Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_TS_chair.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; --------------------- Chair TS optimization --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.29528 -0.21084 0.62052 H 0.29707 -0.19617 1.69601 C 0.19934 1.00433 -0.04449 H 0.12904 1.93063 0.49092 H 0.19281 1.05093 -1.11741 C 0.38907 -1.4437 -0.01141 H 0.39203 -1.51955 -1.08268 H 0.46119 -2.35506 0.54882 C -1.83201 -0.33388 -1.43277 H -1.88537 -0.35552 -2.50682 C -1.71804 -1.54573 -0.76455 H -1.68382 -2.47624 -1.29616 H -1.66077 -1.58542 0.30714 C -1.88164 0.90407 -0.80578 H -1.83254 0.9869 0.26385 H -1.97022 1.81253 -1.36834 Add virtual bond connecting atoms C11 and H7 Dist= 4.03D+00. Add virtual bond connecting atoms H13 and C6 Dist= 3.93D+00. Add virtual bond connecting atoms C14 and H5 Dist= 3.97D+00. Add virtual bond connecting atoms H15 and C3 Dist= 3.88D+00. Add virtual bond connecting atoms H15 and H4 Dist= 4.14D+00. 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) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,15) 2.0552 calculate D2E/DX2 analytically ! ! R7 R(4,15) 2.1886 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1029 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(6,13) 2.0793 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.1341 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3886 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8434 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8434 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3133 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4277 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(1,3,15) 89.3717 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4511 calculate D2E/DX2 analytically ! ! A8 A(5,3,15) 98.2935 calculate D2E/DX2 analytically ! ! A9 A(3,5,14) 81.6576 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.4277 calculate D2E/DX2 analytically ! ! A12 A(1,6,13) 85.6532 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4511 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 98.6692 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 85.89 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 81.3406 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.8434 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.8434 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 124.3133 calculate D2E/DX2 analytically ! ! A20 A(7,11,9) 89.9257 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 84.5589 calculate D2E/DX2 analytically ! ! A22 A(7,11,13) 95.5364 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 121.4277 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 117.4511 calculate D2E/DX2 analytically ! ! A26 A(6,13,11) 84.0982 calculate D2E/DX2 analytically ! ! A27 A(5,14,9) 87.7128 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 95.5731 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 86.8224 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 121.4277 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 117.4511 calculate D2E/DX2 analytically ! ! A33 A(3,15,14) 84.055 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 100.2278 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) -80.6838 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,15) 99.3162 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 82.4908 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) -97.5092 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) 90.748 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,14) -89.252 calculate D2E/DX2 analytically ! ! D15 D(15,3,5,14) -3.5568 calculate D2E/DX2 analytically ! ! D16 D(1,3,15,14) -114.4418 calculate D2E/DX2 analytically ! ! D17 D(5,3,15,14) 6.9404 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,9) -114.2736 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,15) 6.7788 calculate D2E/DX2 analytically ! ! D20 D(3,5,14,16) 124.0677 calculate D2E/DX2 analytically ! ! D21 D(1,6,7,11) -86.8902 calculate D2E/DX2 analytically ! ! D22 D(8,6,7,11) 93.1098 calculate D2E/DX2 analytically ! ! D23 D(13,6,7,11) 3.2527 calculate D2E/DX2 analytically ! ! D24 D(1,6,13,11) 114.4127 calculate D2E/DX2 analytically ! ! D25 D(7,6,13,11) -6.4339 calculate D2E/DX2 analytically ! ! D26 D(8,6,13,11) -123.5996 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,9) 115.0113 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,12) -123.3941 calculate D2E/DX2 analytically ! ! D29 D(6,7,11,13) -6.2638 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,7) 83.5742 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,7) -96.4258 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,5) -84.8698 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,5) 95.1302 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,16) -180.0 calculate D2E/DX2 analytically ! ! D42 D(7,11,13,6) 3.2107 calculate D2E/DX2 analytically ! ! D43 D(9,11,13,6) -90.0569 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,6) 89.9431 calculate D2E/DX2 analytically ! ! D45 D(5,14,15,3) -3.5177 calculate D2E/DX2 analytically ! ! D46 D(5,14,15,4) 20.7139 calculate D2E/DX2 analytically ! ! D47 D(9,14,15,3) 87.174 calculate D2E/DX2 analytically ! ! D48 D(9,14,15,4) 111.4056 calculate D2E/DX2 analytically ! ! D49 D(16,14,15,3) -92.826 calculate D2E/DX2 analytically ! ! D50 D(16,14,15,4) -68.5944 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 0.295280 -0.210840 0.620520 2 1 0 0.297069 -0.196170 1.696015 3 6 0 0.199338 1.004333 -0.044491 4 1 0 0.129038 1.930631 0.490916 5 1 0 0.192811 1.050926 -1.117414 6 6 0 0.389066 -1.443705 -0.011414 7 1 0 0.392028 -1.519546 -1.082682 8 1 0 0.461188 -2.355057 0.548824 9 6 0 -1.832012 -0.333883 -1.432767 10 1 0 -1.885368 -0.355522 -2.506821 11 6 0 -1.718045 -1.545735 -0.764547 12 1 0 -1.683822 -2.476244 -1.296160 13 1 0 -1.660766 -1.585424 0.307144 14 6 0 -1.881636 0.904065 -0.805778 15 1 0 -1.832539 0.986897 0.263851 16 1 0 -1.970215 1.812529 -1.368342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075596 0.000000 3 C 1.388557 2.116629 0.000000 4 H 2.151821 2.450261 1.072208 0.000000 5 H 2.150109 3.079204 1.073954 1.834305 0.000000 6 C 1.388557 2.116629 2.455602 3.421417 2.735861 7 H 2.150109 3.079204 2.735861 3.801197 2.578414 8 H 2.151821 2.450261 3.421417 4.298930 3.801197 9 C 2.959138 3.786981 2.800806 3.560097 2.473267 10 H 3.815288 4.738380 3.501181 4.274430 2.868340 11 C 2.784570 3.454905 3.270731 4.131951 3.243228 12 H 3.566870 4.251561 4.150588 5.089268 3.999328 13 H 2.411183 2.773465 3.207878 3.949660 3.523557 14 C 2.831308 3.495174 2.218122 2.603472 2.102859 15 H 2.467672 2.825946 2.055214 2.188602 2.452353 16 H 3.630711 4.308796 2.666969 2.806716 2.306878 6 7 8 9 10 6 C 0.000000 7 H 1.073954 0.000000 8 H 1.072208 1.834305 0.000000 9 C 2.860968 2.544545 3.642885 0.000000 10 H 3.547428 2.927397 4.340671 1.075596 0.000000 11 C 2.239985 2.134081 2.670018 1.388557 2.116629 12 H 2.648315 2.295646 2.831910 2.151821 2.450261 13 H 2.079273 2.479903 2.270117 2.150109 3.079204 14 C 3.361417 3.334683 4.236230 1.388557 2.116629 15 H 3.304410 3.611663 4.063380 2.150109 3.079204 16 H 4.243880 4.094449 5.191918 2.151821 2.450261 11 12 13 14 15 11 C 0.000000 12 H 1.072208 0.000000 13 H 1.073954 1.834305 0.000000 14 C 2.455602 3.421417 2.735861 0.000000 15 H 2.735861 3.801197 2.578414 1.073954 0.000000 16 H 3.421417 4.298930 3.801197 1.072208 1.834305 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 -1.436410 0.216338 -0.238032 2 1 0 -2.045383 0.322584 -1.118242 3 6 0 -0.856753 1.361552 0.291660 4 1 0 -1.007447 2.323428 -0.157467 5 1 0 -0.239078 1.316121 1.169037 6 6 0 -1.281704 -1.057000 0.293728 7 1 0 -0.685282 -1.223390 1.171209 8 1 0 -1.751392 -1.910639 -0.153846 9 6 0 1.453413 -0.220603 0.225109 10 1 0 2.103029 -0.337046 1.074431 11 6 0 0.857539 -1.361058 -0.296800 12 1 0 1.035156 -2.329169 0.128455 13 1 0 0.199765 -1.305532 -1.143929 14 6 0 1.265913 1.060270 -0.277185 15 1 0 0.628563 1.236894 -1.123332 16 1 0 1.750082 1.909758 0.162795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5732430 3.6650889 2.2741606 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 227.9629411870 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= 1.02D-02 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=4724362. 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) = -231.556243719 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -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 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=4700606. 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= 7.72D-02 1.37D-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= 4.50D-03 2.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.07D-05 1.58D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-07 1.36D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-09 6.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-11 5.61D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.72D-14 3.58D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 303 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 -- -11.17386 -11.17199 -11.17146 -11.16913 -11.16288 Alpha occ. eigenvalues -- -11.16247 -1.09606 -1.03701 -0.95624 -0.87603 Alpha occ. eigenvalues -- -0.77642 -0.74250 -0.66186 -0.64483 -0.61093 Alpha occ. eigenvalues -- -0.59109 -0.54371 -0.52626 -0.51909 -0.50462 Alpha occ. eigenvalues -- -0.44682 -0.32307 -0.26009 Alpha virt. eigenvalues -- 0.11806 0.17246 0.27554 0.28450 0.30167 Alpha virt. eigenvalues -- 0.30444 0.32099 0.35956 0.36748 0.37676 Alpha virt. eigenvalues -- 0.38667 0.38968 0.40744 0.53490 0.54316 Alpha virt. eigenvalues -- 0.57748 0.59363 0.84767 0.91120 0.92063 Alpha virt. eigenvalues -- 0.92847 0.99940 1.00762 1.04331 1.06192 Alpha virt. eigenvalues -- 1.06451 1.06676 1.13471 1.16509 1.19610 Alpha virt. eigenvalues -- 1.20187 1.27915 1.29945 1.33154 1.33926 Alpha virt. eigenvalues -- 1.36976 1.38076 1.39829 1.41463 1.42931 Alpha virt. eigenvalues -- 1.48224 1.55740 1.65778 1.66127 1.71198 Alpha virt. eigenvalues -- 1.73985 1.84261 1.94781 2.20888 2.21415 Alpha virt. eigenvalues -- 2.41345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.297791 0.404638 0.432855 -0.046988 -0.048599 0.437068 2 H 0.404638 0.450056 -0.038766 -0.001241 0.001737 -0.038681 3 C 0.432855 -0.038766 5.394374 0.392528 0.402927 -0.092351 4 H -0.046988 -0.001241 0.392528 0.457955 -0.019527 0.002295 5 H -0.048599 0.001737 0.402927 -0.019527 0.436672 0.001656 6 C 0.437068 -0.038681 -0.092351 0.002295 0.001656 5.376758 7 H -0.048611 0.001736 0.001627 -0.000002 0.001257 0.401644 8 H -0.047132 -0.001254 0.002291 -0.000043 -0.000001 0.391922 9 C -0.020650 -0.000027 -0.034791 0.001014 -0.010857 -0.027824 10 H -0.000067 0.000001 0.000151 -0.000007 0.000256 0.000110 11 C -0.037009 0.000184 -0.012817 0.000084 0.000435 0.031896 12 H 0.000961 -0.000006 0.000083 0.000000 -0.000001 -0.003617 13 H -0.013361 0.000295 0.000354 -0.000003 0.000072 -0.022121 14 C -0.032684 0.000155 0.034203 -0.005565 -0.020544 -0.009939 15 H -0.011552 0.000309 -0.022945 -0.001684 0.000076 0.000306 16 H 0.000889 -0.000005 -0.003476 0.000004 -0.001048 0.000043 7 8 9 10 11 12 1 C -0.048611 -0.047132 -0.020650 -0.000067 -0.037009 0.000961 2 H 0.001736 -0.001254 -0.000027 0.000001 0.000184 -0.000006 3 C 0.001627 0.002291 -0.034791 0.000151 -0.012817 0.000083 4 H -0.000002 -0.000043 0.001014 -0.000007 0.000084 0.000000 5 H 0.001257 -0.000001 -0.010857 0.000256 0.000435 -0.000001 6 C 0.401644 0.391922 -0.027824 0.000110 0.031896 -0.003617 7 H 0.435258 -0.019696 -0.008506 0.000239 -0.017626 -0.001122 8 H -0.019696 0.457071 0.000782 -0.000005 -0.003780 -0.000001 9 C -0.008506 0.000782 5.284862 0.404857 0.437966 -0.046852 10 H 0.000239 -0.000005 0.404857 0.450442 -0.038337 -0.001314 11 C -0.017626 -0.003780 0.437966 -0.038337 5.378306 0.392218 12 H -0.001122 -0.000001 -0.046852 -0.001314 0.392218 0.458956 13 H 0.000151 -0.001117 -0.049378 0.001745 0.405388 -0.020099 14 C 0.000285 0.000044 0.430537 -0.038954 -0.091576 0.002297 15 H 0.000050 -0.000001 -0.048722 0.001737 0.001751 -0.000002 16 H 0.000000 0.000000 -0.046783 -0.001284 0.002272 -0.000042 13 14 15 16 1 C -0.013361 -0.032684 -0.011552 0.000889 2 H 0.000295 0.000155 0.000309 -0.000005 3 C 0.000354 0.034203 -0.022945 -0.003476 4 H -0.000003 -0.005565 -0.001684 0.000004 5 H 0.000072 -0.020544 0.000076 -0.001048 6 C -0.022121 -0.009939 0.000306 0.000043 7 H 0.000151 0.000285 0.000050 0.000000 8 H -0.001117 0.000044 -0.000001 0.000000 9 C -0.049378 0.430537 -0.048722 -0.046783 10 H 0.001745 -0.038954 0.001737 -0.001284 11 C 0.405388 -0.091576 0.001751 0.002272 12 H -0.020099 0.002297 -0.000002 -0.000042 13 H 0.441613 0.001671 0.001264 0.000000 14 C 0.001671 5.385657 0.404197 0.392062 15 H 0.001264 0.404197 0.439307 -0.019932 16 H 0.000000 0.392062 -0.019932 0.457631 Mulliken charges: 1 1 C -0.267548 2 H 0.220871 3 C -0.456246 4 H 0.221180 5 H 0.255487 6 C -0.449165 7 H 0.253317 8 H 0.220920 9 C -0.265627 10 H 0.220430 11 C -0.449355 12 H 0.218542 13 H 0.253527 14 C -0.451843 15 H 0.255842 16 H 0.219669 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046677 3 C 0.020422 6 C 0.025072 9 C -0.045198 11 C 0.022714 14 C 0.023667 APT charges: 1 1 C -0.541853 2 H 0.519228 3 C -0.839217 4 H 0.537655 5 H 0.306621 6 C -0.842208 7 H 0.308229 8 H 0.552413 9 C -0.549544 10 H 0.527168 11 C -0.838316 12 H 0.544467 13 H 0.298327 14 C -0.837007 15 H 0.298480 16 H 0.555559 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022625 3 C 0.005059 6 C 0.018433 9 C -0.022376 11 C 0.004477 14 C 0.017032 Electronic spatial extent (au): = 597.4470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0333 Y= 0.0085 Z= 0.0373 Tot= 0.0507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6949 YY= -35.3300 ZZ= -39.3613 XY= 1.5958 XZ= 5.3061 YZ= -0.9364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2328 YY= 4.1321 ZZ= 0.1008 XY= 1.5958 XZ= 5.3061 YZ= -0.9364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7490 YYY= -0.0065 ZZZ= 0.2519 XYY= -0.0466 XXY= -0.3042 XXZ= 0.1996 XZZ= -0.3780 YZZ= 0.0395 YYZ= 0.0107 XYZ= 0.0767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.9516 YYYY= -311.5612 ZZZZ= -85.3841 XXXY= 8.3135 XXXZ= 26.9620 YYYX= 5.0307 YYYZ= -4.8846 ZZZX= 10.2901 ZZZY= -1.8641 XXYY= -120.4425 XXZZ= -84.1832 YYZZ= -71.9237 XXYZ= -1.0355 YYXZ= 9.6077 ZZXY= 0.6918 N-N= 2.279629411870D+02 E-N=-9.939334700822D+02 KE= 2.311519156324D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.107 1.665 79.231 3.119 -0.782 39.946 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 0.034806433 0.001930090 -0.007740108 2 1 -0.001976161 -0.000203319 0.000584377 3 6 -0.013486003 -0.014903151 -0.013238617 4 1 0.004708850 0.000003312 0.000019411 5 1 0.030707995 0.004172507 0.006861816 6 6 -0.017416226 0.017587710 -0.012785075 7 1 0.028525342 0.000626309 0.006312206 8 1 0.001938438 0.000378791 0.000063753 9 6 -0.029167843 -0.005149394 0.008906321 10 1 0.002147780 0.000162845 -0.000586595 11 6 0.013662770 0.015175636 0.010667856 12 1 -0.003340599 0.000023583 0.000011666 13 1 -0.032534081 -0.004503831 -0.006859062 14 6 0.016804782 -0.014760401 0.014064524 15 1 -0.033946935 -0.000294592 -0.006280086 16 1 -0.001434543 -0.000246096 -0.000002387 ------------------------------------------------------------------- Cartesian Forces: Max 0.034806433 RMS 0.013726253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018344822 RMS 0.005679718 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 --- -0.05575 0.00232 0.00679 0.01133 0.01311 Eigenvalues --- 0.01534 0.01721 0.01734 0.01820 0.02179 Eigenvalues --- 0.02346 0.02629 0.02743 0.02937 0.03312 Eigenvalues --- 0.04695 0.05348 0.05904 0.06274 0.07428 Eigenvalues --- 0.08626 0.09052 0.10158 0.11082 0.15069 Eigenvalues --- 0.15232 0.15337 0.18204 0.31778 0.32253 Eigenvalues --- 0.32923 0.35059 0.37273 0.38591 0.39084 Eigenvalues --- 0.40264 0.40320 0.40375 0.40557 0.43320 Eigenvalues --- 0.48464 0.54042 Eigenvectors required to have negative eigenvalues: A14 A26 A22 A16 A33 1 -0.21878 0.21563 -0.21281 0.21117 -0.19372 A28 A8 A9 A34 D21 1 0.19350 0.19346 -0.18892 -0.18663 0.16650 RFO step: Lambda0=6.373071048D-06 Lambda=-3.86088926D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.02626314 RMS(Int)= 0.00080275 Iteration 2 RMS(Cart)= 0.00067345 RMS(Int)= 0.00034701 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00034701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 0.00058 0.00000 0.00041 0.00041 2.03299 R2 2.62399 -0.01443 0.00000 -0.00968 -0.00977 2.61422 R3 2.62399 -0.01490 0.00000 -0.01184 -0.01193 2.61207 R4 2.02618 -0.00164 0.00000 -0.00060 -0.00099 2.02519 R5 2.02948 -0.01214 0.00000 -0.01236 -0.01220 2.01727 R6 3.88379 0.01356 0.00000 0.08998 0.09031 3.97410 R7 4.13586 0.00655 0.00000 0.05326 0.05320 4.18906 R8 3.97383 0.01630 0.00000 0.10855 0.10858 4.08241 R9 2.02948 -0.01072 0.00000 -0.01182 -0.01192 2.01756 R10 2.02618 -0.00016 0.00000 0.00011 0.00011 2.02629 R11 3.92926 0.01834 0.00000 0.11603 0.11599 4.04525 R12 4.03283 0.01584 0.00000 0.10177 0.10169 4.13452 R13 2.03258 0.00048 0.00000 0.00042 0.00042 2.03300 R14 2.62399 -0.01558 0.00000 -0.01174 -0.01165 2.61234 R15 2.62399 -0.01124 0.00000 -0.00834 -0.00825 2.61574 R16 2.02618 -0.00013 0.00000 0.00014 0.00014 2.02632 R17 2.02948 -0.01260 0.00000 -0.01320 -0.01307 2.01641 R18 2.02948 -0.01174 0.00000 -0.01348 -0.01361 2.01587 R19 2.02618 -0.00009 0.00000 0.00034 0.00034 2.02652 A1 2.05675 0.00193 0.00000 0.00468 0.00464 2.06140 A2 2.05675 0.00182 0.00000 0.00410 0.00407 2.06083 A3 2.16968 -0.00375 0.00000 -0.00878 -0.00943 2.16025 A4 2.11931 -0.00196 0.00000 -0.00343 -0.00412 2.11520 A5 2.11396 0.00144 0.00000 0.00177 0.00073 2.11469 A6 1.55983 0.00073 0.00000 -0.00188 -0.00179 1.55804 A7 2.04991 0.00053 0.00000 0.00166 0.00153 2.05144 A8 1.71555 0.00584 0.00000 0.07211 0.07208 1.78762 A9 1.42519 -0.00563 0.00000 -0.07070 -0.07051 1.35469 A10 2.11396 0.00248 0.00000 0.00481 0.00342 2.11738 A11 2.11931 -0.00139 0.00000 -0.00067 -0.00111 2.11820 A12 1.49493 0.00294 0.00000 0.00672 0.00667 1.50160 A13 2.04991 -0.00109 0.00000 -0.00415 -0.00463 2.04528 A14 1.72210 0.00399 0.00000 0.06709 0.06692 1.78902 A15 1.49906 -0.00083 0.00000 -0.00989 -0.00979 1.48927 A16 1.41966 -0.00446 0.00000 -0.06610 -0.06613 1.35353 A17 2.05675 0.00119 0.00000 0.00332 0.00319 2.05995 A18 2.05675 0.00113 0.00000 0.00172 0.00160 2.05835 A19 2.16968 -0.00232 0.00000 -0.00504 -0.00534 2.16433 A20 1.56950 -0.00120 0.00000 -0.01028 -0.01036 1.55914 A21 1.47583 0.00132 0.00000 0.00112 0.00107 1.47690 A22 1.66743 0.00546 0.00000 0.07253 0.07260 1.74003 A23 2.11931 -0.00099 0.00000 -0.00075 -0.00124 2.11808 A24 2.11396 0.00168 0.00000 0.00449 0.00373 2.11769 A25 2.04991 -0.00069 0.00000 -0.00374 -0.00474 2.04516 A26 1.46779 -0.00506 0.00000 -0.07344 -0.07331 1.39448 A27 1.53088 0.00162 0.00000 0.00459 0.00425 1.53513 A28 1.66806 0.00388 0.00000 0.06054 0.06028 1.72834 A29 1.51534 -0.00150 0.00000 -0.01452 -0.01413 1.50121 A30 2.11396 0.00330 0.00000 0.00984 0.00904 2.12300 A31 2.11931 -0.00169 0.00000 -0.00277 -0.00304 2.11627 A32 2.04991 -0.00161 0.00000 -0.00708 -0.00746 2.04245 A33 1.46704 -0.00425 0.00000 -0.06267 -0.06262 1.40442 A34 1.74931 -0.00394 0.00000 -0.06022 -0.06018 1.68912 D1 0.00000 0.00081 0.00000 0.02123 0.02137 0.02137 D2 3.14159 -0.00435 0.00000 -0.04575 -0.04572 3.09588 D3 -1.40820 0.00307 0.00000 0.03773 0.03788 -1.37032 D4 -3.14159 -0.00445 0.00000 -0.02026 -0.02001 3.12158 D5 0.00000 -0.00961 0.00000 -0.08724 -0.08710 -0.08710 D6 1.73340 -0.00219 0.00000 -0.00376 -0.00350 1.72990 D7 3.14159 0.00329 0.00000 0.03962 0.03979 -3.10180 D8 0.00000 -0.00420 0.00000 -0.03540 -0.03540 -0.03540 D9 1.43974 -0.00313 0.00000 -0.04278 -0.04263 1.39711 D10 0.00000 0.00855 0.00000 0.08111 0.08116 0.08116 D11 3.14159 0.00105 0.00000 0.00609 0.00597 -3.13562 D12 -1.70186 0.00213 0.00000 -0.00129 -0.00126 -1.70311 D13 1.58385 0.00431 0.00000 0.04007 0.04033 1.62418 D14 -1.55774 -0.00064 0.00000 -0.02434 -0.02439 -1.58213 D15 -0.06208 -0.00043 0.00000 -0.00250 -0.00277 -0.06485 D16 -1.99739 -0.00002 0.00000 0.00159 0.00173 -1.99565 D17 0.12113 0.00200 0.00000 0.00856 0.00921 0.13035 D18 -1.99445 -0.00164 0.00000 -0.00326 -0.00335 -1.99780 D19 0.11831 0.00187 0.00000 0.00778 0.00835 0.12666 D20 2.16539 0.00009 0.00000 -0.00125 -0.00105 2.16434 D21 -1.51652 -0.00622 0.00000 -0.05013 -0.05042 -1.56694 D22 1.62507 0.00099 0.00000 0.02200 0.02175 1.64682 D23 0.05677 0.00003 0.00000 -0.00095 -0.00087 0.05590 D24 1.99688 0.00173 0.00000 0.00451 0.00492 2.00180 D25 -0.11229 -0.00118 0.00000 -0.00142 -0.00158 -0.11387 D26 -2.15722 0.00005 0.00000 0.00427 0.00420 -2.15302 D27 2.00733 0.00063 0.00000 0.00575 0.00568 2.01300 D28 -2.15363 -0.00031 0.00000 0.00609 0.00555 -2.14808 D29 -0.10932 -0.00124 0.00000 -0.00177 -0.00192 -0.11124 D30 1.45865 -0.00169 0.00000 -0.03400 -0.03413 1.42452 D31 0.00000 -0.00258 0.00000 -0.02904 -0.02911 -0.02911 D32 3.14159 0.00409 0.00000 0.04492 0.04499 -3.09660 D33 -1.68295 0.00301 0.00000 0.00271 0.00242 -1.68052 D34 3.14159 0.00213 0.00000 0.00767 0.00744 -3.13415 D35 0.00000 0.00879 0.00000 0.08164 0.08154 0.08154 D36 -1.48126 0.00330 0.00000 0.03997 0.03982 -1.44144 D37 3.14159 -0.00226 0.00000 -0.03366 -0.03379 3.10781 D38 0.00000 0.00271 0.00000 0.02600 0.02614 0.02614 D39 1.66033 -0.00140 0.00000 0.00326 0.00330 1.66363 D40 0.00000 -0.00696 0.00000 -0.07038 -0.07031 -0.07031 D41 3.14159 -0.00200 0.00000 -0.01072 -0.01039 3.13121 D42 0.05604 0.00007 0.00000 -0.00122 -0.00109 0.05494 D43 -1.57179 -0.00208 0.00000 -0.03399 -0.03437 -1.60616 D44 1.56980 0.00433 0.00000 0.03713 0.03675 1.60656 D45 -0.06140 -0.00036 0.00000 -0.00199 -0.00216 -0.06355 D46 0.36153 -0.00247 0.00000 -0.01465 -0.01412 0.34741 D47 1.52147 0.00424 0.00000 0.04106 0.04128 1.56275 D48 1.94439 0.00213 0.00000 0.02839 0.02931 1.97371 D49 -1.62012 -0.00054 0.00000 -0.01631 -0.01623 -1.63635 D50 -1.19720 -0.00264 0.00000 -0.02898 -0.02819 -1.22539 Item Value Threshold Converged? Maximum Force 0.018345 0.000450 NO RMS Force 0.005680 0.000300 NO Maximum Displacement 0.121731 0.001800 NO RMS Displacement 0.026498 0.001200 NO Predicted change in Energy=-1.590039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298254 -0.207645 0.604075 2 1 0 0.275698 -0.196856 1.679598 3 6 0 0.196046 1.000433 -0.062154 4 1 0 0.116575 1.924953 0.473989 5 1 0 0.254485 1.050778 -1.126859 6 6 0 0.380312 -1.431753 -0.032658 7 1 0 0.442272 -1.500985 -1.096253 8 1 0 0.453020 -2.346019 0.522850 9 6 0 -1.832686 -0.338752 -1.414315 10 1 0 -1.860583 -0.358014 -2.489598 11 6 0 -1.716969 -1.543239 -0.745861 12 1 0 -1.682922 -2.474627 -1.276096 13 1 0 -1.725183 -1.589286 0.320151 14 6 0 -1.873118 0.894254 -0.786585 15 1 0 -1.879399 0.980958 0.276620 16 1 0 -1.954385 1.803056 -1.350052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075814 0.000000 3 C 1.383387 2.115076 0.000000 4 H 2.144272 2.445585 1.071682 0.000000 5 H 2.140485 3.071359 1.067495 1.829184 0.000000 6 C 1.382246 2.113703 2.439335 3.404956 2.715892 7 H 2.141163 3.071457 2.717918 3.782696 2.558847 8 H 2.145505 2.447123 3.406906 4.284482 3.781427 9 C 2.938026 3.746694 2.781638 3.534073 2.523828 10 H 3.775447 4.687416 3.459420 4.231305 2.883620 11 C 2.768982 3.415600 3.255357 4.108317 3.280353 12 H 3.549551 4.214328 4.132823 5.065303 4.025457 13 H 2.466545 2.791143 3.247141 3.970594 3.603174 14 C 2.804100 3.448187 2.194884 2.571044 2.160319 15 H 2.502434 2.828433 2.103002 2.216753 2.555012 16 H 3.596654 4.260482 2.631966 2.762402 2.344108 6 7 8 9 10 6 C 0.000000 7 H 1.067645 0.000000 8 H 1.072267 1.826387 0.000000 9 C 2.828602 2.574370 3.606409 0.000000 10 H 3.494435 2.924198 4.287162 1.075817 0.000000 11 C 2.218034 2.187894 2.638737 1.382393 2.113291 12 H 2.625006 2.344520 2.795531 2.145577 2.446263 13 H 2.140654 2.590726 2.314801 2.140973 3.070676 14 C 3.325156 3.345758 4.198203 1.384191 2.113903 15 H 3.320108 3.665375 4.070575 2.145479 3.073298 16 H 4.201230 4.089629 5.149581 2.146225 2.444911 11 12 13 14 15 11 C 0.000000 12 H 1.072284 0.000000 13 H 1.067038 1.825820 0.000000 14 C 2.442829 3.409569 2.722999 0.000000 15 H 2.728263 3.793494 2.575234 1.066754 0.000000 16 H 3.408681 4.286927 3.788152 1.072390 1.824153 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 -1.430569 0.181908 -0.245173 2 1 0 -2.008640 0.264814 -1.148687 3 6 0 -0.882431 1.335631 0.286078 4 1 0 -1.043086 2.289706 -0.174826 5 1 0 -0.335351 1.316085 1.202521 6 6 0 -1.239317 -1.077449 0.291525 7 1 0 -0.705010 -1.215918 1.205422 8 1 0 -1.678810 -1.947306 -0.155635 9 6 0 1.444827 -0.187027 0.232301 10 1 0 2.063877 -0.280749 1.107158 11 6 0 0.884547 -1.336380 -0.293136 12 1 0 1.078993 -2.299048 0.137275 13 1 0 0.295495 -1.310083 -1.182460 14 6 0 1.224806 1.082555 -0.273403 15 1 0 0.645972 1.241046 -1.155330 16 1 0 1.675384 1.946020 0.175405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923399 3.7183954 2.3092281 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 228.8529983992 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= 9.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.001291 0.004138 -0.012163 Ang= 1.48 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=4724377. 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) = -231.572078700 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0015 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 0.030642428 0.001794526 -0.003634867 2 1 -0.002203229 -0.000158166 0.000293058 3 6 -0.015360409 -0.010270332 -0.011000569 4 1 0.005221656 0.000859415 -0.000219991 5 1 0.026898865 0.004178989 0.002564848 6 6 -0.017522211 0.010895705 -0.010446854 7 1 0.025164336 0.000415335 0.002048678 8 1 0.002084834 0.000190156 -0.000008344 9 6 -0.026862812 -0.003546542 0.004711177 10 1 0.002283556 0.000162621 -0.000342544 11 6 0.015222645 0.009629758 0.008799161 12 1 -0.003173830 -0.000116684 0.000007557 13 1 -0.028146022 -0.003789999 -0.002063817 14 6 0.018550540 -0.009387913 0.010745202 15 1 -0.030886776 -0.000683422 -0.001427059 16 1 -0.001913572 -0.000173448 -0.000025637 ------------------------------------------------------------------- Cartesian Forces: Max 0.030886776 RMS 0.011961529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014814003 RMS 0.004329179 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 --- -0.05572 0.00347 0.00681 0.01140 0.01308 Eigenvalues --- 0.01533 0.01720 0.01734 0.01819 0.02178 Eigenvalues --- 0.02348 0.02634 0.02742 0.02947 0.03311 Eigenvalues --- 0.04687 0.05335 0.05877 0.06244 0.07411 Eigenvalues --- 0.08614 0.09030 0.10130 0.11057 0.15057 Eigenvalues --- 0.15220 0.15324 0.18174 0.31715 0.32239 Eigenvalues --- 0.32869 0.35050 0.37259 0.38590 0.39085 Eigenvalues --- 0.40264 0.40325 0.40379 0.40644 0.43316 Eigenvalues --- 0.48463 0.54083 Eigenvectors required to have negative eigenvalues: A14 A26 A22 A16 A33 1 0.21698 -0.21342 0.21131 -0.21031 0.19242 A8 A28 A9 A34 D21 1 -0.19197 -0.19155 0.18691 0.18491 -0.16859 RFO step: Lambda0=2.056728398D-06 Lambda=-3.35400669D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.02716580 RMS(Int)= 0.00086335 Iteration 2 RMS(Cart)= 0.00072605 RMS(Int)= 0.00036999 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00036999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00034 0.00000 0.00014 0.00014 2.03314 R2 2.61422 -0.00821 0.00000 -0.00477 -0.00484 2.60938 R3 2.61207 -0.00851 0.00000 -0.00609 -0.00617 2.60589 R4 2.02519 -0.00089 0.00000 -0.00042 -0.00084 2.02434 R5 2.01727 -0.00682 0.00000 -0.00606 -0.00591 2.01137 R6 3.97410 0.01116 0.00000 0.08548 0.08582 4.05992 R7 4.18906 0.00582 0.00000 0.05586 0.05583 4.24489 R8 4.08241 0.01333 0.00000 0.10000 0.09999 4.18240 R9 2.01756 -0.00593 0.00000 -0.00605 -0.00615 2.01140 R10 2.02629 -0.00003 0.00000 0.00021 0.00021 2.02650 R11 4.04525 0.01481 0.00000 0.10666 0.10661 4.15186 R12 4.13452 0.01290 0.00000 0.09309 0.09303 4.22755 R13 2.03300 0.00028 0.00000 0.00013 0.00013 2.03313 R14 2.61234 -0.00893 0.00000 -0.00589 -0.00583 2.60652 R15 2.61574 -0.00642 0.00000 -0.00436 -0.00428 2.61147 R16 2.02632 0.00000 0.00000 0.00026 0.00026 2.02659 R17 2.01641 -0.00703 0.00000 -0.00644 -0.00632 2.01009 R18 2.01587 -0.00652 0.00000 -0.00720 -0.00731 2.00856 R19 2.02652 0.00001 0.00000 0.00035 0.00035 2.02687 A1 2.06140 0.00125 0.00000 0.00369 0.00363 2.06503 A2 2.06083 0.00119 0.00000 0.00319 0.00315 2.06398 A3 2.16025 -0.00260 0.00000 -0.00836 -0.00902 2.15123 A4 2.11520 -0.00132 0.00000 -0.00334 -0.00418 2.11101 A5 2.11469 0.00073 0.00000 -0.00093 -0.00215 2.11254 A6 1.55804 0.00041 0.00000 -0.00339 -0.00330 1.55475 A7 2.05144 0.00029 0.00000 0.00010 -0.00020 2.05124 A8 1.78762 0.00596 0.00000 0.07720 0.07720 1.86482 A9 1.35469 -0.00572 0.00000 -0.07519 -0.07506 1.27963 A10 2.11738 0.00131 0.00000 0.00053 -0.00096 2.11643 A11 2.11820 -0.00088 0.00000 -0.00100 -0.00150 2.11671 A12 1.50160 0.00195 0.00000 0.00365 0.00363 1.50523 A13 2.04528 -0.00086 0.00000 -0.00441 -0.00500 2.04027 A14 1.78902 0.00455 0.00000 0.07239 0.07231 1.86133 A15 1.48927 -0.00074 0.00000 -0.00876 -0.00868 1.48059 A16 1.35353 -0.00483 0.00000 -0.07140 -0.07152 1.28201 A17 2.05995 0.00077 0.00000 0.00292 0.00280 2.06275 A18 2.05835 0.00067 0.00000 0.00177 0.00165 2.06000 A19 2.16433 -0.00156 0.00000 -0.00586 -0.00623 2.15811 A20 1.55914 -0.00098 0.00000 -0.01028 -0.01037 1.54877 A21 1.47690 0.00081 0.00000 0.00020 0.00015 1.47706 A22 1.74003 0.00569 0.00000 0.07768 0.07779 1.81782 A23 2.11808 -0.00069 0.00000 -0.00126 -0.00181 2.11627 A24 2.11769 0.00099 0.00000 0.00127 0.00031 2.11800 A25 2.04516 -0.00069 0.00000 -0.00482 -0.00586 2.03930 A26 1.39448 -0.00545 0.00000 -0.07837 -0.07828 1.31620 A27 1.53513 0.00113 0.00000 0.00292 0.00261 1.53774 A28 1.72834 0.00429 0.00000 0.06682 0.06663 1.79497 A29 1.50121 -0.00127 0.00000 -0.01277 -0.01239 1.48882 A30 2.12300 0.00213 0.00000 0.00519 0.00417 2.12717 A31 2.11627 -0.00113 0.00000 -0.00204 -0.00242 2.11385 A32 2.04245 -0.00125 0.00000 -0.00646 -0.00694 2.03551 A33 1.40442 -0.00467 0.00000 -0.06938 -0.06936 1.33506 A34 1.68912 -0.00443 0.00000 -0.06768 -0.06756 1.62156 D1 0.02137 0.00132 0.00000 0.02765 0.02775 0.04912 D2 3.09588 -0.00419 0.00000 -0.04750 -0.04744 3.04844 D3 -1.37032 0.00317 0.00000 0.04112 0.04121 -1.32910 D4 3.12158 -0.00326 0.00000 -0.01513 -0.01494 3.10664 D5 -0.08710 -0.00877 0.00000 -0.09028 -0.09013 -0.17723 D6 1.72990 -0.00140 0.00000 -0.00165 -0.00148 1.72841 D7 -3.10180 0.00333 0.00000 0.04168 0.04175 -3.06005 D8 -0.03540 -0.00375 0.00000 -0.03752 -0.03750 -0.07290 D9 1.39711 -0.00327 0.00000 -0.04542 -0.04526 1.35185 D10 0.08116 0.00790 0.00000 0.08443 0.08441 0.16557 D11 -3.13562 0.00082 0.00000 0.00523 0.00516 -3.13046 D12 -1.70311 0.00130 0.00000 -0.00267 -0.00260 -1.70571 D13 1.62418 0.00408 0.00000 0.04257 0.04276 1.66694 D14 -1.58213 -0.00130 0.00000 -0.03005 -0.03009 -1.61221 D15 -0.06485 -0.00042 0.00000 -0.00210 -0.00239 -0.06724 D16 -1.99565 0.00005 0.00000 -0.00029 -0.00016 -1.99581 D17 0.13035 0.00163 0.00000 0.00729 0.00792 0.13827 D18 -1.99780 -0.00108 0.00000 -0.00299 -0.00311 -2.00091 D19 0.12666 0.00151 0.00000 0.00651 0.00705 0.13371 D20 2.16434 0.00007 0.00000 -0.00172 -0.00146 2.16288 D21 -1.56694 -0.00547 0.00000 -0.05104 -0.05116 -1.61810 D22 1.64682 0.00133 0.00000 0.02485 0.02463 1.67145 D23 0.05590 0.00002 0.00000 -0.00159 -0.00151 0.05439 D24 2.00180 0.00123 0.00000 0.00572 0.00610 2.00790 D25 -0.11387 -0.00079 0.00000 0.00052 0.00038 -0.11349 D26 -2.15302 0.00016 0.00000 0.00536 0.00522 -2.14780 D27 2.01300 0.00050 0.00000 0.00663 0.00660 2.01960 D28 -2.14808 -0.00014 0.00000 0.00656 0.00602 -2.14206 D29 -0.11124 -0.00083 0.00000 0.00019 0.00007 -0.11117 D30 1.42452 -0.00219 0.00000 -0.03874 -0.03882 1.38569 D31 -0.02911 -0.00260 0.00000 -0.03276 -0.03279 -0.06191 D32 -3.09660 0.00400 0.00000 0.04636 0.04639 -3.05021 D33 -1.68052 0.00185 0.00000 -0.00031 -0.00052 -1.68105 D34 -3.13415 0.00145 0.00000 0.00568 0.00551 -3.12865 D35 0.08154 0.00804 0.00000 0.08479 0.08469 0.16623 D36 -1.44144 0.00331 0.00000 0.04313 0.04296 -1.39848 D37 3.10781 -0.00257 0.00000 -0.03762 -0.03767 3.07013 D38 0.02614 0.00262 0.00000 0.03013 0.03027 0.05640 D39 1.66363 -0.00073 0.00000 0.00476 0.00474 1.66837 D40 -0.07031 -0.00661 0.00000 -0.07599 -0.07589 -0.14620 D41 3.13121 -0.00142 0.00000 -0.00825 -0.00795 3.12325 D42 0.05494 0.00004 0.00000 -0.00181 -0.00168 0.05326 D43 -1.60616 -0.00258 0.00000 -0.03852 -0.03876 -1.64492 D44 1.60656 0.00376 0.00000 0.03729 0.03693 1.64349 D45 -0.06355 -0.00033 0.00000 -0.00138 -0.00156 -0.06511 D46 0.34741 -0.00185 0.00000 -0.01185 -0.01125 0.33616 D47 1.56275 0.00411 0.00000 0.04492 0.04500 1.60774 D48 1.97371 0.00259 0.00000 0.03445 0.03531 2.00902 D49 -1.63635 -0.00088 0.00000 -0.01997 -0.01993 -1.65627 D50 -1.22539 -0.00240 0.00000 -0.03044 -0.02961 -1.25500 Item Value Threshold Converged? Maximum Force 0.014814 0.000450 NO RMS Force 0.004329 0.000300 NO Maximum Displacement 0.116939 0.001800 NO RMS Displacement 0.027412 0.001200 NO Predicted change in Energy=-1.392800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297108 -0.205232 0.585646 2 1 0 0.248896 -0.198110 1.660432 3 6 0 0.188161 0.998042 -0.082888 4 1 0 0.103744 1.921060 0.454198 5 1 0 0.313876 1.052802 -1.138387 6 6 0 0.368005 -1.423447 -0.056624 7 1 0 0.491468 -1.485098 -1.112028 8 1 0 0.442034 -2.340158 0.494881 9 6 0 -1.829288 -0.342553 -1.394868 10 1 0 -1.829844 -0.360048 -2.470610 11 6 0 -1.710986 -1.541804 -0.723825 12 1 0 -1.678192 -2.474304 -1.252465 13 1 0 -1.787065 -1.592866 0.335912 14 6 0 -1.861400 0.887252 -0.765363 15 1 0 -1.927199 0.975139 0.291836 16 1 0 -1.937903 1.796582 -1.328995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.380824 2.115097 0.000000 4 H 2.139108 2.442734 1.071237 0.000000 5 H 2.134296 3.066332 1.064369 1.826022 0.000000 6 C 1.378980 2.112799 2.428301 3.393597 2.702767 7 H 2.134930 3.066221 2.705015 3.768992 2.544242 8 H 2.141764 2.446259 3.397330 4.274818 3.767780 9 C 2.909098 3.697915 2.754740 3.504226 2.570204 10 H 3.726740 4.627407 3.408515 4.182908 2.892490 11 C 2.744736 3.366205 3.235488 4.083186 3.317214 12 H 3.525500 4.168896 4.111980 5.040557 4.052385 13 H 2.516281 2.800863 3.284771 3.992095 3.686065 14 C 2.770902 3.393500 2.163042 2.533353 2.213229 15 H 2.535181 2.825768 2.148416 2.246298 2.659697 16 H 3.559267 4.206847 2.590482 2.713594 2.379086 6 7 8 9 10 6 C 0.000000 7 H 1.064387 0.000000 8 H 1.072379 1.820914 0.000000 9 C 2.790578 2.602176 3.566579 0.000000 10 H 3.433466 2.915472 4.228050 1.075885 0.000000 11 C 2.186634 2.237123 2.599636 1.379311 2.112329 12 H 2.592539 2.388656 2.750740 2.141839 2.444781 13 H 2.197069 2.701825 2.356395 2.135572 3.065655 14 C 3.288144 3.359197 4.160553 1.381928 2.112965 15 H 3.338054 3.724722 4.079913 2.142631 3.069741 16 H 4.159895 4.088807 5.109133 2.142903 2.442542 11 12 13 14 15 11 C 0.000000 12 H 1.072423 0.000000 13 H 1.063692 1.819816 0.000000 14 C 2.434063 3.401601 2.714649 0.000000 15 H 2.722741 3.787549 2.572204 1.062885 0.000000 16 H 3.400374 4.279459 3.779289 1.072574 1.817134 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 -1.417879 0.162001 -0.253482 2 1 0 -1.961063 0.228993 -1.179767 3 6 0 -0.888153 1.320022 0.280423 4 1 0 -1.051572 2.268551 -0.189828 5 1 0 -0.416462 1.318764 1.234565 6 6 0 -1.204454 -1.087575 0.289285 7 1 0 -0.738212 -1.205048 1.238884 8 1 0 -1.623435 -1.967723 -0.157695 9 6 0 1.429807 -0.167966 0.241148 10 1 0 2.013687 -0.247180 1.141335 11 6 0 0.891136 -1.321480 -0.289640 12 1 0 1.092591 -2.280910 0.145103 13 1 0 0.375820 -1.314440 -1.220145 14 6 0 1.191573 1.093885 -0.269442 15 1 0 0.677721 1.239788 -1.188350 16 1 0 1.618752 1.965881 0.186141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5980139 3.7940224 2.3505844 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 229.7838812906 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= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.001175 0.004344 -0.006892 Ang= 0.94 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=4724462. 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) = -231.585802353 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0013 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 0.027441852 0.001698967 -0.000611198 2 1 -0.002385005 -0.000129706 0.000079170 3 6 -0.016143249 -0.007593333 -0.009340879 4 1 0.005593212 0.001583697 -0.000261041 5 1 0.023065868 0.004101202 0.000290586 6 6 -0.017234855 0.006621460 -0.008514150 7 1 0.021715309 0.000158529 -0.000413990 8 1 0.002252960 0.000066409 0.000033421 9 6 -0.025193624 -0.002500372 0.001640990 10 1 0.002406688 0.000150362 -0.000155339 11 6 0.015959563 0.006256065 0.007379411 12 1 -0.003043968 -0.000199036 -0.000122298 13 1 -0.023983992 -0.003158312 0.000512235 14 6 0.019654472 -0.005993058 0.008348467 15 1 -0.027761748 -0.000913929 0.001291114 16 1 -0.002343484 -0.000148947 -0.000156499 ------------------------------------------------------------------- Cartesian Forces: Max 0.027761748 RMS 0.010708066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011835879 RMS 0.003453164 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 --- -0.05565 0.00593 0.00705 0.01172 0.01304 Eigenvalues --- 0.01531 0.01719 0.01733 0.01817 0.02175 Eigenvalues --- 0.02354 0.02652 0.02737 0.02996 0.03308 Eigenvalues --- 0.04663 0.05296 0.05830 0.06191 0.07360 Eigenvalues --- 0.08575 0.08958 0.10041 0.10974 0.15015 Eigenvalues --- 0.15182 0.15282 0.18081 0.31498 0.32200 Eigenvalues --- 0.32694 0.35028 0.37216 0.38586 0.39084 Eigenvalues --- 0.40263 0.40328 0.40382 0.40826 0.43303 Eigenvalues --- 0.48458 0.54147 Eigenvectors required to have negative eigenvalues: A14 A26 A22 A16 A33 1 -0.21508 0.21115 -0.20959 0.20926 -0.19153 A8 A28 A9 A34 D21 1 0.19101 0.19016 -0.18560 -0.18334 0.17033 RFO step: Lambda0=1.464901428D-06 Lambda=-2.79772887D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.02693827 RMS(Int)= 0.00092841 Iteration 2 RMS(Cart)= 0.00075405 RMS(Int)= 0.00042042 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00042042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 0.00019 0.00000 -0.00010 -0.00010 2.03304 R2 2.60938 -0.00422 0.00000 -0.00140 -0.00143 2.60795 R3 2.60589 -0.00440 0.00000 -0.00151 -0.00157 2.60433 R4 2.02434 -0.00028 0.00000 0.00026 -0.00015 2.02419 R5 2.01137 -0.00317 0.00000 -0.00084 -0.00071 2.01066 R6 4.05992 0.00910 0.00000 0.08517 0.08549 4.14541 R7 4.24489 0.00535 0.00000 0.06673 0.06676 4.31165 R8 4.18240 0.01072 0.00000 0.09422 0.09415 4.27654 R9 2.01140 -0.00249 0.00000 -0.00073 -0.00083 2.01057 R10 2.02650 0.00012 0.00000 0.00056 0.00056 2.02706 R11 4.15186 0.01184 0.00000 0.10089 0.10080 4.25266 R12 4.22755 0.01039 0.00000 0.08725 0.08723 4.31478 R13 2.03313 0.00015 0.00000 -0.00014 -0.00014 2.03299 R14 2.60652 -0.00473 0.00000 -0.00160 -0.00156 2.60496 R15 2.61147 -0.00335 0.00000 -0.00183 -0.00177 2.60969 R16 2.02659 0.00014 0.00000 0.00060 0.00060 2.02719 R17 2.01009 -0.00317 0.00000 -0.00079 -0.00069 2.00940 R18 2.00856 -0.00276 0.00000 -0.00132 -0.00141 2.00715 R19 2.02687 0.00012 0.00000 0.00055 0.00055 2.02742 A1 2.06503 0.00083 0.00000 0.00307 0.00293 2.06796 A2 2.06398 0.00081 0.00000 0.00252 0.00241 2.06639 A3 2.15123 -0.00194 0.00000 -0.00900 -0.00974 2.14149 A4 2.11101 -0.00094 0.00000 -0.00372 -0.00474 2.10627 A5 2.11254 0.00031 0.00000 -0.00311 -0.00457 2.10797 A6 1.55475 0.00030 0.00000 -0.00209 -0.00200 1.55275 A7 2.05124 -0.00003 0.00000 -0.00310 -0.00361 2.04763 A8 1.86482 0.00553 0.00000 0.07769 0.07771 1.94253 A9 1.27963 -0.00525 0.00000 -0.07527 -0.07524 1.20438 A10 2.11643 0.00057 0.00000 -0.00289 -0.00454 2.11189 A11 2.11671 -0.00065 0.00000 -0.00233 -0.00294 2.11377 A12 1.50523 0.00137 0.00000 0.00414 0.00413 1.50936 A13 2.04027 -0.00074 0.00000 -0.00568 -0.00648 2.03380 A14 1.86133 0.00442 0.00000 0.07382 0.07380 1.93513 A15 1.48059 -0.00047 0.00000 -0.00499 -0.00495 1.47563 A16 1.28201 -0.00461 0.00000 -0.07313 -0.07331 1.20870 A17 2.06275 0.00054 0.00000 0.00293 0.00278 2.06553 A18 2.06000 0.00046 0.00000 0.00233 0.00218 2.06218 A19 2.15811 -0.00123 0.00000 -0.00803 -0.00856 2.14954 A20 1.54877 -0.00065 0.00000 -0.00707 -0.00710 1.54167 A21 1.47706 0.00056 0.00000 0.00152 0.00144 1.47849 A22 1.81782 0.00534 0.00000 0.07961 0.07975 1.89757 A23 2.11627 -0.00060 0.00000 -0.00263 -0.00328 2.11298 A24 2.11800 0.00047 0.00000 -0.00243 -0.00371 2.11429 A25 2.03930 -0.00066 0.00000 -0.00585 -0.00703 2.03227 A26 1.31620 -0.00517 0.00000 -0.07984 -0.07980 1.23639 A27 1.53774 0.00093 0.00000 0.00511 0.00488 1.54263 A28 1.79497 0.00414 0.00000 0.06931 0.06922 1.86419 A29 1.48882 -0.00092 0.00000 -0.00892 -0.00859 1.48023 A30 2.12717 0.00127 0.00000 0.00022 -0.00110 2.12607 A31 2.11385 -0.00084 0.00000 -0.00212 -0.00264 2.11122 A32 2.03551 -0.00097 0.00000 -0.00622 -0.00689 2.02862 A33 1.33506 -0.00454 0.00000 -0.07214 -0.07214 1.26292 A34 1.62156 -0.00438 0.00000 -0.07155 -0.07133 1.55023 D1 0.04912 0.00172 0.00000 0.03580 0.03587 0.08499 D2 3.04844 -0.00380 0.00000 -0.04818 -0.04809 3.00035 D3 -1.32910 0.00300 0.00000 0.04180 0.04181 -1.28729 D4 3.10664 -0.00239 0.00000 -0.01240 -0.01225 3.09438 D5 -0.17723 -0.00791 0.00000 -0.09638 -0.09621 -0.27344 D6 1.72841 -0.00112 0.00000 -0.00641 -0.00631 1.72211 D7 -3.06005 0.00307 0.00000 0.04307 0.04304 -3.01701 D8 -0.07290 -0.00344 0.00000 -0.04299 -0.04295 -0.11585 D9 1.35185 -0.00304 0.00000 -0.04594 -0.04577 1.30608 D10 0.16557 0.00718 0.00000 0.09122 0.09109 0.25666 D11 -3.13046 0.00067 0.00000 0.00516 0.00510 -3.12536 D12 -1.70571 0.00107 0.00000 0.00221 0.00228 -1.70343 D13 1.66694 0.00373 0.00000 0.04547 0.04562 1.71256 D14 -1.61221 -0.00167 0.00000 -0.03577 -0.03570 -1.64791 D15 -0.06724 -0.00041 0.00000 -0.00194 -0.00222 -0.06946 D16 -1.99581 -0.00005 0.00000 -0.00286 -0.00275 -1.99856 D17 0.13827 0.00134 0.00000 0.00650 0.00711 0.14538 D18 -2.00091 -0.00076 0.00000 -0.00304 -0.00324 -2.00414 D19 0.13371 0.00122 0.00000 0.00574 0.00625 0.13996 D20 2.16288 0.00011 0.00000 -0.00110 -0.00076 2.16212 D21 -1.61810 -0.00470 0.00000 -0.05341 -0.05341 -1.67151 D22 1.67145 0.00154 0.00000 0.02877 0.02852 1.69997 D23 0.05439 0.00002 0.00000 -0.00209 -0.00200 0.05238 D24 2.00790 0.00099 0.00000 0.00820 0.00859 2.01649 D25 -0.11349 -0.00050 0.00000 0.00208 0.00195 -0.11154 D26 -2.14780 0.00019 0.00000 0.00589 0.00565 -2.14215 D27 2.01960 0.00048 0.00000 0.00773 0.00780 2.02740 D28 -2.14206 -0.00009 0.00000 0.00582 0.00525 -2.13681 D29 -0.11117 -0.00054 0.00000 0.00174 0.00163 -0.10954 D30 1.38569 -0.00231 0.00000 -0.04164 -0.04167 1.34403 D31 -0.06191 -0.00263 0.00000 -0.03934 -0.03933 -0.10124 D32 -3.05021 0.00365 0.00000 0.04754 0.04753 -3.00269 D33 -1.68105 0.00132 0.00000 0.00270 0.00256 -1.67849 D34 -3.12865 0.00100 0.00000 0.00500 0.00489 -3.12375 D35 0.16623 0.00728 0.00000 0.09189 0.09175 0.25799 D36 -1.39848 0.00304 0.00000 0.04441 0.04423 -1.35426 D37 3.07013 -0.00260 0.00000 -0.04090 -0.04089 3.02925 D38 0.05640 0.00263 0.00000 0.03729 0.03741 0.09381 D39 1.66837 -0.00057 0.00000 0.00016 0.00011 1.66847 D40 -0.14620 -0.00621 0.00000 -0.08516 -0.08501 -0.23121 D41 3.12325 -0.00099 0.00000 -0.00696 -0.00671 3.11654 D42 0.05326 0.00004 0.00000 -0.00220 -0.00207 0.05119 D43 -1.64492 -0.00278 0.00000 -0.04426 -0.04434 -1.68926 D44 1.64349 0.00324 0.00000 0.03871 0.03838 1.68187 D45 -0.06511 -0.00031 0.00000 -0.00105 -0.00123 -0.06634 D46 0.33616 -0.00132 0.00000 -0.00950 -0.00889 0.32727 D47 1.60774 0.00388 0.00000 0.05017 0.05011 1.65786 D48 2.00902 0.00287 0.00000 0.04172 0.04244 2.05146 D49 -1.65627 -0.00112 0.00000 -0.02444 -0.02442 -1.68069 D50 -1.25500 -0.00213 0.00000 -0.03290 -0.03209 -1.28708 Item Value Threshold Converged? Maximum Force 0.011836 0.000450 NO RMS Force 0.003453 0.000300 NO Maximum Displacement 0.114741 0.001800 NO RMS Displacement 0.027184 0.001200 NO Predicted change in Energy=-1.224580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296762 -0.203097 0.567788 2 1 0 0.222519 -0.199577 1.641055 3 6 0 0.178107 0.996495 -0.104134 4 1 0 0.093513 1.918558 0.434400 5 1 0 0.371776 1.056987 -1.148604 6 6 0 0.353575 -1.417520 -0.081250 7 1 0 0.540030 -1.471619 -1.127334 8 1 0 0.431091 -2.336035 0.467342 9 6 0 -1.826506 -0.345814 -1.377025 10 1 0 -1.798748 -0.362246 -2.452352 11 6 0 -1.701991 -1.540544 -0.700761 12 1 0 -1.672846 -2.474476 -1.227731 13 1 0 -1.847783 -1.594780 0.351128 14 6 0 -1.847968 0.881576 -0.744421 15 1 0 -1.976606 0.967751 0.306372 16 1 0 -1.923510 1.791597 -1.307622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075837 0.000000 3 C 1.380066 2.116187 0.000000 4 H 2.135538 2.441138 1.071155 0.000000 5 H 2.130597 3.063238 1.063994 1.823632 0.000000 6 C 1.378152 2.113503 2.420493 3.385697 2.694952 7 H 2.131142 3.063149 2.696204 3.759214 2.534287 8 H 2.139523 2.446540 3.390626 4.268092 3.758644 9 C 2.882869 3.650848 2.727731 3.477803 2.617722 10 H 3.679366 4.568146 3.356822 4.137155 2.902612 11 C 2.719006 3.314518 3.213612 4.059287 3.353840 12 H 3.501772 4.122803 4.090983 5.018112 4.081418 13 H 2.565696 2.810099 3.320573 4.014861 3.769285 14 C 2.738298 3.338608 2.127945 2.496858 2.263050 15 H 2.570492 2.824923 2.193657 2.281627 2.764022 16 H 3.524994 4.155107 2.548993 2.668173 2.415218 6 7 8 9 10 6 C 0.000000 7 H 1.063948 0.000000 8 H 1.072675 1.817161 0.000000 9 C 2.753242 2.632541 3.529789 0.000000 10 H 3.371680 2.907965 4.170448 1.075811 0.000000 11 C 2.150414 2.283281 2.558771 1.378483 2.113248 12 H 2.556943 2.431588 2.705363 2.139417 2.444803 13 H 2.250411 2.811169 2.399215 2.132342 3.062849 14 C 3.251527 3.374416 4.124985 1.380990 2.113420 15 H 3.357010 3.786753 4.091201 2.140516 3.067749 16 H 4.121595 4.092690 5.072672 2.140737 2.442338 11 12 13 14 15 11 C 0.000000 12 H 1.072743 0.000000 13 H 1.063328 1.815837 0.000000 14 C 2.426907 3.395194 2.707871 0.000000 15 H 2.716850 3.780830 2.566158 1.062139 0.000000 16 H 3.394189 4.274178 3.771570 1.072866 1.812876 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 -1.405797 0.143902 -0.262071 2 1 0 -1.912092 0.196493 -1.209871 3 6 0 -0.890219 1.306330 0.274139 4 1 0 -1.059131 2.250290 -0.203128 5 1 0 -0.497136 1.322359 1.262730 6 6 0 -1.169076 -1.098014 0.286483 7 1 0 -0.774642 -1.196680 1.269677 8 1 0 -1.570653 -1.986820 -0.160050 9 6 0 1.415755 -0.150534 0.250848 10 1 0 1.961852 -0.217413 1.175333 11 6 0 0.893154 -1.307737 -0.285796 12 1 0 1.102277 -2.264545 0.151885 13 1 0 0.455923 -1.315830 -1.255037 14 6 0 1.158469 1.104531 -0.264660 15 1 0 0.714178 1.237063 -1.220265 16 1 0 1.565709 1.984215 0.195071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5981731 3.8735472 2.3918086 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 230.6296296235 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.001087 0.004530 -0.006355 Ang= 0.90 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=4724477. 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) = -231.597797656 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 0.024012429 0.001490464 0.001298364 2 1 -0.002415828 -0.000107093 -0.000065412 3 6 -0.015341390 -0.005807402 -0.007811306 4 1 0.005705497 0.002015958 -0.000189577 5 1 0.018598892 0.003783279 -0.000471880 6 6 -0.015989251 0.003875152 -0.006811795 7 1 0.017639626 -0.000077243 -0.001261241 8 1 0.002339613 0.000019952 0.000120182 9 6 -0.022978217 -0.001789636 -0.000511990 10 1 0.002416658 0.000129751 -0.000017916 11 6 0.015431445 0.004069784 0.006192442 12 1 -0.002856697 -0.000217951 -0.000248828 13 1 -0.019340851 -0.002567811 0.001306209 14 6 0.019244245 -0.003659035 0.006766283 15 1 -0.023855474 -0.000994788 0.002006262 16 1 -0.002610698 -0.000163381 -0.000299797 ------------------------------------------------------------------- Cartesian Forces: Max 0.024012429 RMS 0.009332314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009016805 RMS 0.002753533 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 --- -0.05552 0.00656 0.00874 0.01259 0.01298 Eigenvalues --- 0.01527 0.01717 0.01733 0.01813 0.02170 Eigenvalues --- 0.02361 0.02667 0.02729 0.03095 0.03304 Eigenvalues --- 0.04617 0.05229 0.05774 0.06145 0.07269 Eigenvalues --- 0.08502 0.08829 0.09880 0.10821 0.14932 Eigenvalues --- 0.15107 0.15206 0.17922 0.31113 0.32131 Eigenvalues --- 0.32405 0.34996 0.37144 0.38579 0.39082 Eigenvalues --- 0.40262 0.40327 0.40380 0.40958 0.43280 Eigenvalues --- 0.48449 0.54208 Eigenvectors required to have negative eigenvalues: A14 A26 A16 A22 A33 1 0.21314 -0.20901 -0.20811 0.20789 0.19096 A8 A28 A9 A34 D21 1 -0.19046 -0.18925 0.18489 0.18191 -0.17172 RFO step: Lambda0=1.593127670D-06 Lambda=-2.15526123D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.02576967 RMS(Int)= 0.00102472 Iteration 2 RMS(Cart)= 0.00077711 RMS(Int)= 0.00051570 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00051570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00010 0.00000 -0.00028 -0.00028 2.03275 R2 2.60795 -0.00169 0.00000 0.00119 0.00119 2.60914 R3 2.60433 -0.00183 0.00000 0.00220 0.00217 2.60649 R4 2.02419 0.00013 0.00000 0.00101 0.00061 2.02480 R5 2.01066 -0.00096 0.00000 0.00275 0.00284 2.01349 R6 4.14541 0.00716 0.00000 0.08858 0.08885 4.23426 R7 4.31165 0.00495 0.00000 0.08647 0.08656 4.39821 R8 4.27654 0.00819 0.00000 0.08854 0.08845 4.36500 R9 2.01057 -0.00042 0.00000 0.00304 0.00294 2.01351 R10 2.02706 0.00021 0.00000 0.00098 0.00098 2.02804 R11 4.25266 0.00902 0.00000 0.09507 0.09495 4.34761 R12 4.31478 0.00796 0.00000 0.08099 0.08102 4.39580 R13 2.03299 0.00008 0.00000 -0.00036 -0.00036 2.03262 R14 2.60496 -0.00202 0.00000 0.00192 0.00191 2.60687 R15 2.60969 -0.00131 0.00000 0.00025 0.00029 2.60998 R16 2.02719 0.00023 0.00000 0.00100 0.00100 2.02819 R17 2.00940 -0.00085 0.00000 0.00313 0.00321 2.01261 R18 2.00715 -0.00057 0.00000 0.00284 0.00281 2.00996 R19 2.02742 0.00020 0.00000 0.00084 0.00084 2.02826 A1 2.06796 0.00054 0.00000 0.00242 0.00216 2.07013 A2 2.06639 0.00056 0.00000 0.00183 0.00158 2.06797 A3 2.14149 -0.00151 0.00000 -0.01060 -0.01150 2.12998 A4 2.10627 -0.00070 0.00000 -0.00483 -0.00610 2.10017 A5 2.10797 0.00005 0.00000 -0.00567 -0.00744 2.10053 A6 1.55275 0.00036 0.00000 0.00149 0.00166 1.55441 A7 2.04763 -0.00031 0.00000 -0.00736 -0.00814 2.03949 A8 1.94253 0.00456 0.00000 0.07442 0.07443 2.01697 A9 1.20438 -0.00430 0.00000 -0.07224 -0.07232 1.13207 A10 2.11189 0.00009 0.00000 -0.00669 -0.00862 2.10327 A11 2.11377 -0.00056 0.00000 -0.00462 -0.00542 2.10835 A12 1.50936 0.00108 0.00000 0.00783 0.00787 1.51723 A13 2.03380 -0.00065 0.00000 -0.00768 -0.00879 2.02501 A14 1.93513 0.00372 0.00000 0.07238 0.07242 2.00756 A15 1.47563 -0.00013 0.00000 0.00084 0.00084 1.47648 A16 1.20870 -0.00387 0.00000 -0.07216 -0.07239 1.13631 A17 2.06553 0.00040 0.00000 0.00292 0.00270 2.06822 A18 2.06218 0.00036 0.00000 0.00288 0.00264 2.06483 A19 2.14954 -0.00108 0.00000 -0.01121 -0.01201 2.13754 A20 1.54167 -0.00024 0.00000 -0.00116 -0.00110 1.54057 A21 1.47849 0.00049 0.00000 0.00489 0.00478 1.48327 A22 1.89757 0.00444 0.00000 0.07905 0.07925 1.97681 A23 2.11298 -0.00058 0.00000 -0.00477 -0.00559 2.10739 A24 2.11429 0.00009 0.00000 -0.00688 -0.00859 2.10570 A25 2.03227 -0.00062 0.00000 -0.00757 -0.00900 2.02327 A26 1.23639 -0.00431 0.00000 -0.07875 -0.07877 1.15762 A27 1.54263 0.00087 0.00000 0.00948 0.00937 1.55200 A28 1.86419 0.00353 0.00000 0.07061 0.07066 1.93485 A29 1.48023 -0.00049 0.00000 -0.00304 -0.00280 1.47744 A30 2.12607 0.00063 0.00000 -0.00539 -0.00714 2.11893 A31 2.11122 -0.00068 0.00000 -0.00321 -0.00398 2.10724 A32 2.02862 -0.00076 0.00000 -0.00682 -0.00781 2.02081 A33 1.26292 -0.00388 0.00000 -0.07304 -0.07306 1.18986 A34 1.55023 -0.00379 0.00000 -0.07368 -0.07334 1.47689 D1 0.08499 0.00196 0.00000 0.04673 0.04674 0.13173 D2 3.00035 -0.00314 0.00000 -0.04765 -0.04753 2.95282 D3 -1.28729 0.00252 0.00000 0.04048 0.04041 -1.24689 D4 3.09438 -0.00169 0.00000 -0.00994 -0.00983 3.08455 D5 -0.27344 -0.00679 0.00000 -0.10432 -0.10410 -0.37754 D6 1.72211 -0.00112 0.00000 -0.01619 -0.01617 1.70594 D7 -3.01701 0.00257 0.00000 0.04418 0.04402 -2.97299 D8 -0.11585 -0.00311 0.00000 -0.05149 -0.05140 -0.16725 D9 1.30608 -0.00251 0.00000 -0.04495 -0.04478 1.26130 D10 0.25666 0.00621 0.00000 0.10076 0.10048 0.35714 D11 -3.12536 0.00053 0.00000 0.00509 0.00506 -3.12030 D12 -1.70343 0.00113 0.00000 0.01163 0.01168 -1.69175 D13 1.71256 0.00326 0.00000 0.04889 0.04897 1.76153 D14 -1.64791 -0.00173 0.00000 -0.04211 -0.04187 -1.68978 D15 -0.06946 -0.00038 0.00000 -0.00158 -0.00184 -0.07130 D16 -1.99856 -0.00021 0.00000 -0.00608 -0.00600 -2.00456 D17 0.14538 0.00106 0.00000 0.00550 0.00607 0.15144 D18 -2.00414 -0.00058 0.00000 -0.00400 -0.00433 -2.00847 D19 0.13996 0.00095 0.00000 0.00494 0.00542 0.14539 D20 2.16212 0.00017 0.00000 0.00013 0.00059 2.16272 D21 -1.67151 -0.00386 0.00000 -0.05727 -0.05713 -1.72864 D22 1.69997 0.00157 0.00000 0.03380 0.03349 1.73345 D23 0.05238 0.00002 0.00000 -0.00233 -0.00224 0.05015 D24 2.01649 0.00085 0.00000 0.01097 0.01139 2.02788 D25 -0.11154 -0.00031 0.00000 0.00304 0.00289 -0.10865 D26 -2.14215 0.00014 0.00000 0.00500 0.00464 -2.13751 D27 2.02740 0.00047 0.00000 0.00917 0.00936 2.03675 D28 -2.13681 -0.00012 0.00000 0.00406 0.00343 -2.13338 D29 -0.10954 -0.00034 0.00000 0.00268 0.00254 -0.10700 D30 1.34403 -0.00208 0.00000 -0.04349 -0.04344 1.30059 D31 -0.10124 -0.00257 0.00000 -0.04902 -0.04894 -0.15018 D32 -3.00269 0.00305 0.00000 0.04810 0.04801 -2.95467 D33 -1.67849 0.00118 0.00000 0.01041 0.01035 -1.66814 D34 -3.12375 0.00069 0.00000 0.00488 0.00485 -3.11890 D35 0.25799 0.00631 0.00000 0.10200 0.10180 0.35978 D36 -1.35426 0.00254 0.00000 0.04495 0.04478 -1.30948 D37 3.02925 -0.00234 0.00000 -0.04427 -0.04416 2.98508 D38 0.09381 0.00257 0.00000 0.04748 0.04756 0.14138 D39 1.66847 -0.00071 0.00000 -0.00885 -0.00890 1.65957 D40 -0.23121 -0.00559 0.00000 -0.09807 -0.09785 -0.32905 D41 3.11654 -0.00069 0.00000 -0.00632 -0.00612 3.11043 D42 0.05119 0.00004 0.00000 -0.00232 -0.00218 0.04901 D43 -1.68926 -0.00268 0.00000 -0.05084 -0.05074 -1.74000 D44 1.68187 0.00269 0.00000 0.04163 0.04130 1.72317 D45 -0.06634 -0.00027 0.00000 -0.00070 -0.00089 -0.06723 D46 0.32727 -0.00088 0.00000 -0.00782 -0.00724 0.32002 D47 1.65786 0.00344 0.00000 0.05655 0.05633 1.71419 D48 2.05146 0.00283 0.00000 0.04943 0.04999 2.10145 D49 -1.68069 -0.00125 0.00000 -0.03071 -0.03068 -1.71137 D50 -1.28708 -0.00185 0.00000 -0.03783 -0.03703 -1.32411 Item Value Threshold Converged? Maximum Force 0.009017 0.000450 NO RMS Force 0.002754 0.000300 NO Maximum Displacement 0.113108 0.001800 NO RMS Displacement 0.025999 0.001200 NO Predicted change in Energy=-1.026262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300786 -0.200934 0.552226 2 1 0 0.201056 -0.200762 1.623279 3 6 0 0.167422 0.995206 -0.124375 4 1 0 0.089401 1.916946 0.416344 5 1 0 0.427924 1.062556 -1.155337 6 6 0 0.337658 -1.413109 -0.104840 7 1 0 0.587798 -1.460155 -1.139497 8 1 0 0.422422 -2.332417 0.442363 9 6 0 -1.827811 -0.348774 -1.362423 10 1 0 -1.771281 -0.364611 -2.436437 11 6 0 -1.690846 -1.538902 -0.678433 12 1 0 -1.669085 -2.474427 -1.204006 13 1 0 -1.907637 -1.594725 0.362803 14 6 0 -1.833831 0.876424 -0.724919 15 1 0 -2.028935 0.957875 0.317481 16 1 0 -1.913625 1.787063 -1.287379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075687 0.000000 3 C 1.380698 2.117963 0.000000 4 H 2.132736 2.440050 1.071479 0.000000 5 H 2.127990 3.060743 1.065495 1.820648 0.000000 6 C 1.379297 2.115382 2.414403 3.379723 2.690837 7 H 2.128366 3.060813 2.689979 3.751513 2.527821 8 H 2.137775 2.446941 3.385158 4.262472 3.752135 9 C 2.866821 3.612842 2.705550 3.460231 2.668909 10 H 3.640380 4.516443 3.309578 4.099512 2.917966 11 C 2.696530 3.266158 3.190900 4.038650 3.388835 12 H 3.483319 4.081730 4.071451 5.000196 4.112184 13 H 2.618333 2.824627 3.354244 4.040155 3.849771 14 C 2.710792 3.288636 2.092792 2.466574 2.309858 15 H 2.612574 2.832032 2.240673 2.327431 2.866410 16 H 3.498557 4.110384 2.512046 2.632803 2.454628 6 7 8 9 10 6 C 0.000000 7 H 1.065504 0.000000 8 H 1.073194 1.813966 0.000000 9 C 2.720952 2.668338 3.500806 0.000000 10 H 3.314109 2.906463 4.119720 1.075618 0.000000 11 C 2.111790 2.326155 2.520268 1.379495 2.115658 12 H 2.522217 2.475163 2.665540 2.137449 2.445537 13 H 2.300657 2.915855 2.445342 2.129594 3.060640 14 C 3.215870 3.390540 4.092663 1.381143 2.115036 15 H 3.376489 3.849279 4.104969 2.137723 3.065848 16 H 4.087514 4.101635 5.041750 2.138877 2.443419 11 12 13 14 15 11 C 0.000000 12 H 1.073270 0.000000 13 H 1.065029 1.812643 0.000000 14 C 2.420001 3.388933 2.700955 0.000000 15 H 2.709252 3.771619 2.555882 1.063625 0.000000 16 H 3.388582 4.269315 3.762928 1.073309 1.810090 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 -1.399348 0.116681 -0.269991 2 1 0 -1.868385 0.152803 -1.237359 3 6 0 -0.901044 1.286888 0.267257 4 1 0 -1.087914 2.225812 -0.213960 5 1 0 -0.588321 1.321609 1.285234 6 6 0 -1.125345 -1.117024 0.282599 7 1 0 -0.805107 -1.196877 1.295698 8 1 0 -1.507231 -2.015675 -0.162748 9 6 0 1.407701 -0.123662 0.260459 10 1 0 1.914768 -0.176072 1.207606 11 6 0 0.902664 -1.287560 -0.281100 12 1 0 1.129416 -2.240426 0.157693 13 1 0 0.547572 -1.309869 -1.284942 14 6 0 1.117810 1.122758 -0.259116 15 1 0 0.747479 1.237937 -1.249513 16 1 0 1.503094 2.012277 0.201648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5990028 3.9433437 2.4281407 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 231.3119056775 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000968 0.004561 -0.009860 Ang= 1.25 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=4724506. 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) = -231.607788434 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0013 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 0.019273763 0.001180915 0.002134664 2 1 -0.002211196 -0.000073090 -0.000121737 3 6 -0.012611741 -0.004271551 -0.005866915 4 1 0.005348166 0.002164921 -0.000063958 5 1 0.013337333 0.003203737 -0.000558149 6 6 -0.013299835 0.001999529 -0.004938943 7 1 0.012761821 -0.000343469 -0.001243177 8 1 0.002210311 -0.000002524 0.000203815 9 6 -0.019107650 -0.001163606 -0.001751398 10 1 0.002231518 0.000100083 0.000047776 11 6 0.013202815 0.002398705 0.004787303 12 1 -0.002485536 -0.000209780 -0.000336355 13 1 -0.013940502 -0.002030260 0.001181569 14 6 0.016589802 -0.001922249 0.005349418 15 1 -0.018738898 -0.000865853 0.001588782 16 1 -0.002560170 -0.000165506 -0.000412694 ------------------------------------------------------------------- Cartesian Forces: Max 0.019273763 RMS 0.007420334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006172710 RMS 0.002044139 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05532 0.00658 0.00991 0.01282 0.01419 Eigenvalues --- 0.01525 0.01714 0.01739 0.01803 0.02163 Eigenvalues --- 0.02367 0.02665 0.02717 0.03205 0.03297 Eigenvalues --- 0.04544 0.05128 0.05682 0.06115 0.07139 Eigenvalues --- 0.08387 0.08638 0.09642 0.10592 0.14782 Eigenvalues --- 0.14975 0.15088 0.17678 0.30586 0.31925 Eigenvalues --- 0.32124 0.34960 0.37048 0.38570 0.39077 Eigenvalues --- 0.40260 0.40324 0.40376 0.41046 0.43250 Eigenvalues --- 0.48436 0.54303 Eigenvectors required to have negative eigenvalues: A14 A26 A16 A22 A33 1 -0.21169 0.20757 0.20743 -0.20685 -0.19027 A8 A28 A9 A34 D48 1 0.18983 0.18853 -0.18440 -0.18022 0.17345 RFO step: Lambda0=8.691304295D-07 Lambda=-1.42805769D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.02387837 RMS(Int)= 0.00113723 Iteration 2 RMS(Cart)= 0.00080678 RMS(Int)= 0.00064413 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00064413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 0.00008 0.00000 -0.00028 -0.00028 2.03247 R2 2.60914 -0.00004 0.00000 0.00371 0.00375 2.61289 R3 2.60649 -0.00012 0.00000 0.00572 0.00569 2.61219 R4 2.02480 0.00041 0.00000 0.00185 0.00147 2.02628 R5 2.01349 0.00028 0.00000 0.00514 0.00513 2.01862 R6 4.23426 0.00520 0.00000 0.09635 0.09647 4.33073 R7 4.39821 0.00438 0.00000 0.11727 0.11742 4.51563 R8 4.36500 0.00563 0.00000 0.07958 0.07955 4.44455 R9 2.01351 0.00068 0.00000 0.00574 0.00562 2.01914 R10 2.02804 0.00028 0.00000 0.00150 0.00150 2.02954 R11 4.34761 0.00617 0.00000 0.08484 0.08468 4.43229 R12 4.39580 0.00544 0.00000 0.06955 0.06963 4.46543 R13 2.03262 0.00007 0.00000 -0.00041 -0.00041 2.03222 R14 2.60687 -0.00014 0.00000 0.00539 0.00535 2.61222 R15 2.60998 0.00014 0.00000 0.00258 0.00261 2.61259 R16 2.02819 0.00030 0.00000 0.00148 0.00148 2.02967 R17 2.01261 0.00041 0.00000 0.00594 0.00602 2.01863 R18 2.00996 0.00053 0.00000 0.00595 0.00603 2.01599 R19 2.02826 0.00027 0.00000 0.00124 0.00124 2.02951 A1 2.07013 0.00028 0.00000 0.00087 0.00047 2.07059 A2 2.06797 0.00034 0.00000 0.00042 0.00001 2.06798 A3 2.12998 -0.00110 0.00000 -0.01186 -0.01295 2.11703 A4 2.10017 -0.00049 0.00000 -0.00679 -0.00839 2.09179 A5 2.10053 -0.00011 0.00000 -0.00825 -0.01029 2.09024 A6 1.55441 0.00046 0.00000 0.00625 0.00658 1.56099 A7 2.03949 -0.00052 0.00000 -0.01313 -0.01423 2.02526 A8 2.01697 0.00317 0.00000 0.06625 0.06619 2.08316 A9 1.13207 -0.00301 0.00000 -0.06558 -0.06579 1.06628 A10 2.10327 -0.00021 0.00000 -0.01096 -0.01320 2.09007 A11 2.10835 -0.00049 0.00000 -0.00794 -0.00901 2.09933 A12 1.51723 0.00093 0.00000 0.01467 0.01478 1.53201 A13 2.02501 -0.00056 0.00000 -0.01053 -0.01196 2.01306 A14 2.00756 0.00264 0.00000 0.06678 0.06689 2.07445 A15 1.47648 0.00016 0.00000 0.00765 0.00768 1.48416 A16 1.13631 -0.00275 0.00000 -0.06732 -0.06761 1.06870 A17 2.06822 0.00024 0.00000 0.00194 0.00156 2.06978 A18 2.06483 0.00025 0.00000 0.00260 0.00219 2.06702 A19 2.13754 -0.00090 0.00000 -0.01416 -0.01526 2.12228 A20 1.54057 0.00011 0.00000 0.00704 0.00721 1.54778 A21 1.48327 0.00048 0.00000 0.00901 0.00892 1.49219 A22 1.97681 0.00318 0.00000 0.07501 0.07528 2.05209 A23 2.10739 -0.00053 0.00000 -0.00789 -0.00895 2.09844 A24 2.10570 -0.00018 0.00000 -0.01184 -0.01401 2.09169 A25 2.02327 -0.00055 0.00000 -0.01020 -0.01189 2.01138 A26 1.15762 -0.00307 0.00000 -0.07420 -0.07430 1.08332 A27 1.55200 0.00079 0.00000 0.01442 0.01445 1.56645 A28 1.93485 0.00263 0.00000 0.07262 0.07289 2.00773 A29 1.47744 -0.00011 0.00000 0.00408 0.00426 1.48170 A30 2.11893 0.00016 0.00000 -0.01175 -0.01403 2.10490 A31 2.10724 -0.00057 0.00000 -0.00585 -0.00706 2.10018 A32 2.02081 -0.00059 0.00000 -0.00881 -0.01031 2.01050 A33 1.18986 -0.00285 0.00000 -0.07344 -0.07347 1.11639 A34 1.47689 -0.00281 0.00000 -0.07523 -0.07483 1.40206 D1 0.13173 0.00191 0.00000 0.06019 0.06013 0.19185 D2 2.95282 -0.00226 0.00000 -0.04420 -0.04402 2.90880 D3 -1.24689 0.00181 0.00000 0.03685 0.03665 -1.21023 D4 3.08455 -0.00106 0.00000 -0.00515 -0.00508 3.07948 D5 -0.37754 -0.00524 0.00000 -0.10954 -0.10922 -0.48676 D6 1.70594 -0.00117 0.00000 -0.02848 -0.02855 1.67739 D7 -2.97299 0.00187 0.00000 0.04364 0.04333 -2.92966 D8 -0.16725 -0.00262 0.00000 -0.06124 -0.06106 -0.22831 D9 1.26130 -0.00180 0.00000 -0.04222 -0.04207 1.21923 D10 0.35714 0.00484 0.00000 0.10885 0.10839 0.46553 D11 -3.12030 0.00035 0.00000 0.00397 0.00400 -3.11631 D12 -1.69175 0.00118 0.00000 0.02299 0.02299 -1.66876 D13 1.76153 0.00255 0.00000 0.05039 0.05038 1.81191 D14 -1.68978 -0.00149 0.00000 -0.04939 -0.04892 -1.73870 D15 -0.07130 -0.00032 0.00000 -0.00120 -0.00138 -0.07267 D16 -2.00456 -0.00028 0.00000 -0.00906 -0.00890 -2.01347 D17 0.15144 0.00079 0.00000 0.00468 0.00516 0.15660 D18 -2.00847 -0.00041 0.00000 -0.00539 -0.00589 -2.01436 D19 0.14539 0.00071 0.00000 0.00476 0.00523 0.15062 D20 2.16272 0.00024 0.00000 0.00256 0.00314 2.16586 D21 -1.72864 -0.00289 0.00000 -0.06042 -0.06011 -1.78875 D22 1.73345 0.00138 0.00000 0.03918 0.03876 1.77221 D23 0.05015 0.00004 0.00000 -0.00104 -0.00095 0.04920 D24 2.02788 0.00065 0.00000 0.01152 0.01194 2.03982 D25 -0.10865 -0.00021 0.00000 0.00071 0.00051 -0.10814 D26 -2.13751 0.00000 0.00000 0.00046 0.00003 -2.13748 D27 2.03675 0.00039 0.00000 0.00870 0.00899 2.04574 D28 -2.13338 -0.00021 0.00000 -0.00090 -0.00155 -2.13493 D29 -0.10700 -0.00024 0.00000 0.00033 0.00011 -0.10689 D30 1.30059 -0.00161 0.00000 -0.04505 -0.04492 1.25567 D31 -0.15018 -0.00229 0.00000 -0.06062 -0.06043 -0.21061 D32 -2.95467 0.00220 0.00000 0.04575 0.04557 -2.90911 D33 -1.66814 0.00112 0.00000 0.02009 0.02008 -1.64806 D34 -3.11890 0.00045 0.00000 0.00452 0.00457 -3.11434 D35 0.35978 0.00494 0.00000 0.11089 0.11056 0.47035 D36 -1.30948 0.00188 0.00000 0.04619 0.04604 -1.26344 D37 2.98508 -0.00182 0.00000 -0.04738 -0.04716 2.93792 D38 0.14138 0.00229 0.00000 0.06015 0.06015 0.20153 D39 1.65957 -0.00085 0.00000 -0.01889 -0.01892 1.64065 D40 -0.32905 -0.00455 0.00000 -0.11247 -0.11212 -0.44117 D41 3.11043 -0.00044 0.00000 -0.00494 -0.00481 3.10562 D42 0.04901 0.00006 0.00000 -0.00090 -0.00077 0.04824 D43 -1.74000 -0.00222 0.00000 -0.05593 -0.05565 -1.79565 D44 1.72317 0.00207 0.00000 0.04509 0.04471 1.76789 D45 -0.06723 -0.00024 0.00000 -0.00074 -0.00096 -0.06819 D46 0.32002 -0.00054 0.00000 -0.00756 -0.00704 0.31299 D47 1.71419 0.00271 0.00000 0.06288 0.06249 1.77668 D48 2.10145 0.00240 0.00000 0.05606 0.05641 2.15786 D49 -1.71137 -0.00121 0.00000 -0.03911 -0.03903 -1.75040 D50 -1.32411 -0.00152 0.00000 -0.04593 -0.04510 -1.36921 Item Value Threshold Converged? Maximum Force 0.006173 0.000450 NO RMS Force 0.002044 0.000300 NO Maximum Displacement 0.108418 0.001800 NO RMS Displacement 0.024085 0.001200 NO Predicted change in Energy=-7.538071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311264 -0.198365 0.539796 2 1 0 0.187934 -0.200468 1.608236 3 6 0 0.157507 0.994292 -0.142654 4 1 0 0.096383 1.916359 0.401218 5 1 0 0.479835 1.069425 -1.158297 6 6 0 0.320497 -1.410175 -0.125195 7 1 0 0.632609 -1.452345 -1.146203 8 1 0 0.417744 -2.328302 0.423473 9 6 0 -1.835118 -0.351278 -1.351672 10 1 0 -1.749278 -0.366172 -2.423539 11 6 0 -1.678054 -1.537144 -0.658941 12 1 0 -1.668365 -2.473521 -1.184964 13 1 0 -1.965010 -1.594696 0.368398 14 6 0 -1.819937 0.871672 -0.707050 15 1 0 -2.085790 0.945738 0.323452 16 1 0 -1.910807 1.782238 -1.269206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075537 0.000000 3 C 1.382682 2.119904 0.000000 4 H 2.130126 2.438490 1.072259 0.000000 5 H 2.125848 3.058029 1.068210 1.815604 0.000000 6 C 1.382310 2.117958 2.410048 3.375376 2.690931 7 H 2.125634 3.058082 2.686795 3.745693 2.526423 8 H 2.135767 2.446253 3.380510 4.256866 3.748387 9 C 2.864959 3.588390 2.691252 3.456226 2.723013 10 H 3.613218 4.476099 3.269423 4.073777 2.937809 11 C 2.680799 3.226253 3.169228 4.024829 3.420533 12 H 3.474199 4.051491 4.055360 4.990125 4.143422 13 H 2.675918 2.848901 3.386607 4.071600 3.924998 14 C 2.691026 3.246780 2.060064 2.447838 2.351953 15 H 2.664891 2.852066 2.291723 2.389568 2.965352 16 H 3.483228 4.076213 2.483526 2.614788 2.497113 6 7 8 9 10 6 C 0.000000 7 H 1.068481 0.000000 8 H 1.073988 1.810346 0.000000 9 C 2.696699 2.710027 3.483555 0.000000 10 H 3.264398 2.912858 4.080615 1.075402 0.000000 11 C 2.072489 2.363002 2.487955 1.382326 2.118975 12 H 2.491864 2.517694 2.638183 2.135302 2.445718 13 H 2.345468 3.010299 2.493738 2.126406 3.057896 14 C 3.182269 3.407182 4.065111 1.382524 2.117447 15 H 3.397326 3.911570 4.122745 2.133337 3.062729 16 H 4.059431 4.116627 5.018351 2.136449 2.444226 11 12 13 14 15 11 C 0.000000 12 H 1.074055 0.000000 13 H 1.068214 1.809216 0.000000 14 C 2.413471 3.382556 2.694551 0.000000 15 H 2.701120 3.760437 2.543700 1.066817 0.000000 16 H 3.383030 4.263491 3.753447 1.073968 1.807460 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 -1.400917 0.070100 -0.275939 2 1 0 -1.834346 0.086133 -1.260145 3 6 0 -0.930962 1.254645 0.260535 4 1 0 -1.158870 2.185691 -0.220039 5 1 0 -0.696395 1.309202 1.301244 6 6 0 -1.065195 -1.151607 0.276785 7 1 0 -0.818357 -1.214241 1.314474 8 1 0 -1.420528 -2.062795 -0.166977 9 6 0 1.407959 -0.076602 0.268750 10 1 0 1.875577 -0.109073 1.236618 11 6 0 0.929912 -1.254257 -0.274781 12 1 0 1.193277 -2.198506 0.164112 13 1 0 0.658800 -1.291632 -1.307342 14 6 0 1.061390 1.155538 -0.253832 15 1 0 0.769636 1.249455 -1.275673 16 1 0 1.418083 2.058861 0.204628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6022508 3.9937725 2.4552617 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 231.7500751962 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.000789 0.004286 -0.017111 Ang= 2.02 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=4724551. 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) = -231.615059355 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012543362 0.000754141 0.001912550 2 1 -0.001686110 -0.000013502 -0.000072794 3 6 -0.008005546 -0.002745568 -0.003355141 4 1 0.004196757 0.002025201 0.000055792 5 1 0.007570195 0.002315533 -0.000572555 6 6 -0.008947595 0.000752278 -0.002924196 7 1 0.007322397 -0.000641312 -0.000883784 8 1 0.001669015 -0.000045548 0.000215203 9 6 -0.012760302 -0.000543231 -0.001999045 10 1 0.001771449 0.000063576 0.000016387 11 6 0.009048983 0.001011133 0.003118469 12 1 -0.001760009 -0.000197838 -0.000326258 13 1 -0.007965332 -0.001557619 0.000727971 14 6 0.011226905 -0.000578739 0.003773638 15 1 -0.012249923 -0.000505805 0.000753677 16 1 -0.001974246 -0.000092698 -0.000439915 ------------------------------------------------------------------- Cartesian Forces: Max 0.012760302 RMS 0.004802275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003358194 RMS 0.001272783 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05503 0.00655 0.01048 0.01258 0.01498 Eigenvalues --- 0.01604 0.01707 0.01783 0.01794 0.02152 Eigenvalues --- 0.02372 0.02651 0.02698 0.03263 0.03293 Eigenvalues --- 0.04433 0.04995 0.05540 0.06082 0.06972 Eigenvalues --- 0.08216 0.08390 0.09332 0.10290 0.14540 Eigenvalues --- 0.14759 0.14924 0.17344 0.29973 0.31479 Eigenvalues --- 0.31988 0.34924 0.36936 0.38560 0.39071 Eigenvalues --- 0.40258 0.40320 0.40371 0.41090 0.43216 Eigenvalues --- 0.48416 0.54449 Eigenvectors required to have negative eigenvalues: A14 A16 A26 A22 A33 1 0.21130 -0.20777 -0.20741 0.20718 0.18885 A8 A28 A9 A34 D48 1 -0.18843 -0.18766 0.18373 0.17765 -0.17666 RFO step: Lambda0=4.457186664D-08 Lambda=-6.76440424D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.02182210 RMS(Int)= 0.00114141 Iteration 2 RMS(Cart)= 0.00079604 RMS(Int)= 0.00070522 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00070522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03247 0.00012 0.00000 0.00006 0.00006 2.03253 R2 2.61289 0.00089 0.00000 0.00599 0.00604 2.61893 R3 2.61219 0.00094 0.00000 0.00861 0.00854 2.62073 R4 2.02628 0.00066 0.00000 0.00265 0.00226 2.02853 R5 2.01862 0.00080 0.00000 0.00613 0.00593 2.02455 R6 4.33073 0.00319 0.00000 0.10997 0.10977 4.44050 R7 4.51563 0.00336 0.00000 0.15964 0.15988 4.67551 R8 4.44455 0.00311 0.00000 0.06220 0.06237 4.50692 R9 2.01914 0.00098 0.00000 0.00705 0.00691 2.02605 R10 2.02954 0.00030 0.00000 0.00211 0.00211 2.03165 R11 4.43229 0.00332 0.00000 0.06345 0.06325 4.49554 R12 4.46543 0.00287 0.00000 0.04570 0.04584 4.51127 R13 2.03222 0.00012 0.00000 -0.00004 -0.00004 2.03217 R14 2.61222 0.00108 0.00000 0.00855 0.00849 2.62071 R15 2.61259 0.00108 0.00000 0.00534 0.00541 2.61800 R16 2.02967 0.00032 0.00000 0.00208 0.00208 2.03175 R17 2.01863 0.00080 0.00000 0.00748 0.00756 2.02619 R18 2.01599 0.00077 0.00000 0.00824 0.00854 2.02453 R19 2.02951 0.00032 0.00000 0.00184 0.00184 2.03134 A1 2.07059 0.00003 0.00000 -0.00230 -0.00276 2.06784 A2 2.06798 0.00015 0.00000 -0.00218 -0.00270 2.06527 A3 2.11703 -0.00061 0.00000 -0.01030 -0.01136 2.10567 A4 2.09179 -0.00020 0.00000 -0.00913 -0.01097 2.08081 A5 2.09024 -0.00019 0.00000 -0.00885 -0.01069 2.07955 A6 1.56099 0.00048 0.00000 0.00934 0.00983 1.57082 A7 2.02526 -0.00058 0.00000 -0.02013 -0.02134 2.00392 A8 2.08316 0.00162 0.00000 0.04978 0.04953 2.13269 A9 1.06628 -0.00162 0.00000 -0.05312 -0.05343 1.01285 A10 2.09007 -0.00031 0.00000 -0.01304 -0.01525 2.07482 A11 2.09933 -0.00033 0.00000 -0.01203 -0.01323 2.08610 A12 1.53201 0.00074 0.00000 0.02387 0.02391 1.55592 A13 2.01306 -0.00043 0.00000 -0.01390 -0.01530 1.99776 A14 2.07445 0.00145 0.00000 0.05378 0.05391 2.12837 A15 1.48416 0.00025 0.00000 0.01109 0.01131 1.49546 A16 1.06870 -0.00154 0.00000 -0.05575 -0.05607 1.01263 A17 2.06978 0.00004 0.00000 -0.00128 -0.00187 2.06791 A18 2.06702 0.00010 0.00000 0.00039 -0.00026 2.06676 A19 2.12228 -0.00053 0.00000 -0.01405 -0.01520 2.10707 A20 1.54778 0.00025 0.00000 0.01601 0.01615 1.56393 A21 1.49219 0.00035 0.00000 0.00906 0.00914 1.50133 A22 2.05209 0.00182 0.00000 0.06465 0.06493 2.11702 A23 2.09844 -0.00039 0.00000 -0.01186 -0.01297 2.08547 A24 2.09169 -0.00026 0.00000 -0.01398 -0.01624 2.07545 A25 2.01138 -0.00043 0.00000 -0.01350 -0.01507 1.99631 A26 1.08332 -0.00175 0.00000 -0.06358 -0.06372 1.01961 A27 1.56645 0.00052 0.00000 0.01450 0.01451 1.58096 A28 2.00773 0.00162 0.00000 0.07737 0.07789 2.08562 A29 1.48170 0.00010 0.00000 0.00990 0.01010 1.49180 A30 2.10490 -0.00007 0.00000 -0.01679 -0.01938 2.08552 A31 2.10018 -0.00041 0.00000 -0.01066 -0.01233 2.08784 A32 2.01050 -0.00044 0.00000 -0.01289 -0.01495 1.99555 A33 1.11639 -0.00167 0.00000 -0.07421 -0.07418 1.04221 A34 1.40206 -0.00164 0.00000 -0.07723 -0.07686 1.32520 D1 0.19185 0.00147 0.00000 0.07292 0.07279 0.26464 D2 2.90880 -0.00123 0.00000 -0.03316 -0.03293 2.87587 D3 -1.21023 0.00099 0.00000 0.03020 0.02986 -1.18037 D4 3.07948 -0.00048 0.00000 0.00585 0.00586 3.08534 D5 -0.48676 -0.00318 0.00000 -0.10023 -0.09985 -0.58662 D6 1.67739 -0.00096 0.00000 -0.03687 -0.03707 1.64032 D7 -2.92966 0.00105 0.00000 0.03885 0.03841 -2.89125 D8 -0.22831 -0.00182 0.00000 -0.06522 -0.06494 -0.29326 D9 1.21923 -0.00106 0.00000 -0.03682 -0.03676 1.18247 D10 0.46553 0.00302 0.00000 0.10584 0.10525 0.57078 D11 -3.11631 0.00015 0.00000 0.00177 0.00189 -3.11441 D12 -1.66876 0.00091 0.00000 0.03017 0.03007 -1.63869 D13 1.81191 0.00156 0.00000 0.04435 0.04426 1.85618 D14 -1.73870 -0.00096 0.00000 -0.05535 -0.05467 -1.79336 D15 -0.07267 -0.00023 0.00000 -0.00076 -0.00076 -0.07344 D16 -2.01347 -0.00016 0.00000 -0.00985 -0.00951 -2.02297 D17 0.15660 0.00054 0.00000 0.00431 0.00456 0.16117 D18 -2.01436 -0.00020 0.00000 -0.00684 -0.00751 -2.02187 D19 0.15062 0.00052 0.00000 0.00605 0.00650 0.15712 D20 2.16586 0.00028 0.00000 0.00599 0.00673 2.17259 D21 -1.78875 -0.00177 0.00000 -0.05784 -0.05746 -1.84621 D22 1.77221 0.00095 0.00000 0.04085 0.04036 1.81257 D23 0.04920 0.00009 0.00000 0.00517 0.00524 0.05444 D24 2.03982 0.00032 0.00000 0.00401 0.00438 2.04420 D25 -0.10814 -0.00024 0.00000 -0.01246 -0.01277 -0.12091 D26 -2.13748 -0.00013 0.00000 -0.01215 -0.01244 -2.14992 D27 2.04574 0.00017 0.00000 0.00095 0.00130 2.04704 D28 -2.13493 -0.00027 0.00000 -0.01331 -0.01380 -2.14874 D29 -0.10689 -0.00026 0.00000 -0.01286 -0.01327 -0.12017 D30 1.25567 -0.00106 0.00000 -0.04799 -0.04782 1.20786 D31 -0.21061 -0.00165 0.00000 -0.06892 -0.06862 -0.27922 D32 -2.90911 0.00121 0.00000 0.03544 0.03522 -2.87389 D33 -1.64806 0.00081 0.00000 0.02440 0.02437 -1.62368 D34 -3.11434 0.00022 0.00000 0.00346 0.00357 -3.11076 D35 0.47035 0.00308 0.00000 0.10782 0.10741 0.57776 D36 -1.26344 0.00118 0.00000 0.05047 0.05036 -1.21308 D37 2.93792 -0.00111 0.00000 -0.04721 -0.04689 2.89104 D38 0.20153 0.00163 0.00000 0.07121 0.07109 0.27261 D39 1.64065 -0.00070 0.00000 -0.02201 -0.02199 1.61866 D40 -0.44117 -0.00299 0.00000 -0.11970 -0.11924 -0.56041 D41 3.10562 -0.00025 0.00000 -0.00128 -0.00127 3.10435 D42 0.04824 0.00011 0.00000 0.00541 0.00558 0.05382 D43 -1.79565 -0.00141 0.00000 -0.05436 -0.05405 -1.84970 D44 1.76789 0.00130 0.00000 0.04460 0.04416 1.81204 D45 -0.06819 -0.00020 0.00000 -0.00167 -0.00195 -0.07014 D46 0.31299 -0.00029 0.00000 -0.00934 -0.00883 0.30416 D47 1.77668 0.00166 0.00000 0.06440 0.06384 1.84052 D48 2.15786 0.00157 0.00000 0.05673 0.05697 2.21483 D49 -1.75040 -0.00095 0.00000 -0.04770 -0.04754 -1.79794 D50 -1.36921 -0.00103 0.00000 -0.05538 -0.05442 -1.42363 Item Value Threshold Converged? Maximum Force 0.003358 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.118696 0.001800 NO RMS Displacement 0.021991 0.001200 NO Predicted change in Energy=-3.942408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326486 -0.194956 0.529472 2 1 0 0.183459 -0.196313 1.595489 3 6 0 0.149893 0.994520 -0.159454 4 1 0 0.120788 1.917641 0.387632 5 1 0 0.520000 1.077140 -1.161442 6 6 0 0.302179 -1.409592 -0.139384 7 1 0 0.668630 -1.453828 -1.145980 8 1 0 0.416009 -2.322835 0.416384 9 6 0 -1.846175 -0.352109 -1.342987 10 1 0 -1.728368 -0.363524 -2.411834 11 6 0 -1.663976 -1.536456 -0.644849 12 1 0 -1.668848 -2.470644 -1.177036 13 1 0 -2.014453 -1.601327 0.366387 14 6 0 -1.808263 0.868362 -0.688538 15 1 0 -2.148602 0.934028 0.325177 16 1 0 -1.917347 1.777152 -1.252185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075571 0.000000 3 C 1.385878 2.121093 0.000000 4 H 2.127321 2.435498 1.073453 0.000000 5 H 2.124821 3.055423 1.071347 1.807053 0.000000 6 C 1.386831 2.120360 2.409015 3.373593 2.697385 7 H 2.123432 3.054896 2.690118 3.744182 2.535376 8 H 2.132762 2.442635 3.377462 4.250837 3.749690 9 C 2.872500 3.574679 2.682993 3.466374 2.770288 10 H 3.591952 4.443161 3.231929 4.057104 2.948584 11 C 2.672188 3.198142 3.151439 4.022708 3.444924 12 H 3.474519 4.036151 4.043595 4.990794 4.168701 13 H 2.735777 2.883674 3.420428 4.116168 3.991478 14 C 2.677937 3.212051 2.032295 2.445479 2.384960 15 H 2.728077 2.886152 2.349810 2.474172 3.058096 16 H 3.478261 4.051814 2.465777 2.619681 2.537501 6 7 8 9 10 6 C 0.000000 7 H 1.072138 0.000000 8 H 1.075103 1.805539 0.000000 9 C 2.679991 2.752606 3.478019 0.000000 10 H 3.222019 2.921771 4.054141 1.075380 0.000000 11 C 2.034048 2.387260 2.463928 1.386820 2.121828 12 H 2.467286 2.549252 2.628205 2.132410 2.442995 13 H 2.378939 3.083496 2.535787 2.123870 3.054916 14 C 3.153508 3.425904 4.043757 1.385385 2.119828 15 H 3.422674 3.975294 4.146408 2.128000 3.058017 16 H 4.039797 4.139781 5.003855 2.132385 2.441923 11 12 13 14 15 11 C 0.000000 12 H 1.075153 0.000000 13 H 1.072213 1.804802 0.000000 14 C 2.409539 3.377429 2.693464 0.000000 15 H 2.697981 3.752146 2.539236 1.071337 0.000000 16 H 3.378321 4.255722 3.747443 1.074940 1.803444 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 -1.406615 0.011659 -0.278921 2 1 0 -1.808463 0.009605 -1.276602 3 6 0 -0.972645 1.214134 0.256223 4 1 0 -1.263446 2.133224 -0.216015 5 1 0 -0.803625 1.284805 1.311791 6 6 0 -0.994789 -1.194753 0.267219 7 1 0 -0.813991 -1.250526 1.322530 8 1 0 -1.322333 -2.117032 -0.177712 9 6 0 1.411852 -0.015613 0.274936 10 1 0 1.837632 -0.024954 1.262389 11 6 0 0.968210 -1.213335 -0.265357 12 1 0 1.281714 -2.141792 0.176952 13 1 0 0.776697 -1.267395 -1.318942 14 6 0 0.995032 1.196017 -0.251852 15 1 0 0.786977 1.271750 -1.300060 16 1 0 1.322566 2.113659 0.202186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6029002 4.0267242 2.4718299 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 231.9313060950 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 0.000545 0.003762 -0.021623 Ang= 2.52 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=4724608. 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) = -231.618782390 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0015 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 0.004664901 0.000321718 0.001047983 2 1 -0.000762005 0.000079812 0.000039733 3 6 -0.002416780 -0.001405817 -0.000420736 4 1 0.001941671 0.001637815 0.000192155 5 1 0.002181968 0.001029168 -0.000839054 6 6 -0.003485805 0.000059308 -0.001138781 7 1 0.002199058 -0.000774969 -0.000483729 8 1 0.000614527 -0.000114454 0.000086209 9 6 -0.004643788 -0.000006230 -0.001380017 10 1 0.000934694 0.000032128 -0.000091103 11 6 0.003504761 -0.000005128 0.001423065 12 1 -0.000619276 -0.000168142 -0.000155858 13 1 -0.002293890 -0.000992843 0.000267770 14 6 0.003456433 0.000314969 0.001692876 15 1 -0.004590815 -0.000105116 0.000101315 16 1 -0.000685652 0.000097780 -0.000341829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004664901 RMS 0.001744639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691375 RMS 0.000515733 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05460 0.00649 0.01079 0.01233 0.01490 Eigenvalues --- 0.01656 0.01699 0.01766 0.01934 0.02142 Eigenvalues --- 0.02376 0.02639 0.02677 0.03268 0.03295 Eigenvalues --- 0.04284 0.04850 0.05377 0.06052 0.06782 Eigenvalues --- 0.07986 0.08130 0.08995 0.09950 0.14211 Eigenvalues --- 0.14459 0.14726 0.16961 0.29352 0.31008 Eigenvalues --- 0.31859 0.34885 0.36826 0.38549 0.39064 Eigenvalues --- 0.40256 0.40315 0.40365 0.41100 0.43178 Eigenvalues --- 0.48392 0.54576 Eigenvectors required to have negative eigenvalues: A14 A22 A16 A26 A28 1 -0.21243 -0.20967 0.20960 0.20903 0.18557 A8 A33 A9 D48 D21 1 0.18525 -0.18516 -0.18227 0.17740 0.17619 RFO step: Lambda0=6.444520747D-06 Lambda=-1.07757991D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01513740 RMS(Int)= 0.00035660 Iteration 2 RMS(Cart)= 0.00028121 RMS(Int)= 0.00020855 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00014 0.00000 0.00044 0.00044 2.03298 R2 2.61893 0.00094 0.00000 0.00502 0.00500 2.62393 R3 2.62073 0.00129 0.00000 0.00557 0.00552 2.62625 R4 2.02853 0.00093 0.00000 0.00271 0.00253 2.03107 R5 2.02455 0.00091 0.00000 0.00382 0.00363 2.02818 R6 4.44050 0.00118 0.00000 0.08242 0.08220 4.52270 R7 4.67551 0.00169 0.00000 0.13480 0.13488 4.81039 R8 4.50692 0.00097 0.00000 0.02178 0.02201 4.52893 R9 2.02605 0.00064 0.00000 0.00426 0.00421 2.03026 R10 2.03165 0.00021 0.00000 0.00172 0.00172 2.03337 R11 4.49554 0.00083 0.00000 0.01699 0.01693 4.51247 R12 4.51127 0.00065 0.00000 0.00357 0.00361 4.51487 R13 2.03217 0.00019 0.00000 0.00058 0.00058 2.03275 R14 2.62071 0.00146 0.00000 0.00588 0.00589 2.62660 R15 2.61800 0.00123 0.00000 0.00576 0.00581 2.62381 R16 2.03175 0.00023 0.00000 0.00169 0.00169 2.03343 R17 2.02619 0.00047 0.00000 0.00468 0.00471 2.03090 R18 2.02453 0.00043 0.00000 0.00593 0.00615 2.03069 R19 2.03134 0.00033 0.00000 0.00173 0.00173 2.03307 A1 2.06784 -0.00012 0.00000 -0.00408 -0.00421 2.06363 A2 2.06527 0.00011 0.00000 -0.00303 -0.00317 2.06210 A3 2.10567 -0.00019 0.00000 -0.00230 -0.00254 2.10313 A4 2.08081 0.00020 0.00000 -0.00514 -0.00574 2.07507 A5 2.07955 -0.00017 0.00000 -0.00335 -0.00368 2.07587 A6 1.57082 0.00042 0.00000 0.00436 0.00455 1.57537 A7 2.00392 -0.00038 0.00000 -0.01586 -0.01616 1.98776 A8 2.13269 0.00016 0.00000 0.01197 0.01177 2.14446 A9 1.01285 -0.00032 0.00000 -0.01873 -0.01885 0.99400 A10 2.07482 -0.00011 0.00000 -0.00281 -0.00332 2.07150 A11 2.08610 -0.00010 0.00000 -0.00935 -0.00962 2.07649 A12 1.55592 0.00039 0.00000 0.02366 0.02356 1.57947 A13 1.99776 -0.00026 0.00000 -0.00983 -0.01003 1.98773 A14 2.12837 0.00040 0.00000 0.01436 0.01425 2.14262 A15 1.49546 0.00007 0.00000 0.00062 0.00083 1.49629 A16 1.01263 -0.00048 0.00000 -0.01755 -0.01769 0.99494 A17 2.06791 -0.00011 0.00000 -0.00443 -0.00472 2.06320 A18 2.06676 -0.00002 0.00000 -0.00268 -0.00299 2.06376 A19 2.10707 -0.00007 0.00000 -0.00464 -0.00489 2.10218 A20 1.56393 0.00011 0.00000 0.01730 0.01723 1.58117 A21 1.50133 0.00004 0.00000 -0.00425 -0.00413 1.49721 A22 2.11702 0.00062 0.00000 0.02356 0.02348 2.14050 A23 2.08547 -0.00014 0.00000 -0.00900 -0.00920 2.07628 A24 2.07545 -0.00003 0.00000 -0.00299 -0.00351 2.07194 A25 1.99631 -0.00025 0.00000 -0.00895 -0.00915 1.98716 A26 1.01961 -0.00057 0.00000 -0.02347 -0.02357 0.99604 A27 1.58096 0.00005 0.00000 -0.00120 -0.00135 1.57961 A28 2.08562 0.00057 0.00000 0.05260 0.05285 2.13847 A29 1.49180 0.00006 0.00000 0.00533 0.00539 1.49719 A30 2.08552 0.00000 0.00000 -0.00917 -0.00993 2.07559 A31 2.08784 -0.00018 0.00000 -0.01009 -0.01062 2.07722 A32 1.99555 -0.00019 0.00000 -0.01020 -0.01094 1.98461 A33 1.04221 -0.00044 0.00000 -0.04536 -0.04530 0.99691 A34 1.32520 -0.00039 0.00000 -0.05010 -0.04997 1.27523 D1 0.26464 0.00060 0.00000 0.05009 0.05008 0.31472 D2 2.87587 -0.00022 0.00000 -0.00470 -0.00460 2.87127 D3 -1.18037 0.00019 0.00000 0.01157 0.01142 -1.16895 D4 3.08534 -0.00009 0.00000 0.01653 0.01655 3.10188 D5 -0.58662 -0.00092 0.00000 -0.03826 -0.03813 -0.62475 D6 1.64032 -0.00051 0.00000 -0.02199 -0.02211 1.61821 D7 -2.89125 0.00031 0.00000 0.01832 0.01824 -2.87301 D8 -0.29326 -0.00070 0.00000 -0.02876 -0.02866 -0.32191 D9 1.18247 -0.00039 0.00000 -0.01391 -0.01395 1.16851 D10 0.57078 0.00105 0.00000 0.05203 0.05193 0.62271 D11 -3.11441 0.00004 0.00000 0.00494 0.00503 -3.10938 D12 -1.63869 0.00035 0.00000 0.01980 0.01974 -1.61895 D13 1.85618 0.00048 0.00000 0.01605 0.01597 1.87215 D14 -1.79336 -0.00015 0.00000 -0.03348 -0.03327 -1.82663 D15 -0.07344 -0.00011 0.00000 0.00275 0.00279 -0.07065 D16 -2.02297 0.00007 0.00000 -0.00779 -0.00760 -2.03057 D17 0.16117 0.00026 0.00000 -0.00336 -0.00336 0.15780 D18 -2.02187 0.00002 0.00000 -0.00928 -0.00945 -2.03132 D19 0.15712 0.00028 0.00000 0.00008 0.00016 0.15727 D20 2.17259 0.00021 0.00000 0.00092 0.00127 2.17386 D21 -1.84621 -0.00065 0.00000 -0.02749 -0.02742 -1.87363 D22 1.81257 0.00026 0.00000 0.01730 0.01720 1.82977 D23 0.05444 0.00013 0.00000 0.01522 0.01520 0.06964 D24 2.04420 0.00003 0.00000 -0.01432 -0.01421 2.02999 D25 -0.12091 -0.00029 0.00000 -0.03418 -0.03429 -0.15520 D26 -2.14992 -0.00011 0.00000 -0.02601 -0.02597 -2.17589 D27 2.04704 -0.00001 0.00000 -0.01611 -0.01595 2.03109 D28 -2.14874 -0.00017 0.00000 -0.02639 -0.02642 -2.17516 D29 -0.12017 -0.00030 0.00000 -0.03456 -0.03485 -0.15502 D30 1.20786 -0.00054 0.00000 -0.03319 -0.03318 1.17468 D31 -0.27922 -0.00066 0.00000 -0.03862 -0.03852 -0.31774 D32 -2.87389 0.00027 0.00000 0.00585 0.00584 -2.86805 D33 -1.62368 0.00019 0.00000 0.01003 0.00996 -1.61373 D34 -3.11076 0.00006 0.00000 0.00460 0.00462 -3.10615 D35 0.57776 0.00099 0.00000 0.04906 0.04898 0.62673 D36 -1.21308 0.00045 0.00000 0.03804 0.03802 -1.17506 D37 2.89104 -0.00029 0.00000 -0.02149 -0.02141 2.86962 D38 0.27261 0.00055 0.00000 0.04388 0.04383 0.31644 D39 1.61866 -0.00029 0.00000 -0.00545 -0.00543 1.61323 D40 -0.56041 -0.00102 0.00000 -0.06499 -0.06486 -0.62527 D41 3.10435 -0.00019 0.00000 0.00039 0.00039 3.10474 D42 0.05382 0.00014 0.00000 0.01552 0.01565 0.06947 D43 -1.84970 -0.00047 0.00000 -0.02517 -0.02518 -1.87488 D44 1.81204 0.00038 0.00000 0.01724 0.01714 1.82919 D45 -0.07014 -0.00014 0.00000 0.00010 -0.00002 -0.07016 D46 0.30416 -0.00004 0.00000 -0.00439 -0.00414 0.30003 D47 1.84052 0.00038 0.00000 0.03315 0.03299 1.87352 D48 2.21483 0.00049 0.00000 0.02866 0.02888 2.24371 D49 -1.79794 -0.00041 0.00000 -0.02891 -0.02888 -1.82682 D50 -1.42363 -0.00031 0.00000 -0.03340 -0.03300 -1.45663 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.081451 0.001800 NO RMS Displacement 0.015150 0.001200 NO Predicted change in Energy=-5.747078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336993 -0.191243 0.524089 2 1 0 0.187650 -0.186700 1.589468 3 6 0 0.147861 0.995888 -0.170856 4 1 0 0.151316 1.922570 0.373599 5 1 0 0.527607 1.078149 -1.171319 6 6 0 0.291791 -1.411707 -0.139115 7 1 0 0.680014 -1.469918 -1.139195 8 1 0 0.411778 -2.318034 0.428322 9 6 0 -1.852513 -0.349284 -1.337714 10 1 0 -1.709548 -0.352793 -2.403852 11 6 0 -1.656395 -1.537968 -0.644533 12 1 0 -1.663758 -2.466016 -1.189098 13 1 0 -2.034504 -1.619367 0.358163 14 6 0 -1.807177 0.868705 -0.672682 15 1 0 -2.191704 0.928547 0.328972 16 1 0 -1.927994 1.776429 -1.237397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075805 0.000000 3 C 1.388524 2.121047 0.000000 4 H 2.127281 2.434888 1.074794 0.000000 5 H 2.126522 3.055709 1.073266 1.800392 0.000000 6 C 1.389754 2.121199 2.412102 3.376390 2.705630 7 H 2.125838 3.055270 2.702049 3.751938 2.552823 8 H 2.130259 2.437432 3.377979 4.248947 3.755838 9 C 2.878407 3.571707 2.678160 3.479258 2.780327 10 H 3.575929 4.424200 3.202371 4.044048 2.927728 11 C 2.674499 3.196434 3.146448 4.034815 3.448396 12 H 3.480317 4.042699 4.037766 4.999619 4.166953 13 H 2.773278 2.916610 3.447048 4.162134 4.022477 14 C 2.674549 3.195393 2.022419 2.457851 2.396606 15 H 2.772419 2.914438 2.393308 2.545548 3.109325 16 H 3.479185 4.039924 2.460879 2.634425 2.553809 6 7 8 9 10 6 C 0.000000 7 H 1.074367 0.000000 8 H 1.076015 1.802320 0.000000 9 C 2.676457 2.776495 3.481648 0.000000 10 H 3.202451 2.925292 4.047641 1.075686 0.000000 11 C 2.016636 2.389169 2.457002 1.389939 2.121948 12 H 2.457276 2.547149 2.635488 2.130321 2.437915 13 H 2.387899 3.103711 2.545064 2.126554 3.055901 14 C 3.144939 3.445709 4.036244 1.388459 2.120976 15 H 3.444364 4.019317 4.162724 2.127380 3.056572 16 H 4.037063 4.165347 5.001377 2.129416 2.437606 11 12 13 14 15 11 C 0.000000 12 H 1.076047 0.000000 13 H 1.074706 1.802299 0.000000 14 C 2.411555 3.377516 2.702743 0.000000 15 H 2.705174 3.755838 2.552926 1.074594 0.000000 16 H 3.377940 4.250939 3.753476 1.075854 1.800543 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 -1.411114 -0.006548 -0.278273 2 1 0 -1.800581 -0.008134 -1.281104 3 6 0 -0.984694 1.200743 0.258956 4 1 0 -1.313124 2.116923 -0.197039 5 1 0 -0.833125 1.272780 1.319021 6 6 0 -0.969412 -1.211308 0.255456 7 1 0 -0.816304 -1.279987 1.316638 8 1 0 -1.291682 -2.131970 -0.198782 9 6 0 1.413101 0.007942 0.277448 10 1 0 1.808425 0.010991 1.277852 11 6 0 0.981560 -1.201332 -0.254867 12 1 0 1.313534 -2.118615 0.199293 13 1 0 0.827420 -1.272651 -1.316068 14 6 0 0.970552 1.210196 -0.257861 15 1 0 0.813353 1.280235 -1.318584 16 1 0 1.292129 2.132266 0.193624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931267 4.0352784 2.4729922 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 231.8056711357 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:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000084 0.001830 -0.007461 Ang= 0.88 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) = -231.619315744 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 0.000229271 0.000056660 0.000072779 2 1 0.000051745 0.000122408 0.000048433 3 6 0.000263739 -0.000804773 0.001019402 4 1 -0.000096308 0.000908134 0.000264439 5 1 -0.000070239 -0.000002087 -0.000740229 6 6 -0.000304590 0.000032371 -0.000730017 7 1 0.000192488 -0.000285540 0.000118205 8 1 -0.000180219 -0.000056175 -0.000132035 9 6 0.000094370 0.000094537 0.000016430 10 1 0.000068184 0.000042574 -0.000093758 11 6 0.000172037 -0.000074650 0.000835535 12 1 0.000120038 -0.000027045 0.000121984 13 1 -0.000078688 -0.000233976 -0.000367474 14 6 -0.000997038 0.000244577 -0.000111454 15 1 0.000270293 -0.000148768 -0.000187060 16 1 0.000264917 0.000131753 -0.000135181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019402 RMS 0.000365194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796213 RMS 0.000176250 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05396 0.00651 0.01100 0.01238 0.01491 Eigenvalues --- 0.01672 0.01695 0.01759 0.01957 0.02156 Eigenvalues --- 0.02366 0.02646 0.02669 0.03264 0.03278 Eigenvalues --- 0.04186 0.04792 0.05295 0.06042 0.06671 Eigenvalues --- 0.07863 0.08019 0.08832 0.09769 0.14007 Eigenvalues --- 0.14274 0.14616 0.16758 0.29038 0.30814 Eigenvalues --- 0.31791 0.34859 0.36796 0.38542 0.39061 Eigenvalues --- 0.40255 0.40312 0.40364 0.41090 0.43155 Eigenvalues --- 0.48378 0.54575 Eigenvectors required to have negative eigenvalues: A14 A22 A26 A16 D21 1 -0.21379 -0.21347 0.21188 0.21172 0.18241 A8 A9 A28 A33 D43 1 0.18207 -0.18009 0.17723 -0.17606 0.17523 RFO step: Lambda0=1.605064473D-05 Lambda=-1.81198881D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00231020 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 0.00004 0.00000 0.00007 0.00007 2.03304 R2 2.62393 0.00000 0.00000 0.00222 0.00222 2.62615 R3 2.62625 0.00049 0.00000 -0.00159 -0.00158 2.62467 R4 2.03107 0.00080 0.00000 0.00212 0.00212 2.03319 R5 2.02818 0.00065 0.00000 0.00132 0.00132 2.02949 R6 4.52270 -0.00007 0.00000 -0.00266 -0.00267 4.52003 R7 4.81039 0.00017 0.00000 -0.00069 -0.00069 4.80970 R8 4.52893 0.00008 0.00000 -0.00514 -0.00513 4.52380 R9 2.03026 -0.00020 0.00000 0.00007 0.00007 2.03033 R10 2.03337 -0.00004 0.00000 0.00003 0.00003 2.03341 R11 4.51247 -0.00003 0.00000 0.00533 0.00533 4.51780 R12 4.51487 -0.00001 0.00000 0.00422 0.00422 4.51909 R13 2.03275 0.00010 0.00000 0.00028 0.00028 2.03303 R14 2.62660 0.00041 0.00000 -0.00185 -0.00185 2.62476 R15 2.62381 0.00007 0.00000 0.00240 0.00240 2.62621 R16 2.03343 -0.00004 0.00000 0.00001 0.00001 2.03344 R17 2.03090 -0.00040 0.00000 -0.00033 -0.00033 2.03057 R18 2.03069 -0.00008 0.00000 -0.00090 -0.00090 2.02979 R19 2.03307 0.00015 0.00000 0.00026 0.00026 2.03333 A1 2.06363 -0.00009 0.00000 -0.00078 -0.00078 2.06285 A2 2.06210 0.00014 0.00000 0.00105 0.00105 2.06316 A3 2.10313 -0.00007 0.00000 -0.00039 -0.00039 2.10274 A4 2.07507 0.00032 0.00000 0.00159 0.00159 2.07666 A5 2.07587 -0.00018 0.00000 -0.00242 -0.00241 2.07346 A6 1.57537 0.00023 0.00000 0.00212 0.00212 1.57749 A7 1.98776 -0.00003 0.00000 -0.00091 -0.00091 1.98685 A8 2.14446 -0.00031 0.00000 0.00109 0.00109 2.14555 A9 0.99400 0.00015 0.00000 -0.00185 -0.00185 0.99215 A10 2.07150 0.00013 0.00000 0.00312 0.00312 2.07462 A11 2.07649 0.00000 0.00000 0.00129 0.00128 2.07777 A12 1.57947 -0.00002 0.00000 0.00073 0.00074 1.58021 A13 1.98773 -0.00014 0.00000 -0.00055 -0.00057 1.98716 A14 2.14262 0.00015 0.00000 -0.00395 -0.00395 2.13867 A15 1.49629 -0.00012 0.00000 -0.00372 -0.00372 1.49257 A16 0.99494 -0.00020 0.00000 0.00334 0.00334 0.99828 A17 2.06320 -0.00005 0.00000 0.00019 0.00019 2.06339 A18 2.06376 -0.00009 0.00000 -0.00089 -0.00089 2.06288 A19 2.10218 0.00013 0.00000 0.00037 0.00037 2.10255 A20 1.58117 -0.00012 0.00000 -0.00036 -0.00036 1.58081 A21 1.49721 -0.00014 0.00000 -0.00441 -0.00441 1.49279 A22 2.14050 0.00025 0.00000 -0.00290 -0.00290 2.13760 A23 2.07628 0.00000 0.00000 0.00144 0.00143 2.07771 A24 2.07194 0.00013 0.00000 0.00290 0.00290 2.07484 A25 1.98716 -0.00014 0.00000 -0.00003 -0.00004 1.98712 A26 0.99604 -0.00021 0.00000 0.00283 0.00282 0.99886 A27 1.57961 -0.00008 0.00000 -0.00163 -0.00163 1.57798 A28 2.13847 0.00000 0.00000 0.00416 0.00416 2.14263 A29 1.49719 -0.00007 0.00000 -0.00468 -0.00468 1.49251 A30 2.07559 -0.00008 0.00000 -0.00068 -0.00068 2.07491 A31 2.07722 0.00007 0.00000 -0.00023 -0.00023 2.07699 A32 1.98461 0.00011 0.00000 0.00198 0.00199 1.98659 A33 0.99691 0.00017 0.00000 -0.00307 -0.00307 0.99384 A34 1.27523 0.00023 0.00000 -0.00350 -0.00350 1.27173 D1 0.31472 -0.00007 0.00000 0.00191 0.00192 0.31663 D2 2.87127 0.00014 0.00000 -0.00156 -0.00155 2.86972 D3 -1.16895 -0.00016 0.00000 0.00022 0.00021 -1.16874 D4 3.10188 -0.00009 0.00000 0.00177 0.00178 3.10366 D5 -0.62475 0.00012 0.00000 -0.00170 -0.00169 -0.62644 D6 1.61821 -0.00018 0.00000 0.00008 0.00007 1.61828 D7 -2.87301 0.00010 0.00000 -0.00020 -0.00020 -2.87321 D8 -0.32191 0.00003 0.00000 0.00661 0.00662 -0.31529 D9 1.16851 -0.00012 0.00000 0.00273 0.00273 1.17124 D10 0.62271 0.00016 0.00000 0.00030 0.00030 0.62301 D11 -3.10938 0.00009 0.00000 0.00712 0.00712 -3.10226 D12 -1.61895 -0.00006 0.00000 0.00323 0.00323 -1.61572 D13 1.87215 -0.00007 0.00000 0.00313 0.00312 1.87527 D14 -1.82663 0.00025 0.00000 0.00066 0.00066 -1.82597 D15 -0.07065 0.00002 0.00000 0.00130 0.00130 -0.06936 D16 -2.03057 0.00016 0.00000 -0.00202 -0.00202 -2.03258 D17 0.15780 -0.00003 0.00000 -0.00291 -0.00290 0.15490 D18 -2.03132 0.00016 0.00000 -0.00241 -0.00240 -2.03372 D19 0.15727 0.00000 0.00000 -0.00263 -0.00263 0.15465 D20 2.17386 0.00008 0.00000 -0.00245 -0.00246 2.17140 D21 -1.87363 -0.00017 0.00000 0.00187 0.00187 -1.87176 D22 1.82977 -0.00015 0.00000 -0.00513 -0.00513 1.82465 D23 0.06964 0.00003 0.00000 0.00245 0.00244 0.07208 D24 2.02999 0.00011 0.00000 -0.00298 -0.00298 2.02701 D25 -0.15520 -0.00010 0.00000 -0.00571 -0.00571 -0.16091 D26 -2.17589 0.00012 0.00000 -0.00163 -0.00163 -2.17752 D27 2.03109 0.00008 0.00000 -0.00373 -0.00373 2.02736 D28 -2.17516 0.00010 0.00000 -0.00213 -0.00213 -2.17729 D29 -0.15502 -0.00011 0.00000 -0.00580 -0.00579 -0.16081 D30 1.17468 -0.00022 0.00000 -0.00189 -0.00189 1.17279 D31 -0.31774 0.00001 0.00000 0.00340 0.00340 -0.31434 D32 -2.86805 0.00006 0.00000 -0.00440 -0.00441 -2.87245 D33 -1.61373 -0.00020 0.00000 -0.00067 -0.00067 -1.61440 D34 -3.10615 0.00003 0.00000 0.00462 0.00462 -3.10152 D35 0.62673 0.00008 0.00000 -0.00318 -0.00319 0.62355 D36 -1.17506 -0.00001 0.00000 0.00426 0.00426 -1.17080 D37 2.86962 0.00009 0.00000 0.00063 0.00063 2.87025 D38 0.31644 -0.00014 0.00000 -0.00199 -0.00199 0.31445 D39 1.61323 -0.00002 0.00000 0.00326 0.00326 1.61649 D40 -0.62527 0.00007 0.00000 -0.00038 -0.00038 -0.62565 D41 3.10474 -0.00015 0.00000 -0.00300 -0.00300 3.10174 D42 0.06947 0.00004 0.00000 0.00253 0.00252 0.07199 D43 -1.87488 -0.00011 0.00000 0.00286 0.00287 -1.87201 D44 1.82919 -0.00010 0.00000 -0.00497 -0.00497 1.82421 D45 -0.07016 -0.00002 0.00000 0.00102 0.00102 -0.06914 D46 0.30003 0.00013 0.00000 0.00283 0.00283 0.30286 D47 1.87352 -0.00021 0.00000 0.00154 0.00154 1.87506 D48 2.24371 -0.00006 0.00000 0.00335 0.00335 2.24705 D49 -1.82682 -0.00001 0.00000 0.00337 0.00336 -1.82345 D50 -1.45663 0.00014 0.00000 0.00517 0.00517 -1.45146 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.009902 0.001800 NO RMS Displacement 0.002310 0.001200 NO Predicted change in Energy=-1.030997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337943 -0.191288 0.524189 2 1 0 0.190434 -0.185417 1.589851 3 6 0 0.144561 0.995845 -0.171930 4 1 0 0.148419 1.924933 0.370636 5 1 0 0.524622 1.076325 -1.173165 6 6 0 0.294067 -1.411406 -0.137983 7 1 0 0.679844 -1.472541 -1.138875 8 1 0 0.410440 -2.318251 0.429413 9 6 0 -1.852567 -0.349124 -1.337256 10 1 0 -1.706845 -0.351033 -2.403172 11 6 0 -1.659238 -1.538086 -0.645731 12 1 0 -1.662424 -2.465885 -1.190767 13 1 0 -2.035268 -1.622080 0.357346 14 6 0 -1.806723 0.869335 -0.670469 15 1 0 -2.193094 0.928128 0.330025 16 1 0 -1.922755 1.777800 -1.235258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075840 0.000000 3 C 1.389699 2.121641 0.000000 4 H 2.130232 2.437587 1.075917 0.000000 5 H 2.126664 3.055803 1.073962 1.801384 0.000000 6 C 1.388915 2.121132 2.412128 3.378027 2.704360 7 H 2.127037 3.056495 2.704522 3.755511 2.553818 8 H 2.130307 2.438032 3.378688 4.251672 3.755587 9 C 2.878927 3.573319 2.674966 3.477380 2.776663 10 H 3.574369 4.423950 3.196908 4.039311 2.920567 11 C 2.677931 3.201380 3.146265 4.036475 3.447112 12 H 3.480852 4.045424 4.035690 4.999641 4.163020 13 H 2.776173 2.921784 3.447509 4.165329 4.022051 14 C 2.674271 3.195339 2.017933 2.453725 2.393892 15 H 2.774336 2.916908 2.391898 2.545182 3.109264 16 H 3.476163 4.037454 2.452735 2.624938 2.546679 6 7 8 9 10 6 C 0.000000 7 H 1.074406 0.000000 8 H 1.076033 1.802035 0.000000 9 C 2.678569 2.777504 3.481347 0.000000 10 H 3.202986 2.924468 4.046774 1.075833 0.000000 11 C 2.022191 2.391400 2.459301 1.388962 2.121311 12 H 2.459296 2.544730 2.635060 2.130327 2.438134 13 H 2.390718 3.103687 2.543882 2.127316 3.056776 14 C 3.146211 3.447725 4.035624 1.389730 2.121682 15 H 3.446508 4.021773 4.162600 2.127712 3.056642 16 H 4.036006 4.165036 4.999256 2.130524 2.437739 11 12 13 14 15 11 C 0.000000 12 H 1.076050 0.000000 13 H 1.074531 1.802129 0.000000 14 C 2.412062 3.378643 2.704772 0.000000 15 H 2.705423 3.756826 2.555233 1.074118 0.000000 16 H 3.378178 4.251895 3.756093 1.075991 1.801426 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 -1.412080 -0.001039 -0.277960 2 1 0 -1.803120 0.000471 -1.280216 3 6 0 -0.976704 1.204643 0.258734 4 1 0 -1.300940 2.124679 -0.195141 5 1 0 -0.824900 1.273932 1.319653 6 6 0 -0.977000 -1.207483 0.255223 7 1 0 -0.821725 -1.279881 1.315881 8 1 0 -1.299630 -2.126989 -0.201137 9 6 0 1.412721 0.002256 0.277659 10 1 0 1.805200 0.004814 1.279342 11 6 0 0.979742 -1.205190 -0.255085 12 1 0 1.304517 -2.123950 0.201298 13 1 0 0.823742 -1.278262 -1.315718 14 6 0 0.973780 1.206862 -0.258628 15 1 0 0.819358 1.276965 -1.319273 16 1 0 1.294743 2.127930 0.195654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912043 4.0347624 2.4723964 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 231.7761681322 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:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000078 0.000037 0.002015 Ang= -0.23 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) = -231.619321407 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000097095 -0.000518438 0.000001407 2 1 0.000005755 -0.000006665 0.000008821 3 6 -0.000601274 -0.000002358 0.000262210 4 1 0.000133676 0.000071421 0.000020658 5 1 -0.000072690 0.000100299 -0.000272436 6 6 0.000628478 0.000330693 -0.000058316 7 1 0.000033430 -0.000042935 0.000169599 8 1 -0.000092670 0.000036977 -0.000047512 9 6 -0.000000908 -0.000473794 0.000154888 10 1 0.000022829 -0.000006964 0.000009124 11 6 -0.000686435 0.000190723 0.000109717 12 1 0.000062079 0.000053568 0.000055748 13 1 -0.000031284 -0.000034431 -0.000280218 14 6 0.000816146 0.000339413 -0.000178927 15 1 -0.000058244 -0.000009728 0.000075042 16 1 -0.000255983 -0.000027783 -0.000029805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816146 RMS 0.000255039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314551 RMS 0.000099868 Search for a saddle point. Step number 9 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06917 0.00803 0.01077 0.01133 0.01501 Eigenvalues --- 0.01577 0.01674 0.01752 0.01894 0.01978 Eigenvalues --- 0.02435 0.02664 0.02989 0.03207 0.03540 Eigenvalues --- 0.04115 0.04680 0.05320 0.06062 0.06669 Eigenvalues --- 0.07879 0.08022 0.08830 0.09758 0.13969 Eigenvalues --- 0.14272 0.14618 0.16752 0.28986 0.30727 Eigenvalues --- 0.31741 0.34884 0.36383 0.38540 0.39061 Eigenvalues --- 0.40252 0.40307 0.40335 0.41088 0.43156 Eigenvalues --- 0.48377 0.54587 Eigenvectors required to have negative eigenvalues: A14 A16 A22 A26 R11 1 -0.20884 0.20304 -0.19917 0.19914 0.18488 R12 A28 D21 D43 D48 1 0.17693 0.17466 0.17122 0.17019 0.16962 RFO step: Lambda0=3.422116004D-06 Lambda=-1.51052119D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00343534 RMS(Int)= 0.00000867 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00001 0.00000 0.00004 0.00004 2.03308 R2 2.62615 0.00026 0.00000 -0.00048 -0.00048 2.62567 R3 2.62467 -0.00027 0.00000 0.00064 0.00064 2.62530 R4 2.03319 0.00009 0.00000 0.00071 0.00072 2.03390 R5 2.02949 0.00031 0.00000 0.00069 0.00070 2.03020 R6 4.52003 -0.00014 0.00000 -0.00148 -0.00147 4.51856 R7 4.80970 -0.00001 0.00000 0.00564 0.00564 4.81533 R8 4.52380 -0.00018 0.00000 -0.01163 -0.01163 4.51217 R9 2.03033 -0.00022 0.00000 -0.00052 -0.00052 2.02982 R10 2.03341 -0.00007 0.00000 -0.00006 -0.00006 2.03335 R11 4.51780 0.00022 0.00000 0.00934 0.00934 4.52714 R12 4.51909 0.00022 0.00000 0.00758 0.00758 4.52667 R13 2.03303 -0.00001 0.00000 0.00004 0.00004 2.03307 R14 2.62476 -0.00029 0.00000 0.00027 0.00027 2.62503 R15 2.62621 0.00017 0.00000 -0.00088 -0.00088 2.62533 R16 2.03344 -0.00007 0.00000 -0.00012 -0.00012 2.03332 R17 2.03057 -0.00031 0.00000 -0.00079 -0.00079 2.02978 R18 2.02979 0.00018 0.00000 0.00087 0.00086 2.03065 R19 2.03333 0.00002 0.00000 0.00000 0.00000 2.03333 A1 2.06285 -0.00001 0.00000 -0.00049 -0.00049 2.06236 A2 2.06316 0.00002 0.00000 -0.00048 -0.00048 2.06268 A3 2.10274 -0.00001 0.00000 0.00098 0.00097 2.10372 A4 2.07666 0.00004 0.00000 0.00128 0.00128 2.07794 A5 2.07346 -0.00009 0.00000 0.00047 0.00047 2.07393 A6 1.57749 0.00010 0.00000 0.00331 0.00330 1.58080 A7 1.98685 0.00000 0.00000 -0.00071 -0.00071 1.98614 A8 2.14555 -0.00004 0.00000 -0.00820 -0.00819 2.13736 A9 0.99215 -0.00001 0.00000 0.00657 0.00656 0.99871 A10 2.07462 0.00014 0.00000 0.00272 0.00272 2.07734 A11 2.07777 -0.00004 0.00000 -0.00125 -0.00125 2.07651 A12 1.58021 -0.00004 0.00000 -0.00104 -0.00104 1.57917 A13 1.98716 -0.00004 0.00000 -0.00147 -0.00146 1.98570 A14 2.13867 -0.00010 0.00000 0.00348 0.00348 2.14215 A15 1.49257 0.00003 0.00000 -0.00327 -0.00327 1.48930 A16 0.99828 0.00008 0.00000 -0.00391 -0.00391 0.99437 A17 2.06339 -0.00001 0.00000 -0.00064 -0.00064 2.06274 A18 2.06288 -0.00005 0.00000 -0.00030 -0.00031 2.06257 A19 2.10255 0.00006 0.00000 0.00020 0.00020 2.10275 A20 1.58081 -0.00007 0.00000 -0.00177 -0.00178 1.57903 A21 1.49279 0.00003 0.00000 -0.00312 -0.00312 1.48967 A22 2.13760 -0.00005 0.00000 0.00491 0.00491 2.14251 A23 2.07771 -0.00003 0.00000 -0.00108 -0.00109 2.07662 A24 2.07484 0.00013 0.00000 0.00224 0.00223 2.07707 A25 1.98712 -0.00005 0.00000 -0.00156 -0.00155 1.98557 A26 0.99886 0.00007 0.00000 -0.00470 -0.00470 0.99416 A27 1.57798 0.00009 0.00000 0.00343 0.00344 1.58142 A28 2.14263 0.00007 0.00000 -0.00088 -0.00089 2.14174 A29 1.49251 0.00003 0.00000 0.00082 0.00082 1.49333 A30 2.07491 -0.00017 0.00000 -0.00296 -0.00296 2.07195 A31 2.07699 0.00007 0.00000 0.00049 0.00049 2.07748 A32 1.98659 0.00002 0.00000 0.00077 0.00077 1.98736 A33 0.99384 -0.00003 0.00000 0.00207 0.00206 0.99590 A34 1.27173 0.00000 0.00000 0.00263 0.00262 1.27435 D1 0.31663 0.00011 0.00000 0.00177 0.00177 0.31841 D2 2.86972 0.00001 0.00000 0.00343 0.00343 2.87315 D3 -1.16874 0.00000 0.00000 -0.00406 -0.00406 -1.17280 D4 3.10366 0.00010 0.00000 0.00168 0.00168 3.10534 D5 -0.62644 0.00001 0.00000 0.00334 0.00334 -0.62310 D6 1.61828 -0.00001 0.00000 -0.00414 -0.00414 1.61414 D7 -2.87321 -0.00001 0.00000 0.00480 0.00480 -2.86841 D8 -0.31529 0.00007 0.00000 0.00433 0.00432 -0.31097 D9 1.17124 0.00008 0.00000 0.00005 0.00005 1.17129 D10 0.62301 0.00000 0.00000 0.00489 0.00489 0.62790 D11 -3.10226 0.00008 0.00000 0.00441 0.00441 -3.09784 D12 -1.61572 0.00009 0.00000 0.00014 0.00014 -1.61558 D13 1.87527 0.00002 0.00000 -0.00307 -0.00307 1.87220 D14 -1.82597 -0.00005 0.00000 -0.00087 -0.00088 -1.82684 D15 -0.06936 -0.00001 0.00000 -0.00141 -0.00141 -0.07077 D16 -2.03258 0.00006 0.00000 0.00376 0.00376 -2.02882 D17 0.15490 0.00001 0.00000 0.00317 0.00317 0.15806 D18 -2.03372 0.00013 0.00000 0.00526 0.00526 -2.02846 D19 0.15465 0.00002 0.00000 0.00380 0.00380 0.15845 D20 2.17140 0.00007 0.00000 0.00509 0.00509 2.17649 D21 -1.87176 0.00002 0.00000 -0.00312 -0.00313 -1.87489 D22 1.82465 -0.00005 0.00000 -0.00265 -0.00265 1.82200 D23 0.07208 0.00000 0.00000 0.00075 0.00075 0.07283 D24 2.02701 0.00007 0.00000 0.00215 0.00215 2.02916 D25 -0.16091 -0.00003 0.00000 -0.00211 -0.00211 -0.16302 D26 -2.17752 0.00003 0.00000 0.00109 0.00109 -2.17643 D27 2.02736 0.00005 0.00000 0.00149 0.00149 2.02885 D28 -2.17729 0.00003 0.00000 0.00066 0.00066 -2.17663 D29 -0.16081 -0.00003 0.00000 -0.00224 -0.00224 -0.16305 D30 1.17279 0.00006 0.00000 -0.00445 -0.00445 1.16834 D31 -0.31434 0.00006 0.00000 0.00007 0.00007 -0.31427 D32 -2.87245 0.00000 0.00000 0.00132 0.00132 -2.87114 D33 -1.61440 0.00006 0.00000 -0.00203 -0.00203 -1.61643 D34 -3.10152 0.00006 0.00000 0.00249 0.00249 -3.09903 D35 0.62355 0.00000 0.00000 0.00374 0.00374 0.62728 D36 -1.17080 0.00005 0.00000 0.00224 0.00224 -1.16856 D37 2.87025 -0.00002 0.00000 0.00221 0.00222 2.87247 D38 0.31445 0.00013 0.00000 0.00507 0.00507 0.31953 D39 1.61649 0.00006 0.00000 -0.00024 -0.00025 1.61624 D40 -0.62565 -0.00002 0.00000 -0.00027 -0.00027 -0.62592 D41 3.10174 0.00013 0.00000 0.00259 0.00259 3.10433 D42 0.07199 0.00000 0.00000 0.00086 0.00087 0.07286 D43 -1.87201 0.00004 0.00000 -0.00271 -0.00272 -1.87473 D44 1.82421 -0.00003 0.00000 -0.00159 -0.00160 1.82262 D45 -0.06914 -0.00002 0.00000 -0.00194 -0.00194 -0.07108 D46 0.30286 -0.00001 0.00000 -0.00324 -0.00324 0.29962 D47 1.87506 0.00002 0.00000 -0.00036 -0.00037 1.87469 D48 2.24705 0.00003 0.00000 -0.00166 -0.00166 2.24539 D49 -1.82345 -0.00011 0.00000 -0.00309 -0.00309 -1.82654 D50 -1.45146 -0.00010 0.00000 -0.00439 -0.00438 -1.45584 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.011694 0.001800 NO RMS Displacement 0.003435 0.001200 NO Predicted change in Energy=-5.851401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339388 -0.192085 0.523694 2 1 0 0.193848 -0.189450 1.589660 3 6 0 0.144553 0.997235 -0.167760 4 1 0 0.150802 1.925568 0.376824 5 1 0 0.519790 1.080631 -1.170971 6 6 0 0.294468 -1.410830 -0.141635 7 1 0 0.681643 -1.473222 -1.141617 8 1 0 0.408191 -2.318495 0.424926 9 6 0 -1.852558 -0.349818 -1.337009 10 1 0 -1.704134 -0.354994 -2.402564 11 6 0 -1.660209 -1.537060 -0.641972 12 1 0 -1.661710 -2.465582 -1.185657 13 1 0 -2.038661 -1.621386 0.359717 14 6 0 -1.806186 0.870223 -0.674134 15 1 0 -2.193985 0.929293 0.326281 16 1 0 -1.923825 1.777228 -1.240931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389443 2.121126 0.000000 4 H 2.131101 2.438468 1.076295 0.000000 5 H 2.127026 3.056211 1.074333 1.801594 0.000000 6 C 1.389251 2.121149 2.412868 3.379495 2.705121 7 H 2.128781 3.057104 2.709248 3.760217 2.559145 8 H 2.129814 2.436263 3.378587 4.252133 3.756780 9 C 2.879535 3.574757 2.677713 3.482536 2.775210 10 H 3.572885 4.423527 3.200081 4.045584 2.919534 11 C 2.676961 3.199025 3.147172 4.038254 3.447396 12 H 3.477795 4.040576 4.036063 5.000874 4.163506 13 H 2.779372 2.923576 3.449903 4.168324 4.023627 14 C 2.677084 3.201220 2.019388 2.459282 2.387736 15 H 2.777488 2.923946 2.391119 2.548164 3.103102 16 H 3.480550 4.045319 2.457290 2.634998 2.541928 6 7 8 9 10 6 C 0.000000 7 H 1.074133 0.000000 8 H 1.076002 1.800922 0.000000 9 C 2.676637 2.778919 3.477224 0.000000 10 H 3.197030 2.921019 4.038806 1.075856 0.000000 11 C 2.021641 2.395411 2.455034 1.389107 2.121060 12 H 2.455426 2.545195 2.626805 2.129739 2.436647 13 H 2.395659 3.110629 2.545054 2.128473 3.057100 14 C 3.146347 3.449575 4.034764 1.389263 2.121094 15 H 3.447828 4.024430 4.162833 2.125848 3.055478 16 H 4.036457 4.166984 4.998832 2.130407 2.438037 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074113 1.800816 0.000000 14 C 2.411919 3.377887 2.707583 0.000000 15 H 2.702837 3.754257 2.555623 1.074574 0.000000 16 H 3.378276 4.251258 3.758436 1.075991 1.802258 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 -1.412798 -0.006161 -0.277245 2 1 0 -1.805242 -0.009234 -1.278969 3 6 0 -0.982083 1.203015 0.254666 4 1 0 -1.311796 2.121144 -0.200022 5 1 0 -0.825766 1.276115 1.315050 6 6 0 -0.972117 -1.209830 0.258479 7 1 0 -0.818491 -1.283017 1.319047 8 1 0 -1.289287 -2.130929 -0.198423 9 6 0 1.412724 0.005303 0.277749 10 1 0 1.802617 0.005648 1.280470 11 6 0 0.982298 -1.201688 -0.258462 12 1 0 1.307449 -2.120327 0.197749 13 1 0 0.829582 -1.275486 -1.319098 14 6 0 0.971891 1.210206 -0.255100 15 1 0 0.818809 1.280113 -1.316414 16 1 0 1.292629 2.130904 0.200089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903822 4.0332078 2.4712929 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 231.7495480622 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:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000057 0.000063 -0.001435 Ang= 0.16 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) = -231.619314911 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.000029918 -0.000105324 -0.000048770 2 1 -0.000002745 -0.000048161 -0.000004354 3 6 -0.000004908 0.000040359 -0.000636784 4 1 -0.000177153 -0.000255869 -0.000062390 5 1 0.000279475 0.000068994 0.000139341 6 6 -0.000165011 -0.000077100 0.000680338 7 1 -0.000204737 0.000231098 -0.000131509 8 1 0.000219775 0.000024485 0.000054422 9 6 0.000286177 -0.000132357 -0.000038013 10 1 -0.000060480 -0.000070617 -0.000017736 11 6 0.000094633 -0.000222857 -0.000687892 12 1 -0.000142561 -0.000024688 -0.000050412 13 1 0.000160514 0.000248455 0.000151547 14 6 -0.000322430 0.000074051 0.000816225 15 1 0.000004416 0.000243710 -0.000218024 16 1 0.000064954 0.000005822 0.000054011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816225 RMS 0.000248024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324782 RMS 0.000118691 Search for a saddle point. Step number 10 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07152 0.00695 0.00998 0.01141 0.01505 Eigenvalues --- 0.01661 0.01692 0.01784 0.01962 0.02225 Eigenvalues --- 0.02580 0.02663 0.03037 0.03203 0.03553 Eigenvalues --- 0.04537 0.05310 0.05742 0.06231 0.06673 Eigenvalues --- 0.07899 0.08012 0.08837 0.09787 0.14030 Eigenvalues --- 0.14266 0.14631 0.16745 0.29010 0.30695 Eigenvalues --- 0.31775 0.34886 0.37001 0.38541 0.39060 Eigenvalues --- 0.40254 0.40312 0.40352 0.41090 0.43186 Eigenvalues --- 0.48379 0.54588 Eigenvectors required to have negative eigenvalues: R11 R8 R12 A14 A16 1 0.23262 -0.22746 0.21309 -0.19682 0.18809 A26 A28 A22 D48 A33 1 0.17904 0.17884 -0.17877 0.16467 -0.16305 RFO step: Lambda0=1.966929773D-06 Lambda=-1.75335978D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184924 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00003 -0.00003 2.03305 R2 2.62567 0.00010 0.00000 -0.00016 -0.00016 2.62551 R3 2.62530 -0.00028 0.00000 -0.00011 -0.00011 2.62520 R4 2.03390 -0.00017 0.00000 -0.00051 -0.00051 2.03339 R5 2.03020 -0.00024 0.00000 -0.00010 -0.00010 2.03010 R6 4.51856 0.00010 0.00000 -0.00013 -0.00013 4.51843 R7 4.81533 -0.00017 0.00000 -0.00706 -0.00706 4.80827 R8 4.51217 0.00019 0.00000 0.00928 0.00928 4.52145 R9 2.02982 0.00022 0.00000 0.00007 0.00007 2.02989 R10 2.03335 0.00003 0.00000 -0.00005 -0.00005 2.03330 R11 4.52714 -0.00010 0.00000 -0.00664 -0.00664 4.52049 R12 4.52667 -0.00013 0.00000 -0.00519 -0.00519 4.52148 R13 2.03307 0.00001 0.00000 -0.00002 -0.00002 2.03305 R14 2.62503 -0.00015 0.00000 0.00020 0.00020 2.62523 R15 2.62533 0.00031 0.00000 0.00016 0.00016 2.62549 R16 2.03332 0.00005 0.00000 0.00000 0.00000 2.03332 R17 2.02978 0.00024 0.00000 0.00019 0.00019 2.02997 R18 2.03065 -0.00032 0.00000 -0.00056 -0.00056 2.03009 R19 2.03333 -0.00003 0.00000 0.00002 0.00002 2.03335 A1 2.06236 0.00005 0.00000 0.00050 0.00050 2.06286 A2 2.06268 -0.00004 0.00000 0.00034 0.00034 2.06301 A3 2.10372 0.00000 0.00000 -0.00093 -0.00093 2.10279 A4 2.07794 -0.00014 0.00000 -0.00065 -0.00065 2.07729 A5 2.07393 0.00011 0.00000 -0.00024 -0.00024 2.07369 A6 1.58080 -0.00005 0.00000 -0.00136 -0.00136 1.57943 A7 1.98614 0.00000 0.00000 0.00071 0.00071 1.98685 A8 2.13736 0.00015 0.00000 0.00487 0.00487 2.14223 A9 0.99871 -0.00016 0.00000 -0.00363 -0.00363 0.99508 A10 2.07734 -0.00019 0.00000 -0.00266 -0.00267 2.07467 A11 2.07651 0.00005 0.00000 0.00074 0.00074 2.07725 A12 1.57917 0.00013 0.00000 -0.00001 -0.00002 1.57915 A13 1.98570 0.00010 0.00000 0.00088 0.00088 1.98657 A14 2.14215 -0.00015 0.00000 -0.00099 -0.00099 2.14115 A15 1.48930 0.00013 0.00000 0.00360 0.00360 1.49291 A16 0.99437 0.00015 0.00000 0.00148 0.00148 0.99585 A17 2.06274 -0.00007 0.00000 0.00034 0.00034 2.06308 A18 2.06257 0.00006 0.00000 0.00029 0.00029 2.06286 A19 2.10275 0.00003 0.00000 0.00027 0.00027 2.10302 A20 1.57903 0.00008 0.00000 0.00025 0.00024 1.57927 A21 1.48967 0.00011 0.00000 0.00361 0.00361 1.49329 A22 2.14251 -0.00014 0.00000 -0.00212 -0.00212 2.14039 A23 2.07662 0.00008 0.00000 0.00059 0.00059 2.07721 A24 2.07707 -0.00018 0.00000 -0.00203 -0.00203 2.07504 A25 1.98557 0.00009 0.00000 0.00081 0.00081 1.98638 A26 0.99416 0.00014 0.00000 0.00213 0.00214 0.99630 A27 1.58142 -0.00022 0.00000 -0.00192 -0.00192 1.57950 A28 2.14174 0.00014 0.00000 -0.00170 -0.00170 2.14004 A29 1.49333 -0.00002 0.00000 0.00026 0.00026 1.49359 A30 2.07195 0.00023 0.00000 0.00271 0.00271 2.07467 A31 2.07748 -0.00007 0.00000 -0.00016 -0.00016 2.07732 A32 1.98736 -0.00012 0.00000 -0.00077 -0.00077 1.98659 A33 0.99590 -0.00013 0.00000 0.00052 0.00052 0.99642 A34 1.27435 -0.00013 0.00000 0.00064 0.00064 1.27499 D1 0.31841 -0.00002 0.00000 -0.00213 -0.00213 0.31627 D2 2.87315 -0.00007 0.00000 -0.00223 -0.00223 2.87092 D3 -1.17280 0.00012 0.00000 0.00267 0.00267 -1.17013 D4 3.10534 0.00000 0.00000 -0.00234 -0.00234 3.10300 D5 -0.62310 -0.00004 0.00000 -0.00244 -0.00244 -0.62554 D6 1.61414 0.00015 0.00000 0.00246 0.00246 1.61660 D7 -2.86841 -0.00003 0.00000 -0.00338 -0.00338 -2.87179 D8 -0.31097 -0.00008 0.00000 -0.00503 -0.00503 -0.31600 D9 1.17129 0.00014 0.00000 -0.00095 -0.00094 1.17035 D10 0.62790 -0.00008 0.00000 -0.00320 -0.00320 0.62470 D11 -3.09784 -0.00012 0.00000 -0.00485 -0.00485 -3.10269 D12 -1.61558 0.00009 0.00000 -0.00077 -0.00077 -1.61635 D13 1.87220 0.00014 0.00000 0.00189 0.00189 1.87409 D14 -1.82684 0.00004 0.00000 0.00138 0.00138 -1.82546 D15 -0.07077 -0.00001 0.00000 -0.00001 -0.00001 -0.07078 D16 -2.02882 -0.00011 0.00000 -0.00092 -0.00092 -2.02974 D17 0.15806 0.00006 0.00000 -0.00004 -0.00004 0.15803 D18 -2.02846 -0.00013 0.00000 -0.00176 -0.00176 -2.03021 D19 0.15845 0.00006 0.00000 -0.00061 -0.00061 0.15784 D20 2.17649 -0.00007 0.00000 -0.00174 -0.00174 2.17475 D21 -1.87489 0.00007 0.00000 0.00149 0.00149 -1.87340 D22 1.82200 0.00012 0.00000 0.00302 0.00302 1.82502 D23 0.07283 -0.00003 0.00000 -0.00180 -0.00180 0.07103 D24 2.02916 -0.00011 0.00000 0.00045 0.00045 2.02960 D25 -0.16302 0.00010 0.00000 0.00433 0.00433 -0.15869 D26 -2.17643 -0.00007 0.00000 0.00106 0.00106 -2.17537 D27 2.02885 -0.00012 0.00000 0.00104 0.00103 2.02988 D28 -2.17663 -0.00006 0.00000 0.00148 0.00148 -2.17515 D29 -0.16305 0.00010 0.00000 0.00443 0.00443 -0.15862 D30 1.16834 0.00015 0.00000 0.00365 0.00365 1.17199 D31 -0.31427 -0.00003 0.00000 -0.00060 -0.00060 -0.31486 D32 -2.87114 -0.00004 0.00000 0.00031 0.00031 -2.87083 D33 -1.61643 0.00010 0.00000 0.00077 0.00077 -1.61566 D34 -3.09903 -0.00008 0.00000 -0.00347 -0.00347 -3.10251 D35 0.62728 -0.00009 0.00000 -0.00257 -0.00257 0.62471 D36 -1.16856 0.00007 0.00000 -0.00356 -0.00356 -1.17212 D37 2.87247 -0.00005 0.00000 -0.00134 -0.00133 2.87113 D38 0.31953 -0.00007 0.00000 -0.00432 -0.00432 0.31520 D39 1.61624 0.00010 0.00000 -0.00067 -0.00067 1.61557 D40 -0.62592 -0.00002 0.00000 0.00155 0.00155 -0.62436 D41 3.10433 -0.00005 0.00000 -0.00143 -0.00143 3.10289 D42 0.07286 -0.00003 0.00000 -0.00189 -0.00189 0.07097 D43 -1.87473 0.00012 0.00000 0.00140 0.00140 -1.87333 D44 1.82262 0.00010 0.00000 0.00227 0.00226 1.82488 D45 -0.07108 -0.00001 0.00000 0.00046 0.00046 -0.07062 D46 0.29962 -0.00003 0.00000 0.00089 0.00089 0.30051 D47 1.87469 -0.00001 0.00000 -0.00131 -0.00131 1.87338 D48 2.24539 -0.00002 0.00000 -0.00088 -0.00089 2.24451 D49 -1.82654 0.00002 0.00000 0.00165 0.00165 -1.82489 D50 -1.45584 0.00001 0.00000 0.00207 0.00208 -1.45376 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.007758 0.001800 NO RMS Displacement 0.001850 0.001200 NO Predicted change in Energy=-7.783632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338438 -0.192017 0.524313 2 1 0 0.191236 -0.188107 1.590029 3 6 0 0.145063 0.996132 -0.169390 4 1 0 0.148756 1.924621 0.374412 5 1 0 0.523896 1.078267 -1.171300 6 6 0 0.293861 -1.411201 -0.140115 7 1 0 0.680424 -1.471086 -1.140528 8 1 0 0.410743 -2.318712 0.426001 9 6 0 -1.852327 -0.349649 -1.337119 10 1 0 -1.706554 -0.353649 -2.403034 11 6 0 -1.659101 -1.537711 -0.643517 12 1 0 -1.662993 -2.466123 -1.187379 13 1 0 -2.036258 -1.620712 0.358881 14 6 0 -1.806983 0.869842 -0.672985 15 1 0 -2.192788 0.930078 0.327813 16 1 0 -1.923996 1.777284 -1.239230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.389358 2.121347 0.000000 4 H 2.130400 2.437857 1.076024 0.000000 5 H 2.126762 3.056027 1.074282 1.801741 0.000000 6 C 1.389194 2.121295 2.412105 3.378387 2.704387 7 H 2.127126 3.056351 2.704974 3.756133 2.554339 8 H 2.130194 2.437750 3.378353 4.251726 3.755482 9 C 2.879102 3.573576 2.676618 3.479364 2.777206 10 H 3.574559 4.424202 3.199931 4.043129 2.922749 11 C 2.676729 3.199048 3.146452 4.036368 3.447807 12 H 3.479536 4.042464 4.036406 5.000026 4.164786 13 H 2.776278 2.920585 3.447478 4.164602 4.022478 14 C 2.676545 3.198964 2.019911 2.456525 2.392646 15 H 2.775754 2.920120 2.391050 2.544428 3.106391 16 H 3.479488 4.042484 2.456779 2.630941 2.546648 6 7 8 9 10 6 C 0.000000 7 H 1.074171 0.000000 8 H 1.075977 1.801447 0.000000 9 C 2.676907 2.776886 3.479553 0.000000 10 H 3.200137 2.922371 4.043249 1.075844 0.000000 11 C 2.020762 2.392663 2.457252 1.389213 2.121357 12 H 2.457417 2.546350 2.631560 2.130195 2.437675 13 H 2.392142 3.106602 2.545491 2.127404 3.056522 14 C 3.146530 3.447569 4.036453 1.389348 2.121340 15 H 3.447312 4.022059 4.164451 2.127348 3.056452 16 H 4.036506 4.164691 5.000119 2.130391 2.437744 11 12 13 14 15 11 C 0.000000 12 H 1.075988 0.000000 13 H 1.074215 1.801379 0.000000 14 C 2.412270 3.378460 2.705582 0.000000 15 H 2.705232 3.756417 2.555777 1.074276 0.000000 16 H 3.378496 4.251743 3.756720 1.076001 1.801563 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 -1.412422 0.000035 -0.277855 2 1 0 -1.803638 0.000052 -1.280045 3 6 0 -0.976712 1.206146 0.256718 4 1 0 -1.300166 2.125990 -0.198356 5 1 0 -0.823516 1.277003 1.317658 6 6 0 -0.977267 -1.205958 0.257011 7 1 0 -0.823079 -1.277336 1.317659 8 1 0 -1.300882 -2.125736 -0.197970 9 6 0 1.412585 -0.000132 0.277632 10 1 0 1.805147 -0.000149 1.279298 11 6 0 0.977048 -1.206146 -0.256924 12 1 0 1.300700 -2.125900 0.198107 13 1 0 0.822206 -1.277976 -1.317491 14 6 0 0.976887 1.206124 -0.256597 15 1 0 0.821829 1.277801 -1.317205 16 1 0 1.300682 2.125843 0.198432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911108 4.0338894 2.4719033 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 231.7658255844 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:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000053 -0.000052 0.002069 Ang= -0.24 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) = -231.619322278 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 -0.000036972 -0.000040669 0.000018732 2 1 0.000012085 -0.000017768 0.000009894 3 6 0.000015477 -0.000015292 -0.000083726 4 1 0.000022903 -0.000026500 -0.000019364 5 1 -0.000054118 0.000088878 0.000002806 6 6 0.000084615 0.000037041 0.000115119 7 1 -0.000003684 -0.000012314 -0.000053040 8 1 -0.000006856 -0.000005993 0.000008830 9 6 -0.000047319 -0.000050688 0.000034913 10 1 0.000020223 -0.000013993 0.000006682 11 6 -0.000054706 0.000005818 -0.000082973 12 1 0.000004945 0.000004369 -0.000016508 13 1 -0.000011774 0.000025386 0.000006621 14 6 0.000148015 0.000037191 0.000115821 15 1 -0.000072327 0.000006276 -0.000057259 16 1 -0.000020506 -0.000021743 -0.000006548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148015 RMS 0.000048455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065299 RMS 0.000020590 Search for a saddle point. Step number 11 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06231 0.00553 0.01071 0.01263 0.01507 Eigenvalues --- 0.01662 0.01705 0.01817 0.01909 0.02281 Eigenvalues --- 0.02563 0.02663 0.03024 0.03199 0.03513 Eigenvalues --- 0.04619 0.05532 0.05747 0.06215 0.06682 Eigenvalues --- 0.07921 0.08056 0.08834 0.09786 0.14045 Eigenvalues --- 0.14283 0.14632 0.16751 0.29014 0.30691 Eigenvalues --- 0.31743 0.34904 0.37114 0.38545 0.39061 Eigenvalues --- 0.40254 0.40313 0.40359 0.41094 0.43260 Eigenvalues --- 0.48383 0.54586 Eigenvectors required to have negative eigenvalues: R11 R12 R8 A14 A16 1 0.23009 0.22082 -0.22078 -0.19562 0.18981 A22 A26 R6 D43 D21 1 -0.18564 0.18539 -0.17963 0.16802 0.16453 RFO step: Lambda0=2.182643438D-07 Lambda=-6.61155036D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049534 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00002 0.00002 2.03307 R2 2.62551 0.00007 0.00000 -0.00011 -0.00011 2.62540 R3 2.62520 -0.00004 0.00000 0.00015 0.00015 2.62535 R4 2.03339 -0.00003 0.00000 -0.00019 -0.00019 2.03320 R5 2.03010 -0.00002 0.00000 -0.00015 -0.00015 2.02995 R6 4.51843 0.00001 0.00000 0.00205 0.00205 4.52047 R7 4.80827 0.00001 0.00000 0.00122 0.00122 4.80949 R8 4.52145 -0.00003 0.00000 -0.00119 -0.00119 4.52026 R9 2.02989 0.00005 0.00000 0.00011 0.00011 2.03000 R10 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R11 4.52049 0.00002 0.00000 0.00029 0.00029 4.52079 R12 4.52148 0.00002 0.00000 -0.00074 -0.00074 4.52074 R13 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62523 -0.00006 0.00000 0.00007 0.00007 2.62530 R15 2.62549 0.00004 0.00000 -0.00014 -0.00014 2.62535 R16 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.02997 0.00002 0.00000 0.00008 0.00008 2.03006 R18 2.03009 -0.00005 0.00000 0.00002 0.00002 2.03010 R19 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03334 A1 2.06286 0.00001 0.00000 -0.00011 -0.00011 2.06275 A2 2.06301 -0.00002 0.00000 -0.00022 -0.00022 2.06280 A3 2.10279 0.00001 0.00000 0.00052 0.00051 2.10330 A4 2.07729 -0.00003 0.00000 -0.00030 -0.00030 2.07698 A5 2.07369 0.00005 0.00000 0.00157 0.00157 2.07526 A6 1.57943 -0.00002 0.00000 -0.00002 -0.00002 1.57941 A7 1.98685 -0.00002 0.00000 -0.00033 -0.00033 1.98652 A8 2.14223 -0.00001 0.00000 -0.00160 -0.00160 2.14063 A9 0.99508 -0.00001 0.00000 0.00106 0.00106 0.99614 A10 2.07467 0.00000 0.00000 -0.00005 -0.00005 2.07462 A11 2.07725 0.00001 0.00000 -0.00012 -0.00012 2.07713 A12 1.57915 0.00001 0.00000 0.00000 0.00000 1.57915 A13 1.98657 0.00001 0.00000 -0.00002 -0.00002 1.98655 A14 2.14115 -0.00003 0.00000 0.00003 0.00003 2.14118 A15 1.49291 0.00001 0.00000 0.00029 0.00029 1.49320 A16 0.99585 0.00003 0.00000 -0.00017 -0.00017 0.99568 A17 2.06308 -0.00001 0.00000 -0.00020 -0.00020 2.06288 A18 2.06286 0.00001 0.00000 -0.00004 -0.00004 2.06282 A19 2.10302 0.00001 0.00000 0.00010 0.00010 2.10312 A20 1.57927 0.00002 0.00000 0.00020 0.00020 1.57948 A21 1.49329 0.00000 0.00000 -0.00006 -0.00006 1.49322 A22 2.14039 -0.00002 0.00000 0.00079 0.00079 2.14118 A23 2.07721 0.00001 0.00000 -0.00009 -0.00009 2.07713 A24 2.07504 -0.00003 0.00000 -0.00062 -0.00062 2.07442 A25 1.98638 0.00002 0.00000 0.00019 0.00019 1.98657 A26 0.99630 0.00002 0.00000 -0.00063 -0.00063 0.99567 A27 1.57950 0.00001 0.00000 0.00031 0.00031 1.57980 A28 2.14004 0.00004 0.00000 0.00066 0.00066 2.14070 A29 1.49359 -0.00002 0.00000 -0.00068 -0.00068 1.49291 A30 2.07467 -0.00001 0.00000 0.00026 0.00026 2.07492 A31 2.07732 0.00000 0.00000 -0.00037 -0.00037 2.07695 A32 1.98659 0.00000 0.00000 -0.00016 -0.00016 1.98643 A33 0.99642 -0.00003 0.00000 -0.00037 -0.00037 0.99605 A34 1.27499 -0.00003 0.00000 -0.00015 -0.00015 1.27484 D1 0.31627 0.00000 0.00000 -0.00114 -0.00114 0.31513 D2 2.87092 0.00000 0.00000 0.00047 0.00047 2.87140 D3 -1.17013 0.00001 0.00000 -0.00080 -0.00080 -1.17093 D4 3.10300 0.00000 0.00000 -0.00059 -0.00059 3.10241 D5 -0.62554 0.00001 0.00000 0.00103 0.00103 -0.62451 D6 1.61660 0.00001 0.00000 -0.00024 -0.00024 1.61636 D7 -2.87179 -0.00001 0.00000 0.00058 0.00058 -2.87120 D8 -0.31600 0.00001 0.00000 0.00023 0.00023 -0.31577 D9 1.17035 0.00003 0.00000 0.00057 0.00057 1.17092 D10 0.62470 -0.00001 0.00000 0.00000 0.00000 0.62471 D11 -3.10269 0.00001 0.00000 -0.00035 -0.00035 -3.10304 D12 -1.61635 0.00003 0.00000 -0.00001 -0.00001 -1.61636 D13 1.87409 0.00000 0.00000 -0.00079 -0.00080 1.87329 D14 -1.82546 0.00000 0.00000 0.00071 0.00071 -1.82476 D15 -0.07078 -0.00001 0.00000 -0.00084 -0.00084 -0.07162 D16 -2.02974 -0.00002 0.00000 0.00074 0.00074 -2.02900 D17 0.15803 0.00002 0.00000 0.00199 0.00199 0.16001 D18 -2.03021 0.00002 0.00000 0.00131 0.00131 -2.02891 D19 0.15784 0.00002 0.00000 0.00218 0.00218 0.16002 D20 2.17475 0.00002 0.00000 0.00168 0.00168 2.17643 D21 -1.87340 0.00002 0.00000 -0.00006 -0.00006 -1.87346 D22 1.82502 0.00000 0.00000 0.00031 0.00031 1.82532 D23 0.07103 0.00000 0.00000 -0.00007 -0.00007 0.07095 D24 2.02960 -0.00001 0.00000 0.00011 0.00011 2.02971 D25 -0.15869 0.00000 0.00000 0.00015 0.00015 -0.15854 D26 -2.17537 -0.00001 0.00000 -0.00002 -0.00002 -2.17539 D27 2.02988 -0.00003 0.00000 -0.00017 -0.00017 2.02971 D28 -2.17515 -0.00002 0.00000 -0.00027 -0.00027 -2.17543 D29 -0.15862 0.00000 0.00000 0.00009 0.00009 -0.15854 D30 1.17199 0.00001 0.00000 -0.00085 -0.00085 1.17114 D31 -0.31486 0.00000 0.00000 -0.00089 -0.00089 -0.31576 D32 -2.87083 -0.00001 0.00000 -0.00002 -0.00002 -2.87085 D33 -1.61566 0.00001 0.00000 -0.00039 -0.00039 -1.61605 D34 -3.10251 0.00001 0.00000 -0.00044 -0.00044 -3.10294 D35 0.62471 0.00000 0.00000 0.00044 0.00044 0.62515 D36 -1.17212 0.00004 0.00000 0.00100 0.00100 -1.17111 D37 2.87113 -0.00001 0.00000 -0.00014 -0.00014 2.87099 D38 0.31520 0.00002 0.00000 0.00041 0.00041 0.31561 D39 1.61557 0.00003 0.00000 0.00051 0.00051 1.61609 D40 -0.62436 -0.00002 0.00000 -0.00063 -0.00063 -0.62499 D41 3.10289 0.00001 0.00000 -0.00008 -0.00008 3.10281 D42 0.07097 0.00000 0.00000 -0.00002 -0.00002 0.07095 D43 -1.87333 0.00001 0.00000 -0.00042 -0.00042 -1.87375 D44 1.82488 0.00001 0.00000 0.00048 0.00048 1.82536 D45 -0.07062 -0.00001 0.00000 -0.00100 -0.00100 -0.07162 D46 0.30051 -0.00001 0.00000 -0.00140 -0.00140 0.29910 D47 1.87338 0.00002 0.00000 0.00024 0.00024 1.87362 D48 2.24451 0.00002 0.00000 -0.00017 -0.00017 2.24434 D49 -1.82489 -0.00001 0.00000 -0.00036 -0.00036 -1.82525 D50 -1.45376 -0.00001 0.00000 -0.00077 -0.00077 -1.45453 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002772 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-2.214244D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338523 -0.192138 0.524009 2 1 0 0.191803 -0.188236 1.589805 3 6 0 0.145558 0.996217 -0.169337 4 1 0 0.149072 1.924262 0.375029 5 1 0 0.522953 1.079734 -1.171590 6 6 0 0.293659 -1.411535 -0.140178 7 1 0 0.680273 -1.471702 -1.140618 8 1 0 0.410639 -2.318877 0.426222 9 6 0 -1.852152 -0.349671 -1.336966 10 1 0 -1.705808 -0.353720 -2.402805 11 6 0 -1.658820 -1.537764 -0.643371 12 1 0 -1.662949 -2.466144 -1.187291 13 1 0 -2.036671 -1.620387 0.358844 14 6 0 -1.807072 0.869801 -0.672935 15 1 0 -2.193460 0.930441 0.327622 16 1 0 -1.924133 1.776976 -1.239588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389299 2.121238 0.000000 4 H 2.130079 2.437244 1.075925 0.000000 5 H 2.127611 3.056585 1.074204 1.801400 0.000000 6 C 1.389276 2.121244 2.412479 3.378445 2.706069 7 H 2.127218 3.056320 2.705538 3.756585 2.556469 8 H 2.130207 2.437508 3.378581 4.251502 3.757149 9 C 2.878733 3.573486 2.676867 3.479454 2.776990 10 H 3.573743 4.423714 3.199729 4.043037 2.921996 11 C 2.676353 3.198923 3.146673 4.036241 3.448253 12 H 3.479301 4.042429 4.036691 4.999993 4.165533 13 H 2.776458 2.921030 3.447856 4.164405 4.023004 14 C 2.676559 3.199209 2.020484 2.456953 2.392017 15 H 2.776632 2.921305 2.392132 2.545071 3.106256 16 H 3.479554 4.042859 2.457365 2.631893 2.545389 6 7 8 9 10 6 C 0.000000 7 H 1.074229 0.000000 8 H 1.075994 1.801497 0.000000 9 C 2.676633 2.776812 3.479487 0.000000 10 H 3.199425 2.921709 4.042844 1.075847 0.000000 11 C 2.020226 2.392274 2.456996 1.389251 2.121268 12 H 2.457022 2.545934 2.631516 2.130179 2.437550 13 H 2.392296 3.106812 2.545930 2.127096 3.056243 14 C 3.146648 3.447934 4.036589 1.389273 2.121251 15 H 3.448108 4.022979 4.165227 2.127447 3.056486 16 H 4.036572 4.164930 5.000210 2.130092 2.437336 11 12 13 14 15 11 C 0.000000 12 H 1.075991 0.000000 13 H 1.074259 1.801530 0.000000 14 C 2.412306 3.378441 2.705239 0.000000 15 H 2.705680 3.756753 2.555832 1.074285 0.000000 16 H 3.378368 4.251474 3.756292 1.075995 1.801474 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 -1.412246 0.000168 -0.277716 2 1 0 -1.803827 0.000174 -1.279778 3 6 0 -0.976952 1.206409 0.256752 4 1 0 -1.300322 2.125847 -0.198966 5 1 0 -0.822507 1.278747 1.317331 6 6 0 -0.977172 -1.206070 0.256873 7 1 0 -0.823106 -1.277723 1.317579 8 1 0 -1.301112 -2.125655 -0.198308 9 6 0 1.412403 -0.000307 0.277679 10 1 0 1.804341 -0.000435 1.279592 11 6 0 0.976653 -1.206312 -0.256823 12 1 0 1.300360 -2.126052 0.198201 13 1 0 0.822569 -1.277728 -1.317574 14 6 0 0.977212 1.205995 -0.256666 15 1 0 0.822864 1.278104 -1.317357 16 1 0 1.301356 2.125422 0.198692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905242 4.0342559 2.4718383 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 231.7639463703 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:\Comp lab - physical\Part 1\SB_TS_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000025 0.000059 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) = -231.619322388 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 0.000073674 0.000082751 -0.000018245 2 1 0.000005739 0.000004294 -0.000003490 3 6 -0.000045933 -0.000090589 0.000050297 4 1 0.000013512 0.000044706 0.000023018 5 1 0.000044701 -0.000035600 -0.000004656 6 6 -0.000048977 0.000013210 -0.000013889 7 1 0.000003070 -0.000012168 -0.000009602 8 1 -0.000002396 0.000005881 0.000002403 9 6 -0.000014112 0.000071799 -0.000016431 10 1 0.000001792 0.000002056 -0.000001945 11 6 -0.000001363 -0.000028190 0.000038833 12 1 0.000000239 -0.000000651 0.000000101 13 1 0.000020042 -0.000027320 -0.000004529 14 6 -0.000071495 -0.000018028 -0.000011222 15 1 0.000003167 -0.000020238 -0.000036504 16 1 0.000018339 0.000008086 0.000005859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090589 RMS 0.000032736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081799 RMS 0.000015601 Search for a saddle point. Step number 12 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 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06887 0.00478 0.01041 0.01165 0.01511 Eigenvalues --- 0.01662 0.01694 0.01849 0.02153 0.02302 Eigenvalues --- 0.02568 0.02665 0.03074 0.03177 0.03510 Eigenvalues --- 0.04656 0.05716 0.06155 0.06375 0.06748 Eigenvalues --- 0.07927 0.08085 0.08835 0.09817 0.14043 Eigenvalues --- 0.14291 0.14620 0.16764 0.28999 0.30658 Eigenvalues --- 0.31920 0.34903 0.37138 0.38546 0.39060 Eigenvalues --- 0.40254 0.40313 0.40359 0.41094 0.43285 Eigenvalues --- 0.48384 0.54595 Eigenvectors required to have negative eigenvalues: R12 R11 R8 R6 A22 1 0.22273 0.21760 -0.20058 -0.19172 -0.18389 A14 A26 A16 D48 D21 1 -0.18309 0.18122 0.17923 0.16466 0.16112 RFO step: Lambda0=2.962575346D-08 Lambda=-2.42653739D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034250 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62540 -0.00008 0.00000 -0.00011 -0.00011 2.62528 R3 2.62535 0.00002 0.00000 0.00000 0.00000 2.62535 R4 2.03320 0.00004 0.00000 0.00013 0.00013 2.03334 R5 2.02995 0.00002 0.00000 0.00004 0.00004 2.02999 R6 4.52047 0.00000 0.00000 0.00022 0.00022 4.52069 R7 4.80949 0.00002 0.00000 0.00076 0.00076 4.81025 R8 4.52026 0.00002 0.00000 0.00013 0.00013 4.52039 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R10 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R11 4.52079 0.00000 0.00000 -0.00009 -0.00009 4.52070 R12 4.52074 0.00000 0.00000 -0.00006 -0.00006 4.52069 R13 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62530 0.00005 0.00000 0.00007 0.00007 2.62538 R15 2.62535 -0.00004 0.00000 -0.00002 -0.00002 2.62533 R16 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R17 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R18 2.03010 -0.00002 0.00000 -0.00009 -0.00009 2.03001 R19 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 A1 2.06275 0.00001 0.00000 0.00009 0.00009 2.06285 A2 2.06280 0.00001 0.00000 0.00001 0.00001 2.06281 A3 2.10330 -0.00002 0.00000 -0.00017 -0.00017 2.10313 A4 2.07698 0.00000 0.00000 0.00004 0.00004 2.07702 A5 2.07526 -0.00002 0.00000 -0.00054 -0.00054 2.07472 A6 1.57941 0.00004 0.00000 0.00070 0.00070 1.58011 A7 1.98652 0.00001 0.00000 -0.00004 -0.00004 1.98648 A8 2.14063 -0.00002 0.00000 0.00004 0.00004 2.14068 A9 0.99614 0.00001 0.00000 -0.00009 -0.00009 0.99605 A10 2.07462 0.00000 0.00000 0.00012 0.00012 2.07474 A11 2.07713 -0.00001 0.00000 -0.00008 -0.00008 2.07705 A12 1.57915 0.00002 0.00000 0.00020 0.00020 1.57936 A13 1.98655 0.00000 0.00000 0.00000 0.00000 1.98655 A14 2.14118 -0.00001 0.00000 -0.00037 -0.00037 2.14080 A15 1.49320 -0.00001 0.00000 0.00006 0.00006 1.49326 A16 0.99568 0.00000 0.00000 0.00036 0.00036 0.99605 A17 2.06288 0.00000 0.00000 -0.00011 -0.00011 2.06278 A18 2.06282 0.00000 0.00000 -0.00001 -0.00001 2.06282 A19 2.10312 0.00000 0.00000 0.00005 0.00005 2.10316 A20 1.57948 -0.00002 0.00000 -0.00029 -0.00029 1.57919 A21 1.49322 0.00000 0.00000 0.00005 0.00005 1.49328 A22 2.14118 0.00000 0.00000 -0.00037 -0.00037 2.14080 A23 2.07713 -0.00001 0.00000 -0.00007 -0.00007 2.07706 A24 2.07442 0.00002 0.00000 0.00048 0.00048 2.07490 A25 1.98657 -0.00001 0.00000 -0.00009 -0.00009 1.98647 A26 0.99567 0.00000 0.00000 0.00037 0.00037 0.99604 A27 1.57980 -0.00001 0.00000 0.00018 0.00018 1.57999 A28 2.14070 -0.00001 0.00000 0.00018 0.00018 2.14088 A29 1.49291 0.00001 0.00000 -0.00022 -0.00022 1.49270 A30 2.07492 0.00001 0.00000 -0.00015 -0.00015 2.07478 A31 2.07695 0.00000 0.00000 0.00004 0.00004 2.07699 A32 1.98643 0.00000 0.00000 0.00003 0.00003 1.98645 A33 0.99605 0.00002 0.00000 -0.00014 -0.00014 0.99592 A34 1.27484 0.00002 0.00000 -0.00009 -0.00009 1.27474 D1 0.31513 0.00001 0.00000 0.00021 0.00021 0.31534 D2 2.87140 -0.00001 0.00000 -0.00080 -0.00080 2.87060 D3 -1.17093 -0.00002 0.00000 -0.00049 -0.00049 -1.17141 D4 3.10241 0.00000 0.00000 0.00001 0.00001 3.10243 D5 -0.62451 -0.00002 0.00000 -0.00099 -0.00099 -0.62550 D6 1.61636 -0.00003 0.00000 -0.00068 -0.00068 1.61567 D7 -2.87120 0.00000 0.00000 -0.00006 -0.00006 -2.87126 D8 -0.31577 -0.00001 0.00000 0.00002 0.00002 -0.31575 D9 1.17092 -0.00001 0.00000 0.00021 0.00021 1.17112 D10 0.62471 0.00001 0.00000 0.00012 0.00012 0.62483 D11 -3.10304 0.00000 0.00000 0.00020 0.00020 -3.10285 D12 -1.61636 0.00000 0.00000 0.00038 0.00038 -1.61597 D13 1.87329 0.00002 0.00000 0.00056 0.00056 1.87385 D14 -1.82476 0.00001 0.00000 -0.00036 -0.00036 -1.82512 D15 -0.07162 0.00001 0.00000 -0.00001 -0.00001 -0.07162 D16 -2.02900 0.00000 0.00000 0.00015 0.00015 -2.02885 D17 0.16001 -0.00001 0.00000 0.00003 0.00003 0.16005 D18 -2.02891 -0.00001 0.00000 0.00000 0.00000 -2.02891 D19 0.16002 -0.00001 0.00000 0.00004 0.00004 0.16006 D20 2.17643 -0.00001 0.00000 -0.00003 -0.00003 2.17639 D21 -1.87346 -0.00002 0.00000 -0.00006 -0.00006 -1.87352 D22 1.82532 -0.00001 0.00000 -0.00010 -0.00010 1.82522 D23 0.07095 0.00000 0.00000 0.00003 0.00003 0.07098 D24 2.02971 0.00000 0.00000 0.00007 0.00007 2.02978 D25 -0.15854 -0.00001 0.00000 -0.00007 -0.00007 -0.15861 D26 -2.17539 -0.00001 0.00000 -0.00003 -0.00003 -2.17542 D27 2.02971 0.00000 0.00000 0.00014 0.00014 2.02985 D28 -2.17543 0.00000 0.00000 0.00009 0.00009 -2.17533 D29 -0.15854 -0.00001 0.00000 -0.00007 -0.00007 -0.15861 D30 1.17114 -0.00001 0.00000 -0.00021 -0.00021 1.17093 D31 -0.31576 0.00000 0.00000 -0.00011 -0.00011 -0.31586 D32 -2.87085 -0.00001 0.00000 -0.00066 -0.00066 -2.87150 D33 -1.61605 0.00000 0.00000 -0.00001 -0.00001 -1.61606 D34 -3.10294 0.00001 0.00000 0.00009 0.00009 -3.10285 D35 0.62515 -0.00001 0.00000 -0.00046 -0.00046 0.62469 D36 -1.17111 -0.00001 0.00000 -0.00004 -0.00004 -1.17115 D37 2.87099 0.00000 0.00000 -0.00032 -0.00032 2.87067 D38 0.31561 -0.00001 0.00000 -0.00018 -0.00018 0.31543 D39 1.61609 -0.00002 0.00000 -0.00025 -0.00025 1.61583 D40 -0.62499 -0.00001 0.00000 -0.00054 -0.00054 -0.62553 D41 3.10281 -0.00002 0.00000 -0.00040 -0.00040 3.10241 D42 0.07095 0.00000 0.00000 0.00003 0.00003 0.07098 D43 -1.87375 0.00001 0.00000 0.00034 0.00034 -1.87341 D44 1.82536 0.00000 0.00000 -0.00018 -0.00018 1.82518 D45 -0.07162 0.00000 0.00000 -0.00002 -0.00002 -0.07164 D46 0.29910 0.00001 0.00000 -0.00008 -0.00008 0.29902 D47 1.87362 -0.00001 0.00000 0.00027 0.00027 1.87388 D48 2.24434 0.00000 0.00000 0.00020 0.00020 2.24454 D49 -1.82525 0.00000 0.00000 0.00015 0.00015 -1.82510 D50 -1.45453 0.00001 0.00000 0.00008 0.00008 -1.45445 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-1.065145D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0759 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,15) 2.3921 -DE/DX = 0.0 ! ! R7 R(4,15) 2.5451 -DE/DX = 0.0 ! ! R8 R(5,14) 2.392 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,13) 2.3923 -DE/DX = 0.0 ! ! R12 R(7,11) 2.3923 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0001 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1871 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1896 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5103 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0023 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.9037 -DE/DX = 0.0 ! ! A6 A(1,3,15) 90.4934 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8193 -DE/DX = 0.0 ! ! A8 A(5,3,15) 122.6493 -DE/DX = 0.0 ! ! A9 A(3,5,14) 57.0745 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8671 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0108 -DE/DX = 0.0 ! ! A12 A(1,6,13) 90.4788 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.821 -DE/DX = 0.0 ! ! A14 A(7,6,13) 122.6805 -DE/DX = 0.0 ! ! A15 A(8,6,13) 85.554 -DE/DX = 0.0 ! ! A16 A(6,7,11) 57.0485 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1945 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.191 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.4996 -DE/DX = 0.0 ! ! A20 A(7,11,9) 90.4973 -DE/DX = 0.0 ! ! A21 A(7,11,12) 85.5554 -DE/DX = 0.0 ! ! A22 A(7,11,13) 122.6804 -DE/DX = 0.0 ! ! A23 A(9,11,12) 119.0106 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.8555 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.8219 -DE/DX = 0.0 ! ! A26 A(6,13,11) 57.0476 -DE/DX = 0.0 ! ! A27 A(5,14,9) 90.516 -DE/DX = 0.0 ! ! A28 A(5,14,15) 122.6533 -DE/DX = 0.0 ! ! A29 A(5,14,16) 85.5376 -DE/DX = 0.0 ! ! A30 A(9,14,15) 118.8844 -DE/DX = 0.0 ! ! A31 A(9,14,16) 119.0002 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.814 -DE/DX = 0.0 ! ! A33 A(3,15,14) 57.0695 -DE/DX = 0.0 ! ! A34 A(4,15,14) 73.0428 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0556 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5189 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) -67.0891 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7552 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7815 -DE/DX = 0.0 ! ! D6 D(6,1,3,15) 92.6105 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5079 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0923 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 67.0886 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.7931 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7913 -DE/DX = 0.0 ! ! D12 D(3,1,6,13) -92.6105 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) 107.3317 -DE/DX = 0.0 ! ! D14 D(4,3,5,14) -104.5509 -DE/DX = 0.0 ! ! D15 D(15,3,5,14) -4.1033 -DE/DX = 0.0 ! ! D16 D(1,3,15,14) -116.2531 -DE/DX = 0.0 ! ! D17 D(5,3,15,14) 9.1682 -DE/DX = 0.0 ! ! D18 D(3,5,14,9) -116.2479 -DE/DX = 0.0 ! ! D19 D(3,5,14,15) 9.1685 -DE/DX = 0.0 ! ! D20 D(3,5,14,16) 124.7001 -DE/DX = 0.0 ! ! D21 D(1,6,7,11) -107.3416 -DE/DX = 0.0 ! ! D22 D(8,6,7,11) 104.5832 -DE/DX = 0.0 ! ! D23 D(13,6,7,11) 4.0653 -DE/DX = 0.0 ! ! D24 D(1,6,13,11) 116.2941 -DE/DX = 0.0 ! ! D25 D(7,6,13,11) -9.0835 -DE/DX = 0.0 ! ! D26 D(8,6,13,11) -124.6406 -DE/DX = 0.0 ! ! D27 D(6,7,11,9) 116.2939 -DE/DX = 0.0 ! ! D28 D(6,7,11,12) -124.6427 -DE/DX = 0.0 ! ! D29 D(6,7,11,13) -9.0835 -DE/DX = 0.0 ! ! D30 D(10,9,11,7) 67.1014 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -18.0915 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) -164.4873 -DE/DX = 0.0 ! ! D33 D(14,9,11,7) -92.5928 -DE/DX = 0.0 ! ! D34 D(14,9,11,12) -177.7856 -DE/DX = 0.0 ! ! D35 D(14,9,11,13) 35.8185 -DE/DX = 0.0 ! ! D36 D(10,9,14,5) -67.0999 -DE/DX = 0.0 ! ! D37 D(10,9,14,15) 164.4958 -DE/DX = 0.0 ! ! D38 D(10,9,14,16) 18.0833 -DE/DX = 0.0 ! ! D39 D(11,9,14,5) 92.5949 -DE/DX = 0.0 ! ! D40 D(11,9,14,15) -35.8093 -DE/DX = 0.0 ! ! D41 D(11,9,14,16) 177.7781 -DE/DX = 0.0 ! ! D42 D(7,11,13,6) 4.0652 -DE/DX = 0.0 ! ! D43 D(9,11,13,6) -107.358 -DE/DX = 0.0 ! ! D44 D(12,11,13,6) 104.5857 -DE/DX = 0.0 ! ! D45 D(5,14,15,3) -4.1034 -DE/DX = 0.0 ! ! D46 D(5,14,15,4) 17.1374 -DE/DX = 0.0 ! ! D47 D(9,14,15,3) 107.3503 -DE/DX = 0.0 ! ! D48 D(9,14,15,4) 128.5911 -DE/DX = 0.0 ! ! D49 D(16,14,15,3) -104.5791 -DE/DX = 0.0 ! ! D50 D(16,14,15,4) -83.3383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338523 -0.192138 0.524009 2 1 0 0.191803 -0.188236 1.589805 3 6 0 0.145558 0.996217 -0.169337 4 1 0 0.149072 1.924262 0.375029 5 1 0 0.522953 1.079734 -1.171590 6 6 0 0.293659 -1.411535 -0.140178 7 1 0 0.680273 -1.471702 -1.140618 8 1 0 0.410639 -2.318877 0.426222 9 6 0 -1.852152 -0.349671 -1.336966 10 1 0 -1.705808 -0.353720 -2.402805 11 6 0 -1.658820 -1.537764 -0.643371 12 1 0 -1.662949 -2.466144 -1.187291 13 1 0 -2.036671 -1.620387 0.358844 14 6 0 -1.807072 0.869801 -0.672935 15 1 0 -2.193460 0.930441 0.327622 16 1 0 -1.924133 1.776976 -1.239588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389299 2.121238 0.000000 4 H 2.130079 2.437244 1.075925 0.000000 5 H 2.127611 3.056585 1.074204 1.801400 0.000000 6 C 1.389276 2.121244 2.412479 3.378445 2.706069 7 H 2.127218 3.056320 2.705538 3.756585 2.556469 8 H 2.130207 2.437508 3.378581 4.251502 3.757149 9 C 2.878733 3.573486 2.676867 3.479454 2.776990 10 H 3.573743 4.423714 3.199729 4.043037 2.921996 11 C 2.676353 3.198923 3.146673 4.036241 3.448253 12 H 3.479301 4.042429 4.036691 4.999993 4.165533 13 H 2.776458 2.921030 3.447856 4.164405 4.023004 14 C 2.676559 3.199209 2.020484 2.456953 2.392017 15 H 2.776632 2.921305 2.392132 2.545071 3.106256 16 H 3.479554 4.042859 2.457365 2.631893 2.545389 6 7 8 9 10 6 C 0.000000 7 H 1.074229 0.000000 8 H 1.075994 1.801497 0.000000 9 C 2.676633 2.776812 3.479487 0.000000 10 H 3.199425 2.921709 4.042844 1.075847 0.000000 11 C 2.020226 2.392274 2.456996 1.389251 2.121268 12 H 2.457022 2.545934 2.631516 2.130179 2.437550 13 H 2.392296 3.106812 2.545930 2.127096 3.056243 14 C 3.146648 3.447934 4.036589 1.389273 2.121251 15 H 3.448108 4.022979 4.165227 2.127447 3.056486 16 H 4.036572 4.164930 5.000210 2.130092 2.437336 11 12 13 14 15 11 C 0.000000 12 H 1.075991 0.000000 13 H 1.074259 1.801530 0.000000 14 C 2.412306 3.378441 2.705239 0.000000 15 H 2.705680 3.756753 2.555832 1.074285 0.000000 16 H 3.378368 4.251474 3.756292 1.075995 1.801474 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 -1.412246 0.000168 -0.277716 2 1 0 -1.803827 0.000174 -1.279778 3 6 0 -0.976952 1.206409 0.256752 4 1 0 -1.300322 2.125847 -0.198966 5 1 0 -0.822507 1.278747 1.317331 6 6 0 -0.977172 -1.206070 0.256873 7 1 0 -0.823106 -1.277723 1.317579 8 1 0 -1.301112 -2.125655 -0.198308 9 6 0 1.412403 -0.000307 0.277679 10 1 0 1.804341 -0.000435 1.279592 11 6 0 0.976653 -1.206312 -0.256823 12 1 0 1.300360 -2.126052 0.198201 13 1 0 0.822569 -1.277728 -1.317574 14 6 0 0.977212 1.205995 -0.256666 15 1 0 0.822864 1.278104 -1.317357 16 1 0 1.301356 2.125422 0.198692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905242 4.0342559 2.4718383 ********************************************************************** 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 -11.15036 Alpha occ. eigenvalues -- -11.15032 -1.10055 -1.03223 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28103 Alpha virt. eigenvalues -- 0.14414 0.20680 0.28002 0.28800 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88001 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97942 0.98264 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12133 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28951 1.29577 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40632 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45976 1.48854 1.61266 1.62748 1.67685 Alpha virt. eigenvalues -- 1.77721 1.95845 2.00072 2.28238 2.30820 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303793 0.407693 0.438586 -0.044501 -0.049668 0.438350 2 H 0.407693 0.468719 -0.042377 -0.002377 0.002271 -0.042380 3 C 0.438586 -0.042377 5.373106 0.387642 0.397083 -0.112810 4 H -0.044501 -0.002377 0.387642 0.471746 -0.024079 0.003385 5 H -0.049668 0.002271 0.397083 -0.024079 0.474300 0.000557 6 C 0.438350 -0.042380 -0.112810 0.003385 0.000557 5.373197 7 H -0.049740 0.002275 0.000554 -0.000042 0.001852 0.397084 8 H -0.044472 -0.002377 0.003383 -0.000062 -0.000042 0.387644 9 C -0.052710 0.000011 -0.055800 0.001084 -0.006384 -0.055839 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000217 11 C -0.055874 0.000217 -0.018444 0.000187 0.000461 0.093397 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010557 13 H -0.006396 0.000399 0.000460 -0.000011 -0.000005 -0.021013 14 C -0.055836 0.000218 0.093193 -0.010543 -0.021005 -0.018443 15 H -0.006396 0.000398 -0.021017 -0.000564 0.000959 0.000461 16 H 0.001084 -0.000016 -0.010534 -0.000292 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049740 -0.044472 -0.052710 0.000010 -0.055874 0.001084 2 H 0.002275 -0.002377 0.000011 0.000004 0.000217 -0.000016 3 C 0.000554 0.003383 -0.055800 0.000217 -0.018444 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001852 -0.000042 -0.006384 0.000397 0.000461 -0.000011 6 C 0.397084 0.387644 -0.055839 0.000217 0.093397 -0.010557 7 H 0.474384 -0.024069 -0.006383 0.000398 -0.021002 -0.000562 8 H -0.024069 0.471723 0.001084 -0.000016 -0.010558 -0.000293 9 C -0.006383 0.001084 5.303819 0.407694 0.438352 -0.044470 10 H 0.000398 -0.000016 0.407694 0.468734 -0.042376 -0.002378 11 C -0.021002 -0.010558 0.438352 -0.042376 5.373250 0.387647 12 H -0.000562 -0.000293 -0.044470 -0.002378 0.387647 0.471731 13 H 0.000959 -0.000562 -0.049765 0.002276 0.397093 -0.024069 14 C 0.000461 0.000187 0.438552 -0.042376 -0.112867 0.003386 15 H -0.000005 -0.000011 -0.049708 0.002273 0.000555 -0.000042 16 H -0.000011 0.000000 -0.044494 -0.002379 0.003387 -0.000062 13 14 15 16 1 C -0.006396 -0.055836 -0.006396 0.001084 2 H 0.000399 0.000218 0.000398 -0.000016 3 C 0.000460 0.093193 -0.021017 -0.010534 4 H -0.000011 -0.010543 -0.000564 -0.000292 5 H -0.000005 -0.021005 0.000959 -0.000564 6 C -0.021013 -0.018443 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000562 0.000187 -0.000011 0.000000 9 C -0.049765 0.438552 -0.049708 -0.044494 10 H 0.002276 -0.042376 0.002273 -0.002379 11 C 0.397093 -0.112867 0.000555 0.003387 12 H -0.024069 0.003386 -0.000042 -0.000062 13 H 0.474443 0.000553 0.001856 -0.000042 14 C 0.000553 5.373198 0.397086 0.387644 15 H 0.001856 0.397086 0.474410 -0.024084 16 H -0.000042 0.387644 -0.024084 0.471781 Mulliken charges: 1 1 C -0.225007 2 H 0.207339 3 C -0.433430 4 H 0.218444 5 H 0.223875 6 C -0.433436 7 H 0.223847 8 H 0.218441 9 C -0.225041 10 H 0.207322 11 C -0.433424 12 H 0.218426 13 H 0.223824 14 C -0.433406 15 H 0.223829 16 H 0.218396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017667 3 C 0.008889 6 C 0.008852 9 C -0.017718 11 C 0.008827 14 C 0.008818 Electronic spatial extent (au): = 569.8591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6413 ZZ= -36.8762 XY= 0.0020 XZ= 2.0254 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3231 ZZ= 2.0883 XY= 0.0020 XZ= 2.0254 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0031 YYY= -0.0007 ZZZ= 0.0000 XYY= -0.0003 XXY= -0.0031 XXZ= 0.0014 XZZ= -0.0010 YZZ= 0.0028 YYZ= 0.0010 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5935 YYYY= -308.2251 ZZZZ= -86.4998 XXXY= 0.0139 XXXZ= 13.2334 YYYX= 0.0059 YYYZ= -0.0030 ZZZX= 2.6551 ZZZY= -0.0001 XXYY= -111.4721 XXZZ= -73.4566 YYZZ= -68.8259 XXYZ= -0.0010 YYXZ= 4.0255 ZZXY= -0.0001 N-N= 2.317639463703D+02 E-N=-1.001868865654D+03 KE= 2.312268917072D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FTS|RHF|3-21G|C6H10|SB4510|26-Nov-201 3|0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair TS optimization||0,1|C,0.3385228682,-0.1921382717,0.5240087686|H,0.191 8031395,-0.1882364655,1.5898049145|C,0.1455576693,0.9962172695,-0.1693 36872|H,0.1490724893,1.9242622433,0.3750286536|H,0.5229533665,1.079734 054,-1.1715896342|C,0.29365908,-1.4115352333,-0.1401784896|H,0.6802729 036,-1.471702214,-1.1406176295|H,0.4106392896,-2.3188768233,0.42622165 41|C,-1.8521524315,-0.3496708249,-1.336965725|H,-1.7058081986,-0.35371 96502,-2.4028051138|C,-1.658820395,-1.537764297,-0.643370966|H,-1.6629 48589,-2.4661444963,-1.1872907985|H,-2.0366712149,-1.6203865403,0.3588 444087|C,-1.807071669,0.8698007194,-0.6729354477|H,-2.1934595065,0.930 4406837,0.3276223359|H,-1.9241332813,1.7769764363,-1.2395879191||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=1.977e-009|RMSF=3.2 74e-005|Dipole=0.0000552,0.0000446,0.0000556|Quadrupole=-3.9544797,2.4 437718,1.5107079,-0.4150954,-1.5773394,-0.1088998|PG=C01 [X(C6H10)]||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 5 minutes 45.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 15:21:16 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_TS_chair.chk" --------------------- Chair TS optimization --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3385228682,-0.1921382717,0.5240087686 H,0,0.1918031395,-0.1882364655,1.5898049145 C,0,0.1455576693,0.9962172695,-0.169336872 H,0,0.1490724893,1.9242622433,0.3750286536 H,0,0.5229533665,1.079734054,-1.1715896342 C,0,0.29365908,-1.4115352333,-0.1401784896 H,0,0.6802729036,-1.471702214,-1.1406176295 H,0,0.4106392896,-2.3188768233,0.4262216541 C,0,-1.8521524315,-0.3496708249,-1.336965725 H,0,-1.7058081986,-0.3537196502,-2.4028051138 C,0,-1.658820395,-1.537764297,-0.643370966 H,0,-1.662948589,-2.4661444963,-1.1872907985 H,0,-2.0366712149,-1.6203865403,0.3588444087 C,0,-1.807071669,0.8698007194,-0.6729354477 H,0,-2.1934595065,0.9304406837,0.3276223359 H,0,-1.9241332813,1.7769764363,-1.2395879191 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0759 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,15) 2.3921 calculate D2E/DX2 analytically ! ! R7 R(4,15) 2.5451 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.392 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,13) 2.3923 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.3923 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1871 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1896 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5103 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0023 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.9037 calculate D2E/DX2 analytically ! ! A6 A(1,3,15) 90.4934 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8193 calculate D2E/DX2 analytically ! ! A8 A(5,3,15) 122.6493 calculate D2E/DX2 analytically ! ! A9 A(3,5,14) 57.0745 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8671 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0108 calculate D2E/DX2 analytically ! ! A12 A(1,6,13) 90.4788 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.821 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 122.6805 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 85.554 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 57.0485 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.1945 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.191 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 120.4996 calculate D2E/DX2 analytically ! ! A20 A(7,11,9) 90.4973 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 85.5554 calculate D2E/DX2 analytically ! ! A22 A(7,11,13) 122.6804 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 119.0106 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 118.8555 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 113.8219 calculate D2E/DX2 analytically ! ! A26 A(6,13,11) 57.0476 calculate D2E/DX2 analytically ! ! A27 A(5,14,9) 90.516 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 122.6533 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 85.5376 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 118.8844 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 119.0002 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 113.814 calculate D2E/DX2 analytically ! ! A33 A(3,15,14) 57.0695 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 73.0428 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0556 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5189 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) -67.0891 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7552 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.7815 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,15) 92.6105 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5079 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0923 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 67.0886 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.7931 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7913 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) -92.6105 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) 107.3317 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,14) -104.5509 calculate D2E/DX2 analytically ! ! D15 D(15,3,5,14) -4.1033 calculate D2E/DX2 analytically ! ! D16 D(1,3,15,14) -116.2531 calculate D2E/DX2 analytically ! ! D17 D(5,3,15,14) 9.1682 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,9) -116.2479 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,15) 9.1685 calculate D2E/DX2 analytically ! ! D20 D(3,5,14,16) 124.7001 calculate D2E/DX2 analytically ! ! D21 D(1,6,7,11) -107.3416 calculate D2E/DX2 analytically ! ! D22 D(8,6,7,11) 104.5832 calculate D2E/DX2 analytically ! ! D23 D(13,6,7,11) 4.0653 calculate D2E/DX2 analytically ! ! D24 D(1,6,13,11) 116.2941 calculate D2E/DX2 analytically ! ! D25 D(7,6,13,11) -9.0835 calculate D2E/DX2 analytically ! ! D26 D(8,6,13,11) -124.6406 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,9) 116.2939 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,12) -124.6427 calculate D2E/DX2 analytically ! ! D29 D(6,7,11,13) -9.0835 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,7) 67.1014 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) -18.0915 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,13) -164.4873 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,7) -92.5928 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,12) -177.7856 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,13) 35.8185 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,5) -67.0999 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,15) 164.4958 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,16) 18.0833 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,5) 92.5949 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,15) -35.8093 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,16) 177.7781 calculate D2E/DX2 analytically ! ! D42 D(7,11,13,6) 4.0652 calculate D2E/DX2 analytically ! ! D43 D(9,11,13,6) -107.358 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,6) 104.5857 calculate D2E/DX2 analytically ! ! D45 D(5,14,15,3) -4.1034 calculate D2E/DX2 analytically ! ! D46 D(5,14,15,4) 17.1374 calculate D2E/DX2 analytically ! ! D47 D(9,14,15,3) 107.3503 calculate D2E/DX2 analytically ! ! D48 D(9,14,15,4) 128.5911 calculate D2E/DX2 analytically ! ! D49 D(16,14,15,3) -104.5791 calculate D2E/DX2 analytically ! ! D50 D(16,14,15,4) -83.3383 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 0.338523 -0.192138 0.524009 2 1 0 0.191803 -0.188236 1.589805 3 6 0 0.145558 0.996217 -0.169337 4 1 0 0.149072 1.924262 0.375029 5 1 0 0.522953 1.079734 -1.171590 6 6 0 0.293659 -1.411535 -0.140178 7 1 0 0.680273 -1.471702 -1.140618 8 1 0 0.410639 -2.318877 0.426222 9 6 0 -1.852152 -0.349671 -1.336966 10 1 0 -1.705808 -0.353720 -2.402805 11 6 0 -1.658820 -1.537764 -0.643371 12 1 0 -1.662949 -2.466144 -1.187291 13 1 0 -2.036671 -1.620387 0.358844 14 6 0 -1.807072 0.869801 -0.672935 15 1 0 -2.193460 0.930441 0.327622 16 1 0 -1.924133 1.776976 -1.239588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389299 2.121238 0.000000 4 H 2.130079 2.437244 1.075925 0.000000 5 H 2.127611 3.056585 1.074204 1.801400 0.000000 6 C 1.389276 2.121244 2.412479 3.378445 2.706069 7 H 2.127218 3.056320 2.705538 3.756585 2.556469 8 H 2.130207 2.437508 3.378581 4.251502 3.757149 9 C 2.878733 3.573486 2.676867 3.479454 2.776990 10 H 3.573743 4.423714 3.199729 4.043037 2.921996 11 C 2.676353 3.198923 3.146673 4.036241 3.448253 12 H 3.479301 4.042429 4.036691 4.999993 4.165533 13 H 2.776458 2.921030 3.447856 4.164405 4.023004 14 C 2.676559 3.199209 2.020484 2.456953 2.392017 15 H 2.776632 2.921305 2.392132 2.545071 3.106256 16 H 3.479554 4.042859 2.457365 2.631893 2.545389 6 7 8 9 10 6 C 0.000000 7 H 1.074229 0.000000 8 H 1.075994 1.801497 0.000000 9 C 2.676633 2.776812 3.479487 0.000000 10 H 3.199425 2.921709 4.042844 1.075847 0.000000 11 C 2.020226 2.392274 2.456996 1.389251 2.121268 12 H 2.457022 2.545934 2.631516 2.130179 2.437550 13 H 2.392296 3.106812 2.545930 2.127096 3.056243 14 C 3.146648 3.447934 4.036589 1.389273 2.121251 15 H 3.448108 4.022979 4.165227 2.127447 3.056486 16 H 4.036572 4.164930 5.000210 2.130092 2.437336 11 12 13 14 15 11 C 0.000000 12 H 1.075991 0.000000 13 H 1.074259 1.801530 0.000000 14 C 2.412306 3.378441 2.705239 0.000000 15 H 2.705680 3.756753 2.555832 1.074285 0.000000 16 H 3.378368 4.251474 3.756292 1.075995 1.801474 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 -1.412246 0.000168 -0.277716 2 1 0 -1.803827 0.000174 -1.279778 3 6 0 -0.976952 1.206409 0.256752 4 1 0 -1.300322 2.125847 -0.198966 5 1 0 -0.822507 1.278747 1.317331 6 6 0 -0.977172 -1.206070 0.256873 7 1 0 -0.823106 -1.277723 1.317579 8 1 0 -1.301112 -2.125655 -0.198308 9 6 0 1.412403 -0.000307 0.277679 10 1 0 1.804341 -0.000435 1.279592 11 6 0 0.976653 -1.206312 -0.256823 12 1 0 1.300360 -2.126052 0.198201 13 1 0 0.822569 -1.277728 -1.317574 14 6 0 0.977212 1.205995 -0.256666 15 1 0 0.822864 1.278104 -1.317357 16 1 0 1.301356 2.125422 0.198692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905242 4.0342559 2.4718383 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 231.7639463703 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:\Comp lab - physical\Part 1\SB_TS_chair.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) = -231.619322388 A.U. after 1 cycles NFock= 1 Conv=0.56D-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= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-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= 4.72D-08 6.69D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.42D-10 7.27D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-10 2.95D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.55D-12 5.34D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.97D-14 8.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 31 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. 30 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= 3.61D-16 Solved reduced A of dimension 300 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 -11.16991 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15032 -1.10055 -1.03223 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28103 Alpha virt. eigenvalues -- 0.14414 0.20680 0.28002 0.28800 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88001 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97942 0.98264 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12133 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28951 1.29577 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40632 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45976 1.48854 1.61266 1.62748 1.67685 Alpha virt. eigenvalues -- 1.77721 1.95845 2.00072 2.28238 2.30820 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303793 0.407693 0.438586 -0.044501 -0.049668 0.438350 2 H 0.407693 0.468719 -0.042377 -0.002377 0.002271 -0.042380 3 C 0.438586 -0.042377 5.373106 0.387642 0.397083 -0.112810 4 H -0.044501 -0.002377 0.387642 0.471746 -0.024079 0.003385 5 H -0.049668 0.002271 0.397083 -0.024079 0.474300 0.000557 6 C 0.438350 -0.042380 -0.112810 0.003385 0.000557 5.373197 7 H -0.049740 0.002275 0.000554 -0.000042 0.001852 0.397084 8 H -0.044472 -0.002377 0.003383 -0.000062 -0.000042 0.387644 9 C -0.052710 0.000011 -0.055800 0.001084 -0.006384 -0.055839 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000217 11 C -0.055874 0.000217 -0.018444 0.000187 0.000461 0.093397 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010557 13 H -0.006396 0.000399 0.000460 -0.000011 -0.000005 -0.021013 14 C -0.055836 0.000218 0.093193 -0.010543 -0.021005 -0.018443 15 H -0.006396 0.000398 -0.021017 -0.000564 0.000959 0.000461 16 H 0.001084 -0.000016 -0.010534 -0.000292 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049740 -0.044472 -0.052710 0.000010 -0.055874 0.001084 2 H 0.002275 -0.002377 0.000011 0.000004 0.000217 -0.000016 3 C 0.000554 0.003383 -0.055800 0.000217 -0.018444 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001852 -0.000042 -0.006384 0.000397 0.000461 -0.000011 6 C 0.397084 0.387644 -0.055839 0.000217 0.093397 -0.010557 7 H 0.474384 -0.024069 -0.006383 0.000398 -0.021002 -0.000562 8 H -0.024069 0.471723 0.001084 -0.000016 -0.010558 -0.000293 9 C -0.006383 0.001084 5.303819 0.407694 0.438352 -0.044470 10 H 0.000398 -0.000016 0.407694 0.468734 -0.042376 -0.002378 11 C -0.021002 -0.010558 0.438352 -0.042376 5.373250 0.387647 12 H -0.000562 -0.000293 -0.044470 -0.002378 0.387647 0.471731 13 H 0.000959 -0.000562 -0.049765 0.002276 0.397093 -0.024069 14 C 0.000461 0.000187 0.438552 -0.042376 -0.112867 0.003386 15 H -0.000005 -0.000011 -0.049708 0.002273 0.000555 -0.000042 16 H -0.000011 0.000000 -0.044494 -0.002379 0.003387 -0.000062 13 14 15 16 1 C -0.006396 -0.055836 -0.006396 0.001084 2 H 0.000399 0.000218 0.000398 -0.000016 3 C 0.000460 0.093193 -0.021017 -0.010534 4 H -0.000011 -0.010543 -0.000564 -0.000292 5 H -0.000005 -0.021005 0.000959 -0.000564 6 C -0.021013 -0.018443 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000562 0.000187 -0.000011 0.000000 9 C -0.049765 0.438552 -0.049708 -0.044494 10 H 0.002276 -0.042376 0.002273 -0.002379 11 C 0.397093 -0.112867 0.000555 0.003387 12 H -0.024069 0.003386 -0.000042 -0.000062 13 H 0.474443 0.000553 0.001856 -0.000042 14 C 0.000553 5.373198 0.397086 0.387644 15 H 0.001856 0.397086 0.474410 -0.024084 16 H -0.000042 0.387644 -0.024084 0.471781 Mulliken charges: 1 1 C -0.225007 2 H 0.207339 3 C -0.433430 4 H 0.218444 5 H 0.223875 6 C -0.433436 7 H 0.223847 8 H 0.218441 9 C -0.225041 10 H 0.207322 11 C -0.433424 12 H 0.218426 13 H 0.223824 14 C -0.433406 15 H 0.223829 16 H 0.218396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017667 3 C 0.008889 6 C 0.008852 9 C -0.017718 11 C 0.008827 14 C 0.008818 APT charges: 1 1 C -0.212452 2 H 0.027446 3 C 0.084056 4 H 0.018079 5 H -0.009647 6 C 0.084197 7 H -0.009723 8 H 0.018054 9 C -0.212572 10 H 0.027441 11 C 0.084280 12 H 0.018036 13 H -0.009771 14 C 0.084304 15 H -0.009745 16 H 0.018015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185005 3 C 0.092488 6 C 0.092528 9 C -0.185131 11 C 0.092546 14 C 0.092574 Electronic spatial extent (au): = 569.8591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6413 ZZ= -36.8762 XY= 0.0020 XZ= 2.0254 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3231 ZZ= 2.0883 XY= 0.0020 XZ= 2.0254 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0031 YYY= -0.0007 ZZZ= 0.0000 XYY= -0.0003 XXY= -0.0031 XXZ= 0.0014 XZZ= -0.0010 YZZ= 0.0028 YYZ= 0.0010 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5935 YYYY= -308.2251 ZZZZ= -86.4998 XXXY= 0.0139 XXXZ= 13.2334 YYYX= 0.0059 YYYZ= -0.0030 ZZZX= 2.6551 ZZZY= -0.0001 XXYY= -111.4721 XXZZ= -73.4566 YYZZ= -68.8259 XXYZ= -0.0010 YYXZ= 4.0255 ZZXY= -0.0001 N-N= 2.317639463703D+02 E-N=-1.001868865771D+03 KE= 2.312268917450D+02 Exact polarizability: 64.155 0.002 70.939 5.803 -0.001 49.765 Approx polarizability: 63.861 0.001 69.190 7.399 -0.001 45.878 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 --- -817.9740 -3.5864 -2.4266 0.0004 0.0004 0.0006 Low frequencies --- 3.0869 209.5776 396.0971 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0483514 2.5579964 0.4529376 Diagonal vibrational hyperpolarizability: -0.0291719 -0.0264191 0.0081949 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 -- -817.9740 209.5776 396.0971 Red. masses -- 9.8867 2.2189 6.7664 Frc consts -- 3.8975 0.0574 0.6255 IR Inten -- 5.8599 1.5767 0.0000 Raman Activ -- 0.0001 0.0000 16.9217 Depolar (P) -- 0.3334 0.6025 0.3842 Depolar (U) -- 0.5001 0.7520 0.5551 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 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 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 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2227 422.0252 497.0712 Red. masses -- 4.3761 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0007 6.3547 0.0000 Raman Activ -- 17.2151 0.0021 3.8792 Depolar (P) -- 0.7500 0.7492 0.5424 Depolar (U) -- 0.8571 0.8566 0.7033 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 -0.01 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 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 6 0.20 0.17 -0.04 0.04 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.26 0.22 -0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 -0.01 -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 -0.22 -0.05 0.18 0.24 -0.09 0.02 -0.35 0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.35 0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0978 574.8784 876.1713 Red. masses -- 1.5774 2.6368 1.6029 Frc consts -- 0.2592 0.5134 0.7250 IR Inten -- 1.2932 0.0000 171.7427 Raman Activ -- 0.0001 36.2094 0.0074 Depolar (P) -- 0.6475 0.7495 0.7180 Depolar (U) -- 0.7860 0.8568 0.8358 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 -0.01 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.32 0.00 0.17 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 -0.35 -0.03 0.11 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 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.34 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 -0.37 -0.03 0.12 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 0.19 0.27 -0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 10 11 12 A A A Frequencies -- 876.6237 905.2222 909.6729 Red. masses -- 1.3914 1.1815 1.1447 Frc consts -- 0.6300 0.5704 0.5581 IR Inten -- 0.1313 30.2263 0.0013 Raman Activ -- 9.7408 0.0000 0.7407 Depolar (P) -- 0.7223 0.2997 0.7500 Depolar (U) -- 0.8388 0.4612 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 0.42 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 0.32 -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 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 0.32 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 9 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.30 0.02 0.15 -0.42 -0.02 0.17 0.21 -0.11 -0.26 13 1 0.13 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 14 6 -0.01 -0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 0.13 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 16 1 -0.30 -0.02 0.15 0.42 -0.02 -0.17 -0.21 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.1941 1087.1229 1097.1106 Red. masses -- 1.2973 1.9468 1.2733 Frc consts -- 0.7940 1.3556 0.9030 IR Inten -- 3.4699 0.0000 38.3646 Raman Activ -- 0.0000 36.4210 0.0000 Depolar (P) -- 0.1774 0.1282 0.5154 Depolar (U) -- 0.3014 0.2273 0.6802 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 -0.22 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 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 8 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 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 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -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 0.24 0.29 -0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 16 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4030 1135.3129 1137.3277 Red. masses -- 1.0524 1.7027 1.0262 Frc consts -- 0.7604 1.2931 0.7821 IR Inten -- 0.0000 4.2974 2.7774 Raman Activ -- 3.5603 0.0001 0.0001 Depolar (P) -- 0.7500 0.7274 0.7363 Depolar (U) -- 0.8571 0.8422 0.8482 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 0.32 0.27 0.10 0.23 0.12 0.05 5 1 -0.23 -0.25 0.02 -0.05 -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 0.23 -0.25 -0.02 -0.03 0.02 0.04 0.35 -0.18 -0.08 8 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 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 0.32 0.27 0.10 0.23 0.12 0.05 13 1 0.22 0.25 -0.02 -0.05 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.02 0.01 -0.01 15 1 -0.22 0.25 0.02 -0.04 0.02 0.04 0.36 -0.18 -0.08 16 1 0.25 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8907 1222.0271 1247.3608 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1303 IR Inten -- 0.0001 0.0001 0.0002 Raman Activ -- 20.9900 12.6079 7.7071 Depolar (P) -- 0.6644 0.0864 0.7500 Depolar (U) -- 0.7984 0.1591 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 0.03 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 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 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 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1705 1367.8342 1391.5072 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6089 2.1356 IR Inten -- 6.2108 2.9396 0.0000 Raman Activ -- 0.0003 0.0003 23.8847 Depolar (P) -- 0.3066 0.2174 0.2107 Depolar (U) -- 0.4693 0.3571 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 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.03 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 -0.07 -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 0.40 -0.08 -0.07 0.20 -0.19 0.02 0.19 -0.38 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8698 1414.3764 1575.2119 Red. masses -- 1.3659 1.9611 1.4006 Frc consts -- 1.6043 2.3115 2.0476 IR Inten -- 0.0012 1.1704 4.9064 Raman Activ -- 26.0872 0.0291 0.0000 Depolar (P) -- 0.7500 0.7416 0.6280 Depolar (U) -- 0.8571 0.8516 0.7715 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 -0.07 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 0.21 0.04 -0.11 -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 -0.07 0.19 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 8 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 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 -0.39 -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 0.08 -0.21 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 16 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9502 1677.7035 1679.4324 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8904 2.3750 2.0326 IR Inten -- 0.0000 0.2009 11.5110 Raman Activ -- 18.3132 0.0001 0.0185 Depolar (P) -- 0.7500 0.6597 0.7467 Depolar (U) -- 0.8571 0.7950 0.8550 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 0.33 5 1 -0.08 0.26 -0.02 -0.11 0.35 -0.03 -0.07 0.33 -0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.02 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 0.11 0.33 0.03 -0.08 -0.34 -0.05 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.28 0.07 -0.16 0.33 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 -0.05 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.14 0.31 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.31 -0.04 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 16 1 0.07 -0.19 0.29 0.01 0.08 -0.28 0.07 -0.15 0.31 31 32 33 A A A Frequencies -- 1680.6854 1731.9756 3299.2549 Red. masses -- 1.2185 2.5166 1.0604 Frc consts -- 2.0279 4.4479 6.8005 IR Inten -- 0.0116 0.0000 18.4800 Raman Activ -- 18.7338 3.3258 1.6035 Depolar (P) -- 0.7470 0.7500 0.6807 Depolar (U) -- 0.8552 0.8571 0.8101 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 0.00 0.02 0.01 4 1 -0.05 -0.15 -0.32 -0.03 -0.02 -0.22 0.08 -0.25 0.13 5 1 0.07 -0.31 0.04 0.04 -0.32 0.06 -0.03 -0.01 -0.18 6 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 7 1 0.07 0.31 0.04 -0.04 -0.32 -0.06 -0.05 0.01 -0.30 8 1 -0.05 0.15 -0.32 0.03 -0.02 0.22 0.12 0.37 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 -0.11 0.00 -0.26 11 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 -0.01 0.03 0.01 12 1 0.06 0.15 0.34 0.03 0.02 0.22 0.13 -0.37 0.19 13 1 -0.08 0.33 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.31 14 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 -0.02 0.01 15 1 -0.08 -0.33 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.21 16 1 0.06 -0.16 0.34 -0.03 0.02 -0.22 0.09 0.27 0.14 34 35 36 A A A Frequencies -- 3299.7633 3304.0659 3306.1311 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7931 6.8399 6.8078 IR Inten -- 0.6217 0.1115 41.9379 Raman Activ -- 47.2183 147.9269 0.3339 Depolar (P) -- 0.7460 0.2701 0.3959 Depolar (U) -- 0.8546 0.4253 0.5672 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 0.01 0.00 0.04 0.15 0.00 0.37 -0.01 0.00 -0.03 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 -0.12 0.35 -0.18 -0.10 0.30 -0.15 0.12 -0.34 0.18 5 1 0.06 0.01 0.34 0.04 0.01 0.23 -0.06 -0.02 -0.36 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 -0.04 0.01 -0.27 0.04 -0.01 0.24 0.05 -0.01 0.33 8 1 0.09 0.26 0.14 -0.11 -0.31 -0.16 -0.11 -0.30 -0.16 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 0.06 -0.14 0.00 -0.35 0.00 0.00 0.01 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.01 12 1 0.09 -0.26 0.14 0.11 -0.31 0.16 0.10 -0.29 0.15 13 1 -0.05 -0.01 -0.28 -0.04 -0.01 -0.25 -0.05 -0.01 -0.32 14 6 0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.02 15 1 0.06 -0.02 0.38 -0.04 0.01 -0.20 0.05 -0.01 0.33 16 1 -0.13 -0.39 -0.21 0.09 0.26 0.13 -0.11 -0.30 -0.16 37 38 39 A A A Frequencies -- 3316.8784 3319.4671 3372.5388 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0347 7.4695 IR Inten -- 26.5400 0.0124 6.2812 Raman Activ -- 0.1020 320.2632 0.1691 Depolar (P) -- 0.2704 0.1412 0.7481 Depolar (U) -- 0.4257 0.2474 0.8559 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 0.56 0.21 0.00 0.53 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 -0.08 0.04 0.04 -0.13 0.07 0.09 -0.27 0.13 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.05 0.02 0.34 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.35 8 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.24 0.00 0.59 -0.20 0.00 -0.51 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 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 13 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.37 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.38 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.30 -0.15 40 41 42 A A A Frequencies -- 3378.1119 3378.5998 3383.0627 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4931 7.4902 7.4999 IR Inten -- 0.0675 0.0568 43.1252 Raman Activ -- 121.1705 96.7115 0.3037 Depolar (P) -- 0.6513 0.7333 0.6772 Depolar (U) -- 0.7888 0.8461 0.8075 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 0.14 0.02 0.00 0.05 -0.07 0.00 -0.17 3 6 -0.01 0.01 -0.02 -0.02 0.03 -0.05 0.01 -0.02 0.04 4 1 0.05 -0.16 0.08 0.12 -0.36 0.17 -0.10 0.29 -0.14 5 1 0.03 0.02 0.18 0.07 0.03 0.47 -0.06 -0.03 -0.39 6 6 -0.02 -0.03 -0.05 0.01 0.01 0.03 0.01 0.02 0.04 7 1 0.07 -0.03 0.44 -0.04 0.02 -0.26 -0.06 0.03 -0.37 8 1 0.12 0.35 0.17 -0.06 -0.19 -0.09 -0.09 -0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 -0.02 0.00 -0.06 -0.06 0.00 -0.15 11 6 0.01 -0.01 0.03 0.02 -0.03 0.05 0.01 -0.02 0.04 12 1 -0.06 0.18 -0.09 -0.12 0.35 -0.17 -0.09 0.26 -0.12 13 1 -0.04 -0.02 -0.22 -0.07 -0.03 -0.46 -0.05 -0.03 -0.34 14 6 0.02 0.03 0.05 -0.01 -0.01 -0.02 0.01 0.02 0.04 15 1 -0.08 0.04 -0.46 0.03 -0.01 0.21 -0.05 0.03 -0.35 16 1 -0.12 -0.37 -0.18 0.05 0.15 0.07 -0.09 -0.26 -0.12 ------------------- - 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 -- 393.14490 447.35417 730.12106 X 0.99990 0.00015 0.01382 Y -0.00015 1.00000 -0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19361 0.11863 Rotational constants (GHZ): 4.59052 4.03426 2.47184 1 imaginary frequencies ignored. Zero-point vibrational energy 400713.1 (Joules/Mol) 95.77273 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 569.89 603.17 607.20 715.17 (Kelvin) 759.81 827.12 1260.61 1261.26 1302.41 1308.81 1466.39 1564.13 1578.50 1593.30 1633.46 1636.36 1676.02 1758.22 1794.67 1823.17 1968.01 2002.07 2031.36 2034.97 2266.38 2310.60 2413.84 2416.33 2418.13 2491.92 4746.89 4747.62 4753.81 4756.78 4772.24 4775.97 4852.32 4860.34 4861.05 4867.47 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 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 97.358 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 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 0.812509D-57 -57.090172 -131.454979 Total V=0 0.129314D+14 13.111645 30.190677 Vib (Bot) 0.216713D-69 -69.664115 -160.407553 Vib (Bot) 1 0.947858D+00 -0.023257 -0.053550 Vib (Bot) 2 0.451263D+00 -0.345570 -0.795704 Vib (Bot) 3 0.419094D+00 -0.377689 -0.869660 Vib (Bot) 4 0.415419D+00 -0.381514 -0.878468 Vib (Bot) 5 0.331502D+00 -0.479514 -1.104123 Vib (Bot) 6 0.303376D+00 -0.518019 -1.192783 Vib (Bot) 7 0.266427D+00 -0.574422 -1.322656 Vib (V=0) 0.344906D+01 0.537701 1.238103 Vib (V=0) 1 0.157165D+01 0.196356 0.452127 Vib (V=0) 2 0.117353D+01 0.069493 0.160014 Vib (V=0) 3 0.115241D+01 0.061607 0.141856 Vib (V=0) 4 0.115006D+01 0.060719 0.139811 Vib (V=0) 5 0.109991D+01 0.041358 0.095229 Vib (V=0) 6 0.108484D+01 0.035365 0.081432 Vib (V=0) 7 0.106655D+01 0.027983 0.064433 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128276D+06 5.108146 11.761941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073672 0.000082754 -0.000018246 2 1 0.000005739 0.000004294 -0.000003490 3 6 -0.000045931 -0.000090589 0.000050295 4 1 0.000013512 0.000044705 0.000023019 5 1 0.000044700 -0.000035600 -0.000004655 6 6 -0.000048978 0.000013210 -0.000013889 7 1 0.000003070 -0.000012168 -0.000009602 8 1 -0.000002396 0.000005879 0.000002404 9 6 -0.000014113 0.000071802 -0.000016432 10 1 0.000001791 0.000002055 -0.000001944 11 6 -0.000001359 -0.000028188 0.000038832 12 1 0.000000239 -0.000000653 0.000000100 13 1 0.000020041 -0.000027320 -0.000004526 14 6 -0.000071496 -0.000018029 -0.000011222 15 1 0.000003168 -0.000020238 -0.000036504 16 1 0.000018339 0.000008085 0.000005859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090589 RMS 0.000032736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081800 RMS 0.000015601 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 --- -0.07311 0.00561 0.00930 0.01208 0.01459 Eigenvalues --- 0.01603 0.01960 0.02016 0.02334 0.02778 Eigenvalues --- 0.02891 0.03071 0.03470 0.03660 0.04090 Eigenvalues --- 0.05607 0.06832 0.07313 0.08112 0.08970 Eigenvalues --- 0.09751 0.09972 0.10110 0.11151 0.13926 Eigenvalues --- 0.14308 0.14849 0.20826 0.29464 0.29937 Eigenvalues --- 0.32092 0.35781 0.38560 0.38994 0.39047 Eigenvalues --- 0.39285 0.39409 0.39638 0.41903 0.44086 Eigenvalues --- 0.51358 0.54437 Eigenvectors required to have negative eigenvalues: R11 R12 R8 R6 A14 1 0.23343 0.22592 -0.20171 -0.18520 -0.17562 A16 D48 A22 A26 D43 1 0.17358 0.17100 -0.17039 0.17026 0.16526 Angle between quadratic step and forces= 67.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023226 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62540 -0.00008 0.00000 -0.00006 -0.00006 2.62534 R3 2.62535 0.00002 0.00000 -0.00001 -0.00001 2.62534 R4 2.03320 0.00004 0.00000 0.00013 0.00013 2.03333 R5 2.02995 0.00002 0.00000 0.00007 0.00007 2.03002 R6 4.52047 0.00000 0.00000 0.00023 0.00023 4.52070 R7 4.80949 0.00002 0.00000 0.00112 0.00112 4.81060 R8 4.52026 0.00002 0.00000 0.00044 0.00044 4.52070 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 4.52079 0.00000 0.00000 -0.00008 -0.00008 4.52070 R12 4.52074 0.00000 0.00000 -0.00004 -0.00004 4.52070 R13 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62530 0.00005 0.00000 0.00003 0.00003 2.62534 R15 2.62535 -0.00004 0.00000 -0.00001 -0.00001 2.62534 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R18 2.03010 -0.00002 0.00000 -0.00008 -0.00008 2.03002 R19 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.06275 0.00001 0.00000 0.00007 0.00007 2.06283 A2 2.06280 0.00001 0.00000 0.00003 0.00003 2.06283 A3 2.10330 -0.00002 0.00000 -0.00016 -0.00016 2.10314 A4 2.07698 0.00000 0.00000 0.00009 0.00009 2.07707 A5 2.07526 -0.00002 0.00000 -0.00052 -0.00052 2.07474 A6 1.57941 0.00004 0.00000 0.00013 0.00013 1.57954 A7 1.98652 0.00001 0.00000 -0.00001 -0.00001 1.98651 A8 2.14063 -0.00002 0.00000 0.00028 0.00028 2.14092 A9 0.99614 0.00001 0.00000 -0.00024 -0.00024 0.99590 A10 2.07462 0.00000 0.00000 0.00012 0.00012 2.07474 A11 2.07713 -0.00001 0.00000 -0.00006 -0.00006 2.07707 A12 1.57915 0.00002 0.00000 0.00038 0.00038 1.57954 A13 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A14 2.14118 -0.00001 0.00000 -0.00026 -0.00026 2.14092 A15 1.49320 -0.00001 0.00000 -0.00022 -0.00022 1.49297 A16 0.99568 0.00000 0.00000 0.00021 0.00021 0.99590 A17 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A18 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A19 2.10312 0.00000 0.00000 0.00003 0.00003 2.10314 A20 1.57948 -0.00002 0.00000 0.00006 0.00006 1.57954 A21 1.49322 0.00000 0.00000 -0.00025 -0.00025 1.49297 A22 2.14118 0.00000 0.00000 -0.00026 -0.00026 2.14092 A23 2.07713 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A24 2.07442 0.00002 0.00000 0.00032 0.00032 2.07474 A25 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A26 0.99567 0.00000 0.00000 0.00023 0.00023 0.99590 A27 1.57980 -0.00001 0.00000 -0.00027 -0.00027 1.57954 A28 2.14070 -0.00001 0.00000 0.00021 0.00021 2.14092 A29 1.49291 0.00001 0.00000 0.00006 0.00006 1.49297 A30 2.07492 0.00001 0.00000 -0.00018 -0.00018 2.07474 A31 2.07695 0.00000 0.00000 0.00013 0.00013 2.07707 A32 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 A33 0.99605 0.00002 0.00000 -0.00015 -0.00015 0.99590 A34 1.27484 0.00002 0.00000 -0.00033 -0.00033 1.27451 D1 0.31513 0.00001 0.00000 0.00043 0.00043 0.31556 D2 2.87140 -0.00001 0.00000 -0.00036 -0.00036 2.87103 D3 -1.17093 -0.00002 0.00000 -0.00016 -0.00016 -1.17108 D4 3.10241 0.00000 0.00000 0.00027 0.00027 3.10268 D5 -0.62451 -0.00002 0.00000 -0.00053 -0.00053 -0.62503 D6 1.61636 -0.00003 0.00000 -0.00032 -0.00032 1.61604 D7 -2.87120 0.00000 0.00000 0.00017 0.00017 -2.87103 D8 -0.31577 -0.00001 0.00000 0.00021 0.00021 -0.31556 D9 1.17092 -0.00001 0.00000 0.00016 0.00016 1.17108 D10 0.62471 0.00001 0.00000 0.00032 0.00032 0.62503 D11 -3.10304 0.00000 0.00000 0.00036 0.00036 -3.10268 D12 -1.61636 0.00000 0.00000 0.00032 0.00032 -1.61604 D13 1.87329 0.00002 0.00000 0.00033 0.00033 1.87362 D14 -1.82476 0.00001 0.00000 -0.00038 -0.00038 -1.82514 D15 -0.07162 0.00001 0.00000 0.00038 0.00038 -0.07124 D16 -2.02900 0.00000 0.00000 -0.00041 -0.00041 -2.02941 D17 0.16001 -0.00001 0.00000 -0.00083 -0.00083 0.15918 D18 -2.02891 -0.00001 0.00000 -0.00050 -0.00050 -2.02941 D19 0.16002 -0.00001 0.00000 -0.00084 -0.00084 0.15918 D20 2.17643 -0.00001 0.00000 -0.00065 -0.00065 2.17578 D21 -1.87346 -0.00002 0.00000 -0.00016 -0.00016 -1.87362 D22 1.82532 -0.00001 0.00000 -0.00019 -0.00019 1.82514 D23 0.07095 0.00000 0.00000 0.00029 0.00029 0.07124 D24 2.02971 0.00000 0.00000 -0.00031 -0.00031 2.02941 D25 -0.15854 -0.00001 0.00000 -0.00065 -0.00065 -0.15918 D26 -2.17539 -0.00001 0.00000 -0.00039 -0.00039 -2.17578 D27 2.02971 0.00000 0.00000 -0.00031 -0.00031 2.02941 D28 -2.17543 0.00000 0.00000 -0.00035 -0.00035 -2.17578 D29 -0.15854 -0.00001 0.00000 -0.00065 -0.00065 -0.15918 D30 1.17114 -0.00001 0.00000 -0.00006 -0.00006 1.17108 D31 -0.31576 0.00000 0.00000 0.00019 0.00019 -0.31556 D32 -2.87085 -0.00001 0.00000 -0.00019 -0.00019 -2.87103 D33 -1.61605 0.00000 0.00000 0.00001 0.00001 -1.61604 D34 -3.10294 0.00001 0.00000 0.00026 0.00026 -3.10268 D35 0.62515 -0.00001 0.00000 -0.00012 -0.00012 0.62503 D36 -1.17111 -0.00001 0.00000 0.00003 0.00003 -1.17108 D37 2.87099 0.00000 0.00000 0.00004 0.00004 2.87103 D38 0.31561 -0.00001 0.00000 -0.00005 -0.00005 0.31556 D39 1.61609 -0.00002 0.00000 -0.00005 -0.00005 1.61604 D40 -0.62499 -0.00001 0.00000 -0.00004 -0.00004 -0.62503 D41 3.10281 -0.00002 0.00000 -0.00013 -0.00013 3.10268 D42 0.07095 0.00000 0.00000 0.00029 0.00029 0.07124 D43 -1.87375 0.00001 0.00000 0.00013 0.00013 -1.87362 D44 1.82536 0.00000 0.00000 -0.00023 -0.00023 1.82514 D45 -0.07162 0.00000 0.00000 0.00038 0.00038 -0.07124 D46 0.29910 0.00001 0.00000 0.00049 0.00049 0.29960 D47 1.87362 -0.00001 0.00000 0.00001 0.00001 1.87362 D48 2.24434 0.00000 0.00000 0.00012 0.00012 2.24446 D49 -1.82525 0.00000 0.00000 0.00011 0.00011 -1.82514 D50 -1.45453 0.00001 0.00000 0.00023 0.00023 -1.45430 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-8.953281D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0759 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,15) 2.3921 -DE/DX = 0.0 ! ! R7 R(4,15) 2.5451 -DE/DX = 0.0 ! ! R8 R(5,14) 2.392 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,13) 2.3923 -DE/DX = 0.0 ! ! R12 R(7,11) 2.3923 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0001 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1871 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1896 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5103 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0023 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.9037 -DE/DX = 0.0 ! ! A6 A(1,3,15) 90.4934 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8193 -DE/DX = 0.0 ! ! A8 A(5,3,15) 122.6493 -DE/DX = 0.0 ! ! A9 A(3,5,14) 57.0745 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8671 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0108 -DE/DX = 0.0 ! ! A12 A(1,6,13) 90.4788 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.821 -DE/DX = 0.0 ! ! A14 A(7,6,13) 122.6805 -DE/DX = 0.0 ! ! A15 A(8,6,13) 85.554 -DE/DX = 0.0 ! ! A16 A(6,7,11) 57.0485 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.1945 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.191 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.4996 -DE/DX = 0.0 ! ! A20 A(7,11,9) 90.4973 -DE/DX = 0.0 ! ! A21 A(7,11,12) 85.5554 -DE/DX = 0.0 ! ! A22 A(7,11,13) 122.6804 -DE/DX = 0.0 ! ! A23 A(9,11,12) 119.0106 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.8555 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.8219 -DE/DX = 0.0 ! ! A26 A(6,13,11) 57.0476 -DE/DX = 0.0 ! ! A27 A(5,14,9) 90.516 -DE/DX = 0.0 ! ! A28 A(5,14,15) 122.6533 -DE/DX = 0.0 ! ! A29 A(5,14,16) 85.5376 -DE/DX = 0.0 ! ! A30 A(9,14,15) 118.8844 -DE/DX = 0.0 ! ! A31 A(9,14,16) 119.0002 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.814 -DE/DX = 0.0 ! ! A33 A(3,15,14) 57.0695 -DE/DX = 0.0 ! ! A34 A(4,15,14) 73.0428 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0556 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5189 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) -67.0891 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7552 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7815 -DE/DX = 0.0 ! ! D6 D(6,1,3,15) 92.6105 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5079 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0923 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 67.0886 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.7931 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7913 -DE/DX = 0.0 ! ! D12 D(3,1,6,13) -92.6105 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) 107.3317 -DE/DX = 0.0 ! ! D14 D(4,3,5,14) -104.5509 -DE/DX = 0.0 ! ! D15 D(15,3,5,14) -4.1033 -DE/DX = 0.0 ! ! D16 D(1,3,15,14) -116.2531 -DE/DX = 0.0 ! ! D17 D(5,3,15,14) 9.1682 -DE/DX = 0.0 ! ! D18 D(3,5,14,9) -116.2479 -DE/DX = 0.0 ! ! D19 D(3,5,14,15) 9.1685 -DE/DX = 0.0 ! ! D20 D(3,5,14,16) 124.7001 -DE/DX = 0.0 ! ! D21 D(1,6,7,11) -107.3416 -DE/DX = 0.0 ! ! D22 D(8,6,7,11) 104.5832 -DE/DX = 0.0 ! ! D23 D(13,6,7,11) 4.0653 -DE/DX = 0.0 ! ! D24 D(1,6,13,11) 116.2941 -DE/DX = 0.0 ! ! D25 D(7,6,13,11) -9.0835 -DE/DX = 0.0 ! ! D26 D(8,6,13,11) -124.6406 -DE/DX = 0.0 ! ! D27 D(6,7,11,9) 116.2939 -DE/DX = 0.0 ! ! D28 D(6,7,11,12) -124.6427 -DE/DX = 0.0 ! ! D29 D(6,7,11,13) -9.0835 -DE/DX = 0.0 ! ! D30 D(10,9,11,7) 67.1014 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -18.0915 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) -164.4873 -DE/DX = 0.0 ! ! D33 D(14,9,11,7) -92.5928 -DE/DX = 0.0 ! ! D34 D(14,9,11,12) -177.7856 -DE/DX = 0.0 ! ! D35 D(14,9,11,13) 35.8185 -DE/DX = 0.0 ! ! D36 D(10,9,14,5) -67.0999 -DE/DX = 0.0 ! ! D37 D(10,9,14,15) 164.4958 -DE/DX = 0.0 ! ! D38 D(10,9,14,16) 18.0833 -DE/DX = 0.0 ! ! D39 D(11,9,14,5) 92.5949 -DE/DX = 0.0 ! ! D40 D(11,9,14,15) -35.8093 -DE/DX = 0.0 ! ! D41 D(11,9,14,16) 177.7781 -DE/DX = 0.0 ! ! D42 D(7,11,13,6) 4.0652 -DE/DX = 0.0 ! ! D43 D(9,11,13,6) -107.358 -DE/DX = 0.0 ! ! D44 D(12,11,13,6) 104.5857 -DE/DX = 0.0 ! ! D45 D(5,14,15,3) -4.1034 -DE/DX = 0.0 ! ! D46 D(5,14,15,4) 17.1374 -DE/DX = 0.0 ! ! D47 D(9,14,15,3) 107.3503 -DE/DX = 0.0 ! ! D48 D(9,14,15,4) 128.5911 -DE/DX = 0.0 ! ! D49 D(16,14,15,3) -104.5791 -DE/DX = 0.0 ! ! D50 D(16,14,15,4) -83.3383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP82|Freq|RHF|3-21G|C6H10|SB4510|26-Nov-20 13|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Chair TS optimization||0,1|C,0.3385228682,-0.1921382717,0.5240087686|H ,0.1918031395,-0.1882364655,1.5898049145|C,0.1455576693,0.9962172695,- 0.169336872|H,0.1490724893,1.9242622433,0.3750286536|H,0.5229533665,1. 079734054,-1.1715896342|C,0.29365908,-1.4115352333,-0.1401784896|H,0.6 802729036,-1.471702214,-1.1406176295|H,0.4106392896,-2.3188768233,0.42 62216541|C,-1.8521524315,-0.3496708249,-1.336965725|H,-1.7058081986,-0 .3537196502,-2.4028051138|C,-1.658820395,-1.537764297,-0.643370966|H,- 1.662948589,-2.4661444963,-1.1872907985|H,-2.0366712149,-1.6203865403, 0.3588444087|C,-1.807071669,0.8698007194,-0.6729354477|H,-2.1934595065 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IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 15:22:00 2013.