Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Dec-2015 ****************************************** %chk=D:\Transition states\reactantitest321.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq hf/3-21g geom=connectivity integral=grid=u ltrafine ---------------------------------------------------------------------- 1/10=4,11=1,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,18=20,19=15/3(-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 -3.7818 2.88988 -1.40346 H -3.24652 3.48827 -2.11078 H -4.8518 2.89046 -1.40616 C -3.10921 2.13127 -0.50418 H -3.64449 1.53288 0.20314 C -1.56922 2.13043 -0.50029 H -1.25149 2.67139 -1.36707 C -0.88763 0.95916 -0.48856 H -1.20353 0.41763 0.37854 C 0.65234 0.96748 -0.48474 H 1.1805 1.56901 0.22526 C 1.34087 0.21554 -1.37753 H 0.81824 -0.388 -2.08993 H 2.4108 0.22542 -1.37003 H -1.25584 2.68614 0.35872 H -1.19917 0.40288 -1.34786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3552 calculate D2E/DX2 analytically ! ! R8 R(6,15) 1.07 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.54 calculate D2E/DX2 analytically ! ! R11 R(8,16) 1.07 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3552 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 107.1347 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 120.2269 calculate D2E/DX2 analytically ! ! A9 A(4,6,15) 107.1347 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 107.1347 calculate D2E/DX2 analytically ! ! A11 A(7,6,15) 107.5061 calculate D2E/DX2 analytically ! ! A12 A(8,6,15) 107.1347 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 107.2142 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 119.8865 calculate D2E/DX2 analytically ! ! A15 A(6,8,16) 107.2142 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 107.2142 calculate D2E/DX2 analytically ! ! A17 A(9,8,16) 107.5617 calculate D2E/DX2 analytically ! ! A18 A(10,8,16) 107.2142 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 119.8865 calculate D2E/DX2 analytically ! ! A20 A(8,10,12) 120.2269 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 119.8865 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 120.2269 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 119.8865 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 119.8865 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -8.2379 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -130.68 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,15) 106.8779 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 171.7621 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 49.32 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,15) -73.1221 calculate D2E/DX2 analytically ! ! D11 D(4,6,8,9) -57.6287 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D13 D(4,6,8,16) 57.6287 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) 179.9292 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,10) 57.5579 calculate D2E/DX2 analytically ! ! D16 D(7,6,8,16) -64.8134 calculate D2E/DX2 analytically ! ! D17 D(15,6,8,9) 64.8134 calculate D2E/DX2 analytically ! ! D18 D(15,6,8,10) -57.5579 calculate D2E/DX2 analytically ! ! D19 D(15,6,8,16) -179.9292 calculate D2E/DX2 analytically ! ! D20 D(6,8,10,11) 50.3 calculate D2E/DX2 analytically ! ! D21 D(6,8,10,12) -129.7 calculate D2E/DX2 analytically ! ! D22 D(9,8,10,11) -72.0713 calculate D2E/DX2 analytically ! ! D23 D(9,8,10,12) 107.9287 calculate D2E/DX2 analytically ! ! D24 D(16,8,10,11) 172.6713 calculate D2E/DX2 analytically ! ! D25 D(16,8,10,12) -7.3287 calculate D2E/DX2 analytically ! ! D26 D(8,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D27 D(8,10,12,14) 180.0 calculate D2E/DX2 analytically ! ! D28 D(11,10,12,13) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,10,12,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.781801 2.889879 -1.403457 2 1 0 -3.246522 3.488265 -2.110783 3 1 0 -4.851797 2.890458 -1.406164 4 6 0 -3.109210 2.131265 -0.504182 5 1 0 -3.644489 1.532879 0.203144 6 6 0 -1.569215 2.130431 -0.500287 7 1 0 -1.251486 2.671387 -1.367071 8 6 0 -0.887634 0.959160 -0.488556 9 1 0 -1.203525 0.417635 0.378544 10 6 0 0.652339 0.967475 -0.484739 11 1 0 1.180504 1.569011 0.225259 12 6 0 1.340868 0.215537 -1.377534 13 1 0 0.818241 -0.388003 -2.089925 14 1 0 2.410796 0.225417 -1.370026 15 1 0 -1.255844 2.686135 0.358720 16 1 0 -1.199166 0.402882 -1.347860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.539991 2.280474 3.607181 2.118359 3.080298 8 C 3.597349 3.819993 4.504055 2.511867 2.899630 9 H 3.991869 4.449646 4.754990 2.710603 2.689394 10 C 4.919479 4.919300 5.902745 3.937517 4.388120 11 H 5.387195 5.360894 6.387208 4.387466 4.825179 12 C 5.778798 5.682653 6.745749 4.923002 5.393303 13 H 5.690003 5.616777 6.585224 4.928100 5.372514 14 H 6.741567 6.572682 7.736214 5.903593 6.391463 15 H 3.086622 3.271796 4.010915 2.118359 2.657034 16 H 3.585840 3.780649 4.419633 2.710603 3.108393 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 1.958545 0.000000 9 H 1.959526 2.851118 1.070000 0.000000 10 C 2.507591 2.703031 1.540000 2.119390 0.000000 11 H 2.898718 3.108910 2.271265 2.651935 1.070000 12 C 3.592348 3.570940 2.511867 3.098159 1.355200 13 H 3.816989 3.763796 2.699859 3.290886 2.107479 14 H 4.497334 4.403986 3.492135 4.019672 2.103938 15 H 1.070000 1.725859 1.958545 2.269190 2.703031 16 H 1.959526 2.269190 1.070000 1.726472 2.119390 11 12 13 14 15 11 H 0.000000 12 C 2.103938 0.000000 13 H 3.053066 1.070000 0.000000 14 H 2.421528 1.070000 1.852234 0.000000 15 H 2.683574 3.982631 4.443874 4.742146 0.000000 16 H 3.081783 2.547106 2.290435 3.614389 2.851118 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.886657 0.586506 0.112558 2 1 0 -2.660126 1.312294 0.865430 3 1 0 -3.855255 0.574258 -0.341940 4 6 0 -1.951008 -0.317275 -0.267320 5 1 0 -2.177539 -1.043063 -1.020192 6 6 0 -0.556952 -0.299647 0.386817 7 1 0 -0.503624 0.581442 0.991581 8 6 0 0.558191 -0.323701 -0.382889 9 1 0 0.506769 -1.205091 -0.987379 10 6 0 1.948335 -0.305824 0.279516 11 1 0 2.173776 -0.997015 1.064584 12 6 0 2.887111 0.582324 -0.128477 13 1 0 2.667522 1.275948 -0.913059 14 1 0 3.851220 0.589966 0.335565 15 1 0 -0.505697 -1.143665 1.042489 16 1 0 0.508843 0.520629 -1.038305 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9278370 1.3756074 1.3443544 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2420733138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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=4722466. 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(RHF) = -231.652993839 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0005 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698150. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-02 5.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.15D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.57D-08 3.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-10 2.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.82D-12 1.64D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18071 -11.18052 -11.16363 -11.16357 -11.15107 Alpha occ. eigenvalues -- -11.15085 -1.12434 -1.04366 -0.99289 -0.84929 Alpha occ. eigenvalues -- -0.76714 -0.76435 -0.67437 -0.63262 -0.62518 Alpha occ. eigenvalues -- -0.59386 -0.55256 -0.52918 -0.51791 -0.47415 Alpha occ. eigenvalues -- -0.44816 -0.35935 -0.35398 Alpha virt. eigenvalues -- 0.17644 0.18254 0.29029 0.29630 0.29733 Alpha virt. eigenvalues -- 0.30809 0.32154 0.35382 0.36766 0.37446 Alpha virt. eigenvalues -- 0.39347 0.39658 0.49669 0.50638 0.53383 Alpha virt. eigenvalues -- 0.57705 0.58759 0.85893 0.90101 0.93912 Alpha virt. eigenvalues -- 0.96472 0.97164 0.98933 1.00346 1.05373 Alpha virt. eigenvalues -- 1.05758 1.09497 1.09817 1.11871 1.16407 Alpha virt. eigenvalues -- 1.21162 1.25838 1.30421 1.32090 1.35531 Alpha virt. eigenvalues -- 1.36198 1.39337 1.39650 1.41852 1.42792 Alpha virt. eigenvalues -- 1.47227 1.47729 1.61524 1.64676 1.68353 Alpha virt. eigenvalues -- 1.75267 1.78812 2.00656 2.09662 2.19810 Alpha virt. eigenvalues -- 2.55272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202187 0.399344 0.393205 0.543958 -0.037153 -0.084060 2 H 0.399344 0.458001 -0.018884 -0.053450 0.001956 -0.001606 3 H 0.393205 -0.018884 0.463936 -0.051772 -0.001335 0.002805 4 C 0.543958 -0.053450 -0.051772 5.252957 0.394828 0.304958 5 H -0.037153 0.001956 -0.001335 0.394828 0.448612 -0.034480 6 C -0.084060 -0.001606 0.002805 0.304958 -0.034480 5.589629 7 H 0.000466 0.002297 0.000143 -0.048273 0.001922 0.398433 8 C 0.002573 0.000098 -0.000071 -0.079629 0.000714 0.112486 9 H 0.000084 0.000003 0.000002 -0.002693 0.002080 -0.079407 10 C -0.000068 -0.000005 0.000000 0.004353 -0.000069 -0.081296 11 H 0.000000 0.000000 0.000000 -0.000069 0.000002 0.000719 12 C 0.000001 0.000000 0.000000 -0.000066 0.000000 0.002534 13 H 0.000000 0.000000 0.000000 -0.000005 0.000000 0.000094 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000071 15 H -0.000599 0.000194 -0.000075 -0.049319 0.000630 0.394258 16 H 0.000875 0.000042 -0.000012 -0.001307 0.000256 -0.070771 7 8 9 10 11 12 1 C 0.000466 0.002573 0.000084 -0.000068 0.000000 0.000001 2 H 0.002297 0.000098 0.000003 -0.000005 0.000000 0.000000 3 H 0.000143 -0.000071 0.000002 0.000000 0.000000 0.000000 4 C -0.048273 -0.079629 -0.002693 0.004353 -0.000069 -0.000066 5 H 0.001922 0.000714 0.002080 -0.000069 0.000002 0.000000 6 C 0.398433 0.112486 -0.079407 -0.081296 0.000719 0.002534 7 H 0.511346 -0.070923 0.007357 -0.001343 0.000253 0.000917 8 C -0.070923 5.588228 0.394427 0.305826 -0.034501 -0.082898 9 H 0.007357 0.394427 0.534575 -0.049096 0.000577 -0.000500 10 C -0.001343 0.305826 -0.049096 5.252530 0.394891 0.543747 11 H 0.000253 -0.034501 0.000577 0.394891 0.449480 -0.037836 12 C 0.000917 -0.082898 -0.000500 0.543747 -0.037836 5.202181 13 H 0.000045 -0.001555 0.000179 -0.053417 0.001984 0.399092 14 H -0.000012 0.002767 -0.000074 -0.051782 -0.001350 0.393329 15 H -0.022416 -0.079591 -0.005086 -0.002756 0.002112 0.000090 16 H -0.004426 0.398268 -0.022379 -0.048100 0.001925 0.000536 13 14 15 16 1 C 0.000000 0.000000 -0.000599 0.000875 2 H 0.000000 0.000000 0.000194 0.000042 3 H 0.000000 0.000000 -0.000075 -0.000012 4 C -0.000005 0.000000 -0.049319 -0.001307 5 H 0.000000 0.000000 0.000630 0.000256 6 C 0.000094 -0.000071 0.394258 -0.070771 7 H 0.000045 -0.000012 -0.022416 -0.004426 8 C -0.001555 0.002767 -0.079591 0.398268 9 H 0.000179 -0.000074 -0.005086 -0.022379 10 C -0.053417 -0.051782 -0.002756 -0.048100 11 H 0.001984 -0.001350 0.002112 0.001925 12 C 0.399092 0.393329 0.000090 0.000536 13 H 0.458303 -0.018867 0.000003 0.002303 14 H -0.018867 0.463703 0.000002 0.000137 15 H 0.000003 0.000002 0.535119 0.007361 16 H 0.002303 0.000137 0.007361 0.511236 Mulliken charges: 1 1 C -0.420815 2 H 0.212011 3 H 0.212057 4 C -0.214471 5 H 0.222036 6 C -0.454225 7 H 0.224216 8 C -0.456219 9 H 0.219952 10 C -0.213414 11 H 0.221813 12 C -0.421127 13 H 0.211840 14 H 0.212217 15 H 0.220074 16 H 0.224054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003253 4 C 0.007566 6 C -0.009935 8 C -0.012213 10 C 0.008400 12 C 0.002930 APT charges: 1 1 C -0.907493 2 H 0.317076 3 H 0.725542 4 C -0.757947 5 H 0.498050 6 C -0.602515 7 H 0.333711 8 C -0.615590 9 H 0.398144 10 C -0.757611 11 H 0.498379 12 C -0.904653 13 H 0.318374 14 H 0.724719 15 H 0.397618 16 H 0.334196 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135124 4 C -0.259896 6 C 0.128814 8 C 0.116750 10 C -0.259231 12 C 0.138440 Electronic spatial extent (au): = 910.3446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.1737 Z= 0.0043 Tot= 0.1737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5262 YY= -38.5631 ZZ= -39.7212 XY= 0.0574 XZ= 1.7660 YZ= -0.0169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4106 YY= 0.3737 ZZ= -0.7844 XY= 0.0574 XZ= 1.7660 YZ= -0.0169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0379 YYY= -1.0534 ZZZ= 0.0302 XYY= -0.3076 XXY= 5.8156 XXZ= -0.0341 XZZ= 0.3448 YZZ= -0.5599 YYZ= -0.0073 XYZ= -7.3089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1011.5754 YYYY= -113.2931 ZZZZ= -92.0096 XXXY= 0.9888 XXXZ= 35.1839 YYYX= -0.1308 YYYZ= 0.2566 ZZZX= 1.7582 ZZZY= -0.3158 XXYY= -198.1796 XXZZ= -197.0708 YYZZ= -30.2663 XXYZ= 0.0436 YYXZ= -2.6817 ZZXY= 0.1664 N-N= 2.142420733138D+02 E-N=-9.667357883385D+02 KE= 2.315323296555D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.543 0.080 48.507 0.393 -0.186 36.802 Calling FoFJK, ICntrl= 100147 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 0.020939309 -0.032910683 0.038214806 2 1 -0.002899395 0.001760580 -0.003178621 3 1 -0.001989744 0.004173012 -0.002964779 4 6 -0.003348378 0.022846392 -0.042414628 5 1 0.000789917 -0.002799088 0.003982508 6 6 -0.058226544 0.135257583 0.001797617 7 1 -0.001671998 0.017157917 -0.007305604 8 6 0.058520401 -0.134988347 0.004140408 9 1 0.000106562 -0.018282485 0.010620155 10 6 0.004794266 -0.022978719 -0.041963045 11 1 -0.001217902 0.003057718 0.004214080 12 6 -0.022470287 0.032422332 0.037678448 13 1 0.002941125 -0.001825700 -0.003173920 14 1 0.002020921 -0.004063957 -0.002953606 15 1 -0.000067058 0.018469134 0.010365990 16 1 0.001778805 -0.017295687 -0.007059810 ------------------------------------------------------------------- Cartesian Forces: Max 0.135257583 RMS 0.034067334 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.165089245 RMS 0.023242654 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00136 0.00140 0.00507 0.02369 0.02388 Eigenvalues --- 0.03583 0.03589 0.04744 0.05063 0.05130 Eigenvalues --- 0.05243 0.05451 0.05467 0.11747 0.11892 Eigenvalues --- 0.12266 0.12288 0.12742 0.12862 0.15462 Eigenvalues --- 0.15769 0.15970 0.18323 0.19247 0.20027 Eigenvalues --- 0.21513 0.24815 0.30220 0.31572 0.39483 Eigenvalues --- 0.39663 0.40190 0.40211 0.40563 0.40585 Eigenvalues --- 0.40741 0.40762 0.40895 0.40930 0.60181 Eigenvalues --- 0.60313 0.73381 RFO step: Lambda=-5.77930562D-02 EMin= 1.35856659D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.07516456 RMS(Int)= 0.00241466 Iteration 2 RMS(Cart)= 0.00543786 RMS(Int)= 0.00022391 Iteration 3 RMS(Cart)= 0.00000757 RMS(Int)= 0.00022383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00164 0.00000 0.00595 0.00595 2.02795 R2 2.02201 0.00200 0.00000 0.00471 0.00471 2.02672 R3 2.56096 -0.04435 0.00000 -0.06541 -0.06541 2.49554 R4 2.02201 0.00380 0.00000 0.00983 0.00983 2.03184 R5 2.91018 -0.01348 0.00000 -0.04204 -0.04204 2.86814 R6 2.02201 0.01410 0.00000 0.02160 0.02160 2.04360 R7 2.56096 0.16509 0.00000 0.18694 0.18694 2.74790 R8 2.02201 0.01789 0.00000 0.02690 0.02690 2.04891 R9 2.02201 0.01783 0.00000 0.02685 0.02685 2.04886 R10 2.91018 -0.01391 0.00000 -0.04214 -0.04214 2.86803 R11 2.02201 0.01414 0.00000 0.02157 0.02157 2.04357 R12 2.02201 0.00391 0.00000 0.00988 0.00988 2.03189 R13 2.56096 -0.04440 0.00000 -0.06538 -0.06538 2.49557 R14 2.02201 0.00171 0.00000 0.00595 0.00595 2.02796 R15 2.02201 0.00196 0.00000 0.00470 0.00470 2.02671 A1 2.09241 -0.00623 0.00000 -0.03884 -0.03884 2.05358 A2 2.09836 0.00245 0.00000 0.01722 0.01722 2.11558 A3 2.09241 0.00378 0.00000 0.02162 0.02162 2.11403 A4 2.09836 -0.00332 0.00000 -0.00706 -0.00706 2.09130 A5 2.09241 0.01293 0.00000 0.05763 0.05763 2.15005 A6 2.09241 -0.00961 0.00000 -0.05058 -0.05058 2.04184 A7 1.86985 0.00338 0.00000 0.02722 0.02759 1.89744 A8 2.09836 -0.03143 0.00000 -0.09578 -0.09538 2.00297 A9 1.86985 0.00358 0.00000 0.02326 0.02340 1.89325 A10 1.86985 0.01726 0.00000 0.03267 0.03270 1.90255 A11 1.87634 -0.00855 0.00000 -0.01267 -0.01361 1.86272 A12 1.86985 0.01669 0.00000 0.03027 0.03006 1.89991 A13 1.87124 0.01641 0.00000 0.02940 0.02919 1.90043 A14 2.09241 -0.03049 0.00000 -0.09210 -0.09172 2.00070 A15 1.87124 0.01699 0.00000 0.03184 0.03188 1.90312 A16 1.87124 0.00331 0.00000 0.02210 0.02224 1.89348 A17 1.87731 -0.00847 0.00000 -0.01286 -0.01374 1.86357 A18 1.87124 0.00310 0.00000 0.02616 0.02653 1.89777 A19 2.09241 -0.00950 0.00000 -0.05073 -0.05073 2.04168 A20 2.09836 0.01168 0.00000 0.05382 0.05382 2.15218 A21 2.09241 -0.00218 0.00000 -0.00309 -0.00309 2.08932 A22 2.09836 0.00253 0.00000 0.01736 0.01736 2.11571 A23 2.09241 0.00369 0.00000 0.02150 0.02150 2.11391 A24 2.09241 -0.00622 0.00000 -0.03885 -0.03885 2.05356 D1 3.14159 0.00030 0.00000 0.00321 0.00320 -3.13839 D2 0.00000 0.00093 0.00000 0.00414 0.00414 0.00414 D3 0.00000 0.00080 0.00000 0.00371 0.00371 0.00371 D4 -3.14159 0.00144 0.00000 0.00464 0.00465 -3.13694 D5 -0.14378 0.00333 0.00000 0.00243 0.00228 -0.14149 D6 -2.28080 -0.00021 0.00000 0.00396 0.00403 -2.27677 D7 1.86537 -0.00315 0.00000 0.01229 0.01238 1.87775 D8 2.99781 0.00396 0.00000 0.00335 0.00320 3.00102 D9 0.86080 0.00042 0.00000 0.00489 0.00495 0.86574 D10 -1.27622 -0.00252 0.00000 0.01322 0.01330 -1.26292 D11 -1.00581 -0.00307 0.00000 -0.00417 -0.00445 -1.01027 D12 3.14159 0.00031 0.00000 0.00721 0.00715 -3.13444 D13 1.00581 0.00347 0.00000 0.01090 0.01116 1.01697 D14 3.14036 0.00011 0.00000 0.00001 0.00006 3.14042 D15 1.00458 0.00350 0.00000 0.01139 0.01166 1.01624 D16 -1.13121 0.00666 0.00000 0.01508 0.01567 -1.11554 D17 1.13121 -0.00650 0.00000 -0.01590 -0.01642 1.11478 D18 -1.00458 -0.00312 0.00000 -0.00452 -0.00482 -1.00940 D19 -3.14036 0.00004 0.00000 -0.00083 -0.00081 -3.14117 D20 0.87790 0.00037 0.00000 0.00426 0.00433 0.88223 D21 -2.26369 -0.00020 0.00000 0.00358 0.00365 -2.26004 D22 -1.25788 -0.00265 0.00000 0.01208 0.01214 -1.24574 D23 1.88371 -0.00323 0.00000 0.01139 0.01146 1.89517 D24 3.01368 0.00400 0.00000 0.00335 0.00322 3.01690 D25 -0.12791 0.00343 0.00000 0.00267 0.00254 -0.12537 D26 0.00000 0.00085 0.00000 0.00366 0.00367 0.00367 D27 3.14159 0.00134 0.00000 0.00420 0.00420 -3.13739 D28 3.14159 0.00028 0.00000 0.00298 0.00297 -3.13862 D29 0.00000 0.00077 0.00000 0.00351 0.00351 0.00351 Item Value Threshold Converged? Maximum Force 0.165089 0.000450 NO RMS Force 0.023243 0.000300 NO Maximum Displacement 0.202279 0.001800 NO RMS Displacement 0.076125 0.001200 NO Predicted change in Energy=-3.117937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.791820 2.879260 -1.373784 2 1 0 -3.337309 3.504208 -2.118435 3 1 0 -4.863178 2.842027 -1.341411 4 6 0 -3.058587 2.180668 -0.526268 5 1 0 -3.537448 1.559351 0.209065 6 6 0 -1.540994 2.202941 -0.526299 7 1 0 -1.201981 2.747981 -1.396637 8 6 0 -0.912627 0.891649 -0.514233 9 1 0 -1.252890 0.347452 0.359598 10 6 0 0.604821 0.917450 -0.504434 11 1 0 1.077364 1.539003 0.234817 12 6 0 1.347440 0.222874 -1.347088 13 1 0 0.901389 -0.402969 -2.096091 14 1 0 2.418342 0.264411 -1.306198 15 1 0 -1.205532 2.760276 0.341118 16 1 0 -1.244931 0.333231 -1.378638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073147 0.000000 3 H 1.072493 1.835899 0.000000 4 C 1.320585 2.089124 2.087679 0.000000 5 H 2.076602 3.039701 2.409729 1.075201 0.000000 6 C 2.498370 2.730374 3.479905 1.517756 2.222789 7 H 2.593265 2.377499 3.662821 2.127527 3.073357 8 C 3.602663 3.908711 4.482751 2.503370 2.803332 9 H 3.982566 4.522230 4.706433 2.721393 2.590476 10 C 4.892333 4.983645 5.856923 3.875146 4.252001 11 H 5.300268 5.374864 6.282707 4.254066 4.614929 12 C 5.785248 5.771396 6.740309 4.890785 5.298105 13 H 5.772431 5.764816 6.658061 4.982061 5.372868 14 H 6.738554 6.654588 7.724369 5.854663 6.280472 15 H 3.105469 3.338759 4.026905 2.126527 2.626307 16 H 3.601240 3.870458 4.403085 2.725603 3.046277 6 7 8 9 10 6 C 0.000000 7 H 1.081429 0.000000 8 C 1.454125 2.075652 0.000000 9 H 2.076212 2.974809 1.084209 0.000000 10 C 2.501498 2.722390 1.517699 2.126626 0.000000 11 H 2.806406 3.052652 2.222657 2.620200 1.075229 12 C 3.596862 3.588616 2.499762 3.112879 1.320600 13 H 3.901314 3.852517 2.732940 3.351784 2.089218 14 H 4.476884 4.391246 3.480803 4.032334 2.087617 15 H 1.084237 1.737802 2.075857 2.413359 2.718150 16 H 2.076043 2.415200 1.081413 1.738313 2.127705 11 12 13 14 15 11 H 0.000000 12 C 2.075466 0.000000 13 H 3.038973 1.073148 0.000000 14 H 2.407807 1.072487 1.835885 0.000000 15 H 2.591220 3.975690 4.514999 4.698452 0.000000 16 H 3.074115 2.594911 2.379794 3.664636 2.974838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.892517 0.550938 0.069602 2 1 0 -2.758843 1.312436 0.813845 3 1 0 -3.840879 0.503000 -0.428948 4 6 0 -1.924116 -0.298103 -0.222415 5 1 0 -2.081343 -1.050562 -0.974174 6 6 0 -0.567263 -0.276534 0.457341 7 1 0 -0.503481 0.607644 1.076736 8 6 0 0.568900 -0.302273 -0.449823 9 1 0 0.503644 -1.189945 -1.068926 10 6 0 1.924138 -0.290474 0.233259 11 1 0 2.083114 -1.012322 1.014142 12 6 0 2.890602 0.550445 -0.087350 13 1 0 2.757296 1.282339 -0.860789 14 1 0 3.837056 0.525204 0.416451 15 1 0 -0.503139 -1.129527 1.123570 16 1 0 0.508107 0.547736 -1.115589 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1264317 1.3769825 1.3552672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0930925976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\reactantitest321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000433 0.002291 -0.000186 Ang= -0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722405. 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(RHF) = -231.685934270 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0010 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 0.002741609 -0.006067856 0.006392161 2 1 -0.001632507 0.000645892 -0.001241505 3 1 -0.000637254 0.001715485 -0.001444069 4 6 0.001467076 0.002756058 -0.007457421 5 1 0.000801597 -0.000646502 0.001639655 6 6 -0.017398676 0.051224881 0.000460965 7 1 -0.000467263 0.004458298 -0.001772220 8 6 0.017546618 -0.051114595 0.001232088 9 1 0.000132352 -0.004082717 0.002973043 10 6 -0.001081213 -0.002812166 -0.007296172 11 1 -0.000957127 0.000739694 0.001671083 12 6 -0.003097195 0.005940804 0.006271040 13 1 0.001637762 -0.000667987 -0.001222165 14 1 0.000650352 -0.001682308 -0.001454140 15 1 -0.000169615 0.004094118 0.002958010 16 1 0.000463484 -0.004501100 -0.001710351 ------------------------------------------------------------------- Cartesian Forces: Max 0.051224881 RMS 0.011430817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059078823 RMS 0.007664365 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.29D-02 DEPred=-3.12D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0804D-01 Trust test= 1.06D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00140 0.00507 0.02369 0.02388 Eigenvalues --- 0.03583 0.03589 0.04738 0.05057 0.05125 Eigenvalues --- 0.05241 0.05451 0.05467 0.11723 0.11864 Eigenvalues --- 0.12262 0.12292 0.12798 0.12863 0.15451 Eigenvalues --- 0.15768 0.15980 0.18311 0.19223 0.20379 Eigenvalues --- 0.21504 0.24847 0.30217 0.31696 0.39482 Eigenvalues --- 0.39665 0.40210 0.40293 0.40563 0.40598 Eigenvalues --- 0.40741 0.40765 0.40896 0.40968 0.59311 Eigenvalues --- 0.60183 0.63055 RFO step: Lambda=-3.03884293D-03 EMin= 1.35855932D-03 Quartic linear search produced a step of 0.57013. Iteration 1 RMS(Cart)= 0.14469723 RMS(Int)= 0.01014906 Iteration 2 RMS(Cart)= 0.01598883 RMS(Int)= 0.00027521 Iteration 3 RMS(Cart)= 0.00012483 RMS(Int)= 0.00026520 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02795 0.00055 0.00339 0.00060 0.00399 2.03194 R2 2.02672 0.00053 0.00269 -0.00021 0.00248 2.02920 R3 2.49554 -0.00460 -0.03729 0.02271 -0.01458 2.48097 R4 2.03184 0.00114 0.00560 -0.00005 0.00556 2.03739 R5 2.86814 -0.00272 -0.02397 -0.00137 -0.02534 2.84280 R6 2.04360 0.00353 0.01231 -0.00487 0.00744 2.05105 R7 2.74790 0.05908 0.10658 0.01708 0.12366 2.87156 R8 2.04891 0.00442 0.01534 -0.00542 0.00992 2.05883 R9 2.04886 0.00440 0.01531 -0.00542 0.00989 2.05875 R10 2.86803 -0.00283 -0.02403 -0.00061 -0.02464 2.84339 R11 2.04357 0.00355 0.01230 -0.00487 0.00743 2.05100 R12 2.03189 0.00116 0.00563 -0.00016 0.00547 2.03736 R13 2.49557 -0.00464 -0.03728 0.02265 -0.01463 2.48094 R14 2.02796 0.00056 0.00339 0.00058 0.00397 2.03193 R15 2.02671 0.00053 0.00268 -0.00019 0.00249 2.02920 A1 2.05358 -0.00290 -0.02214 -0.01571 -0.03785 2.01572 A2 2.11558 0.00128 0.00982 0.00668 0.01649 2.13207 A3 2.11403 0.00163 0.01233 0.00903 0.02136 2.13539 A4 2.09130 -0.00098 -0.00402 0.00374 -0.00030 2.09100 A5 2.15005 0.00494 0.03286 0.01243 0.04527 2.19532 A6 2.04184 -0.00396 -0.02883 -0.01617 -0.04502 1.99682 A7 1.89744 0.00145 0.01573 0.01414 0.02985 1.92729 A8 2.00297 -0.00904 -0.05438 -0.01695 -0.07120 1.93178 A9 1.89325 0.00115 0.01334 0.00401 0.01670 1.90995 A10 1.90255 0.00460 0.01864 -0.00705 0.01194 1.91449 A11 1.86272 -0.00223 -0.00776 0.01971 0.01090 1.87362 A12 1.89991 0.00442 0.01714 -0.01104 0.00576 1.90567 A13 1.90043 0.00432 0.01664 -0.01123 0.00510 1.90553 A14 2.00070 -0.00874 -0.05229 -0.01572 -0.06787 1.93282 A15 1.90312 0.00452 0.01817 -0.00726 0.01126 1.91438 A16 1.89348 0.00107 0.01268 0.00387 0.01595 1.90943 A17 1.86357 -0.00221 -0.00783 0.01862 0.00983 1.87339 A18 1.89777 0.00136 0.01512 0.01431 0.02944 1.92721 A19 2.04168 -0.00392 -0.02892 -0.01600 -0.04494 1.99674 A20 2.15218 0.00451 0.03069 0.01165 0.04231 2.19449 A21 2.08932 -0.00059 -0.00176 0.00435 0.00257 2.09189 A22 2.11571 0.00128 0.00990 0.00651 0.01640 2.13211 A23 2.11391 0.00161 0.01226 0.00919 0.02144 2.13535 A24 2.05356 -0.00290 -0.02215 -0.01569 -0.03784 2.01572 D1 -3.13839 0.00018 0.00182 0.00172 0.00362 -3.13478 D2 0.00414 0.00032 0.00236 -0.01094 -0.00865 -0.00451 D3 0.00371 0.00028 0.00211 0.00224 0.00442 0.00813 D4 -3.13694 0.00041 0.00265 -0.01043 -0.00785 3.13840 D5 -0.14149 0.00104 0.00130 0.17092 0.17170 0.03021 D6 -2.27677 0.00022 0.00230 0.18110 0.18354 -2.09323 D7 1.87775 -0.00020 0.00706 0.20394 0.21122 2.08897 D8 3.00102 0.00117 0.00183 0.15858 0.15999 -3.12218 D9 0.86574 0.00035 0.00282 0.16876 0.17182 1.03757 D10 -1.26292 -0.00007 0.00758 0.19160 0.19951 -1.06342 D11 -1.01027 -0.00091 -0.00254 0.02182 0.01917 -0.99109 D12 -3.13444 0.00044 0.00408 0.03601 0.03990 -3.09455 D13 1.01697 0.00132 0.00636 0.03383 0.04021 1.05717 D14 3.14042 0.00000 0.00003 0.02059 0.02072 -3.12205 D15 1.01624 0.00135 0.00665 0.03478 0.04145 1.05769 D16 -1.11554 0.00223 0.00893 0.03260 0.04176 -1.07378 D17 1.11478 -0.00230 -0.00936 0.00706 -0.00234 1.11244 D18 -1.00940 -0.00095 -0.00275 0.02124 0.01838 -0.99101 D19 -3.14117 -0.00007 -0.00046 0.01906 0.01869 -3.12247 D20 0.88223 0.00031 0.00247 0.15486 0.15758 1.03980 D21 -2.26004 0.00020 0.00208 0.16754 0.16975 -2.09029 D22 -1.24574 -0.00014 0.00692 0.17717 0.18441 -1.06133 D23 1.89517 -0.00025 0.00654 0.18985 0.19658 2.09176 D24 3.01690 0.00117 0.00183 0.14539 0.14684 -3.11944 D25 -0.12537 0.00107 0.00145 0.15807 0.15901 0.03365 D26 0.00367 0.00028 0.00209 -0.01140 -0.00939 -0.00572 D27 -3.13739 0.00037 0.00239 -0.01081 -0.00849 3.13730 D28 -3.13862 0.00017 0.00170 0.00160 0.00338 -3.13524 D29 0.00351 0.00026 0.00200 0.00219 0.00427 0.00778 Item Value Threshold Converged? Maximum Force 0.059079 0.000450 NO RMS Force 0.007664 0.000300 NO Maximum Displacement 0.422317 0.001800 NO RMS Displacement 0.148000 0.001200 NO Predicted change in Energy=-4.608295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776397 2.794773 -1.408707 2 1 0 -3.385543 3.283799 -2.282930 3 1 0 -4.847292 2.766052 -1.335121 4 6 0 -2.995040 2.270063 -0.493399 5 1 0 -3.427891 1.782832 0.365457 6 6 0 -1.490946 2.262673 -0.519945 7 1 0 -1.125036 2.784875 -1.398262 8 6 0 -0.961037 0.838516 -0.513161 9 1 0 -1.349160 0.316384 0.360697 10 6 0 0.543074 0.829757 -0.473505 11 1 0 0.968861 1.320040 0.387120 12 6 0 1.330957 0.300937 -1.380802 13 1 0 0.946429 -0.191421 -2.255951 14 1 0 2.401283 0.329314 -1.299232 15 1 0 -1.110406 2.790475 0.353892 16 1 0 -1.319794 0.310746 -1.391070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075258 0.000000 3 H 1.073805 1.817447 0.000000 4 C 1.312870 2.093460 2.094120 0.000000 5 H 2.071990 3.044446 2.423508 1.078141 0.000000 6 C 2.509246 2.782142 3.490411 1.504347 2.183104 7 H 2.651399 2.478196 3.722839 2.140262 3.068865 8 C 3.543331 3.871656 4.415200 2.487345 2.783715 9 H 3.894185 4.465554 4.594954 2.693559 2.543937 10 C 4.836705 4.972964 5.792035 3.820095 4.169025 11 H 5.283683 5.472326 6.235760 4.170176 4.421094 12 C 5.683753 5.653023 6.652040 4.835203 5.281293 13 H 5.651571 5.553725 6.569763 4.969977 5.468466 14 H 6.652383 6.571453 7.647275 5.791042 6.234033 15 H 3.195979 3.517449 4.100937 2.130863 2.527096 16 H 3.493651 3.728509 4.298244 2.729686 3.113920 6 7 8 9 10 6 C 0.000000 7 H 1.085368 0.000000 8 C 1.519563 2.144437 0.000000 9 H 2.140951 3.039344 1.089444 0.000000 10 C 2.488501 2.731346 1.504659 2.130726 0.000000 11 H 2.786032 3.117328 2.183319 2.526113 1.078123 12 C 3.542967 3.493158 2.508989 3.196260 1.312859 13 H 3.870024 3.726249 2.781458 3.517732 2.093469 14 H 4.415269 4.298199 3.490328 4.101384 2.094089 15 H 1.089485 1.752224 2.141083 2.485593 2.694994 16 H 2.144334 2.481793 1.085344 1.752021 2.140461 11 12 13 14 15 11 H 0.000000 12 C 2.072495 0.000000 13 H 3.044806 1.075250 0.000000 14 H 2.424284 1.073805 1.817437 0.000000 15 H 2.546887 3.894511 4.464701 4.595877 0.000000 16 H 3.068970 2.650789 2.477086 3.722256 3.039374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.842158 0.584950 0.015215 2 1 0 -2.706583 1.459737 0.625580 3 1 0 -3.794177 0.506658 -0.475281 4 6 0 -1.905910 -0.325612 -0.118751 5 1 0 -2.080179 -1.185224 -0.745716 6 6 0 -0.547684 -0.292342 0.527140 7 1 0 -0.448998 0.586349 1.156575 8 6 0 0.547639 -0.293365 -0.526111 9 1 0 0.428886 -1.167696 -1.165118 10 6 0 1.906808 -0.326293 0.118541 11 1 0 2.082077 -1.186180 0.744820 12 6 0 2.841510 0.585766 -0.015904 13 1 0 2.704243 1.460364 -0.626150 14 1 0 3.793950 0.508901 0.474001 15 1 0 -0.429393 -1.165731 1.167590 16 1 0 0.448940 0.584192 -1.157081 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0549326 1.4183217 1.3829380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1452052833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\reactantitest321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010529 -0.002093 0.000047 Ang= -1.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722439. 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(RHF) = -231.691716516 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0014 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 -0.002317912 0.002335543 -0.004822585 2 1 0.001056137 -0.000045707 0.000721791 3 1 0.000336350 -0.001062628 0.001069945 4 6 -0.001811874 0.000061324 0.005541782 5 1 -0.001174470 0.000726442 -0.000519634 6 6 -0.005344594 0.014047332 -0.001737876 7 1 -0.000416607 -0.000433308 0.000549382 8 6 0.005547527 -0.014186327 -0.001508579 9 1 0.000710122 0.000589323 -0.000858695 10 6 0.001442911 0.000090908 0.005413995 11 1 0.001236341 -0.000730679 -0.000544970 12 6 0.002461159 -0.002347350 -0.004714900 13 1 -0.001069973 0.000083064 0.000703552 14 1 -0.000335217 0.001029518 0.001073387 15 1 -0.000748921 -0.000598848 -0.000886537 16 1 0.000429022 0.000441394 0.000519943 ------------------------------------------------------------------- Cartesian Forces: Max 0.014186327 RMS 0.003575487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017721217 RMS 0.002634846 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.78D-03 DEPred=-4.61D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-01 DXNew= 8.4853D-01 1.9591D+00 Trust test= 1.25D+00 RLast= 6.53D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00146 0.00506 0.02368 0.02387 Eigenvalues --- 0.03583 0.03589 0.04725 0.05044 0.05101 Eigenvalues --- 0.05237 0.05451 0.05466 0.11662 0.11747 Eigenvalues --- 0.12231 0.12255 0.12849 0.13011 0.15392 Eigenvalues --- 0.15767 0.16004 0.18286 0.19172 0.21300 Eigenvalues --- 0.21492 0.24622 0.30210 0.32297 0.39480 Eigenvalues --- 0.39647 0.40210 0.40440 0.40557 0.40565 Eigenvalues --- 0.40741 0.40746 0.40845 0.40899 0.42592 Eigenvalues --- 0.60183 0.63498 RFO step: Lambda=-1.31506190D-03 EMin= 1.37226320D-03 Quartic linear search produced a step of 0.05661. Iteration 1 RMS(Cart)= 0.04877506 RMS(Int)= 0.00119605 Iteration 2 RMS(Cart)= 0.00161416 RMS(Int)= 0.00001632 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03194 -0.00022 0.00023 -0.00121 -0.00099 2.03095 R2 2.02920 -0.00023 0.00014 -0.00053 -0.00039 2.02881 R3 2.48097 0.00315 -0.00083 0.00612 0.00530 2.48626 R4 2.03739 -0.00027 0.00031 -0.00147 -0.00115 2.03624 R5 2.84280 0.00396 -0.00143 0.01360 0.01217 2.85497 R6 2.05105 -0.00079 0.00042 -0.00213 -0.00170 2.04934 R7 2.87156 0.01772 0.00700 0.03242 0.03942 2.91097 R8 2.05883 -0.00126 0.00056 -0.00283 -0.00226 2.05656 R9 2.05875 -0.00122 0.00056 -0.00280 -0.00224 2.05651 R10 2.84339 0.00380 -0.00139 0.01273 0.01134 2.85473 R11 2.05100 -0.00078 0.00042 -0.00207 -0.00165 2.04936 R12 2.03736 -0.00028 0.00031 -0.00144 -0.00113 2.03622 R13 2.48094 0.00316 -0.00083 0.00614 0.00531 2.48626 R14 2.03193 -0.00023 0.00022 -0.00118 -0.00095 2.03097 R15 2.02920 -0.00023 0.00014 -0.00054 -0.00039 2.02880 A1 2.01572 0.00182 -0.00214 0.01373 0.01159 2.02731 A2 2.13207 -0.00065 0.00093 -0.00487 -0.00393 2.12814 A3 2.13539 -0.00117 0.00121 -0.00887 -0.00766 2.12773 A4 2.09100 -0.00014 -0.00002 -0.00403 -0.00405 2.08695 A5 2.19532 -0.00258 0.00256 -0.01481 -0.01225 2.18307 A6 1.99682 0.00272 -0.00255 0.01882 0.01627 2.01308 A7 1.92729 -0.00148 0.00169 -0.00654 -0.00484 1.92244 A8 1.93178 0.00483 -0.00403 0.01661 0.01258 1.94436 A9 1.90995 -0.00170 0.00095 -0.00273 -0.00184 1.90811 A10 1.91449 -0.00150 0.00068 -0.00642 -0.00572 1.90877 A11 1.87362 0.00074 0.00062 0.00059 0.00116 1.87479 A12 1.90567 -0.00103 0.00033 -0.00201 -0.00172 1.90395 A13 1.90553 -0.00100 0.00029 -0.00183 -0.00156 1.90397 A14 1.93282 0.00461 -0.00384 0.01507 0.01123 1.94405 A15 1.91438 -0.00143 0.00064 -0.00624 -0.00557 1.90880 A16 1.90943 -0.00160 0.00090 -0.00199 -0.00114 1.90829 A17 1.87339 0.00071 0.00056 0.00094 0.00146 1.87485 A18 1.92721 -0.00143 0.00167 -0.00640 -0.00473 1.92248 A19 1.99674 0.00272 -0.00254 0.01899 0.01645 2.01319 A20 2.19449 -0.00244 0.00240 -0.01436 -0.01197 2.18252 A21 2.09189 -0.00028 0.00015 -0.00465 -0.00450 2.08739 A22 2.13211 -0.00067 0.00093 -0.00503 -0.00410 2.12801 A23 2.13535 -0.00115 0.00121 -0.00874 -0.00752 2.12783 A24 2.01572 0.00182 -0.00214 0.01377 0.01163 2.02734 D1 -3.13478 -0.00020 0.00020 -0.00599 -0.00579 -3.14057 D2 -0.00451 -0.00036 -0.00049 -0.00813 -0.00862 -0.01313 D3 0.00813 -0.00026 0.00025 -0.00449 -0.00425 0.00388 D4 3.13840 -0.00042 -0.00044 -0.00663 -0.00707 3.13132 D5 0.03021 0.00068 0.00972 0.05257 0.06226 0.09247 D6 -2.09323 0.00033 0.01039 0.05394 0.06434 -2.02889 D7 2.08897 -0.00034 0.01196 0.04772 0.05969 2.14866 D8 -3.12218 0.00051 0.00906 0.05041 0.05944 -3.06274 D9 1.03757 0.00017 0.00973 0.05178 0.06152 1.09908 D10 -1.06342 -0.00050 0.01129 0.04557 0.05687 -1.00655 D11 -0.99109 0.00032 0.00109 0.00382 0.00490 -0.98619 D12 -3.09455 0.00006 0.00226 -0.00199 0.00025 -3.09430 D13 1.05717 -0.00022 0.00228 0.00030 0.00256 1.05974 D14 -3.12205 0.00001 0.00117 0.00538 0.00657 -3.11548 D15 1.05769 -0.00026 0.00235 -0.00042 0.00192 1.05960 D16 -1.07378 -0.00054 0.00236 0.00186 0.00423 -1.06955 D17 1.11244 0.00058 -0.00013 0.00955 0.00943 1.12188 D18 -0.99101 0.00032 0.00104 0.00375 0.00479 -0.98623 D19 -3.12247 0.00004 0.00106 0.00603 0.00710 -3.11537 D20 1.03980 0.00017 0.00892 0.05017 0.05910 1.09890 D21 -2.09029 0.00032 0.00961 0.05212 0.06175 -2.02854 D22 -1.06133 -0.00047 0.01044 0.04422 0.05467 -1.00667 D23 2.09176 -0.00032 0.01113 0.04617 0.05732 2.14907 D24 -3.11944 0.00048 0.00831 0.04809 0.05638 -3.06307 D25 0.03365 0.00063 0.00900 0.05005 0.05903 0.09267 D26 -0.00572 -0.00032 -0.00053 -0.00739 -0.00791 -0.01364 D27 3.13730 -0.00038 -0.00048 -0.00599 -0.00647 3.13083 D28 -3.13524 -0.00018 0.00019 -0.00547 -0.00528 -3.14053 D29 0.00778 -0.00024 0.00024 -0.00408 -0.00384 0.00394 Item Value Threshold Converged? Maximum Force 0.017721 0.000450 NO RMS Force 0.002635 0.000300 NO Maximum Displacement 0.165240 0.001800 NO RMS Displacement 0.048648 0.001200 NO Predicted change in Energy=-6.844391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.771817 2.773224 -1.433664 2 1 0 -3.361013 3.204923 -2.328052 3 1 0 -4.843095 2.756322 -1.365173 4 6 0 -3.006116 2.295724 -0.476223 5 1 0 -3.458643 1.870273 0.404280 6 6 0 -1.495763 2.271493 -0.503018 7 1 0 -1.129438 2.788439 -1.383155 8 6 0 -0.956492 0.828565 -0.496715 9 1 0 -1.348070 0.306070 0.373904 10 6 0 0.553461 0.804983 -0.456992 11 1 0 0.998495 1.235617 0.424799 12 6 0 1.326804 0.322567 -1.405781 13 1 0 0.923040 -0.114227 -2.300914 14 1 0 2.397513 0.340284 -1.329123 15 1 0 -1.111571 2.798832 0.368004 16 1 0 -1.315234 0.306727 -1.377095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074734 0.000000 3 H 1.073598 1.823443 0.000000 4 C 1.315674 2.093291 2.092098 0.000000 5 H 2.071578 3.042443 2.415109 1.077531 0.000000 6 C 2.509633 2.771497 3.490415 1.510785 2.199332 7 H 2.642905 2.458906 3.713839 2.141779 3.076223 8 C 3.547623 3.844814 4.424494 2.520701 2.856170 9 H 3.902397 4.444756 4.609048 2.725905 2.627199 10 C 4.851380 4.958194 5.809933 3.859179 4.239529 11 H 5.345464 5.519208 6.296087 4.239407 4.502142 12 C 5.657069 5.579802 6.632681 4.850940 5.345298 13 H 5.579532 5.419466 6.508761 4.957382 5.518647 14 H 6.632552 6.508812 7.633147 5.809508 6.296039 15 H 3.213031 3.534631 4.114606 2.134277 2.524338 16 H 3.481610 3.672748 4.294934 2.761659 3.195649 6 7 8 9 10 6 C 0.000000 7 H 1.084467 0.000000 8 C 1.540421 2.157960 0.000000 9 H 2.157243 3.049133 1.088261 0.000000 10 C 2.520335 2.761163 1.510659 2.134273 0.000000 11 H 2.855732 3.195004 2.199284 2.524483 1.077523 12 C 3.546855 3.480540 2.509158 3.212865 1.315670 13 H 3.843788 3.671569 2.770674 3.534013 2.093224 14 H 4.423756 4.293689 3.490081 4.114713 2.092149 15 H 1.088287 1.751281 2.157253 2.503963 2.725506 16 H 2.157987 2.488665 1.084473 1.751307 2.141698 11 12 13 14 15 11 H 0.000000 12 C 2.071828 0.000000 13 H 3.042579 1.074745 0.000000 14 H 2.415598 1.073596 1.823466 0.000000 15 H 2.626641 3.901778 4.443949 4.608510 0.000000 16 H 3.076199 2.642241 2.457746 3.713209 3.049170 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.828718 0.612090 0.003117 2 1 0 -2.649289 1.507127 0.570364 3 1 0 -3.787114 0.539056 -0.475167 4 6 0 -1.927110 -0.340843 -0.096967 5 1 0 -2.146933 -1.222189 -0.676605 6 6 0 -0.554787 -0.307518 0.533978 7 1 0 -0.452239 0.572860 1.158867 8 6 0 0.555172 -0.307836 -0.534146 9 1 0 0.432203 -1.178791 -1.174949 10 6 0 1.927183 -0.341032 0.097181 11 1 0 2.146756 -1.222003 0.677469 12 6 0 2.828347 0.612286 -0.003183 13 1 0 2.648587 1.506792 -0.571183 14 1 0 3.786598 0.540169 0.475526 15 1 0 -0.431928 -1.178227 1.175180 16 1 0 0.452839 0.572326 -1.159384 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5459892 1.4185419 1.3756954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3576301174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\reactantitest321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 -0.000581 0.000028 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722433. 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(RHF) = -231.692515525 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 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 -0.000046378 0.000347943 -0.000909316 2 1 0.000256208 -0.000026974 0.000169218 3 1 0.000157305 -0.000200341 0.000197067 4 6 0.000242468 -0.000164717 0.001293565 5 1 0.000100883 0.000067736 -0.000184331 6 6 -0.003090575 0.005814865 -0.000277385 7 1 -0.000066610 -0.000571127 0.000156172 8 6 0.003001602 -0.005772551 -0.000184265 9 1 0.000109721 0.000710216 -0.000461762 10 6 -0.000246713 0.000154166 0.001214024 11 1 -0.000076318 -0.000085612 -0.000194967 12 6 0.000109910 -0.000352951 -0.000880353 13 1 -0.000246480 0.000037287 0.000170865 14 1 -0.000156222 0.000193095 0.000198564 15 1 -0.000115432 -0.000723714 -0.000470790 16 1 0.000066630 0.000572680 0.000163693 ------------------------------------------------------------------- Cartesian Forces: Max 0.005814865 RMS 0.001397023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005153161 RMS 0.000712486 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -7.99D-04 DEPred=-6.84D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.4270D+00 6.4726D-01 Trust test= 1.17D+00 RLast= 2.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00152 0.00505 0.02368 0.02387 Eigenvalues --- 0.03575 0.03586 0.04728 0.05046 0.05110 Eigenvalues --- 0.05238 0.05453 0.05466 0.11547 0.11685 Eigenvalues --- 0.12250 0.12261 0.12851 0.13189 0.15386 Eigenvalues --- 0.15767 0.15968 0.18292 0.19184 0.20443 Eigenvalues --- 0.21484 0.24508 0.30211 0.32354 0.34421 Eigenvalues --- 0.39481 0.39694 0.40211 0.40477 0.40563 Eigenvalues --- 0.40651 0.40741 0.40766 0.40896 0.40973 Eigenvalues --- 0.60183 0.63701 RFO step: Lambda=-7.99764820D-05 EMin= 1.37451192D-03 Quartic linear search produced a step of 0.28685. Iteration 1 RMS(Cart)= 0.02175671 RMS(Int)= 0.00022853 Iteration 2 RMS(Cart)= 0.00033395 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03095 -0.00005 -0.00028 -0.00007 -0.00035 2.03060 R2 2.02881 -0.00014 -0.00011 -0.00029 -0.00041 2.02840 R3 2.48626 0.00023 0.00152 -0.00042 0.00110 2.48736 R4 2.03624 -0.00022 -0.00033 -0.00059 -0.00092 2.03532 R5 2.85497 -0.00070 0.00349 -0.00710 -0.00361 2.85136 R6 2.04934 -0.00042 -0.00049 -0.00108 -0.00157 2.04777 R7 2.91097 0.00515 0.01131 0.00860 0.01991 2.93088 R8 2.05656 -0.00077 -0.00065 -0.00173 -0.00238 2.05418 R9 2.05651 -0.00075 -0.00064 -0.00169 -0.00233 2.05419 R10 2.85473 -0.00060 0.00325 -0.00661 -0.00336 2.85137 R11 2.04936 -0.00043 -0.00047 -0.00109 -0.00156 2.04779 R12 2.03622 -0.00023 -0.00033 -0.00059 -0.00091 2.03531 R13 2.48626 0.00024 0.00152 -0.00043 0.00109 2.48735 R14 2.03097 -0.00006 -0.00027 -0.00009 -0.00036 2.03061 R15 2.02880 -0.00014 -0.00011 -0.00029 -0.00040 2.02840 A1 2.02731 0.00039 0.00332 0.00037 0.00370 2.03101 A2 2.12814 -0.00022 -0.00113 -0.00127 -0.00240 2.12573 A3 2.12773 -0.00017 -0.00220 0.00090 -0.00130 2.12644 A4 2.08695 0.00053 -0.00116 0.00298 0.00182 2.08877 A5 2.18307 -0.00105 -0.00351 -0.00190 -0.00542 2.17766 A6 2.01308 0.00051 0.00467 -0.00113 0.00353 2.01662 A7 1.92244 -0.00002 -0.00139 0.00357 0.00218 1.92462 A8 1.94436 0.00058 0.00361 -0.00396 -0.00035 1.94401 A9 1.90811 -0.00002 -0.00053 0.00417 0.00363 1.91175 A10 1.90877 -0.00043 -0.00164 -0.00351 -0.00515 1.90363 A11 1.87479 0.00028 0.00033 0.00378 0.00409 1.87887 A12 1.90395 -0.00041 -0.00049 -0.00382 -0.00432 1.89963 A13 1.90397 -0.00042 -0.00045 -0.00388 -0.00434 1.89963 A14 1.94405 0.00063 0.00322 -0.00324 -0.00002 1.94403 A15 1.90880 -0.00044 -0.00160 -0.00357 -0.00516 1.90364 A16 1.90829 -0.00003 -0.00033 0.00388 0.00355 1.91183 A17 1.87485 0.00028 0.00042 0.00359 0.00399 1.87884 A18 1.92248 -0.00003 -0.00136 0.00341 0.00205 1.92453 A19 2.01319 0.00048 0.00472 -0.00114 0.00357 2.01676 A20 2.18252 -0.00093 -0.00343 -0.00159 -0.00502 2.17750 A21 2.08739 0.00045 -0.00129 0.00268 0.00139 2.08878 A22 2.12801 -0.00021 -0.00118 -0.00114 -0.00231 2.12570 A23 2.12783 -0.00017 -0.00216 0.00079 -0.00137 2.12646 A24 2.02734 0.00038 0.00333 0.00035 0.00368 2.03102 D1 -3.14057 0.00000 -0.00166 0.00091 -0.00076 -3.14133 D2 -0.01313 -0.00009 -0.00247 -0.00343 -0.00590 -0.01903 D3 0.00388 -0.00003 -0.00122 0.00081 -0.00041 0.00347 D4 3.13132 -0.00012 -0.00203 -0.00353 -0.00555 3.12577 D5 0.09247 -0.00010 0.01786 0.00626 0.02411 0.11658 D6 -2.02889 0.00006 0.01846 0.01091 0.02937 -1.99952 D7 2.14866 0.00021 0.01712 0.01546 0.03259 2.18126 D8 -3.06274 -0.00019 0.01705 0.00211 0.01915 -3.04359 D9 1.09908 -0.00002 0.01765 0.00677 0.02441 1.12350 D10 -1.00655 0.00013 0.01631 0.01132 0.02763 -0.97891 D11 -0.98619 0.00011 0.00141 0.00594 0.00734 -0.97885 D12 -3.09430 0.00002 0.00007 0.00573 0.00580 -3.08850 D13 1.05974 -0.00005 0.00074 0.00600 0.00674 1.06648 D14 -3.11548 0.00004 0.00188 0.00645 0.00833 -3.10715 D15 1.05960 -0.00004 0.00055 0.00623 0.00679 1.06639 D16 -1.06955 -0.00012 0.00121 0.00651 0.00773 -1.06182 D17 1.12188 0.00019 0.00271 0.00609 0.00879 1.13067 D18 -0.98623 0.00010 0.00137 0.00588 0.00725 -0.97897 D19 -3.11537 0.00003 0.00204 0.00615 0.00819 -3.10718 D20 1.09890 -0.00001 0.01695 0.00786 0.02481 1.12371 D21 -2.02854 0.00006 0.01771 0.01155 0.02927 -1.99927 D22 -1.00667 0.00013 0.01568 0.01221 0.02790 -0.97877 D23 2.14907 0.00020 0.01644 0.01591 0.03236 2.18143 D24 -3.06307 -0.00017 0.01617 0.00350 0.01966 -3.04341 D25 0.09267 -0.00010 0.01693 0.00720 0.02412 0.11679 D26 -0.01364 -0.00008 -0.00227 -0.00313 -0.00540 -0.01903 D27 3.13083 -0.00011 -0.00186 -0.00322 -0.00507 3.12576 D28 -3.14053 0.00000 -0.00152 0.00074 -0.00078 -3.14130 D29 0.00394 -0.00003 -0.00110 0.00065 -0.00045 0.00349 Item Value Threshold Converged? Maximum Force 0.005153 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.073532 0.001800 NO RMS Displacement 0.021761 0.001200 NO Predicted change in Energy=-7.592245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.765219 2.759546 -1.441229 2 1 0 -3.348408 3.166023 -2.344390 3 1 0 -4.836453 2.745139 -1.374890 4 6 0 -3.003164 2.307279 -0.467960 5 1 0 -3.457346 1.906670 0.422690 6 6 0 -1.494894 2.277726 -0.498904 7 1 0 -1.127413 2.787046 -1.381975 8 6 0 -0.957557 0.822841 -0.492601 9 1 0 -1.356580 0.305009 0.375881 10 6 0 0.550406 0.793457 -0.448953 11 1 0 0.997321 1.198817 0.443215 12 6 0 1.320340 0.335952 -1.413526 13 1 0 0.910846 -0.075316 -2.317869 14 1 0 2.390998 0.350650 -1.338540 15 1 0 -1.103198 2.800382 0.370020 16 1 0 -1.317617 0.308593 -1.375886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074548 0.000000 3 H 1.073383 1.825199 0.000000 4 C 1.316255 2.092278 2.091696 0.000000 5 H 2.072771 3.042133 2.415835 1.077045 0.000000 6 C 2.504896 2.762319 3.485949 1.508876 2.199599 7 H 2.638614 2.450038 3.709283 2.141037 3.075787 8 C 3.540294 3.825675 4.418086 2.527581 2.874263 9 H 3.889496 4.421838 4.596623 2.726241 2.642106 10 C 4.845073 4.941913 5.803849 3.862625 4.249833 11 H 5.354325 5.525035 6.303137 4.250037 4.510603 12 C 5.633603 5.538323 6.611488 4.844885 5.353982 13 H 5.538098 5.352404 6.471137 4.941497 5.524494 14 H 6.611531 6.471387 7.613865 5.803731 6.302877 15 H 3.220038 3.541566 4.121280 2.134299 2.518632 16 H 3.464419 3.636898 4.280066 2.767697 3.219809 6 7 8 9 10 6 C 0.000000 7 H 1.083634 0.000000 8 C 1.550955 2.162854 0.000000 9 H 2.162404 3.050095 1.087028 0.000000 10 C 2.527608 2.767671 1.508881 2.134368 0.000000 11 H 2.874504 3.219983 2.199696 2.518785 1.077039 12 C 3.540136 3.464153 2.504791 3.220067 1.316249 13 H 3.825314 3.636415 2.762104 3.541490 2.092255 14 H 4.418006 4.279852 3.485886 4.121367 2.091704 15 H 1.087026 1.752213 2.162405 2.508211 2.726330 16 H 2.162871 2.485749 1.083645 1.752204 2.140982 11 12 13 14 15 11 H 0.000000 12 C 2.072767 0.000000 13 H 3.042117 1.074552 0.000000 14 H 2.415859 1.073382 1.825208 0.000000 15 H 2.642452 3.889472 4.421625 4.596714 0.000000 16 H 3.075803 2.638367 2.449645 3.709041 3.050112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.816858 0.620799 -0.004393 2 1 0 -2.620765 1.524596 0.542740 3 1 0 -3.776621 0.550021 -0.479783 4 6 0 -1.929444 -0.348052 -0.084070 5 1 0 -2.161842 -1.239510 -0.642031 6 6 0 -0.556304 -0.310723 0.540271 7 1 0 -0.448996 0.572499 1.158871 8 6 0 0.556360 -0.310856 -0.540211 9 1 0 0.424202 -1.179599 -1.180094 10 6 0 1.929519 -0.348121 0.084102 11 1 0 2.162111 -1.239502 0.642093 12 6 0 2.816738 0.620893 0.004319 13 1 0 2.620393 1.524622 -0.542842 14 1 0 3.776555 0.550345 0.479633 15 1 0 -0.424263 -1.179409 1.180252 16 1 0 0.449158 0.572299 -1.158944 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3557614 1.4253630 1.3796040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3486837334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\reactantitest321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000299 0.000009 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722433. 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(RHF) = -231.692598965 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0018 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 0.000162285 -0.000055120 0.000235638 2 1 -0.000036158 0.000006417 -0.000048396 3 1 0.000001394 0.000037111 -0.000059500 4 6 -0.000241534 -0.000044905 -0.000124819 5 1 0.000021186 -0.000042941 -0.000014111 6 6 -0.000406957 0.000844356 0.000133420 7 1 0.000078889 -0.000131779 -0.000041244 8 6 0.000400509 -0.000846496 0.000142750 9 1 -0.000109225 0.000132384 -0.000084484 10 6 0.000233213 0.000040341 -0.000130456 11 1 -0.000028252 0.000044562 -0.000009888 12 6 -0.000152182 0.000053489 0.000227609 13 1 0.000040975 -0.000007375 -0.000046341 14 1 -0.000000427 -0.000037192 -0.000059671 15 1 0.000117890 -0.000131516 -0.000083721 16 1 -0.000081608 0.000138664 -0.000036786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846496 RMS 0.000216772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556777 RMS 0.000093950 Search for a local minimum. Step number 5 out of a maximum of 78 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 3 4 5 DE= -8.34D-05 DEPred=-7.59D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.93D-02 DXNew= 1.4270D+00 2.9777D-01 Trust test= 1.10D+00 RLast= 9.93D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00137 0.00156 0.00502 0.02368 0.02386 Eigenvalues --- 0.03568 0.03585 0.04720 0.05046 0.05095 Eigenvalues --- 0.05238 0.05452 0.05466 0.10739 0.11678 Eigenvalues --- 0.12220 0.12256 0.12851 0.13263 0.15352 Eigenvalues --- 0.15767 0.16020 0.18293 0.19184 0.20351 Eigenvalues --- 0.21482 0.24666 0.30211 0.31732 0.34006 Eigenvalues --- 0.39481 0.39696 0.40211 0.40478 0.40563 Eigenvalues --- 0.40651 0.40741 0.40768 0.40896 0.40984 Eigenvalues --- 0.60183 0.63943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.64453884D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06025 -0.06025 Iteration 1 RMS(Cart)= 0.01142082 RMS(Int)= 0.00006073 Iteration 2 RMS(Cart)= 0.00008927 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03060 0.00003 -0.00002 0.00012 0.00010 2.03070 R2 2.02840 -0.00001 -0.00002 0.00001 -0.00002 2.02838 R3 2.48736 -0.00017 0.00007 -0.00038 -0.00031 2.48705 R4 2.03532 0.00000 -0.00006 0.00003 -0.00002 2.03530 R5 2.85136 0.00009 -0.00022 0.00068 0.00046 2.85182 R6 2.04777 0.00000 -0.00009 0.00006 -0.00004 2.04774 R7 2.93088 0.00056 0.00120 0.00198 0.00318 2.93406 R8 2.05418 -0.00009 -0.00014 -0.00020 -0.00034 2.05384 R9 2.05419 -0.00009 -0.00014 -0.00020 -0.00034 2.05385 R10 2.85137 0.00009 -0.00020 0.00060 0.00040 2.85177 R11 2.04779 -0.00001 -0.00009 0.00004 -0.00005 2.04774 R12 2.03531 0.00000 -0.00006 0.00005 -0.00001 2.03530 R13 2.48735 -0.00016 0.00007 -0.00037 -0.00030 2.48705 R14 2.03061 0.00003 -0.00002 0.00011 0.00009 2.03070 R15 2.02840 -0.00001 -0.00002 0.00001 -0.00001 2.02838 A1 2.03101 -0.00008 0.00022 -0.00082 -0.00060 2.03041 A2 2.12573 0.00002 -0.00014 0.00034 0.00020 2.12593 A3 2.12644 0.00006 -0.00008 0.00048 0.00040 2.12684 A4 2.08877 0.00005 0.00011 0.00024 0.00035 2.08912 A5 2.17766 -0.00006 -0.00033 -0.00030 -0.00062 2.17703 A6 2.01662 0.00001 0.00021 0.00007 0.00028 2.01689 A7 1.92462 0.00007 0.00013 0.00036 0.00049 1.92512 A8 1.94401 -0.00001 -0.00002 -0.00010 -0.00012 1.94389 A9 1.91175 0.00013 0.00022 0.00084 0.00105 1.91280 A10 1.90363 -0.00009 -0.00031 -0.00073 -0.00104 1.90259 A11 1.87887 0.00003 0.00025 0.00037 0.00062 1.87949 A12 1.89963 -0.00012 -0.00026 -0.00075 -0.00101 1.89862 A13 1.89963 -0.00012 -0.00026 -0.00076 -0.00102 1.89861 A14 1.94403 -0.00002 0.00000 -0.00017 -0.00017 1.94386 A15 1.90364 -0.00010 -0.00031 -0.00072 -0.00103 1.90261 A16 1.91183 0.00012 0.00021 0.00078 0.00100 1.91283 A17 1.87884 0.00003 0.00024 0.00040 0.00064 1.87948 A18 1.92453 0.00008 0.00012 0.00046 0.00059 1.92512 A19 2.01676 -0.00001 0.00022 -0.00011 0.00011 2.01687 A20 2.17750 -0.00004 -0.00030 -0.00014 -0.00045 2.17705 A21 2.08878 0.00005 0.00008 0.00026 0.00035 2.08913 A22 2.12570 0.00003 -0.00014 0.00037 0.00023 2.12592 A23 2.12646 0.00006 -0.00008 0.00046 0.00038 2.12684 A24 2.03102 -0.00008 0.00022 -0.00083 -0.00061 2.03041 D1 -3.14133 0.00001 -0.00005 0.00055 0.00051 -3.14082 D2 -0.01903 0.00001 -0.00036 0.00142 0.00106 -0.01797 D3 0.00347 0.00001 -0.00002 0.00019 0.00017 0.00364 D4 3.12577 0.00001 -0.00033 0.00105 0.00072 3.12649 D5 0.11658 -0.00010 0.00145 -0.01775 -0.01630 0.10028 D6 -1.99952 -0.00003 0.00177 -0.01701 -0.01524 -2.01476 D7 2.18126 0.00005 0.00196 -0.01656 -0.01460 2.16666 D8 -3.04359 -0.00010 0.00115 -0.01691 -0.01576 -3.05935 D9 1.12350 -0.00002 0.00147 -0.01617 -0.01470 1.10879 D10 -0.97891 0.00005 0.00166 -0.01573 -0.01406 -0.99297 D11 -0.97885 0.00004 0.00044 0.00114 0.00159 -0.97726 D12 -3.08850 -0.00002 0.00035 0.00078 0.00113 -3.08737 D13 1.06648 -0.00005 0.00041 0.00079 0.00120 1.06768 D14 -3.10715 0.00002 0.00050 0.00125 0.00175 -3.10540 D15 1.06639 -0.00004 0.00041 0.00088 0.00129 1.06768 D16 -1.06182 -0.00006 0.00047 0.00089 0.00136 -1.06046 D17 1.13067 0.00011 0.00053 0.00163 0.00216 1.13283 D18 -0.97897 0.00004 0.00044 0.00126 0.00170 -0.97728 D19 -3.10718 0.00002 0.00049 0.00128 0.00177 -3.10541 D20 1.12371 -0.00002 0.00149 -0.01592 -0.01443 1.10928 D21 -1.99927 -0.00003 0.00176 -0.01678 -0.01502 -2.01429 D22 -0.97877 0.00006 0.00168 -0.01539 -0.01371 -0.99248 D23 2.18143 0.00005 0.00195 -0.01625 -0.01430 2.16714 D24 -3.04341 -0.00010 0.00118 -0.01664 -0.01545 -3.05886 D25 0.11679 -0.00011 0.00145 -0.01749 -0.01604 0.10075 D26 -0.01903 0.00001 -0.00033 0.00142 0.00109 -0.01794 D27 3.12576 0.00001 -0.00031 0.00108 0.00077 3.12653 D28 -3.14130 0.00001 -0.00005 0.00053 0.00049 -3.14082 D29 0.00349 0.00001 -0.00003 0.00019 0.00016 0.00365 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.040220 0.001800 NO RMS Displacement 0.011430 0.001200 NO Predicted change in Energy=-4.118406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.768898 2.767122 -1.436453 2 1 0 -3.353115 3.187307 -2.333856 3 1 0 -4.840118 2.749724 -1.370742 4 6 0 -3.005996 2.302403 -0.469962 5 1 0 -3.458992 1.887759 0.414835 6 6 0 -1.497414 2.277619 -0.501790 7 1 0 -1.131597 2.786818 -1.385598 8 6 0 -0.955051 0.822806 -0.495389 9 1 0 -1.353753 0.304520 0.372746 10 6 0 0.553189 0.798280 -0.451027 11 1 0 0.998862 1.217596 0.435287 12 6 0 1.324043 0.328525 -1.408737 13 1 0 0.915677 -0.096387 -2.307318 14 1 0 2.394685 0.346314 -1.334282 15 1 0 -1.105866 2.800889 0.366604 16 1 0 -1.313594 0.308521 -1.379236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074599 0.000000 3 H 1.073374 1.824896 0.000000 4 C 1.316088 2.092283 2.091771 0.000000 5 H 2.072822 3.042259 2.416357 1.077034 0.000000 6 C 2.504565 2.761816 3.485919 1.509121 2.199995 7 H 2.637865 2.448413 3.708736 2.141592 3.076789 8 C 3.547351 3.836865 4.424138 2.529076 2.869207 9 H 3.894938 4.430983 4.601469 2.726096 2.634473 10 C 4.850550 4.950930 5.808766 3.864005 4.246678 11 H 5.351259 5.521559 6.301019 4.246783 4.507992 12 C 5.646732 5.559163 6.622729 4.850436 5.351080 13 H 5.559077 5.385717 6.488968 4.950716 5.521294 14 H 6.622727 6.489037 7.623653 5.808673 6.300873 15 H 3.216193 3.534393 4.118936 2.135141 2.524547 16 H 3.475128 3.654908 4.289046 2.768857 3.211762 6 7 8 9 10 6 C 0.000000 7 H 1.083615 0.000000 8 C 1.552636 2.163558 0.000000 9 H 2.163001 3.050071 1.086850 0.000000 10 C 2.529030 2.768792 1.509092 2.135142 0.000000 11 H 2.869347 3.211998 2.199953 2.524364 1.077034 12 C 3.547132 3.474754 2.504554 3.216341 1.316090 13 H 3.836515 3.654282 2.761816 3.534654 2.092281 14 H 4.423960 4.288748 3.485903 4.119039 2.091775 15 H 1.086844 1.752448 2.163005 2.508654 2.726064 16 H 2.163572 2.484978 1.083617 1.752447 2.141568 11 12 13 14 15 11 H 0.000000 12 C 2.072828 0.000000 13 H 3.042261 1.074598 0.000000 14 H 2.416367 1.073375 1.824896 0.000000 15 H 2.634656 3.894725 4.430655 4.601284 0.000000 16 H 3.076745 2.637878 2.448456 3.708744 3.050083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.823416 0.615994 -0.001052 2 1 0 -2.634476 1.514134 0.557884 3 1 0 -3.781583 0.545737 -0.479708 4 6 0 -1.929849 -0.346074 -0.090788 5 1 0 -2.154804 -1.231782 -0.660805 6 6 0 -0.558879 -0.307723 0.538828 7 1 0 -0.453399 0.576389 1.156438 8 6 0 0.558954 -0.308223 -0.538727 9 1 0 0.427669 -1.176781 -1.178738 10 6 0 1.929880 -0.346062 0.090946 11 1 0 2.154937 -1.231487 0.661363 12 6 0 2.823315 0.616093 0.000809 13 1 0 2.634259 1.513958 -0.558526 14 1 0 3.781483 0.546183 0.479517 15 1 0 -0.427644 -1.175716 1.179606 16 1 0 0.453524 0.575342 -1.157132 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4405849 1.4204491 1.3764925 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2674767952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\reactantitest321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 0.000261 0.000002 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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=4722433. 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(RHF) = -231.692601773 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0018 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 -0.000038169 0.000002420 -0.000017287 2 1 -0.000012920 -0.000016035 0.000001920 3 1 -0.000010537 0.000020514 -0.000002706 4 6 0.000154697 -0.000036613 -0.000093774 5 1 0.000043148 0.000016642 0.000019366 6 6 -0.000161265 -0.000119704 0.000055657 7 1 0.000008569 -0.000007850 0.000004889 8 6 0.000142039 0.000119587 0.000053084 9 1 -0.000047983 0.000022735 0.000028500 10 6 -0.000138372 0.000030667 -0.000087349 11 1 -0.000040053 -0.000015473 0.000017117 12 6 0.000036000 -0.000001386 -0.000014396 13 1 0.000012490 0.000013732 0.000001807 14 1 0.000009997 -0.000018238 -0.000003324 15 1 0.000052464 -0.000022170 0.000032120 16 1 -0.000010103 0.000011171 0.000004377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161265 RMS 0.000057825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165106 RMS 0.000040680 Search for a local minimum. Step number 6 out of a maximum of 78 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 3 4 5 6 DE= -2.81D-06 DEPred=-4.12D-06 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 1.4270D+00 1.5710D-01 Trust test= 6.82D-01 RLast= 5.24D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00206 0.00502 0.02372 0.02396 Eigenvalues --- 0.03584 0.03592 0.04671 0.05046 0.05122 Eigenvalues --- 0.05238 0.05455 0.05466 0.09237 0.11676 Eigenvalues --- 0.12230 0.12255 0.12850 0.12999 0.15361 Eigenvalues --- 0.15766 0.15992 0.18293 0.19183 0.21332 Eigenvalues --- 0.21502 0.24840 0.30208 0.32105 0.34825 Eigenvalues --- 0.39481 0.39697 0.40210 0.40478 0.40563 Eigenvalues --- 0.40645 0.40741 0.40773 0.40896 0.40999 Eigenvalues --- 0.60183 0.63858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.55460697D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73887 0.28527 -0.02414 Iteration 1 RMS(Cart)= 0.00416957 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 -0.00001 -0.00003 0.00001 -0.00002 2.03068 R2 2.02838 0.00001 -0.00001 0.00002 0.00001 2.02840 R3 2.48705 0.00005 0.00011 -0.00006 0.00004 2.48709 R4 2.03530 -0.00001 -0.00002 0.00000 -0.00001 2.03529 R5 2.85182 -0.00014 -0.00021 -0.00033 -0.00054 2.85129 R6 2.04774 0.00000 -0.00003 0.00003 0.00001 2.04774 R7 2.93406 -0.00017 -0.00035 0.00011 -0.00024 2.93382 R8 2.05384 0.00003 0.00003 0.00003 0.00006 2.05390 R9 2.05385 0.00003 0.00003 0.00001 0.00004 2.05389 R10 2.85177 -0.00012 -0.00019 -0.00028 -0.00047 2.85130 R11 2.04774 -0.00001 -0.00002 0.00002 0.00000 2.04774 R12 2.03530 -0.00001 -0.00002 0.00001 -0.00001 2.03529 R13 2.48705 0.00005 0.00010 -0.00006 0.00004 2.48709 R14 2.03070 -0.00001 -0.00003 0.00002 -0.00002 2.03068 R15 2.02838 0.00001 -0.00001 0.00002 0.00001 2.02840 A1 2.03041 -0.00001 0.00025 -0.00031 -0.00006 2.03035 A2 2.12593 0.00000 -0.00011 0.00010 -0.00001 2.12592 A3 2.12684 0.00001 -0.00014 0.00021 0.00007 2.12691 A4 2.08912 0.00000 -0.00005 0.00011 0.00006 2.08918 A5 2.17703 0.00009 0.00003 0.00030 0.00033 2.17737 A6 2.01689 -0.00009 0.00001 -0.00040 -0.00039 2.01650 A7 1.92512 0.00000 -0.00008 0.00021 0.00014 1.92525 A8 1.94389 -0.00001 0.00002 -0.00011 -0.00009 1.94380 A9 1.91280 0.00004 -0.00019 0.00058 0.00039 1.91319 A10 1.90259 -0.00001 0.00015 -0.00035 -0.00020 1.90239 A11 1.87949 0.00000 -0.00006 0.00000 -0.00007 1.87943 A12 1.89862 -0.00003 0.00016 -0.00034 -0.00018 1.89844 A13 1.89861 -0.00003 0.00016 -0.00034 -0.00018 1.89844 A14 1.94386 0.00000 0.00004 -0.00010 -0.00006 1.94380 A15 1.90261 -0.00001 0.00015 -0.00037 -0.00022 1.90239 A16 1.91283 0.00004 -0.00017 0.00053 0.00035 1.91318 A17 1.87948 0.00001 -0.00007 0.00002 -0.00005 1.87943 A18 1.92512 0.00001 -0.00010 0.00025 0.00014 1.92526 A19 2.01687 -0.00008 0.00006 -0.00041 -0.00036 2.01651 A20 2.17705 0.00008 -0.00001 0.00031 0.00031 2.17736 A21 2.08913 0.00000 -0.00006 0.00011 0.00005 2.08917 A22 2.12592 0.00000 -0.00012 0.00011 0.00000 2.12592 A23 2.12684 0.00001 -0.00013 0.00020 0.00006 2.12691 A24 2.03041 -0.00001 0.00025 -0.00031 -0.00006 2.03035 D1 -3.14082 0.00001 -0.00015 0.00009 -0.00006 -3.14089 D2 -0.01797 0.00002 -0.00042 0.00041 -0.00001 -0.01798 D3 0.00364 0.00001 -0.00005 0.00004 -0.00002 0.00362 D4 3.12649 0.00002 -0.00032 0.00036 0.00004 3.12653 D5 0.10028 -0.00001 0.00484 0.00072 0.00555 0.10583 D6 -2.01476 0.00001 0.00469 0.00109 0.00577 -2.00898 D7 2.16666 0.00002 0.00460 0.00120 0.00579 2.17245 D8 -3.05935 0.00000 0.00458 0.00103 0.00561 -3.05374 D9 1.10879 0.00002 0.00443 0.00140 0.00583 1.11463 D10 -0.99297 0.00004 0.00434 0.00151 0.00585 -0.98712 D11 -0.97726 0.00000 -0.00024 0.00024 0.00000 -0.97726 D12 -3.08737 -0.00002 -0.00015 -0.00013 -0.00029 -3.08766 D13 1.06768 -0.00002 -0.00015 -0.00013 -0.00028 1.06740 D14 -3.10540 0.00001 -0.00026 0.00028 0.00002 -3.10538 D15 1.06768 -0.00001 -0.00017 -0.00009 -0.00027 1.06741 D16 -1.06046 -0.00001 -0.00017 -0.00009 -0.00026 -1.06072 D17 1.13283 0.00003 -0.00035 0.00067 0.00031 1.13314 D18 -0.97728 0.00000 -0.00027 0.00030 0.00003 -0.97725 D19 -3.10541 0.00001 -0.00026 0.00030 0.00003 -3.10538 D20 1.10928 0.00002 0.00437 0.00061 0.00498 1.11426 D21 -2.01429 0.00001 0.00463 0.00030 0.00493 -2.00936 D22 -0.99248 0.00003 0.00425 0.00075 0.00500 -0.98747 D23 2.16714 0.00002 0.00451 0.00044 0.00495 2.17209 D24 -3.05886 0.00000 0.00451 0.00025 0.00476 -3.05410 D25 0.10075 -0.00001 0.00477 -0.00006 0.00471 0.10546 D26 -0.01794 0.00002 -0.00042 0.00040 -0.00002 -0.01796 D27 3.12653 0.00002 -0.00032 0.00035 0.00003 3.12655 D28 -3.14082 0.00000 -0.00015 0.00008 -0.00007 -3.14088 D29 0.00365 0.00001 -0.00005 0.00003 -0.00003 0.00362 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.015376 0.001800 NO RMS Displacement 0.004169 0.001200 NO Predicted change in Energy=-6.043082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.767687 2.764220 -1.438007 2 1 0 -3.351792 3.179171 -2.337778 3 1 0 -4.838916 2.748039 -1.372018 4 6 0 -3.004898 2.304234 -0.469133 5 1 0 -3.457944 1.894821 0.418064 6 6 0 -1.496620 2.277957 -0.500689 7 1 0 -1.130002 2.786818 -1.384363 8 6 0 -0.955882 0.822672 -0.494597 9 1 0 -1.355406 0.304723 0.373391 10 6 0 0.552088 0.796591 -0.450380 11 1 0 0.997780 1.211015 0.438215 12 6 0 1.322866 0.331131 -1.410275 13 1 0 0.914431 -0.088899 -2.311107 14 1 0 2.393511 0.347682 -1.335491 15 1 0 -1.104297 2.800507 0.367827 16 1 0 -1.315170 0.309135 -1.378576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073382 1.824858 0.000000 4 C 1.316112 2.092292 2.091838 0.000000 5 H 2.072872 3.042284 2.416498 1.077028 0.000000 6 C 2.504547 2.762018 3.485847 1.508837 2.199475 7 H 2.638327 2.449345 3.709138 2.141441 3.076316 8 C 3.544838 3.832856 4.422088 2.528664 2.871022 9 H 3.892221 4.427013 4.599031 2.725567 2.636489 10 C 4.848445 4.947649 5.806935 3.863352 4.247429 11 H 5.351853 5.522549 6.301302 4.247333 4.507934 12 C 5.642199 5.551938 6.618947 4.848549 5.352017 13 H 5.552010 5.374165 6.483140 4.947837 5.522787 14 H 6.618952 6.483087 7.620436 5.807021 6.301438 15 H 3.218073 3.537643 4.120339 2.135198 2.522388 16 H 3.470707 3.647602 4.285450 2.768156 3.214622 6 7 8 9 10 6 C 0.000000 7 H 1.083618 0.000000 8 C 1.552511 2.163301 0.000000 9 H 2.162778 3.049804 1.086873 0.000000 10 C 2.528672 2.768167 1.508844 2.135197 0.000000 11 H 2.870878 3.214405 2.199488 2.522509 1.077028 12 C 3.544993 3.470969 2.504550 3.217965 1.316112 13 H 3.833117 3.648055 2.762017 3.537460 2.092293 14 H 4.422214 4.285664 3.485850 4.120255 2.091836 15 H 1.086875 1.752432 2.162784 2.508391 2.725574 16 H 2.163300 2.484599 1.083617 1.752434 2.141452 11 12 13 14 15 11 H 0.000000 12 C 2.072870 0.000000 13 H 3.042284 1.074589 0.000000 14 H 2.416494 1.073382 1.824858 0.000000 15 H 2.636317 3.892375 4.427258 4.599164 0.000000 16 H 3.076338 2.638318 2.449319 3.709132 3.049807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.821059 0.617661 -0.002142 2 1 0 -2.629615 1.517870 0.552577 3 1 0 -3.779874 0.547411 -0.479518 4 6 0 -1.929673 -0.346777 -0.088405 5 1 0 -2.157076 -1.234578 -0.654166 6 6 0 -0.558182 -0.309077 0.539431 7 1 0 -0.451665 0.574560 1.157548 8 6 0 0.558135 -0.308702 -0.539515 9 1 0 0.425790 -1.176759 -1.180027 10 6 0 1.929636 -0.346776 0.088296 11 1 0 2.156947 -1.234790 0.653762 12 6 0 2.821138 0.617579 0.002325 13 1 0 2.629791 1.517996 -0.552092 14 1 0 3.779956 0.547054 0.479653 15 1 0 -0.425807 -1.177545 1.179381 16 1 0 0.451585 0.575335 -1.157052 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4112859 1.4221634 1.3775918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2967606148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\reactantitest321.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000269 -0.000095 0.000009 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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(RHF) = -231.692602367 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0018 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 -0.000004800 -0.000001545 0.000003033 2 1 -0.000001317 0.000000948 -0.000000876 3 1 -0.000001058 0.000001000 0.000000224 4 6 0.000004091 -0.000003222 -0.000003314 5 1 -0.000004791 -0.000001312 0.000001072 6 6 0.000002556 -0.000019119 -0.000005093 7 1 0.000008866 -0.000007449 -0.000001126 8 6 0.000001842 0.000022213 -0.000001073 9 1 -0.000005347 0.000004885 0.000005766 10 6 -0.000007767 0.000002254 -0.000006594 11 1 0.000003402 0.000000268 0.000001811 12 6 0.000005112 0.000002182 0.000002408 13 1 0.000001650 -0.000000297 -0.000000513 14 1 0.000001438 -0.000001425 0.000000236 15 1 0.000004282 -0.000005970 0.000004735 16 1 -0.000008160 0.000006589 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022213 RMS 0.000005730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037096 RMS 0.000006211 Search for a local minimum. Step number 7 out of a maximum of 78 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 3 4 5 6 7 DE= -5.94D-07 DEPred=-6.04D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.85D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00215 0.00503 0.02371 0.02395 Eigenvalues --- 0.03583 0.03586 0.04728 0.05046 0.05130 Eigenvalues --- 0.05239 0.05454 0.05466 0.09366 0.11677 Eigenvalues --- 0.12200 0.12255 0.12850 0.12915 0.15367 Eigenvalues --- 0.15766 0.15967 0.18293 0.19183 0.20672 Eigenvalues --- 0.21495 0.24941 0.30212 0.31822 0.35276 Eigenvalues --- 0.39481 0.39692 0.40211 0.40487 0.40563 Eigenvalues --- 0.40646 0.40741 0.40772 0.40895 0.40999 Eigenvalues --- 0.60183 0.63656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-5.06460193D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04685 -0.03028 -0.02296 0.00639 Iteration 1 RMS(Cart)= 0.00025945 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48709 0.00000 -0.00001 0.00001 0.00000 2.48709 R4 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R5 2.85129 0.00001 0.00001 0.00000 0.00001 2.85130 R6 2.04774 0.00000 0.00001 -0.00001 0.00000 2.04774 R7 2.93382 -0.00004 -0.00009 -0.00002 -0.00010 2.93372 R8 2.05390 0.00000 0.00001 0.00000 0.00001 2.05391 R9 2.05389 0.00000 0.00001 0.00001 0.00002 2.05391 R10 2.85130 0.00000 0.00001 -0.00002 -0.00002 2.85128 R11 2.04774 0.00000 0.00001 0.00000 0.00000 2.04775 R12 2.03529 0.00000 0.00001 0.00001 0.00001 2.03530 R13 2.48709 0.00000 -0.00001 0.00001 0.00000 2.48709 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03035 0.00000 -0.00004 0.00003 -0.00001 2.03034 A2 2.12592 0.00000 0.00002 0.00000 0.00002 2.12594 A3 2.12691 0.00000 0.00002 -0.00003 -0.00001 2.12690 A4 2.08918 -0.00001 0.00000 -0.00004 -0.00005 2.08913 A5 2.17737 0.00001 0.00004 0.00002 0.00006 2.17742 A6 2.01650 0.00000 -0.00004 0.00003 -0.00001 2.01649 A7 1.92525 0.00001 0.00000 0.00007 0.00007 1.92532 A8 1.94380 0.00000 0.00000 0.00000 -0.00001 1.94379 A9 1.91319 0.00000 0.00001 -0.00003 -0.00001 1.91318 A10 1.90239 -0.00001 0.00001 -0.00003 -0.00002 1.90237 A11 1.87943 0.00000 -0.00002 0.00004 0.00002 1.87944 A12 1.89844 -0.00001 0.00000 -0.00005 -0.00005 1.89839 A13 1.89844 -0.00001 0.00000 -0.00005 -0.00004 1.89839 A14 1.94380 0.00000 -0.00001 -0.00001 -0.00001 1.94379 A15 1.90239 -0.00001 0.00001 -0.00003 -0.00002 1.90237 A16 1.91318 0.00000 0.00001 -0.00001 0.00000 1.91319 A17 1.87943 0.00000 -0.00002 0.00003 0.00001 1.87944 A18 1.92526 0.00001 0.00000 0.00006 0.00006 1.92532 A19 2.01651 0.00000 -0.00004 0.00001 -0.00003 2.01648 A20 2.17736 0.00001 0.00004 0.00004 0.00008 2.17744 A21 2.08917 -0.00001 0.00000 -0.00004 -0.00004 2.08913 A22 2.12592 0.00000 0.00002 0.00000 0.00002 2.12594 A23 2.12691 0.00000 0.00002 -0.00003 -0.00001 2.12690 A24 2.03035 0.00000 -0.00004 0.00003 -0.00001 2.03034 D1 -3.14089 0.00000 0.00001 -0.00002 0.00000 -3.14089 D2 -0.01798 0.00000 0.00005 -0.00001 0.00004 -0.01794 D3 0.00362 0.00000 0.00000 0.00001 0.00001 0.00363 D4 3.12653 0.00000 0.00005 0.00001 0.00006 3.12659 D5 0.10583 -0.00001 -0.00016 -0.00036 -0.00052 0.10531 D6 -2.00898 0.00000 -0.00017 -0.00037 -0.00054 -2.00952 D7 2.17245 0.00000 -0.00018 -0.00028 -0.00046 2.17199 D8 -3.05374 -0.00001 -0.00012 -0.00036 -0.00048 -3.05422 D9 1.11463 0.00000 -0.00013 -0.00037 -0.00050 1.11413 D10 -0.98712 0.00001 -0.00014 -0.00028 -0.00042 -0.98754 D11 -0.97726 0.00000 -0.00002 0.00005 0.00003 -0.97723 D12 -3.08766 0.00000 -0.00003 0.00010 0.00007 -3.08759 D13 1.06740 0.00000 -0.00004 0.00004 0.00001 1.06741 D14 -3.10538 0.00000 -0.00002 -0.00002 -0.00004 -3.10542 D15 1.06741 0.00000 -0.00003 0.00003 -0.00001 1.06741 D16 -1.06072 -0.00001 -0.00004 -0.00002 -0.00006 -1.06078 D17 1.13314 0.00000 -0.00001 -0.00002 -0.00002 1.13312 D18 -0.97725 0.00000 -0.00002 0.00003 0.00001 -0.97724 D19 -3.10538 0.00000 -0.00002 -0.00003 -0.00005 -3.10542 D20 1.11426 0.00000 -0.00016 0.00030 0.00014 1.11440 D21 -2.00936 0.00000 -0.00020 0.00032 0.00012 -2.00924 D22 -0.98747 0.00001 -0.00017 0.00037 0.00020 -0.98727 D23 2.17209 0.00000 -0.00021 0.00039 0.00018 2.17227 D24 -3.05410 0.00000 -0.00016 0.00031 0.00015 -3.05395 D25 0.10546 0.00000 -0.00020 0.00033 0.00013 0.10559 D26 -0.01796 0.00000 0.00005 -0.00004 0.00001 -0.01794 D27 3.12655 0.00000 0.00005 -0.00002 0.00003 3.12658 D28 -3.14088 0.00000 0.00001 -0.00002 -0.00001 -3.14090 D29 0.00362 0.00000 0.00000 0.00000 0.00001 0.00363 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000967 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-6.497900D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.5525 -DE/DX = 0.0 ! ! R8 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0869 -DE/DX = 0.0 ! ! R10 R(8,10) 1.5088 -DE/DX = 0.0 ! ! R11 R(8,16) 1.0836 -DE/DX = 0.0 ! ! R12 R(10,11) 1.077 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3161 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0746 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3305 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8064 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8629 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.701 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7539 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5372 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3088 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.3715 -DE/DX = 0.0 ! ! A9 A(4,6,15) 109.6178 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.9987 -DE/DX = 0.0 ! ! A11 A(7,6,15) 107.6831 -DE/DX = 0.0 ! ! A12 A(8,6,15) 108.7727 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.7723 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.3716 -DE/DX = 0.0 ! ! A15 A(6,8,16) 108.9987 -DE/DX = 0.0 ! ! A16 A(9,8,10) 109.6173 -DE/DX = 0.0 ! ! A17 A(9,8,16) 107.6835 -DE/DX = 0.0 ! ! A18 A(10,8,16) 110.3092 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.5377 -DE/DX = 0.0 ! ! A20 A(8,10,12) 124.7536 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.7009 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.8065 -DE/DX = 0.0 ! ! A23 A(10,12,14) 121.8628 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.3305 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9596 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0299 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2075 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1372 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0638 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -115.1063 -DE/DX = 0.0 ! ! D7 D(1,4,6,15) 124.4725 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.9666 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 63.8633 -DE/DX = 0.0 ! ! D10 D(5,4,6,15) -56.5579 -DE/DX = 0.0 ! ! D11 D(4,6,8,9) -55.9931 -DE/DX = 0.0 ! ! D12 D(4,6,8,10) -176.9097 -DE/DX = 0.0 ! ! D13 D(4,6,8,16) 61.1576 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -177.9252 -DE/DX = 0.0 ! ! D15 D(7,6,8,10) 61.1581 -DE/DX = 0.0 ! ! D16 D(7,6,8,16) -60.7745 -DE/DX = 0.0 ! ! D17 D(15,6,8,9) 64.9243 -DE/DX = 0.0 ! ! D18 D(15,6,8,10) -55.9924 -DE/DX = 0.0 ! ! D19 D(15,6,8,16) -177.925 -DE/DX = 0.0 ! ! D20 D(6,8,10,11) 63.8425 -DE/DX = 0.0 ! ! D21 D(6,8,10,12) -115.128 -DE/DX = 0.0 ! ! D22 D(9,8,10,11) -56.578 -DE/DX = 0.0 ! ! D23 D(9,8,10,12) 124.4515 -DE/DX = 0.0 ! ! D24 D(16,8,10,11) -174.9871 -DE/DX = 0.0 ! ! D25 D(16,8,10,12) 6.0424 -DE/DX = 0.0 ! ! D26 D(8,10,12,13) -1.0288 -DE/DX = 0.0 ! ! D27 D(8,10,12,14) 179.1382 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) -179.9594 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) 0.2076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.767687 2.764220 -1.438007 2 1 0 -3.351792 3.179171 -2.337778 3 1 0 -4.838916 2.748039 -1.372018 4 6 0 -3.004898 2.304234 -0.469133 5 1 0 -3.457944 1.894821 0.418064 6 6 0 -1.496620 2.277957 -0.500689 7 1 0 -1.130002 2.786818 -1.384363 8 6 0 -0.955882 0.822672 -0.494597 9 1 0 -1.355406 0.304723 0.373391 10 6 0 0.552088 0.796591 -0.450380 11 1 0 0.997780 1.211015 0.438215 12 6 0 1.322866 0.331131 -1.410275 13 1 0 0.914431 -0.088899 -2.311107 14 1 0 2.393511 0.347682 -1.335491 15 1 0 -1.104297 2.800507 0.367827 16 1 0 -1.315170 0.309135 -1.378576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073382 1.824858 0.000000 4 C 1.316112 2.092292 2.091838 0.000000 5 H 2.072872 3.042284 2.416498 1.077028 0.000000 6 C 2.504547 2.762018 3.485847 1.508837 2.199475 7 H 2.638327 2.449345 3.709138 2.141441 3.076316 8 C 3.544838 3.832856 4.422088 2.528664 2.871022 9 H 3.892221 4.427013 4.599031 2.725567 2.636489 10 C 4.848445 4.947649 5.806935 3.863352 4.247429 11 H 5.351853 5.522549 6.301302 4.247333 4.507934 12 C 5.642199 5.551938 6.618947 4.848549 5.352017 13 H 5.552010 5.374165 6.483140 4.947837 5.522787 14 H 6.618952 6.483087 7.620436 5.807021 6.301438 15 H 3.218073 3.537643 4.120339 2.135198 2.522388 16 H 3.470707 3.647602 4.285450 2.768156 3.214622 6 7 8 9 10 6 C 0.000000 7 H 1.083618 0.000000 8 C 1.552511 2.163301 0.000000 9 H 2.162778 3.049804 1.086873 0.000000 10 C 2.528672 2.768167 1.508844 2.135197 0.000000 11 H 2.870878 3.214405 2.199488 2.522509 1.077028 12 C 3.544993 3.470969 2.504550 3.217965 1.316112 13 H 3.833117 3.648055 2.762017 3.537460 2.092293 14 H 4.422214 4.285664 3.485850 4.120255 2.091836 15 H 1.086875 1.752432 2.162784 2.508391 2.725574 16 H 2.163300 2.484599 1.083617 1.752434 2.141452 11 12 13 14 15 11 H 0.000000 12 C 2.072870 0.000000 13 H 3.042284 1.074589 0.000000 14 H 2.416494 1.073382 1.824858 0.000000 15 H 2.636317 3.892375 4.427258 4.599164 0.000000 16 H 3.076338 2.638318 2.449319 3.709132 3.049807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.821059 0.617661 -0.002142 2 1 0 -2.629615 1.517870 0.552577 3 1 0 -3.779874 0.547411 -0.479518 4 6 0 -1.929673 -0.346777 -0.088405 5 1 0 -2.157076 -1.234578 -0.654166 6 6 0 -0.558182 -0.309077 0.539431 7 1 0 -0.451665 0.574560 1.157548 8 6 0 0.558135 -0.308702 -0.539515 9 1 0 0.425790 -1.176759 -1.180027 10 6 0 1.929636 -0.346776 0.088296 11 1 0 2.156947 -1.234790 0.653762 12 6 0 2.821138 0.617579 0.002325 13 1 0 2.629791 1.517996 -0.552092 14 1 0 3.779956 0.547054 0.479653 15 1 0 -0.425807 -1.177545 1.179381 16 1 0 0.451585 0.575335 -1.157052 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4112859 1.4221634 1.3775918 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97651 -0.86592 Alpha occ. eigenvalues -- -0.75995 -0.75536 -0.66086 -0.63385 -0.60300 Alpha occ. eigenvalues -- -0.59554 -0.54875 -0.51608 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19670 0.27887 0.29809 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33671 0.35885 0.36287 0.36851 Alpha virt. eigenvalues -- 0.38329 0.39350 0.43972 0.51375 0.52702 Alpha virt. eigenvalues -- 0.60496 0.60505 0.86229 0.89315 0.93988 Alpha virt. eigenvalues -- 0.94997 0.97509 0.99922 1.01455 1.02000 Alpha virt. eigenvalues -- 1.08624 1.10569 1.12084 1.12151 1.12705 Alpha virt. eigenvalues -- 1.16559 1.19381 1.28794 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41125 1.41349 Alpha virt. eigenvalues -- 1.45483 1.47140 1.62023 1.64192 1.73401 Alpha virt. eigenvalues -- 1.73434 1.79838 1.99835 2.14844 2.23390 Alpha virt. eigenvalues -- 2.53129 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194374 0.399772 0.396080 0.545281 -0.040745 -0.079782 2 H 0.399772 0.468203 -0.021613 -0.054736 0.002313 -0.001870 3 H 0.396080 -0.021613 0.466459 -0.051323 -0.002132 0.002631 4 C 0.545281 -0.054736 -0.051323 5.269508 0.397886 0.272573 5 H -0.040745 0.002313 -0.002132 0.397886 0.460064 -0.040293 6 C -0.079782 -0.001870 0.002631 0.272573 -0.040293 5.464813 7 H 0.001735 0.002200 0.000057 -0.047386 0.002134 0.389216 8 C 0.000818 0.000055 -0.000068 -0.081847 -0.000068 0.233720 9 H 0.000193 0.000004 0.000000 0.000340 0.001575 -0.050076 10 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081842 11 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 12 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000819 13 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 15 H 0.000968 0.000058 -0.000062 -0.048101 -0.000489 0.385495 16 H 0.000844 0.000055 -0.000009 0.000414 0.000191 -0.042656 7 8 9 10 11 12 1 C 0.001735 0.000818 0.000193 -0.000035 0.000000 0.000000 2 H 0.002200 0.000055 0.000004 -0.000002 0.000000 0.000000 3 H 0.000057 -0.000068 0.000000 0.000001 0.000000 0.000000 4 C -0.047386 -0.081847 0.000340 0.004569 -0.000063 -0.000035 5 H 0.002134 -0.000068 0.001575 -0.000063 0.000002 0.000000 6 C 0.389216 0.233720 -0.050076 -0.081842 -0.000070 0.000819 7 H 0.488040 -0.042656 0.003073 0.000414 0.000191 0.000843 8 C -0.042656 5.464808 0.385493 0.272569 -0.040292 -0.079778 9 H 0.003073 0.385493 0.512165 -0.048104 -0.000488 0.000966 10 C 0.000414 0.272569 -0.048104 5.269507 0.397885 0.545285 11 H 0.000191 -0.040292 -0.000488 0.397885 0.460063 -0.040745 12 C 0.000843 -0.079778 0.000966 0.545285 -0.040745 5.194370 13 H 0.000054 -0.001870 0.000058 -0.054735 0.002313 0.399772 14 H -0.000009 0.002631 -0.000062 -0.051324 -0.002132 0.396080 15 H -0.022518 -0.050075 -0.000964 0.000340 0.001576 0.000192 16 H -0.001120 0.389216 -0.022517 -0.047385 0.002134 0.001736 13 14 15 16 1 C 0.000000 0.000000 0.000968 0.000844 2 H 0.000000 0.000000 0.000058 0.000055 3 H 0.000000 0.000000 -0.000062 -0.000009 4 C -0.000002 0.000001 -0.048101 0.000414 5 H 0.000000 0.000000 -0.000489 0.000191 6 C 0.000055 -0.000068 0.385495 -0.042656 7 H 0.000054 -0.000009 -0.022518 -0.001120 8 C -0.001870 0.002631 -0.050075 0.389216 9 H 0.000058 -0.000062 -0.000964 -0.022517 10 C -0.054735 -0.051324 0.000340 -0.047385 11 H 0.002313 -0.002132 0.001576 0.002134 12 C 0.399772 0.396080 0.000192 0.001736 13 H 0.468203 -0.021613 0.000004 0.002200 14 H -0.021613 0.466460 0.000000 0.000057 15 H 0.000004 0.000000 0.512165 0.003073 16 H 0.002200 0.000057 0.003073 0.488037 Mulliken charges: 1 1 C -0.419501 2 H 0.205562 3 H 0.209980 4 C -0.207080 5 H 0.219626 6 C -0.452665 7 H 0.225731 8 C -0.452655 9 H 0.218346 10 C -0.207079 11 H 0.219625 12 C -0.419504 13 H 0.205562 14 H 0.209979 15 H 0.218340 16 H 0.225731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003959 4 C 0.012546 6 C -0.008594 8 C -0.008578 10 C 0.012547 12 C -0.003963 Electronic spatial extent (au): = 894.9055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2022 Z= -0.0001 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1294 ZZ= -40.7053 XY= -0.0004 XZ= 1.8703 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1846 YY= 1.8803 ZZ= -1.6957 XY= -0.0004 XZ= 1.8703 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= -0.0815 ZZZ= -0.0003 XYY= 0.0012 XXY= 4.8053 XXZ= 0.0000 XZZ= -0.0018 YZZ= -0.7239 YYZ= 0.0002 XYZ= -5.0188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2309 YYYY= -120.6735 ZZZZ= -94.9172 XXXY= -0.0081 XXXZ= 41.5881 YYYX= 0.0013 YYYZ= -0.0008 ZZZX= 1.2349 ZZZY= 0.0033 XXYY= -185.2307 XXZZ= -198.6950 YYZZ= -33.6527 XXYZ= 0.0016 YYXZ= -1.9375 ZZXY= -0.0010 N-N= 2.132967606148D+02 E-N=-9.647741765253D+02 KE= 2.312828197143D+02 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RHF|3-21G|C6H10|JB713|17-Dec-2015| 0||# opt=(calcfc,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-3.7676865155,2.7642195905,-1. 4380069105|H,-3.3517918682,3.1791705144,-2.3377780941|H,-4.8389161621, 2.7480388914,-1.3720177196|C,-3.0048981351,2.3042341728,-0.4691327816| H,-3.4579435957,1.894820583,0.4180644685|C,-1.4966204991,2.2779566691, -0.5006894308|H,-1.1300017492,2.7868177442,-1.3843632237|C,-0.95588218 18,0.8226717312,-0.4945971623|H,-1.3554060505,0.304722529,0.3733907411 |C,0.552088002,0.796591413,-0.4503802684|H,0.9977801958,1.2110149903,0 .4382148125|C,1.3228655899,0.3311312262,-1.4102751745|H,0.9144306304,- 0.0888991247,-2.3111066805|H,2.3935111775,0.3476821682,-1.3354910427|H ,-1.1042974575,2.8005068953,0.3678270135|H,-1.3151704409,0.3091349261, -1.3785760668||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD =3.084e-009|RMSF=5.730e-006|Dipole=-0.0003373,0.0002164,0.0795397|Quad rupole=0.7365609,-2.1344696,1.3979087,0.4339324,-0.00386,0.0117089|PG= C01 [X(C6H10)]||@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 12:02:19 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "D:\Transition states\reactantitest321.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7676865155,2.7642195905,-1.4380069105 H,0,-3.3517918682,3.1791705144,-2.3377780941 H,0,-4.8389161621,2.7480388914,-1.3720177196 C,0,-3.0048981351,2.3042341728,-0.4691327816 H,0,-3.4579435957,1.894820583,0.4180644685 C,0,-1.4966204991,2.2779566691,-0.5006894308 H,0,-1.1300017492,2.7868177442,-1.3843632237 C,0,-0.9558821818,0.8226717312,-0.4945971623 H,0,-1.3554060505,0.304722529,0.3733907411 C,0,0.552088002,0.796591413,-0.4503802684 H,0,0.9977801958,1.2110149903,0.4382148125 C,0,1.3228655899,0.3311312262,-1.4102751745 H,0,0.9144306304,-0.0888991247,-2.3111066805 H,0,2.3935111775,0.3476821682,-1.3354910427 H,0,-1.1042974575,2.8005068953,0.3678270135 H,0,-1.3151704409,0.3091349261,-1.3785760668 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0734 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3161 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.077 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5088 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0836 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.5525 calculate D2E/DX2 analytically ! ! R8 R(6,15) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.5088 calculate D2E/DX2 analytically ! ! R11 R(8,16) 1.0836 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.077 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3161 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.3305 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8064 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8629 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.701 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.7539 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.5372 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 110.3088 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 111.3715 calculate D2E/DX2 analytically ! ! A9 A(4,6,15) 109.6178 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 108.9987 calculate D2E/DX2 analytically ! ! A11 A(7,6,15) 107.6831 calculate D2E/DX2 analytically ! ! A12 A(8,6,15) 108.7727 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.7723 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 111.3716 calculate D2E/DX2 analytically ! ! A15 A(6,8,16) 108.9987 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 109.6173 calculate D2E/DX2 analytically ! ! A17 A(9,8,16) 107.6835 calculate D2E/DX2 analytically ! ! A18 A(10,8,16) 110.3092 calculate D2E/DX2 analytically ! ! A19 A(8,10,11) 115.5377 calculate D2E/DX2 analytically ! ! A20 A(8,10,12) 124.7536 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 119.7009 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 121.8065 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 121.8628 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 116.3305 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9596 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.0299 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.2075 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.1372 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 6.0638 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -115.1063 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,15) 124.4725 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -174.9666 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 63.8633 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,15) -56.5579 calculate D2E/DX2 analytically ! ! D11 D(4,6,8,9) -55.9931 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,10) -176.9097 calculate D2E/DX2 analytically ! ! D13 D(4,6,8,16) 61.1576 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) -177.9252 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,10) 61.1581 calculate D2E/DX2 analytically ! ! D16 D(7,6,8,16) -60.7745 calculate D2E/DX2 analytically ! ! D17 D(15,6,8,9) 64.9243 calculate D2E/DX2 analytically ! ! D18 D(15,6,8,10) -55.9924 calculate D2E/DX2 analytically ! ! D19 D(15,6,8,16) -177.925 calculate D2E/DX2 analytically ! ! D20 D(6,8,10,11) 63.8425 calculate D2E/DX2 analytically ! ! D21 D(6,8,10,12) -115.128 calculate D2E/DX2 analytically ! ! D22 D(9,8,10,11) -56.578 calculate D2E/DX2 analytically ! ! D23 D(9,8,10,12) 124.4515 calculate D2E/DX2 analytically ! ! D24 D(16,8,10,11) -174.9871 calculate D2E/DX2 analytically ! ! D25 D(16,8,10,12) 6.0424 calculate D2E/DX2 analytically ! ! D26 D(8,10,12,13) -1.0288 calculate D2E/DX2 analytically ! ! D27 D(8,10,12,14) 179.1382 calculate D2E/DX2 analytically ! ! D28 D(11,10,12,13) -179.9594 calculate D2E/DX2 analytically ! ! D29 D(11,10,12,14) 0.2076 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 -3.767687 2.764220 -1.438007 2 1 0 -3.351792 3.179171 -2.337778 3 1 0 -4.838916 2.748039 -1.372018 4 6 0 -3.004898 2.304234 -0.469133 5 1 0 -3.457944 1.894821 0.418064 6 6 0 -1.496620 2.277957 -0.500689 7 1 0 -1.130002 2.786818 -1.384363 8 6 0 -0.955882 0.822672 -0.494597 9 1 0 -1.355406 0.304723 0.373391 10 6 0 0.552088 0.796591 -0.450380 11 1 0 0.997780 1.211015 0.438215 12 6 0 1.322866 0.331131 -1.410275 13 1 0 0.914431 -0.088899 -2.311107 14 1 0 2.393511 0.347682 -1.335491 15 1 0 -1.104297 2.800507 0.367827 16 1 0 -1.315170 0.309135 -1.378576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073382 1.824858 0.000000 4 C 1.316112 2.092292 2.091838 0.000000 5 H 2.072872 3.042284 2.416498 1.077028 0.000000 6 C 2.504547 2.762018 3.485847 1.508837 2.199475 7 H 2.638327 2.449345 3.709138 2.141441 3.076316 8 C 3.544838 3.832856 4.422088 2.528664 2.871022 9 H 3.892221 4.427013 4.599031 2.725567 2.636489 10 C 4.848445 4.947649 5.806935 3.863352 4.247429 11 H 5.351853 5.522549 6.301302 4.247333 4.507934 12 C 5.642199 5.551938 6.618947 4.848549 5.352017 13 H 5.552010 5.374165 6.483140 4.947837 5.522787 14 H 6.618952 6.483087 7.620436 5.807021 6.301438 15 H 3.218073 3.537643 4.120339 2.135198 2.522388 16 H 3.470707 3.647602 4.285450 2.768156 3.214622 6 7 8 9 10 6 C 0.000000 7 H 1.083618 0.000000 8 C 1.552511 2.163301 0.000000 9 H 2.162778 3.049804 1.086873 0.000000 10 C 2.528672 2.768167 1.508844 2.135197 0.000000 11 H 2.870878 3.214405 2.199488 2.522509 1.077028 12 C 3.544993 3.470969 2.504550 3.217965 1.316112 13 H 3.833117 3.648055 2.762017 3.537460 2.092293 14 H 4.422214 4.285664 3.485850 4.120255 2.091836 15 H 1.086875 1.752432 2.162784 2.508391 2.725574 16 H 2.163300 2.484599 1.083617 1.752434 2.141452 11 12 13 14 15 11 H 0.000000 12 C 2.072870 0.000000 13 H 3.042284 1.074589 0.000000 14 H 2.416494 1.073382 1.824858 0.000000 15 H 2.636317 3.892375 4.427258 4.599164 0.000000 16 H 3.076338 2.638318 2.449319 3.709132 3.049807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.821059 0.617661 -0.002142 2 1 0 -2.629615 1.517870 0.552577 3 1 0 -3.779874 0.547411 -0.479518 4 6 0 -1.929673 -0.346777 -0.088405 5 1 0 -2.157076 -1.234578 -0.654166 6 6 0 -0.558182 -0.309077 0.539431 7 1 0 -0.451665 0.574560 1.157548 8 6 0 0.558135 -0.308702 -0.539515 9 1 0 0.425790 -1.176759 -1.180027 10 6 0 1.929636 -0.346776 0.088296 11 1 0 2.156947 -1.234790 0.653762 12 6 0 2.821138 0.617579 0.002325 13 1 0 2.629791 1.517996 -0.552092 14 1 0 3.779956 0.547054 0.479653 15 1 0 -0.425807 -1.177545 1.179381 16 1 0 0.451585 0.575335 -1.157052 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4112859 1.4221634 1.3775918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2967606148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\reactantitest321.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=4722433. 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(RHF) = -231.692602367 A.U. after 1 cycles NFock= 1 Conv=0.71D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4697722. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.81D+01 2.42D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 1.09D+00 1.86D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.84D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.03D-03 1.76D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.87D-04 4.98D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.65D-05 8.09D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-07 1.21D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-08 3.37D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-10 6.76D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-11 1.19D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-13 1.52D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.85D+00 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=1111111111111111 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=4698090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-02 3.63D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 7.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.00D-10 3.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-12 1.86D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. Isotropic polarizability for W= 0.000000 57.44 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09900 -1.05385 -0.97651 -0.86592 Alpha occ. eigenvalues -- -0.75995 -0.75536 -0.66086 -0.63385 -0.60300 Alpha occ. eigenvalues -- -0.59554 -0.54875 -0.51608 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19670 0.27887 0.29809 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33671 0.35885 0.36287 0.36851 Alpha virt. eigenvalues -- 0.38329 0.39350 0.43972 0.51375 0.52702 Alpha virt. eigenvalues -- 0.60496 0.60505 0.86229 0.89315 0.93988 Alpha virt. eigenvalues -- 0.94997 0.97509 0.99922 1.01455 1.02000 Alpha virt. eigenvalues -- 1.08624 1.10569 1.12084 1.12151 1.12705 Alpha virt. eigenvalues -- 1.16559 1.19381 1.28794 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41125 1.41349 Alpha virt. eigenvalues -- 1.45483 1.47140 1.62023 1.64192 1.73401 Alpha virt. eigenvalues -- 1.73434 1.79838 1.99835 2.14844 2.23390 Alpha virt. eigenvalues -- 2.53129 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194374 0.399772 0.396080 0.545281 -0.040745 -0.079782 2 H 0.399772 0.468203 -0.021613 -0.054736 0.002313 -0.001870 3 H 0.396080 -0.021613 0.466459 -0.051323 -0.002132 0.002631 4 C 0.545281 -0.054736 -0.051323 5.269508 0.397886 0.272573 5 H -0.040745 0.002313 -0.002132 0.397886 0.460064 -0.040293 6 C -0.079782 -0.001870 0.002631 0.272573 -0.040293 5.464813 7 H 0.001735 0.002200 0.000057 -0.047386 0.002134 0.389216 8 C 0.000818 0.000055 -0.000068 -0.081847 -0.000068 0.233720 9 H 0.000193 0.000004 0.000000 0.000340 0.001575 -0.050076 10 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081842 11 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 12 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000819 13 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 15 H 0.000968 0.000058 -0.000062 -0.048101 -0.000489 0.385495 16 H 0.000844 0.000055 -0.000009 0.000414 0.000191 -0.042656 7 8 9 10 11 12 1 C 0.001735 0.000818 0.000193 -0.000035 0.000000 0.000000 2 H 0.002200 0.000055 0.000004 -0.000002 0.000000 0.000000 3 H 0.000057 -0.000068 0.000000 0.000001 0.000000 0.000000 4 C -0.047386 -0.081847 0.000340 0.004569 -0.000063 -0.000035 5 H 0.002134 -0.000068 0.001575 -0.000063 0.000002 0.000000 6 C 0.389216 0.233720 -0.050076 -0.081842 -0.000070 0.000819 7 H 0.488040 -0.042656 0.003073 0.000414 0.000191 0.000843 8 C -0.042656 5.464808 0.385493 0.272569 -0.040292 -0.079778 9 H 0.003073 0.385493 0.512165 -0.048104 -0.000488 0.000966 10 C 0.000414 0.272569 -0.048104 5.269507 0.397885 0.545285 11 H 0.000191 -0.040292 -0.000488 0.397885 0.460063 -0.040745 12 C 0.000843 -0.079778 0.000966 0.545285 -0.040745 5.194370 13 H 0.000054 -0.001870 0.000058 -0.054735 0.002313 0.399772 14 H -0.000009 0.002631 -0.000062 -0.051324 -0.002132 0.396080 15 H -0.022518 -0.050075 -0.000964 0.000340 0.001576 0.000192 16 H -0.001120 0.389216 -0.022517 -0.047385 0.002134 0.001736 13 14 15 16 1 C 0.000000 0.000000 0.000968 0.000844 2 H 0.000000 0.000000 0.000058 0.000055 3 H 0.000000 0.000000 -0.000062 -0.000009 4 C -0.000002 0.000001 -0.048101 0.000414 5 H 0.000000 0.000000 -0.000489 0.000191 6 C 0.000055 -0.000068 0.385495 -0.042656 7 H 0.000054 -0.000009 -0.022518 -0.001120 8 C -0.001870 0.002631 -0.050075 0.389216 9 H 0.000058 -0.000062 -0.000964 -0.022517 10 C -0.054735 -0.051324 0.000340 -0.047385 11 H 0.002313 -0.002132 0.001576 0.002134 12 C 0.399772 0.396080 0.000192 0.001736 13 H 0.468203 -0.021613 0.000004 0.002200 14 H -0.021613 0.466460 0.000000 0.000057 15 H 0.000004 0.000000 0.512165 0.003073 16 H 0.002200 0.000057 0.003073 0.488037 Mulliken charges: 1 1 C -0.419501 2 H 0.205562 3 H 0.209980 4 C -0.207080 5 H 0.219626 6 C -0.452665 7 H 0.225731 8 C -0.452655 9 H 0.218346 10 C -0.207079 11 H 0.219625 12 C -0.419504 13 H 0.205562 14 H 0.209979 15 H 0.218340 16 H 0.225731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003959 4 C 0.012546 6 C -0.008594 8 C -0.008578 10 C 0.012547 12 C -0.003963 APT charges: 1 1 C -0.144706 2 H 0.036701 3 H 0.031550 4 C 0.028393 5 H 0.010071 6 C 0.079473 7 H -0.017694 8 C 0.079471 9 H -0.023788 10 C 0.028392 11 H 0.010073 12 C -0.144709 13 H 0.036701 14 H 0.031548 15 H -0.023784 16 H -0.017693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076455 4 C 0.038465 6 C 0.037995 8 C 0.037991 10 C 0.038465 12 C -0.076460 Electronic spatial extent (au): = 894.9055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2022 Z= -0.0001 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1294 ZZ= -40.7053 XY= -0.0004 XZ= 1.8703 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1846 YY= 1.8803 ZZ= -1.6957 XY= -0.0004 XZ= 1.8703 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= -0.0815 ZZZ= -0.0003 XYY= 0.0012 XXY= 4.8053 XXZ= 0.0000 XZZ= -0.0018 YZZ= -0.7239 YYZ= 0.0002 XYZ= -5.0188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2309 YYYY= -120.6735 ZZZZ= -94.9172 XXXY= -0.0081 XXXZ= 41.5881 YYYX= 0.0013 YYYZ= -0.0008 ZZZX= 1.2349 ZZZY= 0.0033 XXYY= -185.2307 XXZZ= -198.6950 YYZZ= -33.6527 XXYZ= 0.0016 YYXZ= -1.9375 ZZXY= -0.0010 N-N= 2.132967606148D+02 E-N=-9.647741761432D+02 KE= 2.312828195762D+02 Exact polarizability: 77.803 -0.001 58.033 5.613 0.003 36.497 Approx polarizability: 54.883 -0.001 54.233 4.580 0.003 32.490 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 --- -2.0188 -0.0010 -0.0010 -0.0009 0.9830 3.1944 Low frequencies --- 76.4495 98.3388 109.1800 Diagonal vibrational polarizability: 1.7108630 1.5871324 3.7435276 Diagonal vibrational hyperpolarizability: -0.0011384 -35.5553213 -0.0024697 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 -- 76.4494 98.3388 109.1800 Red. masses -- 2.8414 2.0404 2.4965 Frc consts -- 0.0098 0.0116 0.0175 IR Inten -- 0.0143 0.0035 0.1354 Raman Activ -- 10.8569 6.8806 2.7185 Depolar (P) -- 0.7333 0.7498 0.7500 Depolar (U) -- 0.8461 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.15 -0.06 0.00 0.05 0.10 -0.08 -0.04 0.12 2 1 0.34 0.19 -0.18 -0.02 -0.11 0.35 -0.14 -0.06 0.18 3 1 0.16 0.27 -0.04 0.02 0.18 0.04 -0.11 -0.12 0.20 4 6 0.00 -0.02 0.06 0.00 0.07 -0.13 0.03 0.08 -0.03 5 1 -0.16 -0.05 0.18 0.02 0.22 -0.38 0.08 0.09 -0.08 6 6 0.02 -0.14 0.02 -0.04 -0.11 -0.04 0.06 0.16 -0.10 7 1 0.10 -0.17 0.05 -0.01 -0.17 0.04 0.12 0.29 -0.30 8 6 -0.02 -0.14 -0.02 0.04 -0.11 0.04 0.06 -0.16 -0.10 9 1 0.00 -0.17 0.02 0.15 -0.17 0.10 0.02 -0.30 0.10 10 6 0.00 -0.02 -0.06 0.00 0.07 0.13 0.03 -0.08 -0.03 11 1 0.16 -0.05 -0.18 -0.02 0.22 0.38 0.08 -0.09 -0.08 12 6 -0.17 0.15 0.06 0.00 0.05 -0.10 -0.08 0.04 0.12 13 1 -0.34 0.19 0.18 0.02 -0.11 -0.35 -0.14 0.06 0.18 14 1 -0.16 0.27 0.04 -0.02 0.18 -0.04 -0.11 0.12 0.20 15 1 0.00 -0.17 -0.02 -0.15 -0.17 -0.10 0.02 0.30 0.10 16 1 -0.10 -0.17 -0.05 0.01 -0.17 -0.04 0.12 -0.29 -0.30 4 5 6 A A A Frequencies -- 245.3851 376.8517 467.8216 Red. masses -- 1.8924 2.7015 1.9815 Frc consts -- 0.0671 0.2260 0.2555 IR Inten -- 0.3165 0.0643 0.0030 Raman Activ -- 3.0030 9.6041 5.3004 Depolar (P) -- 0.7500 0.4959 0.3642 Depolar (U) -- 0.8571 0.6630 0.5340 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.05 0.15 -0.06 0.01 0.09 -0.01 0.05 2 1 0.26 0.13 -0.18 0.03 -0.17 0.23 0.38 -0.04 0.01 3 1 -0.07 0.02 0.28 0.24 0.01 -0.18 -0.03 0.16 0.28 4 6 -0.07 -0.08 0.07 0.19 -0.01 -0.02 -0.03 -0.10 -0.09 5 1 -0.26 -0.19 0.32 0.36 0.09 -0.23 -0.12 -0.14 0.01 6 6 0.02 -0.02 -0.14 0.09 0.06 0.06 -0.05 0.08 -0.08 7 1 0.04 -0.01 -0.15 0.09 0.09 0.01 -0.21 0.19 -0.20 8 6 0.02 0.02 -0.14 -0.09 0.06 -0.06 0.05 0.08 0.08 9 1 0.11 0.00 -0.12 -0.17 0.08 -0.06 0.01 0.21 -0.09 10 6 -0.07 0.08 0.07 -0.19 -0.01 0.02 0.03 -0.10 0.09 11 1 -0.26 0.19 0.32 -0.36 0.09 0.23 0.12 -0.14 -0.01 12 6 0.04 -0.03 0.05 -0.15 -0.06 -0.01 -0.09 -0.01 -0.05 13 1 0.26 -0.13 -0.18 -0.03 -0.17 -0.23 -0.38 -0.04 -0.01 14 1 -0.07 -0.02 0.28 -0.24 0.01 0.18 0.03 0.16 -0.28 15 1 0.11 0.00 -0.12 0.17 0.08 0.06 -0.01 0.21 0.09 16 1 0.04 0.01 -0.15 -0.09 0.09 -0.01 0.21 0.19 0.20 7 8 9 A A A Frequencies -- 478.4669 688.5049 741.1681 Red. masses -- 1.8388 1.5079 1.4859 Frc consts -- 0.2480 0.4212 0.4809 IR Inten -- 1.4720 7.3716 28.3381 Raman Activ -- 0.2328 15.0069 7.1824 Depolar (P) -- 0.7500 0.5230 0.7500 Depolar (U) -- 0.8571 0.6868 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.03 0.02 -0.03 0.01 0.01 -0.02 0.01 2 1 0.28 -0.14 0.20 0.07 0.13 -0.26 0.18 0.10 -0.24 3 1 0.09 0.27 0.02 -0.13 -0.30 0.37 -0.19 -0.19 0.44 4 6 -0.03 -0.10 -0.07 0.10 0.07 -0.06 0.05 0.04 -0.11 5 1 0.00 -0.04 -0.18 0.00 -0.07 0.20 -0.03 -0.11 0.15 6 6 -0.09 0.04 0.03 0.03 0.00 -0.05 -0.03 0.01 0.06 7 1 -0.22 0.19 -0.17 0.07 -0.13 0.12 -0.08 -0.04 0.14 8 6 -0.09 -0.04 0.03 -0.03 0.00 0.05 -0.03 -0.01 0.06 9 1 -0.03 -0.20 0.23 0.09 -0.13 0.20 -0.21 0.06 0.00 10 6 -0.03 0.10 -0.07 -0.10 0.07 0.06 0.05 -0.04 -0.11 11 1 0.00 0.04 -0.18 0.00 -0.07 -0.20 -0.03 0.11 0.15 12 6 0.10 0.00 0.03 -0.02 -0.03 -0.01 0.01 0.02 0.01 13 1 0.28 0.14 0.20 -0.07 0.13 0.26 0.18 -0.10 -0.24 14 1 0.09 -0.27 0.02 0.13 -0.30 -0.37 -0.19 0.19 0.44 15 1 -0.03 0.20 0.23 -0.09 -0.13 -0.20 -0.21 -0.06 0.00 16 1 -0.22 -0.19 -0.17 -0.07 -0.13 -0.12 -0.08 0.04 0.14 10 11 12 A A A Frequencies -- 859.5775 971.6698 1032.4087 Red. masses -- 1.2352 3.2591 2.0687 Frc consts -- 0.5377 1.8130 1.2991 IR Inten -- 0.7613 0.3433 0.4124 Raman Activ -- 0.3414 0.5510 7.5734 Depolar (P) -- 0.0208 0.7500 0.2217 Depolar (U) -- 0.0407 0.8571 0.3629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.12 0.04 -0.03 0.07 -0.01 0.05 2 1 0.11 -0.07 0.05 0.18 -0.05 0.02 -0.27 0.10 -0.01 3 1 0.01 0.15 -0.04 -0.24 0.35 0.16 0.27 -0.26 -0.31 4 6 -0.03 -0.04 0.01 -0.12 -0.05 -0.10 0.04 0.01 0.09 5 1 0.06 -0.04 -0.01 -0.13 -0.06 -0.09 -0.09 0.07 0.04 6 6 -0.02 0.08 0.01 0.22 -0.03 0.11 -0.13 0.01 -0.12 7 1 -0.12 -0.20 0.42 0.12 0.04 0.03 -0.27 -0.02 -0.05 8 6 0.02 0.08 -0.01 0.22 0.03 0.11 0.13 0.01 0.12 9 1 -0.09 -0.21 0.40 0.26 -0.04 0.20 0.17 0.00 0.12 10 6 0.03 -0.04 -0.01 -0.12 0.05 -0.10 -0.04 0.01 -0.09 11 1 -0.06 -0.04 0.01 -0.13 0.06 -0.09 0.09 0.07 -0.04 12 6 0.00 -0.01 0.01 -0.12 -0.04 -0.03 -0.07 -0.01 -0.05 13 1 -0.11 -0.07 -0.05 0.18 0.05 0.02 0.27 0.10 0.01 14 1 -0.01 0.15 0.04 -0.24 -0.35 0.16 -0.27 -0.26 0.31 15 1 0.09 -0.21 -0.40 0.26 0.04 0.20 -0.17 0.00 -0.12 16 1 0.12 -0.20 -0.42 0.12 -0.04 0.03 0.27 -0.02 0.05 13 14 15 A A A Frequencies -- 1063.1787 1069.3258 1112.4324 Red. masses -- 3.5434 1.2852 1.2390 Frc consts -- 2.3598 0.8659 0.9034 IR Inten -- 4.9853 7.3836 122.3428 Raman Activ -- 26.6736 0.1173 0.5329 Depolar (P) -- 0.4480 0.7499 0.7500 Depolar (U) -- 0.6187 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.03 -0.04 -0.02 -0.04 -0.04 0.09 2 1 0.09 -0.02 -0.01 0.27 -0.15 0.07 0.20 0.26 -0.48 3 1 -0.08 -0.11 0.24 -0.04 0.31 -0.04 0.13 0.12 -0.27 4 6 0.05 0.03 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 5 1 0.15 -0.04 0.08 0.25 -0.11 0.09 0.06 0.10 -0.19 6 6 -0.23 -0.01 0.24 -0.01 0.10 -0.01 0.00 0.00 0.00 7 1 -0.19 0.04 0.17 0.22 -0.10 0.22 -0.02 0.00 0.00 8 6 0.23 -0.01 -0.24 -0.01 -0.10 -0.01 0.00 0.00 0.00 9 1 0.36 -0.01 -0.27 -0.15 0.11 -0.26 0.00 -0.01 0.02 10 6 -0.05 0.03 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 11 1 -0.15 -0.04 -0.08 0.25 0.11 0.09 0.06 -0.10 -0.19 12 6 -0.03 -0.01 0.01 -0.03 0.04 -0.02 -0.04 0.04 0.09 13 1 -0.09 -0.03 0.01 0.27 0.15 0.07 0.20 -0.26 -0.48 14 1 0.08 -0.10 -0.24 -0.04 -0.31 -0.04 0.13 -0.12 -0.27 15 1 -0.36 -0.01 0.27 -0.15 -0.11 -0.26 0.00 0.01 0.02 16 1 0.19 0.04 -0.17 0.22 0.10 0.22 -0.02 0.00 0.00 16 17 18 A A A Frequencies -- 1112.7476 1160.4719 1167.1833 Red. masses -- 1.2408 1.1655 1.2166 Frc consts -- 0.9052 0.9248 0.9765 IR Inten -- 25.8633 1.1221 4.4747 Raman Activ -- 2.4523 6.0063 2.1099 Depolar (P) -- 0.7076 0.7462 0.7500 Depolar (U) -- 0.8288 0.8547 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.08 0.03 0.03 -0.02 -0.01 -0.02 0.05 2 1 -0.24 -0.24 0.48 -0.07 0.12 -0.13 -0.08 -0.04 0.10 3 1 -0.11 -0.15 0.24 -0.09 -0.27 0.26 0.16 0.13 -0.33 4 6 0.00 -0.01 0.01 -0.04 -0.04 0.04 0.03 0.03 -0.07 5 1 -0.10 -0.09 0.18 0.04 0.24 -0.44 -0.25 -0.23 0.45 6 6 0.00 0.00 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 7 1 0.00 0.00 -0.01 -0.14 0.00 0.04 -0.03 0.01 -0.02 8 6 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.01 0.01 9 1 -0.02 -0.01 0.04 -0.17 0.01 0.00 -0.05 0.00 0.02 10 6 0.00 -0.01 -0.01 0.04 -0.04 -0.04 0.03 -0.03 -0.07 11 1 0.10 -0.09 -0.19 -0.04 0.24 0.44 -0.25 0.23 0.45 12 6 -0.04 0.04 0.08 -0.03 0.03 0.02 -0.01 0.02 0.05 13 1 0.24 -0.24 -0.48 0.07 0.12 0.13 -0.08 0.04 0.10 14 1 0.11 -0.15 -0.24 0.09 -0.27 -0.27 0.16 -0.13 -0.33 15 1 0.02 -0.01 -0.04 0.17 0.01 0.00 -0.05 0.00 0.02 16 1 0.00 0.00 0.01 0.14 0.00 -0.04 -0.03 -0.01 -0.02 19 20 21 A A A Frequencies -- 1205.1559 1293.8484 1379.9608 Red. masses -- 1.4974 1.8856 1.3472 Frc consts -- 1.2814 1.8598 1.5115 IR Inten -- 0.3539 3.6135 0.4556 Raman Activ -- 8.8964 4.1806 3.9895 Depolar (P) -- 0.3597 0.7500 0.5747 Depolar (U) -- 0.5291 0.8571 0.7299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.05 -0.07 -0.02 -0.04 0.05 0.01 0.02 2 1 0.24 -0.12 0.04 0.25 -0.11 0.02 -0.10 0.05 -0.01 3 1 -0.13 0.16 0.16 -0.15 0.28 0.10 0.11 -0.19 -0.06 4 6 0.01 0.01 0.10 0.08 0.08 0.04 -0.07 -0.05 -0.03 5 1 0.41 0.06 -0.13 0.29 -0.04 0.15 -0.09 -0.01 -0.09 6 6 -0.03 0.00 -0.08 -0.05 -0.13 -0.02 0.02 0.06 0.03 7 1 0.21 -0.02 -0.10 -0.07 0.08 -0.31 0.49 -0.01 0.05 8 6 0.03 0.00 0.08 -0.05 0.13 -0.02 -0.02 0.06 -0.03 9 1 0.31 0.00 0.02 0.12 -0.08 0.20 0.40 -0.03 0.01 10 6 -0.01 0.01 -0.10 0.08 -0.08 0.04 0.07 -0.05 0.03 11 1 -0.41 0.06 0.13 0.29 0.04 0.15 0.09 -0.01 0.09 12 6 0.02 -0.02 0.05 -0.07 0.02 -0.04 -0.05 0.01 -0.02 13 1 -0.24 -0.12 -0.04 0.25 0.11 0.02 0.10 0.05 0.01 14 1 0.13 0.16 -0.16 -0.15 -0.28 0.10 -0.11 -0.19 0.06 15 1 -0.31 0.00 -0.02 0.12 0.07 0.20 -0.40 -0.03 -0.01 16 1 -0.21 -0.02 0.10 -0.07 -0.08 -0.31 -0.49 -0.01 -0.05 22 23 24 A A A Frequencies -- 1429.3749 1443.5425 1465.6819 Red. masses -- 1.2779 1.1024 1.2704 Frc consts -- 1.5383 1.3535 1.6080 IR Inten -- 0.1603 0.0113 0.2586 Raman Activ -- 4.3442 48.8483 23.1489 Depolar (P) -- 0.7500 0.7500 0.1796 Depolar (U) -- 0.8571 0.8571 0.3045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.02 -0.03 -0.01 0.01 -0.08 -0.04 2 1 0.06 -0.06 0.03 0.11 -0.07 0.01 0.27 -0.18 0.03 3 1 -0.02 0.08 -0.01 0.04 -0.08 -0.02 0.00 -0.01 -0.01 4 6 0.01 0.01 0.05 -0.02 0.01 0.01 0.01 0.05 0.04 5 1 -0.13 0.10 -0.05 -0.19 0.10 -0.06 -0.53 0.29 -0.10 6 6 0.08 0.00 -0.04 -0.01 -0.04 0.01 0.00 0.01 0.01 7 1 -0.41 -0.02 0.07 0.51 0.02 -0.17 0.05 0.01 0.01 8 6 0.08 0.00 -0.04 -0.01 0.04 0.01 0.00 0.01 -0.01 9 1 -0.51 -0.01 0.11 -0.33 -0.01 0.14 0.03 0.00 0.00 10 6 0.01 -0.01 0.05 -0.02 -0.01 0.01 -0.01 0.05 -0.04 11 1 -0.13 -0.10 -0.05 -0.19 -0.10 -0.06 0.53 0.29 0.10 12 6 -0.01 0.02 -0.02 0.02 0.03 -0.01 -0.01 -0.08 0.04 13 1 0.06 0.06 0.03 0.11 0.07 0.01 -0.27 -0.18 -0.03 14 1 -0.02 -0.08 -0.01 0.04 0.08 -0.02 0.00 -0.01 0.01 15 1 -0.51 0.01 0.11 -0.33 0.00 0.14 -0.03 0.00 0.00 16 1 -0.41 0.02 0.07 0.51 -0.02 -0.17 -0.05 0.01 -0.01 25 26 27 A A A Frequencies -- 1473.8709 1497.7223 1613.6824 Red. masses -- 1.2564 1.3144 1.1779 Frc consts -- 1.6080 1.7372 1.8072 IR Inten -- 0.7545 2.2517 2.8279 Raman Activ -- 3.0652 11.7934 25.9069 Depolar (P) -- 0.7500 0.5592 0.3634 Depolar (U) -- 0.8571 0.7173 0.5331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 2 1 -0.23 0.15 -0.02 -0.04 0.00 0.02 -0.38 0.14 -0.11 3 1 0.02 -0.01 -0.01 -0.01 0.06 0.00 -0.13 0.43 0.16 4 6 -0.03 -0.06 -0.02 0.00 -0.01 0.01 0.07 -0.05 0.01 5 1 0.48 -0.25 0.07 -0.03 0.01 -0.01 -0.18 0.06 -0.06 6 6 0.02 -0.03 -0.01 0.12 0.00 0.00 -0.01 0.01 0.01 7 1 0.08 0.01 -0.09 -0.44 -0.04 0.16 0.07 0.08 -0.10 8 6 0.02 0.03 -0.01 -0.12 0.00 0.00 0.01 0.01 -0.01 9 1 -0.31 0.00 0.10 0.48 0.02 -0.16 0.07 -0.09 0.12 10 6 -0.03 0.06 -0.02 0.00 -0.01 -0.01 -0.07 -0.05 -0.01 11 1 0.48 0.25 0.07 0.03 0.01 0.01 0.18 0.06 0.06 12 6 0.00 -0.06 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 13 1 -0.23 -0.15 -0.02 0.04 0.00 -0.02 0.38 0.14 0.11 14 1 0.02 0.01 -0.01 0.01 0.06 0.00 0.13 0.43 -0.16 15 1 -0.31 0.00 0.10 -0.48 0.02 0.16 -0.07 -0.09 -0.12 16 1 0.08 -0.01 -0.09 0.44 -0.04 -0.16 -0.07 0.08 0.10 28 29 30 A A A Frequencies -- 1616.4417 1646.5686 1655.9377 Red. masses -- 1.1780 1.0884 1.0989 Frc consts -- 1.8136 1.7385 1.7755 IR Inten -- 0.0533 2.9756 11.4175 Raman Activ -- 12.7407 21.5287 0.8793 Depolar (P) -- 0.7500 0.7446 0.7500 Depolar (U) -- 0.8571 0.8536 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 1 -0.39 0.14 -0.11 0.10 -0.03 0.02 0.07 -0.02 0.01 3 1 -0.13 0.44 0.17 0.03 -0.11 -0.04 0.02 -0.08 -0.03 4 6 0.07 -0.04 0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 5 1 -0.18 0.06 -0.06 0.05 -0.01 0.00 0.02 0.00 -0.01 6 6 -0.02 0.01 0.01 0.03 0.00 0.05 0.02 0.00 0.06 7 1 0.10 0.05 -0.08 -0.14 0.29 -0.37 -0.12 0.30 -0.37 8 6 -0.02 -0.01 0.01 -0.03 0.00 -0.05 0.02 0.00 0.06 9 1 -0.05 0.06 -0.08 0.09 -0.30 0.36 -0.07 0.31 -0.37 10 6 0.07 0.04 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 11 1 -0.18 -0.06 -0.06 -0.05 -0.01 0.00 0.02 0.00 -0.01 12 6 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.39 -0.14 -0.11 -0.10 -0.03 -0.02 0.07 0.02 0.01 14 1 -0.13 -0.44 0.17 -0.03 -0.11 0.04 0.02 0.08 -0.03 15 1 -0.05 -0.06 -0.08 -0.09 -0.30 -0.36 -0.07 -0.31 -0.37 16 1 0.10 -0.05 -0.08 0.14 0.29 0.37 -0.12 -0.30 -0.37 31 32 33 A A A Frequencies -- 1855.9574 1858.1224 3191.9364 Red. masses -- 3.9976 4.0665 1.0608 Frc consts -- 8.1132 8.2721 6.3677 IR Inten -- 6.4120 10.1646 9.2048 Raman Activ -- 46.1372 7.1634 129.9774 Depolar (P) -- 0.1044 0.7500 0.1051 Depolar (U) -- 0.1891 0.8571 0.1902 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.18 -0.01 -0.18 0.18 0.01 0.00 0.00 0.00 2 1 -0.34 -0.02 -0.16 0.33 0.02 0.16 0.00 0.01 0.00 3 1 0.08 0.27 0.18 -0.08 -0.27 -0.18 0.00 0.00 0.00 4 6 -0.20 0.18 -0.01 0.21 -0.18 0.01 0.00 0.00 0.00 5 1 0.26 0.02 0.13 -0.26 -0.02 -0.13 0.00 -0.02 -0.01 6 6 0.02 -0.02 0.00 -0.04 0.02 0.00 0.01 -0.02 0.04 7 1 -0.09 0.02 -0.03 0.13 -0.02 0.01 -0.03 -0.27 -0.17 8 6 -0.02 -0.02 0.00 -0.04 -0.02 0.00 -0.01 -0.02 -0.04 9 1 -0.12 0.01 -0.02 -0.09 0.01 -0.02 0.08 0.51 0.36 10 6 0.21 0.18 0.01 0.21 0.18 0.01 0.00 0.00 0.00 11 1 -0.26 0.02 -0.13 -0.26 0.02 -0.13 0.00 -0.02 0.01 12 6 -0.17 -0.18 0.01 -0.17 -0.18 0.01 0.00 0.00 0.00 13 1 0.34 -0.02 0.16 0.33 -0.02 0.16 0.00 0.01 0.00 14 1 -0.08 0.27 -0.18 -0.08 0.27 -0.18 0.00 0.00 0.00 15 1 0.12 0.01 0.02 -0.09 -0.01 -0.02 -0.08 0.51 -0.36 16 1 0.09 0.02 0.03 0.13 0.02 0.01 0.03 -0.27 0.17 34 35 36 A A A Frequencies -- 3194.2252 3238.4421 3258.5463 Red. masses -- 1.0684 1.0920 1.1003 Frc consts -- 6.4228 6.7476 6.8837 IR Inten -- 40.6382 6.9725 17.1185 Raman Activ -- 51.7548 74.4551 9.9020 Depolar (P) -- 0.7500 0.7500 0.2205 Depolar (U) -- 0.8571 0.8571 0.3613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 3 1 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 5 1 0.00 0.01 0.00 -0.02 -0.07 -0.04 -0.03 -0.12 -0.08 6 6 -0.01 0.03 -0.04 0.00 -0.06 -0.02 0.00 -0.06 -0.01 7 1 0.01 0.16 0.09 0.07 0.56 0.38 0.06 0.51 0.35 8 6 -0.01 -0.03 -0.04 0.00 0.06 -0.02 0.00 -0.06 0.01 9 1 0.09 0.55 0.39 -0.03 -0.13 -0.11 0.04 0.23 0.18 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 11 1 0.00 -0.01 0.00 -0.02 0.07 -0.04 0.03 -0.12 0.08 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.02 14 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 15 1 0.08 -0.55 0.39 -0.03 0.13 -0.11 -0.04 0.23 -0.18 16 1 0.01 -0.16 0.09 0.07 -0.56 0.38 -0.06 0.51 -0.35 37 38 39 A A A Frequencies -- 3302.6075 3303.5404 3315.6210 Red. masses -- 1.0719 1.0716 1.0817 Frc consts -- 6.8882 6.8901 7.0064 IR Inten -- 7.1780 37.8289 11.6780 Raman Activ -- 13.0924 38.5804 50.3534 Depolar (P) -- 0.7500 0.6673 0.7500 Depolar (U) -- 0.8571 0.8004 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.02 -0.04 -0.01 2 1 -0.05 -0.22 -0.14 0.05 0.23 0.15 0.09 0.41 0.25 3 1 0.30 0.03 0.15 -0.31 -0.03 -0.16 -0.27 -0.03 -0.14 4 6 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.03 0.02 5 1 -0.12 -0.46 -0.29 0.11 0.44 0.28 -0.08 -0.33 -0.21 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 -0.06 -0.04 0.01 0.09 0.07 0.00 -0.02 -0.01 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.01 0.02 0.01 0.01 0.06 0.05 0.01 0.01 0.01 10 6 0.01 -0.04 0.02 0.01 -0.04 0.02 0.00 -0.03 0.02 11 1 -0.12 0.46 -0.29 -0.11 0.44 -0.28 -0.08 0.33 -0.21 12 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.02 0.04 -0.01 13 1 -0.05 0.22 -0.14 -0.05 0.23 -0.15 0.09 -0.41 0.25 14 1 0.30 -0.03 0.15 0.31 -0.03 0.16 -0.27 0.03 -0.14 15 1 0.01 -0.02 0.01 -0.01 0.06 -0.05 0.01 -0.01 0.01 16 1 -0.01 0.06 -0.04 -0.01 0.09 -0.07 0.00 0.02 -0.01 40 41 42 A A A Frequencies -- 3316.1154 3385.7054 3385.8981 Red. masses -- 1.0829 1.1140 1.1140 Frc consts -- 7.0163 7.5238 7.5243 IR Inten -- 0.4435 34.3435 10.6843 Raman Activ -- 207.1650 8.8936 140.0289 Depolar (P) -- 0.0641 0.7500 0.5721 Depolar (U) -- 0.1204 0.8571 0.7278 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 -0.05 -0.03 -0.04 -0.05 -0.03 -0.04 2 1 0.09 0.40 0.25 0.07 0.36 0.22 0.07 0.36 0.22 3 1 -0.26 -0.02 -0.13 0.49 0.03 0.24 0.49 0.03 0.24 4 6 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 5 1 -0.09 -0.35 -0.22 0.02 0.10 0.06 0.02 0.10 0.06 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 0.02 0.01 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 10 6 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 11 1 0.09 -0.34 0.22 0.02 -0.10 0.06 -0.02 0.10 -0.06 12 6 -0.02 -0.04 0.01 -0.05 0.03 -0.04 0.05 -0.03 0.04 13 1 -0.09 0.40 -0.25 0.07 -0.36 0.22 -0.07 0.36 -0.22 14 1 0.26 -0.02 0.13 0.49 -0.03 0.24 -0.49 0.03 -0.24 15 1 0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 0.02 -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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 145.411301269.011171310.06968 X 0.99999 0.00000 0.00454 Y 0.00000 1.00000 0.00001 Z -0.00454 -0.00001 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.59565 0.06825 0.06611 Rotational constants (GHZ): 12.41129 1.42216 1.37759 Zero-point vibrational energy 401704.0 (Joules/Mol) 96.00956 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.99 141.49 157.09 353.05 542.20 (Kelvin) 673.09 688.41 990.60 1066.37 1236.74 1398.01 1485.40 1529.68 1538.52 1600.54 1600.99 1669.66 1679.31 1733.95 1861.56 1985.45 2056.55 2076.93 2108.79 2120.57 2154.89 2321.73 2325.70 2369.04 2382.52 2670.31 2673.42 4592.48 4595.77 4659.39 4688.32 4751.71 4753.05 4770.43 4771.14 4871.27 4871.55 Zero-point correction= 0.153001 (Hartree/Particle) Thermal correction to Energy= 0.159957 Thermal correction to Enthalpy= 0.160901 Thermal correction to Gibbs Free Energy= 0.121648 Sum of electronic and zero-point Energies= -231.539601 Sum of electronic and thermal Energies= -231.532646 Sum of electronic and thermal Enthalpies= -231.531701 Sum of electronic and thermal Free Energies= -231.570954 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.374 23.383 82.614 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.983 Vibrational 98.597 17.422 16.502 Vibration 1 0.599 1.965 3.980 Vibration 2 0.604 1.950 3.487 Vibration 3 0.606 1.942 3.283 Vibration 4 0.660 1.770 1.763 Vibration 5 0.747 1.519 1.052 Vibration 6 0.825 1.321 0.744 Vibration 7 0.835 1.298 0.714 Q Log10(Q) Ln(Q) Total Bot 0.111130D-55 -55.954169 -128.839235 Total V=0 0.263783D+15 14.421247 33.206148 Vib (Bot) 0.216027D-68 -68.665492 -158.108138 Vib (Bot) 1 0.269530D+01 0.430607 0.991510 Vib (Bot) 2 0.208761D+01 0.319649 0.736020 Vib (Bot) 3 0.187624D+01 0.273287 0.629267 Vib (Bot) 4 0.797095D+00 -0.098490 -0.226782 Vib (Bot) 5 0.480833D+00 -0.318006 -0.732236 Vib (Bot) 6 0.361213D+00 -0.442236 -1.018286 Vib (Bot) 7 0.350006D+00 -0.455924 -1.049805 Vib (V=0) 0.512772D+02 1.709924 3.937246 Vib (V=0) 1 0.324129D+01 0.510717 1.175970 Vib (V=0) 2 0.264665D+01 0.422697 0.973295 Vib (V=0) 3 0.244172D+01 0.387695 0.892701 Vib (V=0) 4 0.144094D+01 0.158645 0.365293 Vib (V=0) 5 0.119369D+01 0.076890 0.177046 Vib (V=0) 6 0.111683D+01 0.047986 0.110491 Vib (V=0) 7 0.111033D+01 0.045453 0.104658 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.176005D+06 5.245525 12.078269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004798 -0.000001548 0.000003034 2 1 -0.000001318 0.000000948 -0.000000874 3 1 -0.000001056 0.000000999 0.000000223 4 6 0.000004083 -0.000003218 -0.000003319 5 1 -0.000004790 -0.000001312 0.000001073 6 6 0.000002556 -0.000019115 -0.000005093 7 1 0.000008866 -0.000007449 -0.000001125 8 6 0.000001845 0.000022208 -0.000001073 9 1 -0.000005349 0.000004885 0.000005766 10 6 -0.000007760 0.000002252 -0.000006595 11 1 0.000003401 0.000000268 0.000001809 12 6 0.000005107 0.000002186 0.000002413 13 1 0.000001651 -0.000000298 -0.000000513 14 1 0.000001439 -0.000001425 0.000000234 15 1 0.000004283 -0.000005970 0.000004736 16 1 -0.000008161 0.000006590 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022208 RMS 0.000005729 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037090 RMS 0.000006211 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 --- 0.00215 0.00222 0.00315 0.02433 0.02438 Eigenvalues --- 0.03697 0.03714 0.04578 0.05145 0.05180 Eigenvalues --- 0.05228 0.05270 0.05347 0.08902 0.09240 Eigenvalues --- 0.12200 0.12759 0.12839 0.13662 0.14035 Eigenvalues --- 0.15039 0.15772 0.16499 0.18848 0.19811 Eigenvalues --- 0.20648 0.24624 0.29012 0.32258 0.33707 Eigenvalues --- 0.36262 0.36598 0.37511 0.37725 0.38846 Eigenvalues --- 0.38868 0.39530 0.39543 0.39955 0.39963 Eigenvalues --- 0.74206 0.74303 Angle between quadratic step and forces= 73.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022372 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R4 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R5 2.85129 0.00001 0.00000 0.00001 0.00001 2.85130 R6 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R7 2.93382 -0.00004 0.00000 -0.00011 -0.00011 2.93371 R8 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R9 2.05389 0.00000 0.00000 0.00001 0.00001 2.05391 R10 2.85130 0.00000 0.00000 -0.00001 -0.00001 2.85130 R11 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R12 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R13 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A2 2.12592 0.00000 0.00000 0.00002 0.00002 2.12594 A3 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A4 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A5 2.17737 0.00001 0.00000 0.00007 0.00007 2.17743 A6 2.01650 0.00000 0.00000 -0.00002 -0.00002 2.01649 A7 1.92525 0.00001 0.00000 0.00008 0.00008 1.92533 A8 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A9 1.91319 0.00000 0.00000 -0.00001 -0.00001 1.91318 A10 1.90239 -0.00001 0.00000 -0.00003 -0.00003 1.90236 A11 1.87943 0.00000 0.00000 0.00002 0.00002 1.87945 A12 1.89844 -0.00001 0.00000 -0.00006 -0.00006 1.89839 A13 1.89844 -0.00001 0.00000 -0.00005 -0.00005 1.89839 A14 1.94380 0.00000 0.00000 -0.00001 -0.00001 1.94380 A15 1.90239 -0.00001 0.00000 -0.00003 -0.00003 1.90236 A16 1.91318 0.00000 0.00000 0.00000 0.00000 1.91318 A17 1.87943 0.00000 0.00000 0.00001 0.00001 1.87945 A18 1.92526 0.00001 0.00000 0.00007 0.00007 1.92533 A19 2.01651 0.00000 0.00000 -0.00003 -0.00003 2.01649 A20 2.17736 0.00001 0.00000 0.00007 0.00007 2.17743 A21 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A22 2.12592 0.00000 0.00000 0.00002 0.00002 2.12594 A23 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A24 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 D1 -3.14089 0.00000 0.00000 -0.00001 -0.00001 -3.14090 D2 -0.01798 0.00000 0.00000 0.00003 0.00003 -0.01794 D3 0.00362 0.00000 0.00000 0.00001 0.00001 0.00363 D4 3.12653 0.00000 0.00000 0.00005 0.00005 3.12658 D5 0.10583 -0.00001 0.00000 -0.00040 -0.00040 0.10543 D6 -2.00898 0.00000 0.00000 -0.00042 -0.00042 -2.00940 D7 2.17245 0.00000 0.00000 -0.00034 -0.00034 2.17212 D8 -3.05374 -0.00001 0.00000 -0.00036 -0.00036 -3.05411 D9 1.11463 0.00000 0.00000 -0.00038 -0.00038 1.11425 D10 -0.98712 0.00001 0.00000 -0.00030 -0.00030 -0.98742 D11 -0.97726 0.00000 0.00000 0.00001 0.00001 -0.97725 D12 -3.08766 0.00000 0.00000 0.00005 0.00005 -3.08761 D13 1.06740 0.00000 0.00000 -0.00001 -0.00001 1.06739 D14 -3.10538 0.00000 0.00000 -0.00006 -0.00006 -3.10544 D15 1.06741 0.00000 0.00000 -0.00002 -0.00002 1.06739 D16 -1.06072 -0.00001 0.00000 -0.00009 -0.00009 -1.06080 D17 1.13314 0.00000 0.00000 -0.00004 -0.00004 1.13310 D18 -0.97725 0.00000 0.00000 0.00000 0.00000 -0.97725 D19 -3.10538 0.00000 0.00000 -0.00007 -0.00007 -3.10544 D20 1.11426 0.00000 0.00000 -0.00001 -0.00001 1.11425 D21 -2.00936 0.00000 0.00000 -0.00004 -0.00004 -2.00940 D22 -0.98747 0.00001 0.00000 0.00005 0.00005 -0.98742 D23 2.17209 0.00000 0.00000 0.00003 0.00003 2.17212 D24 -3.05410 0.00000 0.00000 -0.00001 -0.00001 -3.05411 D25 0.10546 0.00000 0.00000 -0.00003 -0.00003 0.10543 D26 -0.01796 0.00000 0.00000 0.00001 0.00001 -0.01794 D27 3.12655 0.00000 0.00000 0.00003 0.00003 3.12658 D28 -3.14088 0.00000 0.00000 -0.00001 -0.00001 -3.14090 D29 0.00362 0.00000 0.00000 0.00001 0.00001 0.00363 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000840 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-6.838764D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.5525 -DE/DX = 0.0 ! ! R8 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0869 -DE/DX = 0.0 ! ! R10 R(8,10) 1.5088 -DE/DX = 0.0 ! ! R11 R(8,16) 1.0836 -DE/DX = 0.0 ! ! R12 R(10,11) 1.077 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3161 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0746 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3305 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8064 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8629 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.701 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7539 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5372 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3088 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.3715 -DE/DX = 0.0 ! ! A9 A(4,6,15) 109.6178 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.9987 -DE/DX = 0.0 ! ! A11 A(7,6,15) 107.6831 -DE/DX = 0.0 ! ! A12 A(8,6,15) 108.7727 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.7723 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.3716 -DE/DX = 0.0 ! ! A15 A(6,8,16) 108.9987 -DE/DX = 0.0 ! ! A16 A(9,8,10) 109.6173 -DE/DX = 0.0 ! ! A17 A(9,8,16) 107.6835 -DE/DX = 0.0 ! ! A18 A(10,8,16) 110.3092 -DE/DX = 0.0 ! ! A19 A(8,10,11) 115.5377 -DE/DX = 0.0 ! ! A20 A(8,10,12) 124.7536 -DE/DX = 0.0 ! ! A21 A(11,10,12) 119.7009 -DE/DX = 0.0 ! ! A22 A(10,12,13) 121.8065 -DE/DX = 0.0 ! ! A23 A(10,12,14) 121.8628 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.3305 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9596 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0299 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2075 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1372 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0638 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -115.1063 -DE/DX = 0.0 ! ! D7 D(1,4,6,15) 124.4725 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.9666 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 63.8633 -DE/DX = 0.0 ! ! D10 D(5,4,6,15) -56.5579 -DE/DX = 0.0 ! ! D11 D(4,6,8,9) -55.9931 -DE/DX = 0.0 ! ! D12 D(4,6,8,10) -176.9097 -DE/DX = 0.0 ! ! D13 D(4,6,8,16) 61.1576 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -177.9252 -DE/DX = 0.0 ! ! D15 D(7,6,8,10) 61.1581 -DE/DX = 0.0 ! ! D16 D(7,6,8,16) -60.7745 -DE/DX = 0.0 ! ! D17 D(15,6,8,9) 64.9243 -DE/DX = 0.0 ! ! D18 D(15,6,8,10) -55.9924 -DE/DX = 0.0 ! ! D19 D(15,6,8,16) -177.925 -DE/DX = 0.0 ! ! D20 D(6,8,10,11) 63.8425 -DE/DX = 0.0 ! ! D21 D(6,8,10,12) -115.128 -DE/DX = 0.0 ! ! D22 D(9,8,10,11) -56.578 -DE/DX = 0.0 ! ! D23 D(9,8,10,12) 124.4515 -DE/DX = 0.0 ! ! D24 D(16,8,10,11) -174.9871 -DE/DX = 0.0 ! ! D25 D(16,8,10,12) 6.0424 -DE/DX = 0.0 ! ! D26 D(8,10,12,13) -1.0288 -DE/DX = 0.0 ! ! D27 D(8,10,12,14) 179.1382 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) -179.9594 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) 0.2076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RHF|3-21G|C6H10|JB713|17-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-3.7676865155,2.7642195905,-1.4380069105|H,-3. 3517918682,3.1791705144,-2.3377780941|H,-4.8389161621,2.7480388914,-1. 3720177196|C,-3.0048981351,2.3042341728,-0.4691327816|H,-3.4579435957, 1.894820583,0.4180644685|C,-1.4966204991,2.2779566691,-0.5006894308|H, -1.1300017492,2.7868177442,-1.3843632237|C,-0.9558821818,0.8226717312, -0.4945971623|H,-1.3554060505,0.304722529,0.3733907411|C,0.552088002,0 .796591413,-0.4503802684|H,0.9977801958,1.2110149903,0.4382148125|C,1. 3228655899,0.3311312262,-1.4102751745|H,0.9144306304,-0.0888991247,-2. 3111066805|H,2.3935111775,0.3476821682,-1.3354910427|H,-1.1042974575,2 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WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 12:02:34 2015.