R6 2.07596 0.00002 0.00000 0.00011 0.00011 2.07607 R7 2.85438 -0.00008 0.00000 -0.00037 -0.00037 2.85401 R8 2.07596 0.00002 0.00000 0.00011 0.00011 2.07607 R9 2.07593 0.00002 0.00000 0.00005 0.00005 2.07598 R10 2.53087 0.00009 0.00000 0.00020 0.00020 2.53107 R11 2.05601 0.00001 0.00000 0.00004 0.00004 2.05605 R12 2.77246 -0.00009 0.00000 -0.00037 -0.00037 2.77209 R13 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05381 R14 2.05382 0.00000 0.00000 -0.00001 -0.00001 2.05381 A1 2.14959 0.00001 0.00000 0.00010 0.00010 2.14969 A2 2.03399 -0.00001 0.00000 0.00003 0.00003 2.03403 A3 2.09960 -0.00001 0.00000 -0.00013 -0.00013 2.09947 A4 2.01581 -0.00001 0.00000 -0.00008 -0.00008 2.01572 A5 1.88966 0.00001 0.00000 0.00021 0.00021 1.88988 A6 1.88956 0.00001 0.00000 0.00014 0.00014 1.88969 A7 1.91682 0.00000 0.00000 -0.00011 -0.00011 1.91671 A8 1.91690 0.00000 0.00000 0.00001 0.00001 1.91691 A9 1.82519 -0.00001 0.00000 -0.00017 -0.00017 1.82502 A10 2.01581 -0.00001 0.00000 -0.00008 -0.00008 2.01572 A11 1.91690 0.00000 0.00000 0.00001 0.00001 1.91691 A12 1.91682 0.00000 0.00000 -0.00011 -0.00011 1.91671 A13 1.88956 0.00001 0.00000 0.00013 0.00013 1.88969 A14 1.88966 0.00001 0.00000 0.00022 0.00022 1.88988 A15 1.82519 -0.00001 0.00000 -0.00017 -0.00017 1.82502 A16 2.14959 0.00001 0.00000 0.00010 0.00010 2.14969 A17 2.03399 -0.00001 0.00000 0.00003 0.00003 2.03403 A18 2.09960 -0.00001 0.00000 -0.00013 -0.00013 2.09947 A19 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A20 2.09962 -0.00004 0.00000 -0.00041 -0.00041 2.09920 A21 2.06579 0.00004 0.00000 0.00043 0.00043 2.06622 A22 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A23 2.09962 -0.00004 0.00000 -0.00041 -0.00041 2.09920 A24 2.06579 0.00004 0.00000 0.00043 0.00043 2.06622 D1 0.00149 0.00000 0.00000 0.00151 0.00151 0.00300 D2 2.15843 0.00000 0.00000 0.00147 0.00147 2.15991 D3 -2.15547 0.00000 0.00000 0.00144 0.00144 -2.15402 D4 -3.14042 0.00000 0.00000 0.00123 0.00123 -3.13919 D5 -0.98348 0.00000 0.00000 0.00120 0.00120 -0.98228 D6 0.98580 0.00000 0.00000 0.00117 0.00117 0.98697 D7 -0.00014 0.00000 0.00000 -0.00013 -0.00013 -0.00027 D8 3.14135 0.00000 0.00000 -0.00020 -0.00020 3.14114 D9 -3.14140 0.00000 0.00000 0.00016 0.00016 -3.14124 D10 0.00009 0.00000 0.00000 0.00008 0.00008 0.00017 D11 -0.00205 0.00000 0.00000 -0.00208 -0.00208 -0.00414 D12 2.14046 0.00000 0.00000 -0.00196 -0.00196 2.13851 D13 -2.14465 -0.00001 0.00000 -0.00222 -0.00222 -2.14687 D14 -2.14465 -0.00001 0.00000 -0.00222 -0.00222 -2.14687 D15 -0.00213 0.00000 0.00000 -0.00209 -0.00209 -0.00422 D16 1.99594 -0.00001 0.00000 -0.00235 -0.00235 1.99359 D17 2.14046 0.00000 0.00000 -0.00195 -0.00195 2.13851 D18 -2.00021 0.00001 0.00000 -0.00183 -0.00183 -2.00204 D19 -0.00213 0.00000 0.00000 -0.00209 -0.00209 -0.00422 D20 0.00149 0.00000 0.00000 0.00151 0.00151 0.00300 D21 -3.14043 0.00000 0.00000 0.00123 0.00123 -3.13919 D22 -2.15547 0.00000 0.00000 0.00145 0.00145 -2.15402 D23 0.98580 0.00000 0.00000 0.00117 0.00117 0.98697 D24 2.15843 0.00000 0.00000 0.00148 0.00148 2.15991 D25 -0.98349 0.00000 0.00000 0.00120 0.00120 -0.98228 D26 -0.00013 0.00000 0.00000 -0.00013 -0.00013 -0.00027 D27 3.14135 0.00000 0.00000 -0.00021 -0.00021 3.14114 D28 -3.14139 0.00000 0.00000 0.00015 0.00015 -3.14124 D29 0.00009 0.00000 0.00000 0.00008 0.00008 0.00017 D30 -0.00063 0.00000 0.00000 -0.00065 -0.00065 -0.00128 D31 3.14107 0.00000 0.00000 -0.00057 -0.00057 3.14050 D32 3.14107 0.00000 0.00000 -0.00057 -0.00057 3.14050 D33 -0.00041 0.00000 0.00000 -0.00050 -0.00050 -0.00091 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 8 minutes 20.3 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Nov 6 18:11:48 2017.