Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11052. 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 13-Oct-2015 ****************************************** %chk=H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optnof2.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq rhf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=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; 1/5=1,10=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72943 0.09096 -1.21559 H 1.79467 0.20508 -1.31076 C -0.02767 1.28746 -1.0256 H 0.42811 2.2101 -1.00071 H -1.05801 1.27295 -1.10032 C 0.19637 -1.12688 -1.16043 H 0.79235 -2.00386 -1.34102 H -0.86096 -1.28338 -1.18873 C -0.72702 -0.13419 1.21349 H -1.79765 -0.15354 1.3145 C -0.05969 -1.26885 1.02001 H -0.55093 -2.22284 1.09337 H 1.00874 -1.30655 1.03675 C -0.11175 1.15442 1.16876 H -0.66939 2.01604 1.24811 H 0.91403 1.24832 1.24823 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H8 Dist= 4.44D+00. Add virtual bond connecting atoms H13 and C6 Dist= 4.44D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 11 B B 3 14 B GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4286 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3305 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0294 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0331 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0756 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0692 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(6,13) 2.3494 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.3496 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3305 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.4287 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0755 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0692 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0294 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0331 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.601 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.8399 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 123.2821 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.2819 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.4729 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 95.8687 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.1239 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 92.6944 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 91.9008 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.1534 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.9415 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 98.4407 calculate D2E/DX2 analytically ! ! A13 A(1,6,13) 88.2946 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 115.0967 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 100.2695 calculate D2E/DX2 analytically ! ! A16 A(7,6,13) 84.4376 calculate D2E/DX2 analytically ! ! A17 A(8,6,13) 110.8236 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 119.84 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 116.6063 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 123.2744 calculate D2E/DX2 analytically ! ! A21 A(6,11,9) 98.4804 calculate D2E/DX2 analytically ! ! A22 A(6,11,12) 100.2532 calculate D2E/DX2 analytically ! ! A23 A(8,11,9) 88.3343 calculate D2E/DX2 analytically ! ! A24 A(8,11,12) 84.4263 calculate D2E/DX2 analytically ! ! A25 A(8,11,13) 110.8096 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 121.1594 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 121.937 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 115.091 calculate D2E/DX2 analytically ! ! A29 A(3,14,9) 95.8679 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 92.6922 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 91.9076 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 121.2822 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 120.4757 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 117.12 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.1656 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 168.7123 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -95.5964 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 175.098 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -17.3553 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 78.336 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -8.3032 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -172.2364 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 99.1729 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,13) 74.1513 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 177.9521 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 14.0189 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) -74.5718 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,13) -99.5934 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) -57.376 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) -179.2058 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) 63.5245 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,9) -179.206 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 58.9642 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -58.3054 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,9) 63.5208 calculate D2E/DX2 analytically ! ! D22 D(5,3,14,15) -58.309 calculate D2E/DX2 analytically ! ! D23 D(5,3,14,16) -175.5786 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,9) 52.5247 calculate D2E/DX2 analytically ! ! D25 D(1,6,11,12) 176.4838 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,9) 176.4697 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,12) -59.5712 calculate D2E/DX2 analytically ! ! D28 D(8,7,12,6) -34.5135 calculate D2E/DX2 analytically ! ! D29 D(6,8,11,12) -125.9485 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,6) 99.169 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,8) 74.1487 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -8.3163 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -172.2304 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -74.5511 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,8) -99.5714 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,12) 177.9636 calculate D2E/DX2 analytically ! ! D37 D(14,9,11,13) 14.0495 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,3) -95.6141 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,15) 1.145 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,16) 168.6867 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,3) 78.2942 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,15) 175.0532 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,16) -17.405 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729425 0.090957 -1.215589 2 1 0 1.794670 0.205079 -1.310761 3 6 0 -0.027673 1.287463 -1.025603 4 1 0 0.428111 2.210101 -1.000714 5 1 0 -1.058010 1.272945 -1.100315 6 6 0 0.196368 -1.126879 -1.160427 7 1 0 0.792354 -2.003857 -1.341016 8 1 0 -0.860958 -1.283382 -1.188732 9 6 0 -0.727018 -0.134191 1.213493 10 1 0 -1.797653 -0.153543 1.314496 11 6 0 -0.059687 -1.268850 1.020009 12 1 0 -0.550931 -2.222836 1.093369 13 1 0 1.008743 -1.306551 1.036749 14 6 0 -0.111748 1.154419 1.168760 15 1 0 -0.669389 2.016036 1.248110 16 1 0 0.914026 1.248324 1.248234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075559 0.000000 3 C 1.428607 2.138645 0.000000 4 H 2.151216 2.446165 1.029378 0.000000 5 H 2.145999 3.053262 1.033144 1.759755 0.000000 6 C 1.330533 2.085972 2.428460 3.348828 2.708549 7 H 2.099509 2.425891 3.406569 4.243338 3.770838 8 H 2.102105 3.046763 2.707437 3.728467 2.565435 9 C 2.841189 3.584113 2.742942 3.425309 2.728241 10 H 3.584304 4.463784 3.268851 3.987610 2.900561 11 C 2.733070 3.323191 3.274185 4.052699 3.457333 12 H 3.510589 4.144449 4.133526 4.999464 4.158109 13 H 2.665347 2.900605 3.472227 4.105512 3.936028 14 C 2.742926 3.268593 2.200000 2.472354 2.461334 15 H 3.425263 3.987352 2.472325 2.509856 2.493655 16 H 2.728369 2.900405 2.461435 2.493771 3.066792 6 7 8 9 10 6 C 0.000000 7 H 1.075594 0.000000 8 H 1.069220 1.809893 0.000000 9 C 2.733782 3.511361 2.666320 0.000000 10 H 3.323965 4.145304 2.901738 1.075563 0.000000 11 C 2.200005 2.615464 2.349635 1.330495 2.085943 12 H 2.615181 2.789014 2.487302 2.099494 2.425940 13 H 2.349428 2.487333 2.906730 2.102030 3.046707 14 C 3.274808 4.134136 3.473033 1.428662 2.138756 15 H 4.053209 4.999981 4.106222 2.151278 2.446316 16 H 3.458072 4.158809 3.936864 2.146061 3.053329 11 12 13 14 15 11 C 0.000000 12 H 1.075543 0.000000 13 H 1.069225 1.809797 0.000000 14 C 2.428388 3.406526 2.707268 0.000000 15 H 3.348767 4.243350 3.728322 1.029390 0.000000 16 H 2.708572 3.770813 2.565362 1.033124 1.759712 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 1.387795 -0.019601 0.303049 2 1 0 1.824897 0.028710 1.284596 3 6 0 1.053397 1.226536 -0.310334 4 1 0 1.241261 2.121942 0.161444 5 1 0 0.795159 1.265878 -1.309910 6 6 0 1.078435 -1.200348 -0.226527 7 1 0 1.375678 -2.118370 0.248642 8 1 0 0.757527 -1.298375 -1.241731 9 6 0 -1.388008 -0.023752 -0.302968 10 1 0 -1.825520 0.023038 -1.284410 11 6 0 -1.074415 -1.203381 0.226515 12 1 0 -1.368691 -2.122447 -0.248367 13 1 0 -0.753013 -1.300219 1.241683 14 6 0 -1.057259 1.223502 0.310250 15 1 0 -1.247705 2.118292 -0.161688 16 1 0 -0.799262 1.263821 1.309829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5435666 3.8099836 2.3803843 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 229.9526904892 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= 9.60D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724547. 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) = -231.594083917 A.U. after 12 cycles NFock= 12 Conv=0.31D-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=4700843. 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= 7.61D-02 1.38D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-03 2.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.85D-05 1.25D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-09 9.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-12 5.60D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 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 -- -11.16878 -11.16805 -11.15821 -11.15755 -11.15170 Alpha occ. eigenvalues -- -11.15161 -1.09500 -1.03833 -0.95129 -0.88211 Alpha occ. eigenvalues -- -0.76542 -0.75146 -0.65939 -0.64351 -0.61434 Alpha occ. eigenvalues -- -0.58658 -0.54654 -0.53104 -0.49758 -0.48880 Alpha occ. eigenvalues -- -0.48099 -0.30545 -0.28798 Alpha virt. eigenvalues -- 0.14874 0.18264 0.28126 0.28942 0.31043 Alpha virt. eigenvalues -- 0.31290 0.33418 0.34378 0.37912 0.38009 Alpha virt. eigenvalues -- 0.39276 0.39647 0.42076 0.53078 0.55098 Alpha virt. eigenvalues -- 0.59606 0.60008 0.85790 0.88022 0.90222 Alpha virt. eigenvalues -- 0.93768 0.98140 0.99765 1.03654 1.06462 Alpha virt. eigenvalues -- 1.07080 1.09253 1.11710 1.15400 1.18300 Alpha virt. eigenvalues -- 1.23208 1.31090 1.32655 1.33024 1.36580 Alpha virt. eigenvalues -- 1.37401 1.38869 1.41957 1.43452 1.45175 Alpha virt. eigenvalues -- 1.51253 1.56855 1.60637 1.63245 1.72585 Alpha virt. eigenvalues -- 1.77414 1.85977 2.01109 2.24569 2.26806 Alpha virt. eigenvalues -- 2.68651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279537 0.406627 0.432296 -0.043136 -0.047471 0.463484 2 H 0.406627 0.457609 -0.037440 -0.001071 0.001823 -0.041595 3 C 0.432296 -0.037440 5.305711 0.389389 0.397358 -0.101367 4 H -0.043136 -0.001071 0.389389 0.454421 -0.023210 0.002689 5 H -0.047471 0.001823 0.397358 -0.023210 0.450909 0.002189 6 C 0.463484 -0.041595 -0.101367 0.002689 0.002189 5.348074 7 H -0.049798 -0.002333 0.002838 -0.000054 -0.000027 0.395761 8 H -0.052980 0.002156 0.000510 0.000025 0.001466 0.406195 9 C -0.046413 0.000115 -0.038283 0.000810 -0.003725 -0.042232 10 H 0.000113 0.000003 0.000391 -0.000009 0.000303 0.000002 11 C -0.042299 0.000003 -0.015865 0.000135 0.000293 0.033673 12 H 0.000729 -0.000006 0.000099 0.000000 -0.000004 -0.004339 13 H -0.006402 0.000357 0.000447 0.000000 0.000006 -0.015911 14 C -0.038259 0.000390 0.116009 -0.008227 -0.011702 -0.015844 15 H 0.000810 -0.000009 -0.008227 -0.000267 -0.000343 0.000135 16 H -0.003729 0.000303 -0.011701 -0.000342 0.000735 0.000291 7 8 9 10 11 12 1 C -0.049798 -0.052980 -0.046413 0.000113 -0.042299 0.000729 2 H -0.002333 0.002156 0.000115 0.000003 0.000003 -0.000006 3 C 0.002838 0.000510 -0.038283 0.000391 -0.015865 0.000099 4 H -0.000054 0.000025 0.000810 -0.000009 0.000135 0.000000 5 H -0.000027 0.001466 -0.003725 0.000303 0.000293 -0.000004 6 C 0.395761 0.406195 -0.042232 0.000002 0.033673 -0.004339 7 H 0.465997 -0.022203 0.000728 -0.000006 -0.004331 -0.000093 8 H -0.022203 0.456884 -0.006376 0.000356 -0.015888 -0.000678 9 C 0.000728 -0.006376 5.279495 0.406632 0.463487 -0.049782 10 H -0.000006 0.000356 0.406632 0.457617 -0.041602 -0.002333 11 C -0.004331 -0.015888 0.463487 -0.041602 5.348106 0.395762 12 H -0.000093 -0.000678 -0.049782 -0.002333 0.395762 0.465986 13 H -0.000677 0.000995 -0.052993 0.002158 0.406214 -0.022210 14 C 0.000098 0.000447 0.432314 -0.037428 -0.101402 0.002839 15 H 0.000000 0.000000 -0.043128 -0.001071 0.002691 -0.000054 16 H -0.000004 0.000006 -0.047459 0.001822 0.002189 -0.000027 13 14 15 16 1 C -0.006402 -0.038259 0.000810 -0.003729 2 H 0.000357 0.000390 -0.000009 0.000303 3 C 0.000447 0.116009 -0.008227 -0.011701 4 H 0.000000 -0.008227 -0.000267 -0.000342 5 H 0.000006 -0.011702 -0.000343 0.000735 6 C -0.015911 -0.015844 0.000135 0.000291 7 H -0.000677 0.000098 0.000000 -0.000004 8 H 0.000995 0.000447 0.000000 0.000006 9 C -0.052993 0.432314 -0.043128 -0.047459 10 H 0.002158 -0.037428 -0.001071 0.001822 11 C 0.406214 -0.101402 0.002691 0.002189 12 H -0.022210 0.002839 -0.000054 -0.000027 13 H 0.456950 0.000510 0.000025 0.001467 14 C 0.000510 5.305658 0.389374 0.397353 15 H 0.000025 0.389374 0.454439 -0.023218 16 H 0.001467 0.397353 -0.023218 0.450914 Mulliken charges: 1 1 C -0.253108 2 H 0.213067 3 C -0.432167 4 H 0.228846 5 H 0.231399 6 C -0.431207 7 H 0.214103 8 H 0.229085 9 C -0.253189 10 H 0.213052 11 C -0.431166 12 H 0.214111 13 H 0.229063 14 C -0.432133 15 H 0.228843 16 H 0.231399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040041 3 C 0.028079 6 C 0.011981 9 C -0.040137 11 C 0.012009 14 C 0.028110 APT charges: 1 1 C -0.482719 2 H 0.489123 3 C -0.854521 4 H 0.504159 5 H 0.369481 6 C -0.928650 7 H 0.539847 8 H 0.363367 9 C -0.482803 10 H 0.489183 11 C -0.928695 12 H 0.539807 13 H 0.363308 14 C -0.854585 15 H 0.504122 16 H 0.369574 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006405 3 C 0.019120 6 C -0.025435 9 C 0.006380 11 C -0.025580 14 C 0.019111 Electronic spatial extent (au): = 583.2160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.2215 Z= 0.0002 Tot= 0.2215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4573 YY= -35.1387 ZZ= -36.7575 XY= -0.0153 XZ= 2.6353 YZ= 0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6728 YY= 3.6458 ZZ= 2.0270 XY= -0.0153 XZ= 2.6353 YZ= 0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.9080 ZZZ= 0.0003 XYY= 0.0007 XXY= 0.0559 XXZ= 0.0001 XZZ= 0.0002 YZZ= 0.3650 YYZ= -0.0014 XYZ= -0.3445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.9339 YYYY= -304.5374 ZZZZ= -86.7712 XXXY= -0.0888 XXXZ= 16.0712 YYYX= -0.0461 YYYZ= 0.0237 ZZZX= 4.4102 ZZZY= 0.0096 XXYY= -116.2610 XXZZ= -77.0104 YYZZ= -68.3070 XXYZ= 0.0094 YYXZ= 5.1086 ZZXY= -0.0074 N-N= 2.299526904892D+02 E-N=-9.984071834933D+02 KE= 2.314770125539D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.072 -0.027 73.899 2.932 0.007 44.543 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 0.000095970 0.058706984 -0.025639023 2 1 0.000695179 -0.001144265 0.002906906 3 6 0.030613729 -0.059941451 0.045722766 4 1 0.017835926 0.033086592 -0.010523678 5 1 -0.031929532 -0.000421531 -0.010876509 6 6 -0.015790721 -0.031613662 -0.000304656 7 1 -0.000432640 0.000835652 0.001738572 8 1 -0.000833384 0.000952585 -0.010052929 9 6 -0.006597923 0.054974543 0.032215847 10 1 -0.000576768 -0.000858254 -0.003026755 11 6 0.019338445 -0.029496138 -0.003232034 12 1 0.000297774 0.001046743 -0.001610807 13 1 0.000783330 -0.000141504 0.010102903 14 6 -0.023960605 -0.057317469 -0.052561568 15 1 -0.021400845 0.029392815 0.014185197 16 1 0.031862067 0.001938359 0.010955769 ------------------------------------------------------------------- Cartesian Forces: Max 0.059941451 RMS 0.024795358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037298591 RMS 0.010070074 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05219 0.00636 0.01212 0.01258 0.01343 Eigenvalues --- 0.01690 0.02101 0.02359 0.02490 0.03142 Eigenvalues --- 0.03246 0.03561 0.04042 0.04564 0.05330 Eigenvalues --- 0.06224 0.06262 0.06719 0.06870 0.07159 Eigenvalues --- 0.07454 0.08142 0.10293 0.12306 0.14749 Eigenvalues --- 0.15015 0.15088 0.16964 0.31854 0.33165 Eigenvalues --- 0.37320 0.37513 0.38996 0.39221 0.39477 Eigenvalues --- 0.39706 0.50473 0.50546 0.51653 0.51777 Eigenvalues --- 0.64447 0.65509 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A17 R2 1 0.58174 -0.41156 0.16826 0.16800 -0.15322 R14 D33 D8 D1 D39 1 -0.15322 0.13050 0.13041 -0.12649 -0.12635 RFO step: Lambda0=1.467214136D-04 Lambda=-3.11511620D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.02908496 RMS(Int)= 0.00142709 Iteration 2 RMS(Cart)= 0.00096708 RMS(Int)= 0.00096684 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00096684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00031 0.00000 0.00015 0.00015 2.03267 R2 2.69968 -0.02605 0.00000 -0.08462 -0.08467 2.61500 R3 2.51434 0.03259 0.00000 0.06752 0.06761 2.58195 R4 1.94524 0.03730 0.00000 0.05962 0.05962 2.00487 R5 1.95236 0.03264 0.00000 0.05269 0.05269 2.00505 R6 4.15740 -0.01113 0.00000 -0.06127 -0.06056 4.09684 R7 2.03258 -0.00120 0.00000 -0.00257 -0.00263 2.02995 R8 2.02053 -0.00218 0.00000 -0.00022 0.00040 2.02093 R9 4.15741 0.00348 0.00000 -0.09620 -0.09707 4.06034 R10 4.43978 0.00801 0.00000 0.07273 0.07253 4.51230 R11 4.44017 0.00800 0.00000 0.07240 0.07225 4.51242 R12 2.03252 0.00031 0.00000 0.00016 0.00016 2.03268 R13 2.51427 0.03263 0.00000 0.06774 0.06778 2.58205 R14 2.69978 -0.02607 0.00000 -0.08469 -0.08479 2.61499 R15 2.03248 -0.00117 0.00000 -0.00256 -0.00258 2.02991 R16 2.02054 -0.00217 0.00000 -0.00022 0.00035 2.02089 R17 1.94527 0.03729 0.00000 0.05961 0.05961 2.00488 R18 1.95232 0.03265 0.00000 0.05272 0.05272 2.00504 A1 2.03507 0.00213 0.00000 0.02647 0.02570 2.06077 A2 2.09160 -0.00031 0.00000 -0.01494 -0.01530 2.07630 A3 2.15168 -0.00219 0.00000 -0.01784 -0.01885 2.13283 A4 2.11677 -0.00457 0.00000 -0.00948 -0.01257 2.10420 A5 2.10265 0.00115 0.00000 -0.00463 -0.00676 2.09589 A6 1.67322 0.00723 0.00000 0.03332 0.03432 1.70754 A7 2.04420 0.00077 0.00000 -0.01037 -0.01285 2.03134 A8 1.61782 0.00634 0.00000 0.06298 0.06240 1.68022 A9 1.60397 -0.00113 0.00000 0.01920 0.01931 1.62328 A10 2.11453 0.00132 0.00000 -0.00963 -0.01040 2.10412 A11 2.12828 -0.00110 0.00000 -0.01792 -0.02023 2.10805 A12 1.71811 -0.00232 0.00000 0.01577 0.01490 1.73301 A13 1.54103 -0.00117 0.00000 0.00346 0.00384 1.54487 A14 2.00882 -0.00030 0.00000 0.00340 0.00166 2.01048 A15 1.75003 -0.00040 0.00000 -0.00816 -0.00796 1.74207 A16 1.47371 0.00022 0.00000 0.00293 0.00330 1.47701 A17 1.93424 0.00170 0.00000 0.08306 0.08281 2.01704 A18 2.09160 -0.00030 0.00000 -0.01501 -0.01533 2.07628 A19 2.03516 0.00212 0.00000 0.02626 0.02554 2.06070 A20 2.15154 -0.00218 0.00000 -0.01756 -0.01863 2.13291 A21 1.71881 -0.00235 0.00000 0.01503 0.01429 1.73310 A22 1.74975 -0.00042 0.00000 -0.00680 -0.00687 1.74288 A23 1.54172 -0.00124 0.00000 0.00322 0.00357 1.54530 A24 1.47352 0.00026 0.00000 0.00340 0.00369 1.47721 A25 1.93399 0.00170 0.00000 0.08325 0.08300 2.01699 A26 2.11463 0.00138 0.00000 -0.01085 -0.01139 2.10325 A27 2.12820 -0.00099 0.00000 -0.01904 -0.02098 2.10722 A28 2.00872 -0.00046 0.00000 0.00556 0.00319 2.01190 A29 1.67321 0.00723 0.00000 0.03352 0.03446 1.70767 A30 1.61778 0.00634 0.00000 0.06294 0.06240 1.68018 A31 1.60409 -0.00112 0.00000 0.01911 0.01923 1.62332 A32 2.11677 -0.00457 0.00000 -0.00952 -0.01262 2.10416 A33 2.10270 0.00115 0.00000 -0.00464 -0.00676 2.09594 A34 2.04413 0.00077 0.00000 -0.01035 -0.01283 2.03130 D1 0.02034 0.00860 0.00000 0.10317 0.10340 0.12374 D2 2.94458 -0.00583 0.00000 -0.03227 -0.03148 2.91311 D3 -1.66847 -0.00261 0.00000 0.00952 0.01058 -1.65789 D4 3.05604 0.00461 0.00000 0.03357 0.03299 3.08903 D5 -0.30291 -0.00982 0.00000 -0.10187 -0.10188 -0.40479 D6 1.36722 -0.00660 0.00000 -0.06008 -0.05982 1.30740 D7 -0.14492 -0.00085 0.00000 -0.04510 -0.04439 -0.18931 D8 -3.00609 -0.00047 0.00000 0.05942 0.05952 -2.94657 D9 1.73089 -0.00246 0.00000 -0.04765 -0.04767 1.68323 D10 1.29418 -0.00146 0.00000 -0.03848 -0.03711 1.25707 D11 3.10585 0.00313 0.00000 0.02427 0.02425 3.13009 D12 0.24468 0.00351 0.00000 0.12880 0.12816 0.37283 D13 -1.30152 0.00152 0.00000 0.02172 0.02097 -1.28055 D14 -1.73823 0.00252 0.00000 0.03090 0.03152 -1.70671 D15 -1.00140 -0.00451 0.00000 0.00442 0.00576 -0.99564 D16 -3.12773 -0.00170 0.00000 0.00061 0.00099 -3.12674 D17 1.10871 -0.00279 0.00000 0.00577 0.00629 1.11500 D18 -3.12773 -0.00170 0.00000 0.00058 0.00096 -3.12677 D19 1.02912 0.00111 0.00000 -0.00322 -0.00380 1.02532 D20 -1.01762 0.00002 0.00000 0.00193 0.00150 -1.01613 D21 1.10865 -0.00279 0.00000 0.00575 0.00628 1.11493 D22 -1.01768 0.00003 0.00000 0.00195 0.00151 -1.01617 D23 -3.06442 -0.00106 0.00000 0.00710 0.00681 -3.05761 D24 0.91673 -0.00162 0.00000 0.01967 0.02087 0.93760 D25 3.08022 -0.00103 0.00000 0.01090 0.01122 3.09145 D26 3.07998 -0.00108 0.00000 0.01202 0.01212 3.09210 D27 -1.03971 -0.00049 0.00000 0.00326 0.00248 -1.03724 D28 -0.60237 -0.00014 0.00000 -0.00332 -0.00286 -0.60524 D29 -2.19822 -0.00024 0.00000 0.02046 0.01915 -2.17907 D30 1.73083 -0.00247 0.00000 -0.04725 -0.04735 1.68348 D31 1.29414 -0.00144 0.00000 -0.03829 -0.03697 1.25717 D32 -0.14515 -0.00083 0.00000 -0.04544 -0.04463 -0.18978 D33 -3.00599 -0.00047 0.00000 0.05940 0.05948 -2.94651 D34 -1.30116 0.00151 0.00000 0.02176 0.02095 -1.28021 D35 -1.73785 0.00253 0.00000 0.03073 0.03133 -1.70652 D36 3.10605 0.00314 0.00000 0.02357 0.02367 3.12972 D37 0.24521 0.00351 0.00000 0.12842 0.12778 0.37299 D38 -1.66878 -0.00260 0.00000 0.00962 0.01066 -1.65812 D39 0.01998 0.00861 0.00000 0.10333 0.10355 0.12353 D40 2.94414 -0.00582 0.00000 -0.03220 -0.03140 2.91274 D41 1.36649 -0.00658 0.00000 -0.05964 -0.05941 1.30708 D42 3.05526 0.00462 0.00000 0.03408 0.03348 3.08873 D43 -0.30377 -0.00980 0.00000 -0.10145 -0.10147 -0.40524 Item Value Threshold Converged? Maximum Force 0.037299 0.000450 NO RMS Force 0.010070 0.000300 NO Maximum Displacement 0.084545 0.001800 NO RMS Displacement 0.029232 0.001200 NO Predicted change in Energy=-1.826458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725692 0.113583 -1.228277 2 1 0 1.794504 0.200419 -1.312560 3 6 0 -0.006214 1.267482 -1.009798 4 1 0 0.463671 2.218197 -1.040134 5 1 0 -1.060705 1.258687 -1.127048 6 6 0 0.168037 -1.130455 -1.137774 7 1 0 0.758550 -2.008443 -1.323099 8 1 0 -0.888823 -1.264608 -1.231246 9 6 0 -0.725578 -0.113217 1.228458 10 1 0 -1.796745 -0.158577 1.315452 11 6 0 -0.031096 -1.266986 0.997256 12 1 0 -0.517662 -2.221409 1.075947 13 1 0 1.034753 -1.289548 1.081488 14 6 0 -0.130861 1.133822 1.150437 15 1 0 -0.705446 2.015016 1.288037 16 1 0 0.918552 1.231274 1.272922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075640 0.000000 3 C 1.383799 2.114916 0.000000 4 H 2.129190 2.432439 1.060930 0.000000 5 H 2.124318 3.050666 1.061027 1.803313 0.000000 6 C 1.366310 2.108832 2.407663 3.363094 2.686619 7 H 2.124398 2.439750 3.378565 4.246352 3.744631 8 H 2.122752 3.058293 2.690635 3.741082 2.531287 9 C 2.862371 3.592486 2.726464 3.463570 2.746423 10 H 3.592675 4.464570 3.262887 4.038232 2.918252 11 C 2.726114 3.289581 3.233018 4.067217 3.457135 12 H 3.508214 4.112946 4.096861 5.015069 4.154414 13 H 2.720167 2.920392 3.463450 4.139044 3.970148 14 C 2.726325 3.262610 2.167952 2.515540 2.463157 15 H 3.463443 4.038021 2.515507 2.613139 2.555559 16 H 2.746347 2.917991 2.463191 2.555613 3.110959 6 7 8 9 10 6 C 0.000000 7 H 1.074204 0.000000 8 H 1.069432 1.809852 0.000000 9 C 2.726238 3.507843 2.720752 0.000000 10 H 3.289867 4.112600 2.921180 1.075650 0.000000 11 C 2.148638 2.560732 2.387869 1.366361 2.108870 12 H 2.561430 2.725710 2.525147 2.123903 2.438994 13 H 2.387809 2.524904 3.008239 2.122291 3.057975 14 C 3.232986 4.096738 3.464013 1.383793 2.114875 15 H 4.067127 5.014932 4.139607 2.129163 2.432323 16 H 3.457238 4.154599 3.970754 2.124335 3.050628 11 12 13 14 15 11 C 0.000000 12 H 1.074180 0.000000 13 H 1.069410 1.810632 0.000000 14 C 2.407757 3.378275 2.690006 0.000000 15 H 3.363159 4.245886 3.740468 1.060936 0.000000 16 H 2.686844 3.744667 2.530750 1.061022 1.803288 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 1.399466 -0.000080 0.299540 2 1 0 1.823134 0.020711 1.288011 3 6 0 1.046514 1.204401 -0.283170 4 1 0 1.293536 2.123430 0.185804 5 1 0 0.823753 1.248787 -1.319599 6 6 0 1.046234 -1.202940 -0.243746 7 1 0 1.343464 -2.122445 0.225380 8 1 0 0.791011 -1.281968 -1.279265 9 6 0 -1.399538 0.000170 -0.299414 10 1 0 -1.823462 0.021009 -1.287785 11 6 0 -1.046359 -1.202796 0.243797 12 1 0 -1.344664 -2.121743 -0.225684 13 1 0 -0.791083 -1.281012 1.279343 14 6 0 -1.046188 1.204641 0.283060 15 1 0 -1.293004 2.123644 -0.186089 16 1 0 -0.823461 1.249212 1.319483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956175 3.8366214 2.4055185 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 230.3198533488 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optnof2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000025 0.000827 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724521. 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) = -231.612444956 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0012 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 0.002347217 0.013983777 -0.018439285 2 1 0.000377564 -0.000782313 0.002723726 3 6 0.007345125 -0.012947453 0.021633738 4 1 0.003717134 0.009046387 -0.005255628 5 1 -0.008017809 0.001221756 -0.004396887 6 6 -0.006042622 -0.011263923 0.011998960 7 1 -0.000100730 0.000095821 -0.000313866 8 1 -0.001281122 0.000514765 -0.007591596 9 6 -0.003819496 0.011394555 0.019870622 10 1 -0.000302694 -0.000497948 -0.002801530 11 6 0.007090962 -0.008810397 -0.013091297 12 1 0.000215196 -0.000004700 0.000281329 13 1 0.001265745 -0.000373185 0.007597677 14 6 -0.005976096 -0.011071244 -0.023023882 15 1 -0.004681729 0.007891155 0.006255222 16 1 0.007863356 0.001602948 0.004552697 ------------------------------------------------------------------- Cartesian Forces: Max 0.023023882 RMS 0.008681173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011679907 RMS 0.003018443 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05255 0.00648 0.01212 0.01259 0.01379 Eigenvalues --- 0.01689 0.02099 0.02444 0.02488 0.03137 Eigenvalues --- 0.03237 0.03556 0.04028 0.04551 0.05333 Eigenvalues --- 0.06211 0.06259 0.06722 0.06872 0.07155 Eigenvalues --- 0.07451 0.08123 0.10271 0.12274 0.14749 Eigenvalues --- 0.14970 0.15055 0.16941 0.32371 0.33112 Eigenvalues --- 0.37298 0.37505 0.38995 0.39215 0.39471 Eigenvalues --- 0.39704 0.50271 0.50546 0.51429 0.51653 Eigenvalues --- 0.64440 0.65138 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A17 R14 1 0.57675 -0.42006 0.17143 0.17119 -0.15162 R2 D33 D8 D12 D37 1 -0.15145 0.13321 0.13314 0.12965 0.12947 RFO step: Lambda0=1.512351415D-05 Lambda=-1.01000429D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.02551026 RMS(Int)= 0.00187157 Iteration 2 RMS(Cart)= 0.00127245 RMS(Int)= 0.00126504 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00126504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00010 0.00000 -0.00092 -0.00092 2.03175 R2 2.61500 -0.00135 0.00000 0.00932 0.00937 2.62437 R3 2.58195 0.01165 0.00000 0.03059 0.03059 2.61255 R4 2.00487 0.00990 0.00000 0.02326 0.02326 2.02812 R5 2.00505 0.00844 0.00000 0.01976 0.01976 2.02481 R6 4.09684 -0.00332 0.00000 -0.16128 -0.16135 3.93548 R7 2.02995 -0.00007 0.00000 0.00104 0.00096 2.03091 R8 2.02093 0.00002 0.00000 0.00495 0.00558 2.02651 R9 4.06034 -0.00246 0.00000 -0.14448 -0.14465 3.91568 R10 4.51230 0.00316 0.00000 0.03983 0.03963 4.55193 R11 4.51242 0.00314 0.00000 0.03982 0.03975 4.55216 R12 2.03268 0.00010 0.00000 -0.00092 -0.00092 2.03176 R13 2.58205 0.01168 0.00000 0.03059 0.03054 2.61259 R14 2.61499 -0.00132 0.00000 0.00933 0.00933 2.62432 R15 2.02991 -0.00007 0.00000 0.00109 0.00107 2.03098 R16 2.02089 0.00004 0.00000 0.00492 0.00550 2.02639 R17 2.00488 0.00990 0.00000 0.02325 0.02325 2.02813 R18 2.00504 0.00845 0.00000 0.01978 0.01978 2.02482 A1 2.06077 0.00088 0.00000 0.00927 0.00805 2.06883 A2 2.07630 -0.00045 0.00000 -0.00237 -0.00344 2.07286 A3 2.13283 -0.00083 0.00000 -0.02174 -0.02376 2.10907 A4 2.10420 -0.00115 0.00000 -0.01342 -0.01683 2.08737 A5 2.09589 -0.00002 0.00000 -0.01221 -0.01522 2.08067 A6 1.70754 0.00216 0.00000 0.03995 0.04071 1.74826 A7 2.03134 -0.00062 0.00000 -0.01920 -0.02245 2.00889 A8 1.68022 0.00280 0.00000 0.05564 0.05545 1.73567 A9 1.62328 0.00025 0.00000 0.03542 0.03551 1.65879 A10 2.10412 -0.00011 0.00000 -0.01335 -0.01459 2.08953 A11 2.10805 -0.00097 0.00000 -0.02207 -0.02587 2.08218 A12 1.73301 0.00012 0.00000 0.02474 0.02453 1.75754 A13 1.54487 -0.00001 0.00000 0.01207 0.01335 1.55823 A14 2.01048 0.00001 0.00000 -0.00768 -0.01066 1.99982 A15 1.74207 -0.00010 0.00000 0.00181 0.00161 1.74368 A16 1.47701 0.00028 0.00000 0.01143 0.01151 1.48853 A17 2.01704 0.00268 0.00000 0.09125 0.09083 2.10788 A18 2.07628 -0.00046 0.00000 -0.00237 -0.00340 2.07288 A19 2.06070 0.00088 0.00000 0.00928 0.00810 2.06881 A20 2.13291 -0.00082 0.00000 -0.02173 -0.02382 2.10910 A21 1.73310 0.00008 0.00000 0.02460 0.02454 1.75763 A22 1.74288 -0.00006 0.00000 0.00175 0.00116 1.74404 A23 1.54530 -0.00003 0.00000 0.01168 0.01294 1.55824 A24 1.47721 0.00031 0.00000 0.01174 0.01172 1.48892 A25 2.01699 0.00269 0.00000 0.09127 0.09079 2.10778 A26 2.10325 -0.00012 0.00000 -0.01294 -0.01388 2.08937 A27 2.10722 -0.00100 0.00000 -0.02145 -0.02485 2.08238 A28 2.01190 0.00004 0.00000 -0.00876 -0.01229 1.99961 A29 1.70767 0.00216 0.00000 0.03985 0.04053 1.74821 A30 1.68018 0.00280 0.00000 0.05571 0.05555 1.73573 A31 1.62332 0.00025 0.00000 0.03538 0.03550 1.65882 A32 2.10416 -0.00115 0.00000 -0.01342 -0.01682 2.08734 A33 2.09594 -0.00002 0.00000 -0.01222 -0.01521 2.08073 A34 2.03130 -0.00062 0.00000 -0.01919 -0.02245 2.00885 D1 0.12374 0.00434 0.00000 0.12188 0.12127 0.24501 D2 2.91311 -0.00166 0.00000 -0.02927 -0.02854 2.88457 D3 -1.65789 -0.00007 0.00000 0.03386 0.03407 -1.62382 D4 3.08903 0.00167 0.00000 0.02412 0.02344 3.11248 D5 -0.40479 -0.00433 0.00000 -0.12704 -0.12636 -0.53115 D6 1.30740 -0.00273 0.00000 -0.06391 -0.06376 1.24364 D7 -0.18931 -0.00148 0.00000 -0.06690 -0.06636 -0.25567 D8 -2.94657 0.00178 0.00000 0.06611 0.06566 -2.88091 D9 1.68323 -0.00155 0.00000 -0.05289 -0.05348 1.62975 D10 1.25707 -0.00115 0.00000 -0.04502 -0.04393 1.21314 D11 3.13009 0.00108 0.00000 0.03059 0.03058 -3.12251 D12 0.37283 0.00434 0.00000 0.16360 0.16260 0.53543 D13 -1.28055 0.00101 0.00000 0.04460 0.04346 -1.23710 D14 -1.70671 0.00141 0.00000 0.05248 0.05301 -1.65370 D15 -0.99564 -0.00039 0.00000 0.01570 0.01662 -0.97902 D16 -3.12674 -0.00032 0.00000 0.00804 0.00827 -3.11847 D17 1.11500 -0.00005 0.00000 0.01576 0.01620 1.13121 D18 -3.12677 -0.00032 0.00000 0.00804 0.00827 -3.11850 D19 1.02532 -0.00024 0.00000 0.00039 -0.00008 1.02524 D20 -1.01613 0.00002 0.00000 0.00811 0.00785 -1.00827 D21 1.11493 -0.00005 0.00000 0.01578 0.01623 1.13116 D22 -1.01617 0.00002 0.00000 0.00813 0.00788 -1.00829 D23 -3.05761 0.00029 0.00000 0.01585 0.01581 -3.04180 D24 0.93760 0.00014 0.00000 0.02536 0.02653 0.96413 D25 3.09145 0.00002 0.00000 0.01994 0.02007 3.11151 D26 3.09210 0.00004 0.00000 0.01955 0.01944 3.11154 D27 -1.03724 -0.00008 0.00000 0.01414 0.01297 -1.02426 D28 -0.60524 -0.00011 0.00000 -0.00838 -0.00770 -0.61294 D29 -2.17907 0.00042 0.00000 0.02070 0.01929 -2.15978 D30 1.68348 -0.00154 0.00000 -0.05290 -0.05362 1.62986 D31 1.25717 -0.00114 0.00000 -0.04493 -0.04388 1.21330 D32 -0.18978 -0.00148 0.00000 -0.06686 -0.06621 -0.25599 D33 -2.94651 0.00177 0.00000 0.06608 0.06571 -2.88080 D34 -1.28021 0.00101 0.00000 0.04440 0.04314 -1.23707 D35 -1.70652 0.00142 0.00000 0.05237 0.05288 -1.65363 D36 3.12972 0.00107 0.00000 0.03044 0.03055 -3.12292 D37 0.37299 0.00432 0.00000 0.16338 0.16247 0.53546 D38 -1.65812 -0.00006 0.00000 0.03389 0.03411 -1.62402 D39 0.12353 0.00434 0.00000 0.12193 0.12131 0.24484 D40 2.91274 -0.00165 0.00000 -0.02914 -0.02838 2.88436 D41 1.30708 -0.00272 0.00000 -0.06368 -0.06354 1.24354 D42 3.08873 0.00168 0.00000 0.02435 0.02366 3.11239 D43 -0.40524 -0.00431 0.00000 -0.12671 -0.12603 -0.53127 Item Value Threshold Converged? Maximum Force 0.011680 0.000450 NO RMS Force 0.003018 0.000300 NO Maximum Displacement 0.084254 0.001800 NO RMS Displacement 0.025426 0.001200 NO Predicted change in Energy=-6.286631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723102 0.112379 -1.237878 2 1 0 1.793864 0.182606 -1.304930 3 6 0 -0.001681 1.265565 -0.966771 4 1 0 0.474435 2.223510 -1.053328 5 1 0 -1.060736 1.267987 -1.129484 6 6 0 0.145494 -1.136246 -1.101464 7 1 0 0.728239 -2.017362 -1.299063 8 1 0 -0.906826 -1.249390 -1.274164 9 6 0 -0.722933 -0.115053 1.237805 10 1 0 -1.794278 -0.175016 1.305613 11 6 0 -0.008345 -1.265719 0.960847 12 1 0 -0.486112 -2.224188 1.051176 13 1 0 1.051094 -1.278293 1.126073 14 6 0 -0.135502 1.136551 1.107485 15 1 0 -0.716674 2.017664 1.301709 16 1 0 0.917488 1.240240 1.276438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075155 0.000000 3 C 1.388757 2.123943 0.000000 4 H 2.133722 2.443253 1.073236 0.000000 5 H 2.128205 3.059015 1.071485 1.809855 0.000000 6 C 1.382500 2.120823 2.410084 3.376164 2.690003 7 H 2.130626 2.444473 3.379470 4.255561 3.744691 8 H 2.124241 3.057006 2.690498 3.744020 2.526224 9 C 2.876064 3.590037 2.699346 3.485952 2.762421 10 H 3.590145 4.451695 3.233019 4.057659 2.924046 11 C 2.696026 3.237182 3.181691 4.057672 3.449156 12 H 3.487336 4.067208 4.060193 5.013343 4.157014 13 H 2.762211 2.931844 3.458258 4.164727 4.003862 14 C 2.699417 3.232988 2.082568 2.494517 2.424328 15 H 3.486053 4.057685 2.494569 2.647134 2.567313 16 H 2.762542 2.924053 2.424356 2.567280 3.114900 6 7 8 9 10 6 C 0.000000 7 H 1.074710 0.000000 8 H 1.072383 1.806610 0.000000 9 C 2.696142 3.487173 2.762340 0.000000 10 H 3.237391 4.067145 2.932081 1.075162 0.000000 11 C 2.072090 2.492933 2.408902 1.382524 2.120861 12 H 2.493272 2.653498 2.556255 2.130578 2.444410 13 H 2.408778 2.555728 3.097648 2.124330 3.057057 14 C 3.181827 4.060135 3.458310 1.388731 2.123913 15 H 4.057799 5.013305 4.164724 2.133684 2.443173 16 H 3.449360 4.157042 4.003992 2.128214 3.058999 11 12 13 14 15 11 C 0.000000 12 H 1.074748 0.000000 13 H 1.072320 1.806469 0.000000 14 C 2.410099 3.379448 2.690692 0.000000 15 H 3.376170 4.255495 3.744220 1.073240 0.000000 16 H 2.690092 3.744743 2.526553 1.071486 1.809837 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 1.408070 -0.000277 0.292039 2 1 0 1.816217 0.005009 1.286698 3 6 0 1.006154 1.205997 -0.266543 4 1 0 1.309038 2.128715 0.190281 5 1 0 0.824286 1.259126 -1.321144 6 6 0 1.004605 -1.204059 -0.255161 7 1 0 1.311857 -2.126829 0.202108 8 1 0 0.825867 -1.267076 -1.310664 9 6 0 -1.408067 -0.001213 -0.292011 10 1 0 -1.816363 0.003807 -1.286618 11 6 0 -1.003667 -1.204735 0.255135 12 1 0 -1.310680 -2.127663 -0.202063 13 1 0 -0.824796 -1.267859 1.310545 14 6 0 -1.007029 1.205334 0.266546 15 1 0 -1.310592 2.127815 -0.190315 16 1 0 -0.825228 1.258672 1.321148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5879929 3.9419800 2.4435586 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 230.9278873105 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optnof2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000022 -0.002177 -0.000233 Ang= -0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724521. 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) = -231.618380761 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 -0.002438356 0.005402442 -0.007318637 2 1 0.000299821 -0.000135309 0.001627010 3 6 0.004092885 -0.005165948 0.007249772 4 1 -0.000036646 0.001311029 -0.001347629 5 1 -0.000944838 0.000965311 -0.001429223 6 6 -0.000459752 -0.001904082 0.005981202 7 1 0.000069781 -0.000204934 -0.000619566 8 1 -0.000381233 -0.000394822 -0.001755109 9 6 0.001875666 0.004726680 0.007915935 10 1 -0.000286521 0.000015466 -0.001636363 11 6 0.000547962 -0.001161448 -0.006123184 12 1 -0.000037784 -0.000264499 0.000557858 13 1 0.000482195 -0.000522794 0.001711495 14 6 -0.003518670 -0.004696577 -0.007834667 15 1 -0.000102961 0.001140822 0.001488869 16 1 0.000838452 0.000888664 0.001532239 ------------------------------------------------------------------- Cartesian Forces: Max 0.007915935 RMS 0.003148105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003009921 RMS 0.000866951 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05225 0.00651 0.01211 0.01265 0.01412 Eigenvalues --- 0.01703 0.02094 0.02480 0.02697 0.03120 Eigenvalues --- 0.03230 0.03539 0.04047 0.04506 0.05312 Eigenvalues --- 0.06199 0.06247 0.06691 0.06840 0.07123 Eigenvalues --- 0.07422 0.08067 0.10233 0.12173 0.14517 Eigenvalues --- 0.14754 0.14995 0.16831 0.32466 0.32931 Eigenvalues --- 0.37138 0.37476 0.38992 0.39184 0.39450 Eigenvalues --- 0.39694 0.50272 0.50546 0.51433 0.51653 Eigenvalues --- 0.64413 0.65117 Eigenvectors required to have negative eigenvalues: R6 R9 A17 A25 R14 1 0.57373 -0.42765 0.17377 0.17375 -0.15070 R2 D33 D8 D37 D12 1 -0.15037 0.13413 0.13370 0.13259 0.13232 RFO step: Lambda0=1.117696983D-05 Lambda=-1.83860552D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01333378 RMS(Int)= 0.00050835 Iteration 2 RMS(Cart)= 0.00035869 RMS(Int)= 0.00039520 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00039520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03175 0.00019 0.00000 0.00087 0.00087 2.03262 R2 2.62437 -0.00301 0.00000 -0.00365 -0.00365 2.62072 R3 2.61255 0.00255 0.00000 0.01230 0.01231 2.62485 R4 2.02812 0.00126 0.00000 0.00606 0.00606 2.03418 R5 2.02481 0.00115 0.00000 0.00543 0.00543 2.03024 R6 3.93548 -0.00181 0.00000 -0.11755 -0.11749 3.81799 R7 2.03091 0.00035 0.00000 0.00223 0.00224 2.03315 R8 2.02651 0.00030 0.00000 0.00314 0.00318 2.02969 R9 3.91568 -0.00120 0.00000 -0.09514 -0.09514 3.82054 R10 4.55193 0.00044 0.00000 -0.03160 -0.03165 4.52028 R11 4.55216 0.00043 0.00000 -0.03184 -0.03188 4.52028 R12 2.03176 0.00018 0.00000 0.00085 0.00085 2.03261 R13 2.61259 0.00251 0.00000 0.01222 0.01223 2.62482 R14 2.62432 -0.00299 0.00000 -0.00358 -0.00359 2.62074 R15 2.03098 0.00031 0.00000 0.00211 0.00212 2.03309 R16 2.02639 0.00036 0.00000 0.00331 0.00337 2.02976 R17 2.02813 0.00126 0.00000 0.00605 0.00605 2.03418 R18 2.02482 0.00115 0.00000 0.00543 0.00543 2.03024 A1 2.06883 0.00004 0.00000 -0.00236 -0.00312 2.06571 A2 2.07286 -0.00026 0.00000 -0.00837 -0.00902 2.06385 A3 2.10907 -0.00007 0.00000 -0.00707 -0.00818 2.10089 A4 2.08737 -0.00025 0.00000 -0.00873 -0.00962 2.07774 A5 2.08067 -0.00005 0.00000 -0.00657 -0.00775 2.07293 A6 1.74826 0.00098 0.00000 0.02900 0.02917 1.77743 A7 2.00889 -0.00051 0.00000 -0.02023 -0.02104 1.98785 A8 1.73567 0.00067 0.00000 0.02021 0.02014 1.75581 A9 1.65879 -0.00001 0.00000 0.02369 0.02371 1.68250 A10 2.08953 0.00001 0.00000 -0.01160 -0.01207 2.07746 A11 2.08218 -0.00021 0.00000 -0.00735 -0.00828 2.07390 A12 1.75754 -0.00001 0.00000 0.01987 0.01985 1.77738 A13 1.55823 0.00018 0.00000 0.02067 0.02083 1.57906 A14 1.99982 -0.00029 0.00000 -0.01191 -0.01265 1.98717 A15 1.74368 0.00026 0.00000 0.01283 0.01291 1.75659 A16 1.48853 0.00009 0.00000 0.00609 0.00614 1.49467 A17 2.10788 0.00076 0.00000 0.03192 0.03181 2.13968 A18 2.07288 -0.00026 0.00000 -0.00832 -0.00897 2.06391 A19 2.06881 0.00005 0.00000 -0.00230 -0.00307 2.06574 A20 2.10910 -0.00008 0.00000 -0.00723 -0.00836 2.10074 A21 1.75763 0.00001 0.00000 0.02008 0.02008 1.77771 A22 1.74404 0.00019 0.00000 0.01191 0.01193 1.75597 A23 1.55824 0.00016 0.00000 0.02082 0.02096 1.57919 A24 1.48892 0.00010 0.00000 0.00536 0.00541 1.49434 A25 2.10778 0.00073 0.00000 0.03200 0.03187 2.13965 A26 2.08937 0.00010 0.00000 -0.01117 -0.01158 2.07779 A27 2.08238 -0.00011 0.00000 -0.00732 -0.00816 2.07421 A28 1.99961 -0.00046 0.00000 -0.01209 -0.01293 1.98668 A29 1.74821 0.00097 0.00000 0.02899 0.02915 1.77735 A30 1.73573 0.00066 0.00000 0.02016 0.02009 1.75581 A31 1.65882 0.00000 0.00000 0.02367 0.02369 1.68251 A32 2.08734 -0.00025 0.00000 -0.00867 -0.00956 2.07778 A33 2.08073 -0.00005 0.00000 -0.00662 -0.00780 2.07293 A34 2.00885 -0.00050 0.00000 -0.02019 -0.02101 1.98784 D1 0.24501 0.00139 0.00000 0.06869 0.06851 0.31352 D2 2.88457 -0.00053 0.00000 -0.01508 -0.01481 2.86976 D3 -1.62382 0.00004 0.00000 0.02864 0.02874 -1.59508 D4 3.11248 0.00013 0.00000 -0.00620 -0.00639 3.10609 D5 -0.53115 -0.00179 0.00000 -0.08996 -0.08970 -0.62085 D6 1.24364 -0.00122 0.00000 -0.04624 -0.04615 1.19749 D7 -0.25567 -0.00093 0.00000 -0.05616 -0.05583 -0.31150 D8 -2.88091 0.00023 0.00000 0.01341 0.01337 -2.86754 D9 1.62975 -0.00062 0.00000 -0.03188 -0.03184 1.59791 D10 1.21314 -0.00072 0.00000 -0.03642 -0.03634 1.17680 D11 -3.12251 0.00029 0.00000 0.01797 0.01808 -3.10443 D12 0.53543 0.00145 0.00000 0.08754 0.08728 0.62271 D13 -1.23710 0.00060 0.00000 0.04225 0.04207 -1.19503 D14 -1.65370 0.00050 0.00000 0.03772 0.03757 -1.61613 D15 -0.97902 0.00011 0.00000 0.01361 0.01377 -0.96526 D16 -3.11847 -0.00014 0.00000 0.00734 0.00732 -3.11115 D17 1.13121 0.00026 0.00000 0.01903 0.01924 1.15045 D18 -3.11850 -0.00014 0.00000 0.00738 0.00736 -3.11114 D19 1.02524 -0.00040 0.00000 0.00111 0.00092 1.02615 D20 -1.00827 0.00000 0.00000 0.01280 0.01284 -0.99543 D21 1.13116 0.00026 0.00000 0.01910 0.01931 1.15046 D22 -1.00829 0.00001 0.00000 0.01283 0.01286 -0.99543 D23 -3.04180 0.00041 0.00000 0.02452 0.02478 -3.01702 D24 0.96413 -0.00039 0.00000 -0.00504 -0.00504 0.95909 D25 3.11151 -0.00022 0.00000 -0.00630 -0.00633 3.10519 D26 3.11154 -0.00030 0.00000 -0.00652 -0.00659 3.10495 D27 -1.02426 -0.00012 0.00000 -0.00778 -0.00788 -1.03215 D28 -0.61294 -0.00021 0.00000 -0.00987 -0.00996 -0.62291 D29 -2.15978 -0.00025 0.00000 -0.01419 -0.01437 -2.17415 D30 1.62986 -0.00064 0.00000 -0.03223 -0.03221 1.59765 D31 1.21330 -0.00071 0.00000 -0.03674 -0.03665 1.17664 D32 -0.25599 -0.00091 0.00000 -0.05567 -0.05535 -0.31135 D33 -2.88080 0.00024 0.00000 0.01331 0.01329 -2.86751 D34 -1.23707 0.00058 0.00000 0.04218 0.04199 -1.19508 D35 -1.65363 0.00051 0.00000 0.03768 0.03754 -1.61609 D36 -3.12292 0.00031 0.00000 0.01874 0.01884 -3.10408 D37 0.53546 0.00146 0.00000 0.08772 0.08748 0.62294 D38 -1.62402 0.00005 0.00000 0.02888 0.02898 -1.59504 D39 0.24484 0.00139 0.00000 0.06887 0.06869 0.31353 D40 2.88436 -0.00052 0.00000 -0.01480 -0.01453 2.86983 D41 1.24354 -0.00122 0.00000 -0.04629 -0.04620 1.19734 D42 3.11239 0.00013 0.00000 -0.00630 -0.00649 3.10591 D43 -0.53127 -0.00178 0.00000 -0.08997 -0.08970 -0.62098 Item Value Threshold Converged? Maximum Force 0.003010 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.059037 0.001800 NO RMS Displacement 0.013353 0.001200 NO Predicted change in Energy=-1.009739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714416 0.114276 -1.244653 2 1 0 1.786854 0.178955 -1.296085 3 6 0 -0.000595 1.261697 -0.935681 4 1 0 0.477630 2.220140 -1.042532 5 1 0 -1.057781 1.279188 -1.126198 6 6 0 0.138638 -1.138577 -1.076736 7 1 0 0.724565 -2.015307 -1.290251 8 1 0 -0.909942 -1.257599 -1.276579 9 6 0 -0.714612 -0.112869 1.245000 10 1 0 -1.787099 -0.176667 1.296415 11 6 0 -0.001509 -1.264150 0.936229 12 1 0 -0.482484 -2.220687 1.042018 13 1 0 1.055137 -1.286207 1.127814 14 6 0 -0.136375 1.136318 1.076244 15 1 0 -0.719462 2.015419 1.290537 16 1 0 0.913250 1.251303 1.274521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075617 0.000000 3 C 1.386824 2.120660 0.000000 4 H 2.128751 2.438195 1.076442 0.000000 5 H 2.124084 3.054722 1.074358 1.802742 0.000000 6 C 1.389012 2.121466 2.408443 3.375953 2.698046 7 H 2.130095 2.437883 3.374957 4.249865 3.749316 8 H 2.126404 3.055613 2.699995 3.751639 2.545537 9 C 2.879598 3.577654 2.674812 3.478099 2.770950 10 H 3.577604 4.429522 3.200428 4.042815 2.918985 11 C 2.677471 3.203751 3.143875 4.035510 3.440622 12 H 3.480443 4.046591 4.033672 4.998810 4.157072 13 H 2.775976 2.925303 3.444473 4.163938 4.015749 14 C 2.674879 3.200515 2.020395 2.457820 2.391684 15 H 3.478151 4.042874 2.457826 2.630237 2.548942 16 H 2.771029 2.919097 2.391696 2.548949 3.106315 6 7 8 9 10 6 C 0.000000 7 H 1.075898 0.000000 8 H 1.074068 1.801644 0.000000 9 C 2.677792 3.481091 2.776134 0.000000 10 H 3.203994 4.047209 2.925426 1.075613 0.000000 11 C 2.021741 2.459397 2.392031 1.388994 2.121482 12 H 2.458836 2.634127 2.546792 2.130254 2.438187 13 H 2.392030 2.547136 3.105392 2.126609 3.055783 14 C 3.144217 4.034137 3.444564 1.386833 2.120683 15 H 4.035840 4.999243 4.164014 2.128780 2.438262 16 H 3.440924 4.157451 4.015810 2.124094 3.054745 11 12 13 14 15 11 C 0.000000 12 H 1.075868 0.000000 13 H 1.074101 1.801358 0.000000 14 C 2.408328 3.374974 2.700183 0.000000 15 H 3.375879 4.250001 3.751854 1.076443 0.000000 16 H 2.697912 3.749246 2.545705 1.074359 1.802741 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 1.412589 0.003648 0.278285 2 1 0 1.808524 0.004742 1.278379 3 6 0 0.974665 1.205241 -0.258071 4 1 0 1.297335 2.127585 0.193476 5 1 0 0.818115 1.271458 -1.318897 6 6 0 0.979887 -1.203195 -0.256178 7 1 0 1.305829 -2.122268 0.198379 8 1 0 0.825084 -1.274069 -1.316666 9 6 0 -1.412702 -0.000864 -0.278310 10 1 0 -1.808573 -0.001077 -1.278424 11 6 0 -0.975855 -1.206184 0.256172 12 1 0 -1.298263 -2.126534 -0.198252 13 1 0 -0.820815 -1.276861 1.316671 14 6 0 -0.978684 1.202141 0.258081 15 1 0 -1.304283 2.123460 -0.193455 16 1 0 -0.822357 1.268842 1.318911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6026471 4.0314009 2.4745000 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 231.8784106080 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optnof2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000006 -0.002373 -0.000643 Ang= 0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724635. 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) = -231.619304207 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0016 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 0.000656258 -0.001447017 -0.000653705 2 1 0.000136340 0.000057550 0.000213725 3 6 -0.000718308 0.002067875 -0.000141763 4 1 -0.000272351 -0.000235844 0.000109807 5 1 0.000101252 0.000294932 0.000072154 6 6 -0.000029316 -0.000502461 0.000351701 7 1 -0.000015096 -0.000090413 0.000025038 8 1 -0.000088961 -0.000111948 -0.000089587 9 6 -0.000461194 -0.001582515 0.000452063 10 1 -0.000143672 0.000063276 -0.000206217 11 6 0.000143626 -0.000569955 -0.000428347 12 1 -0.000029077 -0.000084837 0.000006113 13 1 0.000081327 -0.000057815 0.000077781 14 6 0.000478378 0.002102069 0.000384379 15 1 0.000296547 -0.000190090 -0.000134040 16 1 -0.000135754 0.000287193 -0.000039102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002102069 RMS 0.000596375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002191654 RMS 0.000356981 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05210 0.00650 0.01209 0.01316 0.01391 Eigenvalues --- 0.01737 0.02090 0.02472 0.02705 0.03106 Eigenvalues --- 0.03220 0.03524 0.04029 0.04468 0.05295 Eigenvalues --- 0.06179 0.06234 0.06668 0.06816 0.07093 Eigenvalues --- 0.07397 0.08023 0.10192 0.12080 0.14237 Eigenvalues --- 0.14484 0.14927 0.16715 0.32595 0.32856 Eigenvalues --- 0.37059 0.37451 0.38991 0.39169 0.39439 Eigenvalues --- 0.39687 0.50273 0.50546 0.51437 0.51652 Eigenvalues --- 0.64392 0.65159 Eigenvectors required to have negative eigenvalues: R6 R9 A17 A25 R14 1 -0.57686 0.42638 -0.17302 -0.17283 0.15174 R2 D33 D8 D37 D12 1 0.15137 -0.13350 -0.13285 -0.13007 -0.12953 RFO step: Lambda0=2.617745842D-07 Lambda=-4.48730800D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332665 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03262 0.00013 0.00000 0.00040 0.00040 2.03303 R2 2.62072 0.00219 0.00000 0.00601 0.00601 2.62673 R3 2.62485 0.00070 0.00000 0.00026 0.00026 2.62511 R4 2.03418 -0.00034 0.00000 -0.00054 -0.00054 2.03364 R5 2.03024 -0.00011 0.00000 -0.00008 -0.00008 2.03016 R6 3.81799 0.00028 0.00000 -0.00057 -0.00057 3.81743 R7 2.03315 0.00006 0.00000 0.00021 0.00021 2.03336 R8 2.02969 0.00009 0.00000 0.00040 0.00040 2.03009 R9 3.82054 -0.00013 0.00000 -0.00340 -0.00340 3.81714 R10 4.52028 -0.00001 0.00000 0.00088 0.00088 4.52116 R11 4.52028 -0.00001 0.00000 0.00092 0.00093 4.52121 R12 2.03261 0.00013 0.00000 0.00042 0.00042 2.03303 R13 2.62482 0.00069 0.00000 0.00028 0.00028 2.62510 R14 2.62074 0.00219 0.00000 0.00598 0.00598 2.62672 R15 2.03309 0.00009 0.00000 0.00026 0.00026 2.03336 R16 2.02976 0.00007 0.00000 0.00034 0.00034 2.03009 R17 2.03418 -0.00034 0.00000 -0.00054 -0.00054 2.03364 R18 2.03024 -0.00011 0.00000 -0.00008 -0.00008 2.03016 A1 2.06571 -0.00020 0.00000 -0.00348 -0.00348 2.06222 A2 2.06385 -0.00005 0.00000 -0.00098 -0.00098 2.06286 A3 2.10089 0.00026 0.00000 0.00262 0.00262 2.10352 A4 2.07774 0.00027 0.00000 -0.00093 -0.00094 2.07681 A5 2.07293 -0.00001 0.00000 0.00247 0.00247 2.07540 A6 1.77743 -0.00025 0.00000 -0.00030 -0.00030 1.77713 A7 1.98785 -0.00016 0.00000 -0.00177 -0.00177 1.98608 A8 1.75581 -0.00006 0.00000 0.00004 0.00004 1.75585 A9 1.68250 0.00013 0.00000 0.00071 0.00071 1.68321 A10 2.07746 0.00008 0.00000 -0.00044 -0.00044 2.07703 A11 2.07390 -0.00003 0.00000 0.00078 0.00078 2.07468 A12 1.77738 0.00008 0.00000 0.00039 0.00038 1.77777 A13 1.57906 0.00011 0.00000 0.00105 0.00105 1.58011 A14 1.98717 -0.00008 0.00000 -0.00074 -0.00074 1.98643 A15 1.75659 -0.00007 0.00000 -0.00185 -0.00185 1.75474 A16 1.49467 -0.00008 0.00000 -0.00260 -0.00260 1.49206 A17 2.13968 0.00004 0.00000 0.00184 0.00183 2.14152 A18 2.06391 -0.00006 0.00000 -0.00103 -0.00103 2.06287 A19 2.06574 -0.00021 0.00000 -0.00353 -0.00353 2.06221 A20 2.10074 0.00028 0.00000 0.00281 0.00281 2.10355 A21 1.77771 0.00005 0.00000 -0.00001 -0.00001 1.77770 A22 1.75597 -0.00003 0.00000 -0.00102 -0.00102 1.75495 A23 1.57919 0.00010 0.00000 0.00086 0.00086 1.58006 A24 1.49434 -0.00006 0.00000 -0.00208 -0.00208 1.49226 A25 2.13965 0.00005 0.00000 0.00184 0.00183 2.14148 A26 2.07779 0.00007 0.00000 -0.00080 -0.00080 2.07699 A27 2.07421 -0.00006 0.00000 0.00047 0.00046 2.07468 A28 1.98668 -0.00004 0.00000 -0.00027 -0.00027 1.98641 A29 1.77735 -0.00024 0.00000 -0.00019 -0.00019 1.77716 A30 1.75581 -0.00007 0.00000 0.00005 0.00005 1.75587 A31 1.68251 0.00013 0.00000 0.00067 0.00067 1.68318 A32 2.07778 0.00027 0.00000 -0.00100 -0.00100 2.07678 A33 2.07293 -0.00001 0.00000 0.00248 0.00248 2.07541 A34 1.98784 -0.00016 0.00000 -0.00176 -0.00176 1.98609 D1 0.31352 -0.00001 0.00000 0.00342 0.00341 0.31693 D2 2.86976 0.00012 0.00000 0.00241 0.00241 2.87217 D3 -1.59508 0.00012 0.00000 0.00396 0.00395 -1.59112 D4 3.10609 -0.00002 0.00000 -0.00265 -0.00265 3.10344 D5 -0.62085 0.00011 0.00000 -0.00365 -0.00365 -0.62450 D6 1.19749 0.00011 0.00000 -0.00211 -0.00211 1.19538 D7 -0.31150 -0.00005 0.00000 -0.00406 -0.00406 -0.31556 D8 -2.86754 0.00003 0.00000 -0.00309 -0.00310 -2.87064 D9 1.59791 -0.00004 0.00000 -0.00624 -0.00624 1.59166 D10 1.17680 -0.00008 0.00000 -0.00644 -0.00644 1.17036 D11 -3.10443 -0.00001 0.00000 0.00249 0.00249 -3.10194 D12 0.62271 0.00007 0.00000 0.00346 0.00346 0.62616 D13 -1.19503 0.00000 0.00000 0.00031 0.00031 -1.19472 D14 -1.61613 -0.00004 0.00000 0.00011 0.00011 -1.61602 D15 -0.96526 0.00029 0.00000 0.00549 0.00549 -0.95977 D16 -3.11115 0.00011 0.00000 0.00662 0.00662 -3.10453 D17 1.15045 0.00025 0.00000 0.00826 0.00826 1.15871 D18 -3.11114 0.00011 0.00000 0.00660 0.00659 -3.10455 D19 1.02615 -0.00007 0.00000 0.00773 0.00773 1.03388 D20 -0.99543 0.00007 0.00000 0.00937 0.00937 -0.98607 D21 1.15046 0.00025 0.00000 0.00824 0.00824 1.15870 D22 -0.99543 0.00007 0.00000 0.00937 0.00937 -0.98606 D23 -3.01702 0.00022 0.00000 0.01101 0.01101 -3.00601 D24 0.95909 -0.00015 0.00000 -0.00043 -0.00043 0.95866 D25 3.10519 -0.00007 0.00000 -0.00168 -0.00168 3.10351 D26 3.10495 -0.00006 0.00000 -0.00145 -0.00145 3.10350 D27 -1.03215 0.00002 0.00000 -0.00270 -0.00270 -1.03485 D28 -0.62291 -0.00003 0.00000 -0.00030 -0.00030 -0.62321 D29 -2.17415 -0.00004 0.00000 -0.00263 -0.00264 -2.17679 D30 1.59765 -0.00002 0.00000 -0.00588 -0.00589 1.59176 D31 1.17664 -0.00007 0.00000 -0.00617 -0.00617 1.17047 D32 -0.31135 -0.00005 0.00000 -0.00430 -0.00431 -0.31565 D33 -2.86751 0.00003 0.00000 -0.00310 -0.00310 -2.87061 D34 -1.19508 0.00001 0.00000 0.00039 0.00038 -1.19470 D35 -1.61609 -0.00004 0.00000 0.00009 0.00009 -1.61600 D36 -3.10408 -0.00002 0.00000 0.00196 0.00196 -3.10212 D37 0.62294 0.00007 0.00000 0.00317 0.00317 0.62611 D38 -1.59504 0.00012 0.00000 0.00387 0.00386 -1.59117 D39 0.31353 -0.00001 0.00000 0.00338 0.00338 0.31691 D40 2.86983 0.00012 0.00000 0.00230 0.00230 2.87213 D41 1.19734 0.00012 0.00000 -0.00192 -0.00192 1.19542 D42 3.10591 -0.00002 0.00000 -0.00240 -0.00240 3.10351 D43 -0.62098 0.00011 0.00000 -0.00348 -0.00348 -0.62446 Item Value Threshold Converged? Maximum Force 0.002192 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.016134 0.001800 NO RMS Displacement 0.003327 0.001200 NO Predicted change in Energy=-2.233282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712265 0.112375 -1.245432 2 1 0 1.785110 0.176955 -1.292819 3 6 0 -0.001136 1.264372 -0.935467 4 1 0 0.480519 2.220773 -1.042330 5 1 0 -1.058175 1.287726 -1.125940 6 6 0 0.137046 -1.140695 -1.076083 7 1 0 0.723889 -2.017198 -1.288570 8 1 0 -0.911399 -1.261537 -1.276671 9 6 0 -0.712139 -0.114775 1.245364 10 1 0 -1.785048 -0.178238 1.292880 11 6 0 0.000339 -1.266277 0.935311 12 1 0 -0.481875 -2.222389 1.040711 13 1 0 1.057039 -1.289919 1.127408 14 6 0 -0.136096 1.138883 1.076204 15 1 0 -0.722423 2.015495 1.290410 16 1 0 0.912716 1.259683 1.275087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075832 0.000000 3 C 1.390006 2.121522 0.000000 4 H 2.130798 2.437601 1.076157 0.000000 5 H 2.128423 3.057111 1.074316 1.801429 0.000000 6 C 1.389150 2.121153 2.413134 3.379139 2.707077 7 H 2.130041 2.437317 3.379208 4.252089 3.758287 8 H 2.127180 3.056253 2.706513 3.757504 2.557929 9 C 2.878296 3.572638 2.676490 3.480052 2.776659 10 H 3.572682 4.422447 3.198280 4.042431 2.920288 11 C 2.676408 3.198889 3.147062 4.037469 3.448498 12 H 3.479015 4.042455 4.036570 5.000696 4.165022 13 H 2.777709 2.922209 3.449578 4.167145 4.024420 14 C 2.676458 3.198220 2.020095 2.457415 2.392033 15 H 3.480042 4.042404 2.457431 2.632657 2.545805 16 H 2.776601 2.920191 2.392007 2.545764 3.106466 6 7 8 9 10 6 C 0.000000 7 H 1.076008 0.000000 8 H 1.074279 1.801481 0.000000 9 C 2.676331 3.478823 2.777666 0.000000 10 H 3.198868 4.042328 2.922223 1.075834 0.000000 11 C 2.019942 2.456227 2.392520 1.389142 2.121154 12 H 2.456409 2.630878 2.545189 2.130010 2.437295 13 H 2.392494 2.544970 3.107274 2.127173 3.056252 14 C 3.146970 4.036406 3.449511 1.389999 2.121508 15 H 4.037389 5.000557 4.167080 2.130772 2.437549 16 H 3.448402 4.164845 4.024352 2.128420 3.057100 11 12 13 14 15 11 C 0.000000 12 H 1.076007 0.000000 13 H 1.074279 1.801465 0.000000 14 C 2.413143 3.379197 2.706523 0.000000 15 H 3.379129 4.252044 3.757501 1.076157 0.000000 16 H 2.707093 3.758276 2.557949 1.074316 1.801435 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 1.412112 -0.000932 0.277713 2 1 0 1.803085 -0.000588 1.279987 3 6 0 0.977393 1.206140 -0.257184 4 1 0 1.302448 2.125546 0.197947 5 1 0 0.822765 1.278539 -1.317846 6 6 0 0.976270 -1.206994 -0.256325 7 1 0 1.298975 -2.126541 0.199841 8 1 0 0.823265 -1.279390 -1.317185 9 6 0 -1.412087 0.000500 -0.277707 10 1 0 -1.803118 0.001281 -1.279961 11 6 0 -0.977540 -1.206030 0.256305 12 1 0 -1.301370 -2.125204 -0.199815 13 1 0 -0.824577 -1.278602 1.317158 14 6 0 -0.976117 1.207112 0.257192 15 1 0 -1.300274 2.126840 -0.197930 16 1 0 -0.821387 1.279345 1.317849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5880471 4.0353697 2.4715887 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 231.7441274925 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optnof2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000005 0.000277 0.001075 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619320978 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 -0.000240351 0.000509575 0.000036585 2 1 0.000012903 -0.000001987 -0.000037079 3 6 0.000252159 -0.000365679 0.000048889 4 1 -0.000019206 -0.000116662 0.000038084 5 1 0.000071098 -0.000084117 -0.000070452 6 6 0.000013773 0.000044292 -0.000143919 7 1 0.000000158 0.000016226 -0.000023936 8 1 0.000010720 -0.000003102 0.000079253 9 6 0.000174118 0.000540802 0.000035322 10 1 -0.000010630 -0.000009647 0.000035830 11 6 -0.000014746 0.000035566 0.000153628 12 1 -0.000003029 0.000010573 0.000010181 13 1 -0.000009830 0.000006898 -0.000078649 14 6 -0.000209965 -0.000377674 -0.000092178 15 1 0.000033872 -0.000106252 -0.000052881 16 1 -0.000061044 -0.000098814 0.000061323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540802 RMS 0.000155959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596906 RMS 0.000097374 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05209 0.00226 0.01161 0.01209 0.01347 Eigenvalues --- 0.01746 0.02090 0.02472 0.02727 0.03106 Eigenvalues --- 0.03220 0.03524 0.04084 0.04468 0.05312 Eigenvalues --- 0.06179 0.06234 0.06702 0.06837 0.07093 Eigenvalues --- 0.07403 0.08022 0.10189 0.12073 0.14290 Eigenvalues --- 0.14469 0.14964 0.16713 0.32797 0.34184 Eigenvalues --- 0.37159 0.37450 0.38990 0.39174 0.39441 Eigenvalues --- 0.39686 0.50280 0.50546 0.51456 0.51652 Eigenvalues --- 0.64392 0.65424 Eigenvectors required to have negative eigenvalues: R6 R9 A17 A25 R14 1 -0.57712 0.42565 -0.17245 -0.17227 0.15418 R2 D33 D8 D37 D12 1 0.15380 -0.13254 -0.13193 -0.12988 -0.12936 RFO step: Lambda0=1.370556103D-09 Lambda=-4.03650048D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247788 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00001 0.00000 0.00011 0.00011 2.03313 R2 2.62673 -0.00060 0.00000 -0.00189 -0.00189 2.62484 R3 2.62511 -0.00004 0.00000 0.00028 0.00028 2.62539 R4 2.03364 -0.00012 0.00000 -0.00027 -0.00027 2.03337 R5 2.03016 -0.00006 0.00000 -0.00013 -0.00013 2.03003 R6 3.81743 -0.00006 0.00000 -0.00040 -0.00040 3.81702 R7 2.03336 -0.00001 0.00000 0.00000 0.00000 2.03336 R8 2.03009 -0.00002 0.00000 -0.00002 -0.00002 2.03008 R9 3.81714 0.00011 0.00000 0.00022 0.00022 3.81735 R10 4.52116 0.00001 0.00000 -0.00062 -0.00062 4.52053 R11 4.52121 0.00001 0.00000 -0.00065 -0.00065 4.52056 R12 2.03303 0.00001 0.00000 0.00010 0.00010 2.03313 R13 2.62510 -0.00003 0.00000 0.00030 0.00030 2.62540 R14 2.62672 -0.00059 0.00000 -0.00187 -0.00187 2.62484 R15 2.03336 -0.00001 0.00000 0.00000 0.00000 2.03336 R16 2.03009 -0.00002 0.00000 -0.00002 -0.00002 2.03007 R17 2.03364 -0.00012 0.00000 -0.00027 -0.00027 2.03337 R18 2.03016 -0.00006 0.00000 -0.00013 -0.00013 2.03003 A1 2.06222 0.00005 0.00000 0.00023 0.00023 2.06245 A2 2.06286 0.00000 0.00000 -0.00069 -0.00069 2.06217 A3 2.10352 -0.00006 0.00000 -0.00009 -0.00009 2.10343 A4 2.07681 -0.00006 0.00000 -0.00070 -0.00070 2.07611 A5 2.07540 -0.00003 0.00000 -0.00032 -0.00032 2.07508 A6 1.77713 0.00010 0.00000 0.00164 0.00164 1.77877 A7 1.98608 0.00005 0.00000 0.00036 0.00036 1.98643 A8 1.75585 -0.00001 0.00000 -0.00087 -0.00087 1.75498 A9 1.68321 -0.00002 0.00000 0.00037 0.00037 1.68358 A10 2.07703 -0.00002 0.00000 -0.00022 -0.00022 2.07680 A11 2.07468 0.00004 0.00000 0.00055 0.00055 2.07523 A12 1.77777 -0.00003 0.00000 -0.00045 -0.00045 1.77731 A13 1.58011 -0.00003 0.00000 -0.00155 -0.00155 1.57855 A14 1.98643 0.00001 0.00000 0.00002 0.00002 1.98645 A15 1.75474 0.00003 0.00000 0.00035 0.00035 1.75509 A16 1.49206 0.00002 0.00000 0.00118 0.00118 1.49324 A17 2.14152 -0.00005 0.00000 -0.00023 -0.00023 2.14129 A18 2.06287 0.00000 0.00000 -0.00070 -0.00070 2.06217 A19 2.06221 0.00005 0.00000 0.00026 0.00026 2.06247 A20 2.10355 -0.00006 0.00000 -0.00013 -0.00013 2.10342 A21 1.77770 -0.00002 0.00000 -0.00037 -0.00037 1.77733 A22 1.75495 0.00001 0.00000 0.00014 0.00014 1.75509 A23 1.58006 -0.00002 0.00000 -0.00146 -0.00147 1.57859 A24 1.49226 0.00001 0.00000 0.00095 0.00095 1.49321 A25 2.14148 -0.00005 0.00000 -0.00021 -0.00021 2.14127 A26 2.07699 -0.00001 0.00000 -0.00024 -0.00024 2.07675 A27 2.07468 0.00005 0.00000 0.00049 0.00049 2.07517 A28 1.98641 0.00000 0.00000 0.00016 0.00016 1.98656 A29 1.77716 0.00010 0.00000 0.00159 0.00159 1.77875 A30 1.75587 -0.00001 0.00000 -0.00089 -0.00089 1.75497 A31 1.68318 -0.00002 0.00000 0.00041 0.00041 1.68359 A32 2.07678 -0.00005 0.00000 -0.00065 -0.00064 2.07613 A33 2.07541 -0.00003 0.00000 -0.00033 -0.00033 2.07508 A34 1.98609 0.00004 0.00000 0.00034 0.00033 1.98642 D1 0.31693 -0.00001 0.00000 -0.00114 -0.00114 0.31579 D2 2.87217 -0.00007 0.00000 -0.00223 -0.00223 2.86994 D3 -1.59112 -0.00004 0.00000 -0.00087 -0.00087 -1.59200 D4 3.10344 -0.00004 0.00000 -0.00300 -0.00300 3.10044 D5 -0.62450 -0.00009 0.00000 -0.00410 -0.00410 -0.62860 D6 1.19538 -0.00007 0.00000 -0.00274 -0.00274 1.19264 D7 -0.31556 -0.00001 0.00000 -0.00219 -0.00219 -0.31775 D8 -2.87064 -0.00006 0.00000 -0.00283 -0.00283 -2.87347 D9 1.59166 0.00000 0.00000 -0.00216 -0.00216 1.58951 D10 1.17036 0.00000 0.00000 -0.00170 -0.00169 1.16867 D11 -3.10194 0.00001 0.00000 -0.00050 -0.00050 -3.10244 D12 0.62616 -0.00005 0.00000 -0.00115 -0.00115 0.62502 D13 -1.19472 0.00002 0.00000 -0.00047 -0.00047 -1.19519 D14 -1.61602 0.00002 0.00000 -0.00001 -0.00001 -1.61603 D15 -0.95977 -0.00005 0.00000 0.00375 0.00375 -0.95602 D16 -3.10453 -0.00002 0.00000 0.00421 0.00421 -3.10032 D17 1.15871 -0.00006 0.00000 0.00394 0.00395 1.16265 D18 -3.10455 -0.00002 0.00000 0.00424 0.00424 -3.10031 D19 1.03388 0.00001 0.00000 0.00470 0.00470 1.03858 D20 -0.98607 -0.00003 0.00000 0.00444 0.00444 -0.98163 D21 1.15870 -0.00006 0.00000 0.00396 0.00396 1.16266 D22 -0.98606 -0.00003 0.00000 0.00442 0.00442 -0.98164 D23 -3.00601 -0.00007 0.00000 0.00416 0.00416 -3.00185 D24 0.95866 0.00003 0.00000 0.00301 0.00302 0.96168 D25 3.10351 0.00001 0.00000 0.00268 0.00268 3.10619 D26 3.10350 0.00001 0.00000 0.00274 0.00274 3.10624 D27 -1.03485 -0.00001 0.00000 0.00240 0.00240 -1.03244 D28 -0.62321 0.00000 0.00000 0.00014 0.00014 -0.62307 D29 -2.17679 -0.00001 0.00000 0.00212 0.00212 -2.17466 D30 1.59176 0.00000 0.00000 -0.00224 -0.00224 1.58952 D31 1.17047 0.00000 0.00000 -0.00179 -0.00179 1.16868 D32 -0.31565 0.00000 0.00000 -0.00207 -0.00207 -0.31772 D33 -2.87061 -0.00006 0.00000 -0.00287 -0.00287 -2.87348 D34 -1.19470 0.00001 0.00000 -0.00051 -0.00051 -1.19521 D35 -1.61600 0.00002 0.00000 -0.00006 -0.00006 -1.61606 D36 -3.10212 0.00001 0.00000 -0.00034 -0.00034 -3.10245 D37 0.62611 -0.00005 0.00000 -0.00114 -0.00114 0.62497 D38 -1.59117 -0.00004 0.00000 -0.00086 -0.00085 -1.59203 D39 0.31691 -0.00001 0.00000 -0.00116 -0.00116 0.31575 D40 2.87213 -0.00007 0.00000 -0.00222 -0.00221 2.86992 D41 1.19542 -0.00007 0.00000 -0.00277 -0.00277 1.19265 D42 3.10351 -0.00004 0.00000 -0.00308 -0.00308 3.10043 D43 -0.62446 -0.00010 0.00000 -0.00413 -0.00413 -0.62859 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.008372 0.001800 NO RMS Displacement 0.002478 0.001200 NO Predicted change in Energy=-2.017782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711869 0.112173 -1.246139 2 1 0 1.784898 0.174816 -1.293258 3 6 0 0.000795 1.264144 -0.935215 4 1 0 0.484949 2.219347 -1.040052 5 1 0 -1.055708 1.289880 -1.127942 6 6 0 0.135176 -1.140310 -1.076247 7 1 0 0.720629 -2.017394 -1.290173 8 1 0 -0.913864 -1.260075 -1.274306 9 6 0 -0.711740 -0.114974 1.246085 10 1 0 -1.784610 -0.180368 1.293066 11 6 0 0.002169 -1.265646 0.935526 12 1 0 -0.478626 -2.222342 1.042130 13 1 0 1.059317 -1.287781 1.125267 14 6 0 -0.137998 1.138510 1.075973 15 1 0 -0.726652 2.013932 1.287946 16 1 0 0.910025 1.261322 1.277399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075888 0.000000 3 C 1.389006 2.120814 0.000000 4 H 2.129354 2.435998 1.076015 0.000000 5 H 2.127274 3.056099 1.074247 1.801460 0.000000 6 C 1.389299 2.120904 2.412332 3.378009 2.706788 7 H 2.130040 2.436896 3.378260 4.250656 3.757626 8 H 2.127643 3.056565 2.706153 3.757384 2.558088 9 C 2.879139 3.572876 2.677264 3.479590 2.779917 10 H 3.572891 4.422286 3.199925 4.043881 2.924758 11 C 2.676140 3.196957 3.146349 4.034992 3.450756 12 H 3.478996 4.040290 4.036746 4.999255 4.168685 13 H 2.775637 2.918034 3.446502 4.161544 4.024254 14 C 2.677283 3.199920 2.019882 2.456386 2.392143 15 H 3.479600 4.043865 2.456381 2.632441 2.543432 16 H 2.779938 2.924752 2.392147 2.543439 3.106540 6 7 8 9 10 6 C 0.000000 7 H 1.076009 0.000000 8 H 1.074270 1.801485 0.000000 9 C 2.676155 3.479006 2.775695 0.000000 10 H 3.196985 4.040298 2.918110 1.075887 0.000000 11 C 2.020057 2.456632 2.392176 1.389302 2.120906 12 H 2.456637 2.630561 2.545832 2.130009 2.436847 13 H 2.392164 2.545858 3.106793 2.127608 3.056541 14 C 3.146378 4.036783 3.446591 1.389007 2.120825 15 H 4.035021 4.999290 4.161648 2.129370 2.436033 16 H 3.450779 4.168725 4.024328 2.127273 3.056104 11 12 13 14 15 11 C 0.000000 12 H 1.076009 0.000000 13 H 1.074269 1.801551 0.000000 14 C 2.412331 3.378239 2.706082 0.000000 15 H 3.378019 4.250642 3.757321 1.076015 0.000000 16 H 2.706778 3.757607 2.557998 1.074247 1.801456 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 1.412623 -0.000214 0.277236 2 1 0 1.803162 -0.001525 1.279739 3 6 0 0.976985 1.206460 -0.255205 4 1 0 1.300178 2.124870 0.202921 5 1 0 0.824886 1.280960 -1.316017 6 6 0 0.976692 -1.205870 -0.258030 7 1 0 1.300840 -2.125781 0.196378 8 1 0 0.821336 -1.277125 -1.318616 9 6 0 -1.412620 -0.000621 -0.277242 10 1 0 -1.803180 -0.002068 -1.279736 11 6 0 -0.976330 -1.206141 0.258045 12 1 0 -1.300234 -2.126126 -0.196387 13 1 0 -0.820940 -1.277261 1.318634 14 6 0 -0.977347 1.206188 0.255196 15 1 0 -1.300789 2.124511 -0.202927 16 1 0 -0.825274 1.280733 1.316009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909625 4.0346184 2.4718746 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 231.7733699716 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optnof2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000014 -0.000330 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619320902 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 0.000172909 -0.000268975 0.000197318 2 1 -0.000011251 0.000000335 -0.000079236 3 6 -0.000097110 0.000285240 -0.000077871 4 1 -0.000067673 0.000037873 -0.000009778 5 1 -0.000020472 -0.000036312 0.000061659 6 6 0.000025442 -0.000047782 -0.000034426 7 1 -0.000016329 -0.000007047 0.000001947 8 1 0.000023780 0.000037582 -0.000033106 9 6 -0.000141150 -0.000260180 -0.000227341 10 1 0.000010927 -0.000006128 0.000077497 11 6 -0.000028068 -0.000041700 0.000030059 12 1 0.000027201 -0.000008886 -0.000002186 13 1 -0.000028765 0.000018933 0.000037771 14 6 0.000064750 0.000281475 0.000107947 15 1 0.000061599 0.000042225 0.000015573 16 1 0.000024210 -0.000026653 -0.000065829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285240 RMS 0.000104328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313650 RMS 0.000052463 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05205 0.00353 0.01209 0.01248 0.01413 Eigenvalues --- 0.01726 0.02090 0.02472 0.02715 0.03106 Eigenvalues --- 0.03222 0.03524 0.04156 0.04468 0.05344 Eigenvalues --- 0.06179 0.06233 0.06728 0.06892 0.07103 Eigenvalues --- 0.07405 0.08024 0.10193 0.12075 0.14312 Eigenvalues --- 0.14465 0.14979 0.16711 0.32801 0.35110 Eigenvalues --- 0.37280 0.37449 0.38990 0.39177 0.39441 Eigenvalues --- 0.39686 0.50282 0.50546 0.51464 0.51652 Eigenvalues --- 0.64391 0.65554 Eigenvectors required to have negative eigenvalues: R6 R9 A17 A25 R14 1 -0.58002 0.42293 -0.17135 -0.17114 0.15425 R2 D33 D8 D37 D12 1 0.15387 -0.13765 -0.13700 -0.12991 -0.12934 RFO step: Lambda0=2.776987159D-08 Lambda=-3.58911908D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283522 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00001 0.00000 -0.00008 -0.00008 2.03306 R2 2.62484 0.00031 0.00000 0.00016 0.00016 2.62500 R3 2.62539 0.00001 0.00000 -0.00011 -0.00011 2.62529 R4 2.03337 0.00000 0.00000 0.00003 0.00003 2.03340 R5 2.03003 0.00001 0.00000 0.00000 0.00000 2.03004 R6 3.81702 0.00000 0.00000 0.00226 0.00226 3.81928 R7 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03334 R8 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R9 3.81735 -0.00003 0.00000 0.00172 0.00172 3.81907 R10 4.52053 0.00000 0.00000 0.00035 0.00035 4.52088 R11 4.52056 -0.00001 0.00000 0.00034 0.00034 4.52090 R12 2.03313 -0.00001 0.00000 -0.00008 -0.00008 2.03306 R13 2.62540 0.00001 0.00000 -0.00012 -0.00012 2.62528 R14 2.62484 0.00031 0.00000 0.00016 0.00016 2.62501 R15 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R16 2.03007 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R17 2.03337 0.00000 0.00000 0.00003 0.00003 2.03340 R18 2.03003 0.00001 0.00000 0.00000 0.00000 2.03004 A1 2.06245 -0.00002 0.00000 0.00051 0.00051 2.06296 A2 2.06217 0.00001 0.00000 0.00060 0.00060 2.06277 A3 2.10343 0.00003 0.00000 -0.00032 -0.00032 2.10310 A4 2.07611 0.00004 0.00000 0.00135 0.00135 2.07746 A5 2.07508 0.00001 0.00000 -0.00057 -0.00057 2.07451 A6 1.77877 -0.00005 0.00000 -0.00157 -0.00157 1.77719 A7 1.98643 -0.00002 0.00000 0.00023 0.00023 1.98666 A8 1.75498 0.00000 0.00000 0.00003 0.00003 1.75501 A9 1.68358 0.00000 0.00000 -0.00024 -0.00024 1.68334 A10 2.07680 0.00002 0.00000 0.00011 0.00011 2.07692 A11 2.07523 -0.00004 0.00000 -0.00018 -0.00018 2.07505 A12 1.77731 0.00001 0.00000 0.00046 0.00045 1.77777 A13 1.57855 0.00001 0.00000 0.00165 0.00165 1.58021 A14 1.98645 0.00001 0.00000 0.00016 0.00016 1.98661 A15 1.75509 0.00000 0.00000 0.00002 0.00002 1.75510 A16 1.49324 0.00001 0.00000 -0.00100 -0.00100 1.49224 A17 2.14129 0.00001 0.00000 -0.00089 -0.00089 2.14040 A18 2.06217 0.00001 0.00000 0.00060 0.00060 2.06278 A19 2.06247 -0.00002 0.00000 0.00051 0.00051 2.06297 A20 2.10342 0.00003 0.00000 -0.00032 -0.00032 2.10310 A21 1.77733 0.00001 0.00000 0.00046 0.00045 1.77778 A22 1.75509 0.00000 0.00000 0.00004 0.00004 1.75514 A23 1.57859 0.00000 0.00000 0.00164 0.00164 1.58023 A24 1.49321 0.00002 0.00000 -0.00095 -0.00095 1.49225 A25 2.14127 0.00002 0.00000 -0.00089 -0.00089 2.14038 A26 2.07675 0.00001 0.00000 0.00013 0.00013 2.07688 A27 2.07517 -0.00004 0.00000 -0.00015 -0.00014 2.07502 A28 1.98656 0.00001 0.00000 0.00010 0.00010 1.98666 A29 1.77875 -0.00005 0.00000 -0.00155 -0.00156 1.77719 A30 1.75497 0.00000 0.00000 0.00003 0.00003 1.75501 A31 1.68359 0.00000 0.00000 -0.00025 -0.00025 1.68333 A32 2.07613 0.00004 0.00000 0.00134 0.00134 2.07747 A33 2.07508 0.00001 0.00000 -0.00057 -0.00057 2.07451 A34 1.98642 -0.00001 0.00000 0.00023 0.00023 1.98666 D1 0.31579 -0.00002 0.00000 0.00004 0.00004 0.31583 D2 2.86994 0.00003 0.00000 0.00195 0.00195 2.87190 D3 -1.59200 0.00000 0.00000 0.00048 0.00048 -1.59152 D4 3.10044 0.00004 0.00000 0.00264 0.00264 3.10307 D5 -0.62860 0.00009 0.00000 0.00455 0.00455 -0.62405 D6 1.19264 0.00005 0.00000 0.00308 0.00308 1.19572 D7 -0.31775 0.00003 0.00000 0.00279 0.00279 -0.31495 D8 -2.87347 0.00005 0.00000 0.00256 0.00256 -2.87091 D9 1.58951 0.00004 0.00000 0.00316 0.00316 1.59266 D10 1.16867 0.00005 0.00000 0.00256 0.00256 1.17123 D11 -3.10244 -0.00002 0.00000 0.00021 0.00021 -3.10223 D12 0.62502 0.00000 0.00000 -0.00002 -0.00002 0.62499 D13 -1.19519 -0.00001 0.00000 0.00058 0.00058 -1.19462 D14 -1.61603 0.00000 0.00000 -0.00003 -0.00002 -1.61605 D15 -0.95602 0.00001 0.00000 -0.00494 -0.00494 -0.96096 D16 -3.10032 -0.00002 0.00000 -0.00585 -0.00585 -3.10617 D17 1.16265 0.00000 0.00000 -0.00603 -0.00603 1.15662 D18 -3.10031 -0.00002 0.00000 -0.00585 -0.00585 -3.10616 D19 1.03858 -0.00005 0.00000 -0.00675 -0.00675 1.03183 D20 -0.98163 -0.00003 0.00000 -0.00694 -0.00694 -0.98857 D21 1.16266 0.00000 0.00000 -0.00603 -0.00603 1.15663 D22 -0.98164 -0.00003 0.00000 -0.00693 -0.00693 -0.98857 D23 -3.00185 -0.00001 0.00000 -0.00712 -0.00712 -3.00897 D24 0.96168 -0.00002 0.00000 -0.00333 -0.00333 0.95835 D25 3.10619 0.00000 0.00000 -0.00301 -0.00301 3.10318 D26 3.10624 0.00000 0.00000 -0.00304 -0.00304 3.10320 D27 -1.03244 0.00002 0.00000 -0.00272 -0.00272 -1.03516 D28 -0.62307 0.00001 0.00000 -0.00015 -0.00015 -0.62322 D29 -2.17466 0.00003 0.00000 -0.00251 -0.00251 -2.17718 D30 1.58952 0.00004 0.00000 0.00316 0.00316 1.59268 D31 1.16868 0.00005 0.00000 0.00257 0.00257 1.17124 D32 -0.31772 0.00003 0.00000 0.00275 0.00275 -0.31497 D33 -2.87348 0.00005 0.00000 0.00257 0.00257 -2.87091 D34 -1.19521 -0.00001 0.00000 0.00059 0.00059 -1.19462 D35 -1.61606 0.00000 0.00000 0.00000 0.00000 -1.61606 D36 -3.10245 -0.00002 0.00000 0.00018 0.00018 -3.10227 D37 0.62497 0.00000 0.00000 0.00000 0.00000 0.62497 D38 -1.59203 0.00000 0.00000 0.00048 0.00048 -1.59155 D39 0.31575 -0.00001 0.00000 0.00005 0.00005 0.31580 D40 2.86992 0.00003 0.00000 0.00196 0.00196 2.87188 D41 1.19265 0.00005 0.00000 0.00307 0.00307 1.19572 D42 3.10043 0.00004 0.00000 0.00264 0.00264 3.10307 D43 -0.62859 0.00009 0.00000 0.00455 0.00455 -0.62404 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.010070 0.001800 NO RMS Displacement 0.002836 0.001200 NO Predicted change in Energy=-1.780648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712588 0.113043 -1.245696 2 1 0 1.785430 0.177573 -1.293593 3 6 0 -0.001041 1.263858 -0.935962 4 1 0 0.479620 2.220714 -1.041954 5 1 0 -1.057998 1.285650 -1.126696 6 6 0 0.137447 -1.140191 -1.076544 7 1 0 0.724469 -2.016527 -1.289165 8 1 0 -0.911089 -1.261306 -1.276298 9 6 0 -0.712554 -0.114150 1.245743 10 1 0 -1.785448 -0.177743 1.293718 11 6 0 -0.000106 -1.265825 0.935819 12 1 0 -0.482527 -2.221818 1.041230 13 1 0 1.056709 -1.289587 1.127082 14 6 0 -0.136136 1.138344 1.076683 15 1 0 -0.721507 2.015651 1.290027 16 1 0 0.912771 1.257550 1.275667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389092 2.121178 0.000000 4 H 2.130273 2.437804 1.076031 0.000000 5 H 2.127003 3.056267 1.074249 1.801609 0.000000 6 C 1.389242 2.121193 2.412135 3.378455 2.704867 7 H 2.130047 2.437157 3.378172 4.251503 3.756056 8 H 2.127463 3.056450 2.705637 3.756788 2.555572 9 C 2.879221 3.573968 2.676750 3.479429 2.776191 10 H 3.573984 4.423980 3.199030 4.042090 2.920463 11 C 2.677353 3.200284 3.146882 4.037038 3.447191 12 H 3.479929 4.043774 4.036218 5.000147 4.163340 13 H 2.777745 2.922886 3.448923 4.166529 4.022853 14 C 2.676755 3.199017 2.021075 2.457500 2.392991 15 H 3.479431 4.042073 2.457497 2.631139 2.546896 16 H 2.776192 2.920442 2.392989 2.546894 3.107422 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074243 1.801547 0.000000 9 C 2.677363 3.479918 2.777782 0.000000 10 H 3.200308 4.043772 2.922943 1.075847 0.000000 11 C 2.020967 2.457462 2.392357 1.389241 2.121193 12 H 2.457489 2.632438 2.545031 2.130023 2.437128 13 H 2.392347 2.545010 3.106326 2.127445 3.056439 14 C 3.146896 4.036222 3.448970 1.389093 2.121183 15 H 4.037053 5.000154 4.166583 2.130281 2.437820 16 H 3.447200 4.163341 4.022888 2.127002 3.056269 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 1.074246 1.801575 0.000000 14 C 2.412131 3.378155 2.705600 0.000000 15 H 3.378457 4.251489 3.756755 1.076031 0.000000 16 H 2.704860 3.756038 2.555525 1.074249 1.801607 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 1.412550 0.000374 0.277812 2 1 0 1.804102 0.000868 1.279877 3 6 0 0.977149 1.206015 -0.257382 4 1 0 1.300622 2.126171 0.197064 5 1 0 0.822530 1.276742 -1.318090 6 6 0 0.977538 -1.206119 -0.256168 7 1 0 1.301009 -2.125331 0.200104 8 1 0 0.823629 -1.278830 -1.316839 9 6 0 -1.412550 0.000233 -0.277813 10 1 0 -1.804124 0.000680 -1.279870 11 6 0 -0.977409 -1.206209 0.256171 12 1 0 -1.300830 -2.125438 -0.200097 13 1 0 -0.823480 -1.278861 1.316846 14 6 0 -0.977273 1.205921 0.257378 15 1 0 -1.300830 2.126049 -0.197066 16 1 0 -0.822658 1.276663 1.318086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911715 4.0325514 2.4714484 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 231.7542543733 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optnof2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000007 0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322213 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.000039605 -0.000069528 -0.000006062 2 1 0.000001079 0.000008091 -0.000004820 3 6 -0.000021430 0.000110841 0.000027411 4 1 -0.000005610 -0.000039809 -0.000001572 5 1 0.000005095 0.000030749 0.000025889 6 6 -0.000001329 -0.000059382 0.000071950 7 1 -0.000021943 -0.000007394 -0.000009414 8 1 0.000009617 0.000021823 -0.000018335 9 6 -0.000032067 -0.000069674 -0.000001646 10 1 -0.000002120 0.000007879 0.000005029 11 6 0.000007270 -0.000045044 -0.000074918 12 1 0.000026774 -0.000009560 0.000006500 13 1 -0.000014164 0.000013175 0.000020600 14 6 0.000008473 0.000114854 -0.000015992 15 1 0.000009459 -0.000039679 -0.000002385 16 1 -0.000008710 0.000032658 -0.000022235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114854 RMS 0.000036987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102803 RMS 0.000020676 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05212 0.00483 0.01134 0.01210 0.01337 Eigenvalues --- 0.01615 0.02090 0.02472 0.02772 0.03106 Eigenvalues --- 0.03222 0.03524 0.04382 0.04469 0.05448 Eigenvalues --- 0.06181 0.06234 0.06740 0.06997 0.07244 Eigenvalues --- 0.07432 0.08032 0.10205 0.12084 0.14349 Eigenvalues --- 0.14477 0.15037 0.16714 0.32805 0.35747 Eigenvalues --- 0.37436 0.37470 0.38990 0.39180 0.39442 Eigenvalues --- 0.39686 0.50282 0.50546 0.51498 0.51652 Eigenvalues --- 0.64392 0.65966 Eigenvectors required to have negative eigenvalues: R6 R9 A17 A25 R14 1 -0.57799 0.42472 -0.17110 -0.17093 0.15414 R2 D33 D8 D37 D12 1 0.15376 -0.13548 -0.13489 -0.13359 -0.13318 RFO step: Lambda0=4.962999352D-10 Lambda=-6.65204970D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122233 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62500 0.00010 0.00000 0.00042 0.00042 2.62543 R3 2.62529 0.00004 0.00000 0.00001 0.00001 2.62530 R4 2.03340 -0.00004 0.00000 -0.00004 -0.00004 2.03336 R5 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R6 3.81928 -0.00004 0.00000 -0.00092 -0.00092 3.81836 R7 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03331 R8 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03001 R9 3.81907 -0.00004 0.00000 -0.00109 -0.00109 3.81798 R10 4.52088 0.00000 0.00000 -0.00013 -0.00013 4.52075 R11 4.52090 -0.00001 0.00000 -0.00018 -0.00018 4.52072 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.62528 0.00005 0.00000 0.00001 0.00001 2.62530 R14 2.62501 0.00010 0.00000 0.00042 0.00042 2.62543 R15 2.03333 0.00000 0.00000 -0.00002 -0.00002 2.03332 R16 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03001 R17 2.03340 -0.00004 0.00000 -0.00004 -0.00004 2.03336 R18 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 2.06296 -0.00002 0.00000 -0.00002 -0.00002 2.06294 A2 2.06277 0.00001 0.00000 0.00020 0.00020 2.06297 A3 2.10310 0.00001 0.00000 -0.00005 -0.00005 2.10305 A4 2.07746 0.00001 0.00000 -0.00031 -0.00031 2.07714 A5 2.07451 0.00001 0.00000 0.00021 0.00021 2.07473 A6 1.77719 -0.00001 0.00000 0.00048 0.00048 1.77767 A7 1.98666 -0.00001 0.00000 -0.00008 -0.00008 1.98658 A8 1.75501 0.00001 0.00000 0.00019 0.00019 1.75520 A9 1.68334 -0.00001 0.00000 -0.00037 -0.00037 1.68297 A10 2.07692 0.00001 0.00000 0.00033 0.00033 2.07724 A11 2.07505 -0.00002 0.00000 -0.00049 -0.00049 2.07456 A12 1.77777 0.00000 0.00000 -0.00024 -0.00024 1.77753 A13 1.58021 -0.00001 0.00000 -0.00108 -0.00108 1.57913 A14 1.98661 0.00000 0.00000 -0.00014 -0.00014 1.98647 A15 1.75510 0.00000 0.00000 0.00032 0.00032 1.75542 A16 1.49224 0.00001 0.00000 0.00124 0.00125 1.49349 A17 2.14040 0.00002 0.00000 0.00064 0.00064 2.14104 A18 2.06278 0.00001 0.00000 0.00019 0.00019 2.06297 A19 2.06297 -0.00002 0.00000 -0.00004 -0.00004 2.06294 A20 2.10310 0.00001 0.00000 -0.00005 -0.00005 2.10305 A21 1.77778 0.00000 0.00000 -0.00024 -0.00024 1.77754 A22 1.75514 0.00000 0.00000 0.00022 0.00022 1.75536 A23 1.58023 -0.00001 0.00000 -0.00111 -0.00111 1.57912 A24 1.49225 0.00001 0.00000 0.00119 0.00119 1.49344 A25 2.14038 0.00002 0.00000 0.00067 0.00067 2.14105 A26 2.07688 0.00001 0.00000 0.00040 0.00040 2.07728 A27 2.07502 -0.00002 0.00000 -0.00044 -0.00044 2.07458 A28 1.98666 0.00000 0.00000 -0.00022 -0.00022 1.98644 A29 1.77719 -0.00001 0.00000 0.00048 0.00048 1.77767 A30 1.75501 0.00001 0.00000 0.00019 0.00019 1.75520 A31 1.68333 -0.00001 0.00000 -0.00035 -0.00035 1.68298 A32 2.07747 0.00000 0.00000 -0.00032 -0.00032 2.07714 A33 2.07451 0.00001 0.00000 0.00022 0.00022 2.07473 A34 1.98666 -0.00001 0.00000 -0.00008 -0.00008 1.98658 D1 0.31583 0.00000 0.00000 -0.00100 -0.00100 0.31483 D2 2.87190 0.00001 0.00000 -0.00136 -0.00136 2.87054 D3 -1.59152 0.00000 0.00000 -0.00142 -0.00142 -1.59294 D4 3.10307 0.00001 0.00000 -0.00058 -0.00058 3.10249 D5 -0.62405 0.00002 0.00000 -0.00094 -0.00094 -0.62499 D6 1.19572 0.00000 0.00000 -0.00100 -0.00100 1.19472 D7 -0.31495 0.00000 0.00000 -0.00057 -0.00057 -0.31553 D8 -2.87091 0.00002 0.00000 0.00004 0.00004 -2.87087 D9 1.59266 0.00000 0.00000 -0.00021 -0.00021 1.59246 D10 1.17123 0.00001 0.00000 0.00024 0.00024 1.17147 D11 -3.10223 -0.00001 0.00000 -0.00095 -0.00095 -3.10318 D12 0.62499 0.00001 0.00000 -0.00034 -0.00033 0.62466 D13 -1.19462 0.00000 0.00000 -0.00058 -0.00058 -1.19519 D14 -1.61605 0.00000 0.00000 -0.00013 -0.00013 -1.61619 D15 -0.96096 0.00002 0.00000 0.00187 0.00187 -0.95909 D16 -3.10617 0.00001 0.00000 0.00198 0.00198 -3.10419 D17 1.15662 0.00002 0.00000 0.00211 0.00211 1.15874 D18 -3.10616 0.00001 0.00000 0.00197 0.00197 -3.10419 D19 1.03183 0.00001 0.00000 0.00208 0.00208 1.03390 D20 -0.98857 0.00002 0.00000 0.00221 0.00221 -0.98636 D21 1.15663 0.00002 0.00000 0.00211 0.00211 1.15874 D22 -0.98857 0.00002 0.00000 0.00222 0.00222 -0.98636 D23 -3.00897 0.00002 0.00000 0.00235 0.00235 -3.00662 D24 0.95835 0.00000 0.00000 0.00180 0.00180 0.96015 D25 3.10318 0.00001 0.00000 0.00222 0.00222 3.10540 D26 3.10320 0.00001 0.00000 0.00219 0.00219 3.10538 D27 -1.03516 0.00002 0.00000 0.00261 0.00261 -1.03255 D28 -0.62322 0.00000 0.00000 0.00010 0.00010 -0.62312 D29 -2.17718 0.00002 0.00000 0.00235 0.00235 -2.17483 D30 1.59268 0.00000 0.00000 -0.00027 -0.00027 1.59242 D31 1.17124 0.00001 0.00000 0.00019 0.00019 1.17143 D32 -0.31497 0.00000 0.00000 -0.00054 -0.00054 -0.31551 D33 -2.87091 0.00001 0.00000 0.00003 0.00003 -2.87089 D34 -1.19462 0.00000 0.00000 -0.00058 -0.00058 -1.19520 D35 -1.61606 0.00000 0.00000 -0.00013 -0.00013 -1.61619 D36 -3.10227 -0.00001 0.00000 -0.00086 -0.00086 -3.10313 D37 0.62497 0.00001 0.00000 -0.00029 -0.00029 0.62468 D38 -1.59155 0.00000 0.00000 -0.00136 -0.00136 -1.59291 D39 0.31580 0.00000 0.00000 -0.00094 -0.00095 0.31486 D40 2.87188 0.00001 0.00000 -0.00131 -0.00131 2.87056 D41 1.19572 0.00000 0.00000 -0.00100 -0.00100 1.19472 D42 3.10307 0.00001 0.00000 -0.00058 -0.00058 3.10248 D43 -0.62404 0.00002 0.00000 -0.00095 -0.00095 -0.62499 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004091 0.001800 NO RMS Displacement 0.001222 0.001200 NO Predicted change in Energy=-3.323612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712745 0.112510 -1.245572 2 1 0 1.785600 0.176381 -1.294048 3 6 0 -0.000110 1.264024 -0.935646 4 1 0 0.481668 2.220329 -1.041303 5 1 0 -1.056936 1.287109 -1.126912 6 6 0 0.136667 -1.140284 -1.076296 7 1 0 0.722408 -2.017254 -1.289774 8 1 0 -0.912090 -1.260008 -1.275676 9 6 0 -0.712653 -0.114667 1.245569 10 1 0 -1.785485 -0.178970 1.293985 11 6 0 0.000678 -1.265791 0.935602 12 1 0 -0.480362 -2.222393 1.041705 13 1 0 1.057543 -1.288177 1.126680 14 6 0 -0.137082 1.138447 1.076382 15 1 0 -0.723511 2.015120 1.289310 16 1 0 0.911549 1.258858 1.276057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389317 2.121363 0.000000 4 H 2.130264 2.437589 1.076008 0.000000 5 H 2.127330 3.056413 1.074242 1.801535 0.000000 6 C 1.389249 2.121321 2.412299 3.378457 2.705455 7 H 2.130244 2.437710 3.378494 4.251682 3.756515 8 H 2.127158 3.056319 2.705193 3.756360 2.555566 9 C 2.879089 3.574301 2.676977 3.479712 2.777080 10 H 3.574277 4.424571 3.200163 4.043536 2.922484 11 C 2.676615 3.199554 3.146669 4.036401 3.448160 12 H 3.479498 4.042826 4.036788 5.000220 4.165566 13 H 2.776398 2.921458 3.447542 4.164300 4.022660 14 C 2.676980 3.200190 2.020590 2.457216 2.392223 15 H 3.479711 4.043556 2.457211 2.631792 2.545447 16 H 2.777093 2.922526 2.392233 2.545463 3.106443 6 7 8 9 10 6 C 0.000000 7 H 1.075984 0.000000 8 H 1.074233 1.801445 0.000000 9 C 2.676620 3.479541 2.776376 0.000000 10 H 3.199534 4.042848 2.921407 1.075847 0.000000 11 C 2.020390 2.457212 2.392264 1.389247 2.121319 12 H 2.457155 2.631451 2.546140 2.130265 2.437738 13 H 2.392277 2.546197 3.106697 2.127171 3.056328 14 C 3.146677 4.036814 3.447521 1.389317 2.121360 15 H 4.036407 5.000240 4.164275 2.130264 2.437589 16 H 3.448172 4.165594 4.022647 2.127329 3.056413 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074233 1.801426 0.000000 14 C 2.412293 3.378504 2.705211 0.000000 15 H 3.378452 4.251699 3.756378 1.076008 0.000000 16 H 2.705448 3.756520 2.555585 1.074242 1.801536 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 1.412500 -0.000057 0.277718 2 1 0 1.804740 -0.000255 1.279514 3 6 0 0.977106 1.206246 -0.256571 4 1 0 1.300654 2.125810 0.198964 5 1 0 0.822930 1.278227 -1.317252 6 6 0 0.977016 -1.206053 -0.257017 7 1 0 1.300934 -2.125872 0.197682 8 1 0 0.822590 -1.277339 -1.317700 9 6 0 -1.412503 -0.000206 -0.277721 10 1 0 -1.804710 -0.000444 -1.279529 11 6 0 -0.976889 -1.206150 0.257018 12 1 0 -1.300645 -2.126026 -0.197686 13 1 0 -0.822471 -1.277447 1.317702 14 6 0 -0.977240 1.206143 0.256574 15 1 0 -1.300880 2.125673 -0.198963 16 1 0 -0.823082 1.278137 1.317256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908210 4.0335324 2.4716455 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 231.7584732987 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optnof2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000062 -0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322412 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 -0.000024497 0.000083893 -0.000030519 2 1 -0.000001320 -0.000001411 0.000024483 3 6 0.000030299 -0.000043253 -0.000000032 4 1 -0.000006279 -0.000014950 -0.000010895 5 1 0.000005371 0.000003119 -0.000000980 6 6 -0.000022254 -0.000015158 0.000010176 7 1 0.000015723 0.000003289 0.000006468 8 1 -0.000006421 -0.000014103 0.000002736 9 6 0.000014729 0.000081460 0.000038913 10 1 0.000001170 0.000001340 -0.000023672 11 6 0.000026730 -0.000021554 -0.000016355 12 1 -0.000019210 0.000005316 -0.000001772 13 1 0.000008421 -0.000009059 -0.000004388 14 6 -0.000024898 -0.000046165 -0.000004252 15 1 0.000008037 -0.000015223 0.000009096 16 1 -0.000005603 0.000002460 0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083893 RMS 0.000024107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060306 RMS 0.000011175 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05306 0.00571 0.01209 0.01317 0.01438 Eigenvalues --- 0.01748 0.02090 0.02472 0.02751 0.03106 Eigenvalues --- 0.03221 0.03524 0.04468 0.04498 0.05452 Eigenvalues --- 0.06187 0.06234 0.06744 0.07008 0.07268 Eigenvalues --- 0.07458 0.08034 0.10210 0.12087 0.14350 Eigenvalues --- 0.14479 0.15045 0.16713 0.32803 0.35943 Eigenvalues --- 0.37446 0.37554 0.38992 0.39182 0.39442 Eigenvalues --- 0.39686 0.50278 0.50546 0.51488 0.51652 Eigenvalues --- 0.64392 0.66031 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A17 R14 1 -0.58070 0.42101 -0.17030 -0.16993 0.15509 R2 D33 D8 D37 D12 1 0.15474 -0.13736 -0.13698 -0.12304 -0.12193 RFO step: Lambda0=1.281817136D-08 Lambda=-1.43034423D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036856 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62543 -0.00006 0.00000 -0.00011 -0.00011 2.62532 R3 2.62530 0.00003 0.00000 0.00003 0.00003 2.62533 R4 2.03336 -0.00002 0.00000 -0.00001 -0.00001 2.03335 R5 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R6 3.81836 0.00001 0.00000 -0.00026 -0.00026 3.81810 R7 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81798 -0.00001 0.00000 0.00007 0.00007 3.81806 R10 4.52075 0.00000 0.00000 -0.00008 -0.00008 4.52067 R11 4.52072 0.00000 0.00000 -0.00005 -0.00005 4.52067 R12 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R13 2.62530 0.00002 0.00000 0.00003 0.00003 2.62533 R14 2.62543 -0.00006 0.00000 -0.00011 -0.00011 2.62532 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R17 2.03336 -0.00001 0.00000 -0.00001 -0.00001 2.03335 R18 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 A1 2.06294 0.00000 0.00000 -0.00011 -0.00011 2.06283 A2 2.06297 0.00000 0.00000 -0.00015 -0.00015 2.06282 A3 2.10305 0.00000 0.00000 0.00011 0.00011 2.10316 A4 2.07714 -0.00001 0.00000 -0.00008 -0.00008 2.07706 A5 2.07473 0.00000 0.00000 0.00003 0.00003 2.07476 A6 1.77767 0.00000 0.00000 -0.00006 -0.00006 1.77762 A7 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98652 A8 1.75520 0.00001 0.00000 0.00009 0.00009 1.75529 A9 1.68297 0.00000 0.00000 0.00017 0.00017 1.68314 A10 2.07724 0.00000 0.00000 -0.00017 -0.00017 2.07707 A11 2.07456 0.00000 0.00000 0.00020 0.00020 2.07475 A12 1.77753 0.00000 0.00000 0.00009 0.00009 1.77762 A13 1.57913 0.00000 0.00000 0.00040 0.00040 1.57953 A14 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A15 1.75542 0.00000 0.00000 -0.00013 -0.00013 1.75530 A16 1.49349 -0.00001 0.00000 -0.00050 -0.00050 1.49299 A17 2.14104 0.00000 0.00000 -0.00013 -0.00013 2.14091 A18 2.06297 0.00000 0.00000 -0.00015 -0.00015 2.06282 A19 2.06294 0.00000 0.00000 -0.00011 -0.00011 2.06283 A20 2.10305 0.00000 0.00000 0.00011 0.00011 2.10316 A21 1.77754 0.00000 0.00000 0.00008 0.00008 1.77762 A22 1.75536 0.00000 0.00000 -0.00006 -0.00006 1.75530 A23 1.57912 0.00000 0.00000 0.00041 0.00041 1.57953 A24 1.49344 -0.00001 0.00000 -0.00045 -0.00045 1.49299 A25 2.14105 0.00000 0.00000 -0.00015 -0.00015 2.14091 A26 2.07728 0.00000 0.00000 -0.00020 -0.00020 2.07707 A27 2.07458 0.00001 0.00000 0.00017 0.00017 2.07475 A28 1.98644 -0.00001 0.00000 0.00007 0.00007 1.98651 A29 1.77767 0.00000 0.00000 -0.00005 -0.00005 1.77762 A30 1.75520 0.00001 0.00000 0.00009 0.00009 1.75529 A31 1.68298 0.00000 0.00000 0.00016 0.00016 1.68314 A32 2.07714 -0.00001 0.00000 -0.00008 -0.00008 2.07706 A33 2.07473 0.00000 0.00000 0.00003 0.00003 2.07476 A34 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98652 D1 0.31483 0.00001 0.00000 0.00071 0.00071 0.31554 D2 2.87054 0.00000 0.00000 0.00049 0.00049 2.87103 D3 -1.59294 0.00000 0.00000 0.00067 0.00067 -1.59227 D4 3.10249 0.00000 0.00000 0.00019 0.00019 3.10268 D5 -0.62499 -0.00001 0.00000 -0.00003 -0.00003 -0.62501 D6 1.19472 0.00000 0.00000 0.00015 0.00015 1.19487 D7 -0.31553 0.00000 0.00000 -0.00004 -0.00004 -0.31557 D8 -2.87087 -0.00001 0.00000 -0.00017 -0.00017 -2.87105 D9 1.59246 -0.00001 0.00000 -0.00021 -0.00021 1.59225 D10 1.17147 -0.00001 0.00000 -0.00038 -0.00038 1.17108 D11 -3.10318 0.00000 0.00000 0.00047 0.00047 -3.10271 D12 0.62466 0.00000 0.00000 0.00034 0.00034 0.62500 D13 -1.19519 0.00000 0.00000 0.00030 0.00030 -1.19489 D14 -1.61619 -0.00001 0.00000 0.00013 0.00013 -1.61606 D15 -0.95909 -0.00001 0.00000 -0.00038 -0.00038 -0.95947 D16 -3.10419 0.00000 0.00000 -0.00031 -0.00031 -3.10450 D17 1.15874 0.00000 0.00000 -0.00031 -0.00031 1.15843 D18 -3.10419 0.00000 0.00000 -0.00031 -0.00031 -3.10450 D19 1.03390 0.00000 0.00000 -0.00023 -0.00023 1.03367 D20 -0.98636 0.00000 0.00000 -0.00023 -0.00023 -0.98659 D21 1.15874 0.00000 0.00000 -0.00031 -0.00031 1.15843 D22 -0.98636 0.00000 0.00000 -0.00023 -0.00023 -0.98659 D23 -3.00662 0.00000 0.00000 -0.00023 -0.00023 -3.00685 D24 0.96015 -0.00001 0.00000 -0.00064 -0.00064 0.95951 D25 3.10540 -0.00001 0.00000 -0.00085 -0.00085 3.10454 D26 3.10538 -0.00001 0.00000 -0.00084 -0.00084 3.10454 D27 -1.03255 -0.00002 0.00000 -0.00105 -0.00105 -1.03360 D28 -0.62312 0.00000 0.00000 -0.00005 -0.00005 -0.62317 D29 -2.17483 -0.00001 0.00000 -0.00095 -0.00095 -2.17578 D30 1.59242 -0.00001 0.00000 -0.00017 -0.00017 1.59225 D31 1.17143 -0.00001 0.00000 -0.00035 -0.00035 1.17108 D32 -0.31551 0.00000 0.00000 -0.00006 -0.00006 -0.31557 D33 -2.87089 -0.00001 0.00000 -0.00016 -0.00016 -2.87105 D34 -1.19520 0.00000 0.00000 0.00031 0.00031 -1.19489 D35 -1.61619 0.00000 0.00000 0.00013 0.00013 -1.61606 D36 -3.10313 0.00000 0.00000 0.00042 0.00042 -3.10271 D37 0.62468 0.00000 0.00000 0.00032 0.00032 0.62500 D38 -1.59291 0.00000 0.00000 0.00064 0.00064 -1.59227 D39 0.31486 0.00001 0.00000 0.00068 0.00068 0.31554 D40 2.87056 0.00000 0.00000 0.00047 0.00047 2.87103 D41 1.19472 0.00000 0.00000 0.00015 0.00015 1.19487 D42 3.10248 0.00000 0.00000 0.00020 0.00020 3.10268 D43 -0.62499 -0.00001 0.00000 -0.00002 -0.00002 -0.62501 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001337 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-6.510808D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0206 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0204 -DE/DX = 0.0 ! ! R10 R(6,13) 2.3923 -DE/DX = 0.0 ! ! R11 R(8,11) 2.3923 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1977 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1995 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.496 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0116 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8731 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8531 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8225 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5658 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4271 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0173 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8634 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8449 -DE/DX = 0.0 ! ! A13 A(1,6,13) 90.4774 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A15 A(7,6,11) 100.5783 -DE/DX = 0.0 ! ! A16 A(7,6,13) 85.5704 -DE/DX = 0.0 ! ! A17 A(8,6,13) 122.6723 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1994 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.1975 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.4956 -DE/DX = 0.0 ! ! A21 A(6,11,9) 101.8453 -DE/DX = 0.0 ! ! A22 A(6,11,12) 100.5746 -DE/DX = 0.0 ! ! A23 A(8,11,9) 90.4769 -DE/DX = 0.0 ! ! A24 A(8,11,12) 85.5677 -DE/DX = 0.0 ! ! A25 A(8,11,13) 122.6733 -DE/DX = 0.0 ! ! A26 A(9,11,12) 119.0193 -DE/DX = 0.0 ! ! A27 A(9,11,13) 118.8648 -DE/DX = 0.0 ! ! A28 A(12,11,13) 113.8143 -DE/DX = 0.0 ! ! A29 A(3,14,9) 101.8529 -DE/DX = 0.0 ! ! A30 A(3,14,15) 100.5655 -DE/DX = 0.0 ! ! A31 A(3,14,16) 96.4277 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0116 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8731 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8225 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0385 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4697 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2689 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7595 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8092 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4522 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0785 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.489 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2411 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) 67.1201 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -177.7992 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 35.7903 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) -68.4796 -DE/DX = 0.0 ! ! D14 D(3,1,6,13) -92.6006 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) -54.9519 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) -177.8568 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) 66.3908 -DE/DX = 0.0 ! ! D18 D(4,3,14,9) -177.857 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 59.2382 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -56.5142 -DE/DX = 0.0 ! ! D21 D(5,3,14,9) 66.3908 -DE/DX = 0.0 ! ! D22 D(5,3,14,15) -56.5141 -DE/DX = 0.0 ! ! D23 D(5,3,14,16) -172.2665 -DE/DX = 0.0 ! ! D24 D(1,6,11,9) 55.0124 -DE/DX = 0.0 ! ! D25 D(1,6,11,12) 177.9262 -DE/DX = 0.0 ! ! D26 D(7,6,11,9) 177.9253 -DE/DX = 0.0 ! ! D27 D(7,6,11,12) -59.1608 -DE/DX = 0.0 ! ! D28 D(8,7,12,6) -35.7021 -DE/DX = 0.0 ! ! D29 D(6,8,11,12) -124.6087 -DE/DX = 0.0 ! ! D30 D(10,9,11,6) 91.2388 -DE/DX = 0.0 ! ! D31 D(10,9,11,8) 67.118 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0773 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4897 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4802 -DE/DX = 0.0 ! ! D35 D(14,9,11,8) -92.601 -DE/DX = 0.0 ! ! D36 D(14,9,11,12) -177.7962 -DE/DX = 0.0 ! ! D37 D(14,9,11,13) 35.7914 -DE/DX = 0.0 ! ! D38 D(10,9,14,3) -91.2669 -DE/DX = 0.0 ! ! D39 D(10,9,14,15) 18.04 -DE/DX = 0.0 ! ! D40 D(10,9,14,16) 164.4712 -DE/DX = 0.0 ! ! D41 D(11,9,14,3) 68.4524 -DE/DX = 0.0 ! ! D42 D(11,9,14,15) 177.7593 -DE/DX = 0.0 ! ! D43 D(11,9,14,16) -35.8095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712745 0.112510 -1.245572 2 1 0 1.785600 0.176381 -1.294048 3 6 0 -0.000110 1.264024 -0.935646 4 1 0 0.481668 2.220329 -1.041303 5 1 0 -1.056936 1.287109 -1.126912 6 6 0 0.136667 -1.140284 -1.076296 7 1 0 0.722408 -2.017254 -1.289774 8 1 0 -0.912090 -1.260008 -1.275676 9 6 0 -0.712653 -0.114667 1.245569 10 1 0 -1.785485 -0.178970 1.293985 11 6 0 0.000678 -1.265791 0.935602 12 1 0 -0.480362 -2.222393 1.041705 13 1 0 1.057543 -1.288177 1.126680 14 6 0 -0.137082 1.138447 1.076382 15 1 0 -0.723511 2.015120 1.289310 16 1 0 0.911549 1.258858 1.276057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389317 2.121363 0.000000 4 H 2.130264 2.437589 1.076008 0.000000 5 H 2.127330 3.056413 1.074242 1.801535 0.000000 6 C 1.389249 2.121321 2.412299 3.378457 2.705455 7 H 2.130244 2.437710 3.378494 4.251682 3.756515 8 H 2.127158 3.056319 2.705193 3.756360 2.555566 9 C 2.879089 3.574301 2.676977 3.479712 2.777080 10 H 3.574277 4.424571 3.200163 4.043536 2.922484 11 C 2.676615 3.199554 3.146669 4.036401 3.448160 12 H 3.479498 4.042826 4.036788 5.000220 4.165566 13 H 2.776398 2.921458 3.447542 4.164300 4.022660 14 C 2.676980 3.200190 2.020590 2.457216 2.392223 15 H 3.479711 4.043556 2.457211 2.631792 2.545447 16 H 2.777093 2.922526 2.392233 2.545463 3.106443 6 7 8 9 10 6 C 0.000000 7 H 1.075984 0.000000 8 H 1.074233 1.801445 0.000000 9 C 2.676620 3.479541 2.776376 0.000000 10 H 3.199534 4.042848 2.921407 1.075847 0.000000 11 C 2.020390 2.457212 2.392264 1.389247 2.121319 12 H 2.457155 2.631451 2.546140 2.130265 2.437738 13 H 2.392277 2.546197 3.106697 2.127171 3.056328 14 C 3.146677 4.036814 3.447521 1.389317 2.121360 15 H 4.036407 5.000240 4.164275 2.130264 2.437589 16 H 3.448172 4.165594 4.022647 2.127329 3.056413 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074233 1.801426 0.000000 14 C 2.412293 3.378504 2.705211 0.000000 15 H 3.378452 4.251699 3.756378 1.076008 0.000000 16 H 2.705448 3.756520 2.555585 1.074242 1.801536 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 1.412500 -0.000057 0.277718 2 1 0 1.804740 -0.000255 1.279514 3 6 0 0.977106 1.206246 -0.256571 4 1 0 1.300654 2.125810 0.198964 5 1 0 0.822930 1.278227 -1.317252 6 6 0 0.977016 -1.206053 -0.257017 7 1 0 1.300934 -2.125872 0.197682 8 1 0 0.822590 -1.277339 -1.317700 9 6 0 -1.412503 -0.000206 -0.277721 10 1 0 -1.804710 -0.000444 -1.279529 11 6 0 -0.976889 -1.206150 0.257018 12 1 0 -1.300645 -2.126026 -0.197686 13 1 0 -0.822471 -1.277447 1.317702 14 6 0 -0.977240 1.206143 0.256574 15 1 0 -1.300880 2.125673 -0.198963 16 1 0 -0.823082 1.278137 1.317256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908210 4.0335324 2.4716455 ********************************************************************** 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 -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03224 -0.95521 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57220 -0.52887 -0.50795 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33709 -0.28104 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28003 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32783 0.33094 0.34111 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41864 0.53031 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57353 0.88005 0.88843 0.89366 Alpha virt. eigenvalues -- 0.93602 0.97946 0.98265 1.06958 1.07131 Alpha virt. eigenvalues -- 1.07489 1.09162 1.12139 1.14692 1.20024 Alpha virt. eigenvalues -- 1.26118 1.28948 1.29578 1.31545 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40627 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48869 1.61266 1.62738 1.67678 Alpha virt. eigenvalues -- 1.77724 1.95838 2.00051 2.28233 2.30819 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303800 0.407682 0.438504 -0.044477 -0.049733 0.438395 2 H 0.407682 0.468676 -0.042351 -0.002376 0.002273 -0.042360 3 C 0.438504 -0.042351 5.373054 0.387639 0.397093 -0.112870 4 H -0.044477 -0.002376 0.387639 0.471766 -0.024075 0.003385 5 H -0.049733 0.002273 0.397093 -0.024075 0.474375 0.000556 6 C 0.438395 -0.042360 -0.112870 0.003385 0.000556 5.373158 7 H -0.044463 -0.002376 0.003384 -0.000062 -0.000042 0.387645 8 H -0.049756 0.002274 0.000555 -0.000042 0.001856 0.397096 9 C -0.052635 0.000010 -0.055774 0.001083 -0.006389 -0.055833 10 H 0.000010 0.000004 0.000218 -0.000016 0.000396 0.000214 11 C -0.055832 0.000214 -0.018445 0.000187 0.000460 0.093360 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010551 13 H -0.006396 0.000398 0.000461 -0.000011 -0.000005 -0.021006 14 C -0.055772 0.000218 0.093261 -0.010543 -0.021001 -0.018445 15 H 0.001083 -0.000016 -0.010544 -0.000292 -0.000563 0.000187 16 H -0.006388 0.000396 -0.021001 -0.000563 0.000959 0.000460 7 8 9 10 11 12 1 C -0.044463 -0.049756 -0.052635 0.000010 -0.055832 0.001083 2 H -0.002376 0.002274 0.000010 0.000004 0.000214 -0.000016 3 C 0.003384 0.000555 -0.055774 0.000218 -0.018445 0.000187 4 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 0.000000 5 H -0.000042 0.001856 -0.006389 0.000396 0.000460 -0.000011 6 C 0.387645 0.397096 -0.055833 0.000214 0.093360 -0.010551 7 H 0.471729 -0.024076 0.001083 -0.000016 -0.010549 -0.000292 8 H -0.024076 0.474412 -0.006396 0.000398 -0.021008 -0.000562 9 C 0.001083 -0.006396 5.303799 0.407682 0.438401 -0.044461 10 H -0.000016 0.000398 0.407682 0.468677 -0.042360 -0.002376 11 C -0.010549 -0.021008 0.438401 -0.042360 5.373150 0.387644 12 H -0.000292 -0.000562 -0.044461 -0.002376 0.387644 0.471731 13 H -0.000561 0.000959 -0.049753 0.002274 0.397095 -0.024078 14 C 0.000187 0.000461 0.438504 -0.042351 -0.112872 0.003384 15 H 0.000000 -0.000011 -0.044477 -0.002376 0.003385 -0.000062 16 H -0.000011 -0.000005 -0.049733 0.002273 0.000556 -0.000042 13 14 15 16 1 C -0.006396 -0.055772 0.001083 -0.006388 2 H 0.000398 0.000218 -0.000016 0.000396 3 C 0.000461 0.093261 -0.010544 -0.021001 4 H -0.000011 -0.010543 -0.000292 -0.000563 5 H -0.000005 -0.021001 -0.000563 0.000959 6 C -0.021006 -0.018445 0.000187 0.000460 7 H -0.000561 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049753 0.438504 -0.044477 -0.049733 10 H 0.002274 -0.042351 -0.002376 0.002273 11 C 0.397095 -0.112872 0.003385 0.000556 12 H -0.024078 0.003384 -0.000062 -0.000042 13 H 0.474412 0.000555 -0.000042 0.001856 14 C 0.000555 5.373050 0.387639 0.397092 15 H -0.000042 0.387639 0.471766 -0.024075 16 H 0.001856 0.397092 -0.024075 0.474374 Mulliken charges: 1 1 C -0.225103 2 H 0.207351 3 C -0.433372 4 H 0.218397 5 H 0.223852 6 C -0.433391 7 H 0.218420 8 H 0.223844 9 C -0.225111 10 H 0.207350 11 C -0.433386 12 H 0.218422 13 H 0.223843 14 C -0.433367 15 H 0.218398 16 H 0.223852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017752 3 C 0.008877 6 C 0.008873 9 C -0.017760 11 C 0.008879 14 C 0.008883 Electronic spatial extent (au): = 569.8899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3725 YY= -35.6419 ZZ= -36.8773 XY= -0.0006 XZ= 2.0263 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4086 YY= 3.3220 ZZ= 2.0866 XY= -0.0006 XZ= 2.0263 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0031 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0041 XXZ= 0.0003 XZZ= -0.0001 YZZ= 0.0028 YYZ= 0.0001 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6405 YYYY= -308.1960 ZZZZ= -86.4998 XXXY= -0.0040 XXXZ= 13.2484 YYYX= -0.0013 YYYZ= 0.0005 ZZZX= 2.6560 ZZZY= 0.0001 XXYY= -111.4809 XXZZ= -73.4629 YYZZ= -68.8284 XXYZ= 0.0001 YYXZ= 4.0248 ZZXY= -0.0001 N-N= 2.317584732987D+02 E-N=-1.001857716981D+03 KE= 2.312265043231D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RHF|3-21G|C6H10|RMT13|13-Oct-2015|0 ||# opt=(calcfc,ts,modredundant) freq rhf/3-21g geom=connectivity||Tit le Card Required||0,1|C,0.712744986,0.112509944,-1.2455716292|H,1.7855 999751,0.1763810567,-1.2940478281|C,-0.0001101327,1.2640237774,-0.9356 456881|H,0.4816679897,2.2203291937,-1.0413031933|H,-1.0569356337,1.287 1091091,-1.1269118856|C,0.1366669543,-1.14028427,-1.0762957268|H,0.722 4081163,-2.0172538969,-1.289774015|H,-0.9120898731,-1.260008449,-1.275 6763131|C,-0.7126528544,-0.1146667471,1.2455692496|H,-1.785484557,-0.1 789700973,1.2939846674|C,0.0006776507,-1.2657907834,0.9356016167|H,-0. 4803624601,-2.2223926236,1.0417047779|H,1.057543417,-1.2881767605,1.12 66798591|C,-0.1370822114,1.1384474206,1.076381651|H,-0.723511356,2.015 1204622,1.2893104181|H,0.9115488493,1.2588579043,1.2760567594||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=9.343e-009|RMSF=2.411 e-005|Dipole=0.0000168,-0.0000915,-0.0000275|Quadrupole=1.8970559,2.44 13739,-4.3384298,-0.0609274,0.4815942,0.4260263|PG=C01 [X(C6H10)]||@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:07:11 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=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=2,116=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optnof2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.712744986,0.112509944,-1.2455716292 H,0,1.7855999751,0.1763810567,-1.2940478281 C,0,-0.0001101327,1.2640237774,-0.9356456881 H,0,0.4816679897,2.2203291937,-1.0413031933 H,0,-1.0569356337,1.2871091091,-1.1269118856 C,0,0.1366669543,-1.14028427,-1.0762957268 H,0,0.7224081163,-2.0172538969,-1.289774015 H,0,-0.9120898731,-1.260008449,-1.2756763131 C,0,-0.7126528544,-0.1146667471,1.2455692496 H,0,-1.785484557,-0.1789700973,1.2939846674 C,0,0.0006776507,-1.2657907834,0.9356016167 H,0,-0.4803624601,-2.2223926236,1.0417047779 H,0,1.057543417,-1.2881767605,1.1266798591 C,0,-0.1370822114,1.1384474206,1.076381651 H,0,-0.723511356,2.0151204622,1.2893104181 H,0,0.9115488493,1.2588579043,1.2760567594 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0206 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0204 calculate D2E/DX2 analytically ! ! R10 R(6,13) 2.3923 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.3923 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1977 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1995 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.496 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0116 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8731 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8531 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8225 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5658 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4271 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0173 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8634 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8449 calculate D2E/DX2 analytically ! ! A13 A(1,6,13) 90.4774 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8163 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 100.5783 calculate D2E/DX2 analytically ! ! A16 A(7,6,13) 85.5704 calculate D2E/DX2 analytically ! ! A17 A(8,6,13) 122.6723 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.1994 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 118.1975 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 120.4956 calculate D2E/DX2 analytically ! ! A21 A(6,11,9) 101.8453 calculate D2E/DX2 analytically ! ! A22 A(6,11,12) 100.5746 calculate D2E/DX2 analytically ! ! A23 A(8,11,9) 90.4769 calculate D2E/DX2 analytically ! ! A24 A(8,11,12) 85.5677 calculate D2E/DX2 analytically ! ! A25 A(8,11,13) 122.6733 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 119.0193 calculate D2E/DX2 analytically ! ! A27 A(9,11,13) 118.8648 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 113.8143 calculate D2E/DX2 analytically ! ! A29 A(3,14,9) 101.8529 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 100.5655 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 96.4277 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 119.0116 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 118.8731 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8225 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0385 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4697 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2689 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7595 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8092 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4522 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0785 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.489 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2411 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,13) 67.1201 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) -177.7992 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 35.7903 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) -68.4796 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,13) -92.6006 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) -54.9519 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) -177.8568 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) 66.3908 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,9) -177.857 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 59.2382 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -56.5142 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,9) 66.3908 calculate D2E/DX2 analytically ! ! D22 D(5,3,14,15) -56.5141 calculate D2E/DX2 analytically ! ! D23 D(5,3,14,16) -172.2665 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,9) 55.0124 calculate D2E/DX2 analytically ! ! D25 D(1,6,11,12) 177.9262 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,9) 177.9253 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,12) -59.1608 calculate D2E/DX2 analytically ! ! D28 D(8,7,12,6) -35.7021 calculate D2E/DX2 analytically ! ! D29 D(6,8,11,12) -124.6087 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,6) 91.2388 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,8) 67.118 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0773 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4897 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4802 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,8) -92.601 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,12) -177.7962 calculate D2E/DX2 analytically ! ! D37 D(14,9,11,13) 35.7914 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,3) -91.2669 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,15) 18.04 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,16) 164.4712 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,3) 68.4524 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,15) 177.7593 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,16) -35.8095 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712745 0.112510 -1.245572 2 1 0 1.785600 0.176381 -1.294048 3 6 0 -0.000110 1.264024 -0.935646 4 1 0 0.481668 2.220329 -1.041303 5 1 0 -1.056936 1.287109 -1.126912 6 6 0 0.136667 -1.140284 -1.076296 7 1 0 0.722408 -2.017254 -1.289774 8 1 0 -0.912090 -1.260008 -1.275676 9 6 0 -0.712653 -0.114667 1.245569 10 1 0 -1.785485 -0.178970 1.293985 11 6 0 0.000678 -1.265791 0.935602 12 1 0 -0.480362 -2.222393 1.041705 13 1 0 1.057543 -1.288177 1.126680 14 6 0 -0.137082 1.138447 1.076382 15 1 0 -0.723511 2.015120 1.289310 16 1 0 0.911549 1.258858 1.276057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389317 2.121363 0.000000 4 H 2.130264 2.437589 1.076008 0.000000 5 H 2.127330 3.056413 1.074242 1.801535 0.000000 6 C 1.389249 2.121321 2.412299 3.378457 2.705455 7 H 2.130244 2.437710 3.378494 4.251682 3.756515 8 H 2.127158 3.056319 2.705193 3.756360 2.555566 9 C 2.879089 3.574301 2.676977 3.479712 2.777080 10 H 3.574277 4.424571 3.200163 4.043536 2.922484 11 C 2.676615 3.199554 3.146669 4.036401 3.448160 12 H 3.479498 4.042826 4.036788 5.000220 4.165566 13 H 2.776398 2.921458 3.447542 4.164300 4.022660 14 C 2.676980 3.200190 2.020590 2.457216 2.392223 15 H 3.479711 4.043556 2.457211 2.631792 2.545447 16 H 2.777093 2.922526 2.392233 2.545463 3.106443 6 7 8 9 10 6 C 0.000000 7 H 1.075984 0.000000 8 H 1.074233 1.801445 0.000000 9 C 2.676620 3.479541 2.776376 0.000000 10 H 3.199534 4.042848 2.921407 1.075847 0.000000 11 C 2.020390 2.457212 2.392264 1.389247 2.121319 12 H 2.457155 2.631451 2.546140 2.130265 2.437738 13 H 2.392277 2.546197 3.106697 2.127171 3.056328 14 C 3.146677 4.036814 3.447521 1.389317 2.121360 15 H 4.036407 5.000240 4.164275 2.130264 2.437589 16 H 3.448172 4.165594 4.022647 2.127329 3.056413 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074233 1.801426 0.000000 14 C 2.412293 3.378504 2.705211 0.000000 15 H 3.378452 4.251699 3.756378 1.076008 0.000000 16 H 2.705448 3.756520 2.555585 1.074242 1.801536 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 1.412500 -0.000057 0.277718 2 1 0 1.804740 -0.000255 1.279514 3 6 0 0.977106 1.206246 -0.256571 4 1 0 1.300654 2.125810 0.198964 5 1 0 0.822930 1.278227 -1.317252 6 6 0 0.977016 -1.206053 -0.257017 7 1 0 1.300934 -2.125872 0.197682 8 1 0 0.822590 -1.277339 -1.317700 9 6 0 -1.412503 -0.000206 -0.277721 10 1 0 -1.804710 -0.000444 -1.279529 11 6 0 -0.976889 -1.206150 0.257018 12 1 0 -1.300645 -2.126026 -0.197686 13 1 0 -0.822471 -1.277447 1.317702 14 6 0 -0.977240 1.206143 0.256574 15 1 0 -1.300880 2.125673 -0.198963 16 1 0 -0.823082 1.278137 1.317256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908210 4.0335324 2.4716455 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 231.7584732987 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Year 3 Computational\Transition States\Tutorial\chair_ts_optnof2.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=4724635. 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) = -231.619322412 A.U. after 1 cycles NFock= 1 Conv=0.80D-09 -V/T= 2.0017 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=4700597. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.32D-10 5.66D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.15D-11 2.60D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-12 5.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.05D-14 8.43D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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= 1.45D+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=4700965. 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= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03224 -0.95521 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57220 -0.52887 -0.50795 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33709 -0.28104 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28003 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32783 0.33094 0.34111 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41864 0.53031 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57353 0.88005 0.88843 0.89366 Alpha virt. eigenvalues -- 0.93602 0.97946 0.98265 1.06958 1.07131 Alpha virt. eigenvalues -- 1.07489 1.09162 1.12139 1.14692 1.20024 Alpha virt. eigenvalues -- 1.26118 1.28948 1.29578 1.31545 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38375 1.40627 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48869 1.61266 1.62738 1.67678 Alpha virt. eigenvalues -- 1.77724 1.95838 2.00051 2.28233 2.30819 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303800 0.407682 0.438504 -0.044477 -0.049733 0.438395 2 H 0.407682 0.468676 -0.042351 -0.002376 0.002273 -0.042360 3 C 0.438504 -0.042351 5.373054 0.387639 0.397093 -0.112870 4 H -0.044477 -0.002376 0.387639 0.471766 -0.024075 0.003385 5 H -0.049733 0.002273 0.397093 -0.024075 0.474375 0.000556 6 C 0.438395 -0.042360 -0.112870 0.003385 0.000556 5.373158 7 H -0.044463 -0.002376 0.003384 -0.000062 -0.000042 0.387645 8 H -0.049756 0.002274 0.000555 -0.000042 0.001856 0.397096 9 C -0.052635 0.000010 -0.055774 0.001083 -0.006389 -0.055833 10 H 0.000010 0.000004 0.000218 -0.000016 0.000396 0.000214 11 C -0.055832 0.000214 -0.018445 0.000187 0.000460 0.093360 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010551 13 H -0.006396 0.000398 0.000461 -0.000011 -0.000005 -0.021006 14 C -0.055772 0.000218 0.093261 -0.010543 -0.021001 -0.018445 15 H 0.001083 -0.000016 -0.010544 -0.000292 -0.000563 0.000187 16 H -0.006388 0.000396 -0.021001 -0.000563 0.000959 0.000460 7 8 9 10 11 12 1 C -0.044463 -0.049756 -0.052635 0.000010 -0.055832 0.001083 2 H -0.002376 0.002274 0.000010 0.000004 0.000214 -0.000016 3 C 0.003384 0.000555 -0.055774 0.000218 -0.018445 0.000187 4 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 0.000000 5 H -0.000042 0.001856 -0.006389 0.000396 0.000460 -0.000011 6 C 0.387645 0.397096 -0.055833 0.000214 0.093360 -0.010551 7 H 0.471729 -0.024076 0.001083 -0.000016 -0.010549 -0.000292 8 H -0.024076 0.474412 -0.006396 0.000398 -0.021008 -0.000562 9 C 0.001083 -0.006396 5.303799 0.407682 0.438401 -0.044461 10 H -0.000016 0.000398 0.407682 0.468677 -0.042360 -0.002376 11 C -0.010549 -0.021008 0.438401 -0.042360 5.373150 0.387644 12 H -0.000292 -0.000562 -0.044461 -0.002376 0.387644 0.471731 13 H -0.000561 0.000959 -0.049753 0.002274 0.397095 -0.024078 14 C 0.000187 0.000461 0.438504 -0.042351 -0.112872 0.003384 15 H 0.000000 -0.000011 -0.044477 -0.002376 0.003385 -0.000062 16 H -0.000011 -0.000005 -0.049733 0.002273 0.000556 -0.000042 13 14 15 16 1 C -0.006396 -0.055772 0.001083 -0.006388 2 H 0.000398 0.000218 -0.000016 0.000396 3 C 0.000461 0.093261 -0.010544 -0.021001 4 H -0.000011 -0.010543 -0.000292 -0.000563 5 H -0.000005 -0.021001 -0.000563 0.000959 6 C -0.021006 -0.018445 0.000187 0.000460 7 H -0.000561 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049753 0.438504 -0.044477 -0.049733 10 H 0.002274 -0.042351 -0.002376 0.002273 11 C 0.397095 -0.112872 0.003385 0.000556 12 H -0.024078 0.003384 -0.000062 -0.000042 13 H 0.474412 0.000555 -0.000042 0.001856 14 C 0.000555 5.373050 0.387639 0.397092 15 H -0.000042 0.387639 0.471766 -0.024075 16 H 0.001856 0.397092 -0.024075 0.474374 Mulliken charges: 1 1 C -0.225103 2 H 0.207351 3 C -0.433372 4 H 0.218397 5 H 0.223852 6 C -0.433391 7 H 0.218420 8 H 0.223844 9 C -0.225111 10 H 0.207350 11 C -0.433386 12 H 0.218422 13 H 0.223843 14 C -0.433367 15 H 0.218398 16 H 0.223852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017752 3 C 0.008877 6 C 0.008873 9 C -0.017760 11 C 0.008879 14 C 0.008883 APT charges: 1 1 C -0.212399 2 H 0.027459 3 C 0.084151 4 H 0.018021 5 H -0.009710 6 C 0.084180 7 H 0.018035 8 H -0.009742 9 C -0.212413 10 H 0.027460 11 C 0.084184 12 H 0.018035 13 H -0.009742 14 C 0.084175 15 H 0.018019 16 H -0.009711 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184941 3 C 0.092462 6 C 0.092472 9 C -0.184953 11 C 0.092477 14 C 0.092483 Electronic spatial extent (au): = 569.8899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3725 YY= -35.6419 ZZ= -36.8773 XY= -0.0006 XZ= 2.0263 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4086 YY= 3.3220 ZZ= 2.0866 XY= -0.0006 XZ= 2.0263 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0031 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0041 XXZ= 0.0003 XZZ= -0.0001 YZZ= 0.0028 YYZ= 0.0001 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6405 YYYY= -308.1960 ZZZZ= -86.4998 XXXY= -0.0040 XXXZ= 13.2484 YYYX= -0.0013 YYYZ= 0.0005 ZZZX= 2.6560 ZZZY= 0.0001 XXYY= -111.4809 XXZZ= -73.4629 YYZZ= -68.8284 XXYZ= 0.0001 YYXZ= 4.0248 ZZXY= -0.0001 N-N= 2.317584732987D+02 E-N=-1.001857717052D+03 KE= 2.312265043508D+02 Exact polarizability: 64.163 -0.001 70.941 5.803 0.000 49.761 Approx polarizability: 63.866 0.000 69.192 7.401 0.000 45.874 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 --- -817.9982 -0.0004 0.0007 0.0008 1.2770 2.7701 Low frequencies --- 3.8446 209.5821 395.9733 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0405321 2.5565755 0.4526414 Diagonal vibrational hyperpolarizability: 0.0022542 0.0108678 0.0008286 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 -- -817.9982 209.5821 395.9733 Red. masses -- 9.8841 2.2190 6.7660 Frc consts -- 3.8967 0.0574 0.6250 IR Inten -- 5.8526 1.5756 0.0000 Raman Activ -- 0.0001 0.0000 16.9193 Depolar (P) -- 0.5062 0.4298 0.3837 Depolar (U) -- 0.6721 0.6012 0.5546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 13 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1983 422.0793 497.1313 Red. masses -- 4.3760 1.9979 1.8038 Frc consts -- 0.4531 0.2097 0.2627 IR Inten -- 0.0000 6.3494 0.0000 Raman Activ -- 17.2228 0.0000 3.8843 Depolar (P) -- 0.7500 0.7490 0.5423 Depolar (U) -- 0.8571 0.8565 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1318 574.8227 876.2320 Red. masses -- 1.5775 2.6374 1.6030 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2935 0.0000 171.6891 Raman Activ -- 0.0000 36.2125 0.0005 Depolar (P) -- 0.7496 0.7495 0.7241 Depolar (U) -- 0.8569 0.8568 0.8400 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.12 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 13 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6612 905.2246 909.6446 Red. masses -- 1.3912 1.1816 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0082 30.2026 0.0001 Raman Activ -- 9.7493 0.0001 0.7405 Depolar (P) -- 0.7224 0.7432 0.7500 Depolar (U) -- 0.8388 0.8527 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.30 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 8 1 -0.13 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 13 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 15 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 16 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1476 1087.1431 1097.0925 Red. masses -- 1.2973 1.9467 1.2732 Frc consts -- 0.7939 1.3556 0.9029 IR Inten -- 3.4818 0.0000 38.3773 Raman Activ -- 0.0001 36.3785 0.0000 Depolar (P) -- 0.1541 0.1282 0.7435 Depolar (U) -- 0.2670 0.2273 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4052 1135.3074 1137.2934 Red. masses -- 1.0524 1.7031 1.0262 Frc consts -- 0.7604 1.2933 0.7820 IR Inten -- 0.0001 4.2863 2.7796 Raman Activ -- 3.5621 0.0000 0.0000 Depolar (P) -- 0.7500 0.7310 0.7113 Depolar (U) -- 0.8571 0.8446 0.8313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 0.24 -0.12 0.06 5 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 8 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 0.26 0.16 0.10 -0.31 -0.27 -0.10 -0.24 -0.12 -0.06 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.8974 1221.9419 1247.3404 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9774 12.6123 7.7095 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 8 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 16 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1389 1367.7384 1391.5723 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6086 2.1359 IR Inten -- 6.2042 2.9344 0.0000 Raman Activ -- 0.0000 0.0002 23.8873 Depolar (P) -- 0.7490 0.3018 0.2107 Depolar (U) -- 0.8565 0.4636 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.7759 1414.4293 1575.1625 Red. masses -- 1.3658 1.9616 1.4009 Frc consts -- 1.6039 2.3122 2.0479 IR Inten -- 0.0007 1.1707 4.9109 Raman Activ -- 26.0971 0.0156 0.0000 Depolar (P) -- 0.7500 0.7500 0.7326 Depolar (U) -- 0.8571 0.8571 0.8456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 4 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.08 0.20 -0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.07 0.19 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 15 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 -0.08 -0.20 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9222 1677.6810 1679.4547 Red. masses -- 1.2443 1.4318 1.2231 Frc consts -- 1.8908 2.3744 2.0325 IR Inten -- 0.0000 0.1977 11.5428 Raman Activ -- 18.3277 0.0025 0.0001 Depolar (P) -- 0.7500 0.7460 0.7470 Depolar (U) -- 0.8571 0.8545 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.01 -0.11 0.34 -0.03 0.07 -0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.28 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.01 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6924 1731.9311 3299.1719 Red. masses -- 1.2185 2.5153 1.0604 Frc consts -- 2.0280 4.4454 6.8002 IR Inten -- 0.0001 0.0000 18.3788 Raman Activ -- 18.7432 3.3352 1.5802 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.25 3 6 -0.01 0.05 -0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 4 1 0.06 -0.15 0.32 0.03 -0.02 0.22 0.13 0.37 0.19 5 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.31 6 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 0.02 0.01 7 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.09 -0.26 0.13 8 1 -0.07 0.33 -0.05 0.04 -0.32 0.06 -0.03 -0.01 -0.19 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.25 11 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 -0.02 0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.09 0.26 0.13 13 1 0.07 0.33 0.05 0.04 0.32 0.06 -0.03 0.01 -0.19 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.13 -0.37 0.19 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.31 34 35 36 A A A Frequencies -- 3299.6903 3303.9928 3306.0404 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7929 6.8392 6.8074 IR Inten -- 0.6182 0.0636 42.0966 Raman Activ -- 47.1389 149.1769 0.1980 Depolar (P) -- 0.7500 0.2680 0.3337 Depolar (U) -- 0.8571 0.4227 0.5004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.02 0.00 0.05 0.14 0.00 0.36 -0.01 0.00 -0.02 3 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.09 0.26 0.14 -0.11 -0.31 -0.16 -0.10 -0.30 -0.16 5 1 -0.04 0.01 -0.27 0.04 -0.01 0.24 0.05 -0.01 0.33 6 6 0.00 -0.04 -0.02 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.13 0.37 -0.19 -0.10 0.28 -0.15 0.11 -0.32 0.17 8 1 0.06 0.02 0.36 0.04 0.01 0.22 -0.06 -0.02 -0.34 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.02 0.00 0.05 -0.14 0.00 -0.36 0.01 0.00 0.02 11 6 0.00 0.04 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 -0.13 -0.37 -0.20 0.10 0.28 0.15 -0.11 -0.32 -0.17 13 1 0.06 -0.02 0.36 -0.04 0.01 -0.22 0.06 -0.02 0.34 14 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.09 -0.26 0.14 0.11 -0.31 0.16 0.10 -0.30 0.16 16 1 -0.04 -0.01 -0.27 -0.04 -0.01 -0.24 -0.05 -0.01 -0.33 37 38 39 A A A Frequencies -- 3316.9251 3319.4974 3372.4941 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0510 7.0353 7.4693 IR Inten -- 26.5530 0.0004 6.2309 Raman Activ -- 0.0002 319.8530 0.0164 Depolar (P) -- 0.5596 0.1416 0.6852 Depolar (U) -- 0.7177 0.2481 0.8132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1302 3378.4797 3383.0010 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4994 IR Inten -- 0.0012 0.0066 43.2865 Raman Activ -- 124.7816 93.1179 0.0134 Depolar (P) -- 0.6438 0.7500 0.7495 Depolar (U) -- 0.7833 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.10 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.37 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.10 -0.29 -0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.36 0.05 -0.03 0.37 -0.06 0.03 -0.37 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.09 0.28 -0.13 -0.10 0.28 -0.14 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.11949 447.43442 730.17801 X 0.99990 -0.00004 0.01382 Y 0.00004 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59082 4.03353 2.47165 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.2 (Joules/Mol) 95.77155 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 569.72 603.13 607.28 715.26 (Kelvin) 759.86 827.04 1260.70 1261.32 1302.41 1308.77 1466.32 1564.15 1578.47 1593.31 1633.45 1636.31 1676.03 1758.10 1794.64 1823.13 1967.87 2002.16 2031.23 2035.05 2266.30 2310.56 2413.81 2416.36 2418.14 2491.86 4746.77 4747.51 4753.70 4756.65 4772.31 4776.01 4852.26 4860.37 4860.87 4867.38 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814251D-57 -57.089242 -131.452837 Total V=0 0.129332D+14 13.111706 30.190818 Vib (Bot) 0.217157D-69 -69.663227 -160.405508 Vib (Bot) 1 0.947836D+00 -0.023267 -0.053573 Vib (Bot) 2 0.451445D+00 -0.345395 -0.795302 Vib (Bot) 3 0.419126D+00 -0.377655 -0.869584 Vib (Bot) 4 0.415349D+00 -0.381587 -0.878637 Vib (Bot) 5 0.331444D+00 -0.479590 -1.104297 Vib (Bot) 6 0.303347D+00 -0.518060 -1.192878 Vib (Bot) 7 0.266467D+00 -0.574356 -1.322503 Vib (V=0) 0.344922D+01 0.537721 1.238147 Vib (V=0) 1 0.157163D+01 0.196351 0.452114 Vib (V=0) 2 0.117365D+01 0.069538 0.160117 Vib (V=0) 3 0.115243D+01 0.061615 0.141874 Vib (V=0) 4 0.115001D+01 0.060702 0.139772 Vib (V=0) 5 0.109988D+01 0.041345 0.095200 Vib (V=0) 6 0.108482D+01 0.035359 0.081418 Vib (V=0) 7 0.106657D+01 0.027991 0.064451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108188 11.762037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024497 0.000083886 -0.000030518 2 1 -0.000001320 -0.000001411 0.000024485 3 6 0.000030297 -0.000043251 -0.000000025 4 1 -0.000006278 -0.000014949 -0.000010895 5 1 0.000005371 0.000003119 -0.000000981 6 6 -0.000022251 -0.000015155 0.000010169 7 1 0.000015722 0.000003289 0.000006469 8 1 -0.000006421 -0.000014102 0.000002737 9 6 0.000014729 0.000081453 0.000038912 10 1 0.000001170 0.000001340 -0.000023673 11 6 0.000026727 -0.000021552 -0.000016348 12 1 -0.000019209 0.000005316 -0.000001774 13 1 0.000008421 -0.000009058 -0.000004389 14 6 -0.000024895 -0.000046163 -0.000004259 15 1 0.000008036 -0.000015222 0.000009096 16 1 -0.000005602 0.000002460 0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083886 RMS 0.000024105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060302 RMS 0.000011175 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06588 0.00623 0.01189 0.01190 0.01445 Eigenvalues --- 0.01874 0.02163 0.02604 0.03178 0.03399 Eigenvalues --- 0.03898 0.04064 0.04925 0.05390 0.06054 Eigenvalues --- 0.06292 0.06671 0.06778 0.07513 0.08091 Eigenvalues --- 0.08859 0.09181 0.10599 0.12714 0.13780 Eigenvalues --- 0.14379 0.17230 0.17306 0.29870 0.34500 Eigenvalues --- 0.37469 0.38747 0.38899 0.38991 0.39176 Eigenvalues --- 0.39196 0.39406 0.39670 0.39827 0.45868 Eigenvalues --- 0.51503 0.54467 Eigenvectors required to have negative eigenvalues: R6 R9 A17 A25 R2 1 -0.55871 0.43370 -0.15907 -0.15905 0.14485 R14 R13 R3 D33 D8 1 0.14485 -0.14271 -0.14270 -0.13423 -0.13406 Angle between quadratic step and forces= 67.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037965 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62543 -0.00006 0.00000 -0.00009 -0.00009 2.62534 R3 2.62530 0.00003 0.00000 0.00004 0.00004 2.62534 R4 2.03336 -0.00002 0.00000 -0.00003 -0.00003 2.03333 R5 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R6 3.81836 0.00001 0.00000 -0.00030 -0.00030 3.81806 R7 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81798 -0.00001 0.00000 0.00008 0.00008 3.81806 R10 4.52075 0.00000 0.00000 -0.00005 -0.00005 4.52070 R11 4.52072 0.00000 0.00000 -0.00002 -0.00002 4.52070 R12 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R13 2.62530 0.00002 0.00000 0.00004 0.00004 2.62534 R14 2.62543 -0.00006 0.00000 -0.00009 -0.00009 2.62534 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R17 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R18 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 A1 2.06294 0.00000 0.00000 -0.00011 -0.00011 2.06283 A2 2.06297 0.00000 0.00000 -0.00014 -0.00014 2.06283 A3 2.10305 0.00000 0.00000 0.00009 0.00009 2.10314 A4 2.07714 -0.00001 0.00000 -0.00007 -0.00007 2.07707 A5 2.07473 0.00000 0.00000 0.00002 0.00002 2.07474 A6 1.77767 0.00000 0.00000 -0.00005 -0.00005 1.77762 A7 1.98658 0.00000 0.00000 -0.00006 -0.00006 1.98651 A8 1.75520 0.00001 0.00000 0.00008 0.00008 1.75528 A9 1.68297 0.00000 0.00000 0.00019 0.00019 1.68316 A10 2.07724 0.00000 0.00000 -0.00017 -0.00017 2.07707 A11 2.07456 0.00000 0.00000 0.00019 0.00019 2.07474 A12 1.77753 0.00000 0.00000 0.00009 0.00009 1.77762 A13 1.57913 0.00000 0.00000 0.00041 0.00041 1.57954 A14 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A15 1.75542 0.00000 0.00000 -0.00014 -0.00014 1.75528 A16 1.49349 -0.00001 0.00000 -0.00051 -0.00051 1.49297 A17 2.14104 0.00000 0.00000 -0.00012 -0.00012 2.14092 A18 2.06297 0.00000 0.00000 -0.00014 -0.00014 2.06283 A19 2.06294 0.00000 0.00000 -0.00011 -0.00011 2.06283 A20 2.10305 0.00000 0.00000 0.00010 0.00010 2.10314 A21 1.77754 0.00000 0.00000 0.00009 0.00009 1.77762 A22 1.75536 0.00000 0.00000 -0.00007 -0.00007 1.75528 A23 1.57912 0.00000 0.00000 0.00042 0.00042 1.57954 A24 1.49344 -0.00001 0.00000 -0.00046 -0.00046 1.49297 A25 2.14105 0.00000 0.00000 -0.00014 -0.00014 2.14092 A26 2.07728 0.00000 0.00000 -0.00020 -0.00020 2.07707 A27 2.07458 0.00001 0.00000 0.00016 0.00016 2.07474 A28 1.98644 -0.00001 0.00000 0.00008 0.00008 1.98651 A29 1.77767 0.00000 0.00000 -0.00005 -0.00005 1.77762 A30 1.75520 0.00001 0.00000 0.00009 0.00009 1.75528 A31 1.68298 0.00000 0.00000 0.00018 0.00018 1.68316 A32 2.07714 -0.00001 0.00000 -0.00007 -0.00007 2.07707 A33 2.07473 0.00000 0.00000 0.00002 0.00002 2.07474 A34 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 D1 0.31483 0.00001 0.00000 0.00073 0.00073 0.31556 D2 2.87054 0.00000 0.00000 0.00050 0.00050 2.87103 D3 -1.59294 0.00000 0.00000 0.00070 0.00070 -1.59224 D4 3.10249 0.00000 0.00000 0.00019 0.00019 3.10268 D5 -0.62499 -0.00001 0.00000 -0.00004 -0.00004 -0.62503 D6 1.19472 0.00000 0.00000 0.00016 0.00016 1.19487 D7 -0.31553 0.00000 0.00000 -0.00004 -0.00004 -0.31556 D8 -2.87087 -0.00001 0.00000 -0.00016 -0.00016 -2.87103 D9 1.59246 -0.00001 0.00000 -0.00021 -0.00021 1.59224 D10 1.17147 -0.00001 0.00000 -0.00039 -0.00039 1.17108 D11 -3.10318 0.00000 0.00000 0.00050 0.00050 -3.10268 D12 0.62466 0.00000 0.00000 0.00037 0.00037 0.62503 D13 -1.19519 0.00000 0.00000 0.00032 0.00032 -1.19487 D14 -1.61619 -0.00001 0.00000 0.00015 0.00015 -1.61604 D15 -0.95909 -0.00001 0.00000 -0.00041 -0.00041 -0.95950 D16 -3.10419 0.00000 0.00000 -0.00035 -0.00035 -3.10453 D17 1.15874 0.00000 0.00000 -0.00035 -0.00035 1.15839 D18 -3.10419 0.00000 0.00000 -0.00034 -0.00034 -3.10453 D19 1.03390 0.00000 0.00000 -0.00028 -0.00028 1.03362 D20 -0.98636 0.00000 0.00000 -0.00028 -0.00028 -0.98664 D21 1.15874 0.00000 0.00000 -0.00034 -0.00034 1.15839 D22 -0.98636 0.00000 0.00000 -0.00028 -0.00028 -0.98664 D23 -3.00662 0.00000 0.00000 -0.00028 -0.00028 -3.00690 D24 0.96015 -0.00001 0.00000 -0.00065 -0.00065 0.95950 D25 3.10540 -0.00001 0.00000 -0.00086 -0.00086 3.10453 D26 3.10538 -0.00001 0.00000 -0.00085 -0.00085 3.10453 D27 -1.03255 -0.00002 0.00000 -0.00107 -0.00107 -1.03362 D28 -0.62312 0.00000 0.00000 -0.00005 -0.00005 -0.62316 D29 -2.17483 -0.00001 0.00000 -0.00095 -0.00095 -2.17578 D30 1.59242 -0.00001 0.00000 -0.00017 -0.00017 1.59224 D31 1.17143 -0.00001 0.00000 -0.00035 -0.00035 1.17108 D32 -0.31551 0.00000 0.00000 -0.00006 -0.00006 -0.31556 D33 -2.87089 -0.00001 0.00000 -0.00015 -0.00015 -2.87103 D34 -1.19520 0.00000 0.00000 0.00033 0.00033 -1.19487 D35 -1.61619 0.00000 0.00000 0.00015 0.00015 -1.61604 D36 -3.10313 0.00000 0.00000 0.00045 0.00045 -3.10268 D37 0.62468 0.00000 0.00000 0.00035 0.00035 0.62503 D38 -1.59291 0.00000 0.00000 0.00066 0.00066 -1.59224 D39 0.31486 0.00001 0.00000 0.00071 0.00071 0.31556 D40 2.87056 0.00000 0.00000 0.00047 0.00047 2.87103 D41 1.19472 0.00000 0.00000 0.00015 0.00015 1.19487 D42 3.10248 0.00000 0.00000 0.00020 0.00020 3.10268 D43 -0.62499 -0.00001 0.00000 -0.00004 -0.00004 -0.62503 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-6.515245D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0206 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0204 -DE/DX = 0.0 ! ! R10 R(6,13) 2.3923 -DE/DX = 0.0 ! ! R11 R(8,11) 2.3923 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1977 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1995 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.496 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0116 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8731 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8531 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8225 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5658 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4271 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0173 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8634 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8449 -DE/DX = 0.0 ! ! A13 A(1,6,13) 90.4774 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A15 A(7,6,11) 100.5783 -DE/DX = 0.0 ! ! A16 A(7,6,13) 85.5704 -DE/DX = 0.0 ! ! A17 A(8,6,13) 122.6723 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1994 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.1975 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.4956 -DE/DX = 0.0 ! ! A21 A(6,11,9) 101.8453 -DE/DX = 0.0 ! ! A22 A(6,11,12) 100.5746 -DE/DX = 0.0 ! ! A23 A(8,11,9) 90.4769 -DE/DX = 0.0 ! ! A24 A(8,11,12) 85.5677 -DE/DX = 0.0 ! ! A25 A(8,11,13) 122.6733 -DE/DX = 0.0 ! ! A26 A(9,11,12) 119.0193 -DE/DX = 0.0 ! ! A27 A(9,11,13) 118.8648 -DE/DX = 0.0 ! ! A28 A(12,11,13) 113.8143 -DE/DX = 0.0 ! ! A29 A(3,14,9) 101.8529 -DE/DX = 0.0 ! ! A30 A(3,14,15) 100.5655 -DE/DX = 0.0 ! ! A31 A(3,14,16) 96.4277 -DE/DX = 0.0 ! ! A32 A(9,14,15) 119.0116 -DE/DX = 0.0 ! ! A33 A(9,14,16) 118.8731 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8225 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0385 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4697 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2689 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7595 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8092 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4522 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0785 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.489 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2411 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) 67.1201 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -177.7992 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 35.7903 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) -68.4796 -DE/DX = 0.0 ! ! D14 D(3,1,6,13) -92.6006 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) -54.9519 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) -177.8568 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) 66.3908 -DE/DX = 0.0 ! ! D18 D(4,3,14,9) -177.857 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 59.2382 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -56.5142 -DE/DX = 0.0 ! ! D21 D(5,3,14,9) 66.3908 -DE/DX = 0.0 ! ! D22 D(5,3,14,15) -56.5141 -DE/DX = 0.0 ! ! D23 D(5,3,14,16) -172.2665 -DE/DX = 0.0 ! ! D24 D(1,6,11,9) 55.0124 -DE/DX = 0.0 ! ! D25 D(1,6,11,12) 177.9262 -DE/DX = 0.0 ! ! D26 D(7,6,11,9) 177.9253 -DE/DX = 0.0 ! ! D27 D(7,6,11,12) -59.1608 -DE/DX = 0.0 ! ! D28 D(8,7,12,6) -35.7021 -DE/DX = 0.0 ! ! D29 D(6,8,11,12) -124.6087 -DE/DX = 0.0 ! ! D30 D(10,9,11,6) 91.2388 -DE/DX = 0.0 ! ! D31 D(10,9,11,8) 67.118 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0773 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4897 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4802 -DE/DX = 0.0 ! ! D35 D(14,9,11,8) -92.601 -DE/DX = 0.0 ! ! D36 D(14,9,11,12) -177.7962 -DE/DX = 0.0 ! ! D37 D(14,9,11,13) 35.7914 -DE/DX = 0.0 ! ! D38 D(10,9,14,3) -91.2669 -DE/DX = 0.0 ! ! D39 D(10,9,14,15) 18.04 -DE/DX = 0.0 ! ! D40 D(10,9,14,16) 164.4712 -DE/DX = 0.0 ! ! D41 D(11,9,14,3) 68.4524 -DE/DX = 0.0 ! ! D42 D(11,9,14,15) 177.7593 -DE/DX = 0.0 ! ! D43 D(11,9,14,16) -35.8095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RHF|3-21G|C6H10|RMT13|13-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.712744986,0.112509944,-1.2455716292|H,1.7855 999751,0.1763810567,-1.2940478281|C,-0.0001101327,1.2640237774,-0.9356 456881|H,0.4816679897,2.2203291937,-1.0413031933|H,-1.0569356337,1.287 1091091,-1.1269118856|C,0.1366669543,-1.14028427,-1.0762957268|H,0.722 4081163,-2.0172538969,-1.289774015|H,-0.9120898731,-1.260008449,-1.275 6763131|C,-0.7126528544,-0.1146667471,1.2455692496|H,-1.785484557,-0.1 789700973,1.2939846674|C,0.0006776507,-1.2657907834,0.9356016167|H,-0. 4803624601,-2.2223926236,1.0417047779|H,1.057543417,-1.2881767605,1.12 66798591|C,-0.1370822114,1.1384474206,1.076381651|H,-0.723511356,2.015 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WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 14:07:19 2015.