Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5132. 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:\Computational Physical\Chair TS\chair_B_BERNY.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.77411 0.90857 2.20815 H 2.33284 -0.03471 2.27317 H 2.38525 1.78455 1.95253 C 0.4387 0.98536 2.42571 C -0.23585 2.12416 2.34718 H -0.03953 0.02795 2.67237 H -1.31808 2.1864 2.52351 H 0.24238 3.08158 2.10052 C -0.52589 2.20755 0.16797 H -1.10649 3.13847 0.21773 H -1.12727 1.29057 0.22865 C 0.82333 2.19165 0.0419 C 1.52427 1.06776 -0.01821 H 1.28914 3.18507 -0.00643 H 2.6177 1.05488 -0.12036 H 1.05847 0.07435 0.03012 Add virtual bond connecting atoms C9 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C9 and H8 Dist= 4.26D+00. Add virtual bond connecting atoms H10 and H8 Dist= 4.38D+00. Add virtual bond connecting atoms C12 and H8 Dist= 4.38D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.246 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3259 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0983 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(8,9) 2.2559 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.3168 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.3168 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3552 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3259 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5661 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.7159 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.1457 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 122.718 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 76.9762 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 92.6081 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.7159 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 114.5661 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 122.718 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 122.7159 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 122.718 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 99.1081 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 114.5661 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 91.5458 calculate D2E/DX2 analytically ! ! A15 A(5,8,10) 87.1572 calculate D2E/DX2 analytically ! ! A16 A(5,8,12) 88.504 calculate D2E/DX2 analytically ! ! A17 A(10,8,12) 55.4804 calculate D2E/DX2 analytically ! ! A18 A(5,9,10) 93.2647 calculate D2E/DX2 analytically ! ! A19 A(5,9,11) 89.1878 calculate D2E/DX2 analytically ! ! A20 A(5,9,12) 87.7333 calculate D2E/DX2 analytically ! ! A21 A(8,9,11) 117.5585 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 114.5661 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 122.7159 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 122.718 calculate D2E/DX2 analytically ! ! A25 A(8,12,13) 119.897 calculate D2E/DX2 analytically ! ! A26 A(8,12,14) 78.3462 calculate D2E/DX2 analytically ! ! A27 A(9,12,13) 122.7159 calculate D2E/DX2 analytically ! ! A28 A(9,12,14) 114.5661 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 122.718 calculate D2E/DX2 analytically ! ! A30 A(1,13,12) 94.2407 calculate D2E/DX2 analytically ! ! A31 A(1,13,15) 88.8895 calculate D2E/DX2 analytically ! ! A32 A(1,13,16) 86.5287 calculate D2E/DX2 analytically ! ! A33 A(12,13,15) 122.7159 calculate D2E/DX2 analytically ! ! A34 A(12,13,16) 122.718 calculate D2E/DX2 analytically ! ! A35 A(15,13,16) 114.5661 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9978 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0035 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0008 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9979 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -76.1795 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 103.8218 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 178.3257 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -58.9483 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 55.745 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -68.5888 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 54.1373 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 168.8306 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 54.4232 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 177.1492 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -68.1575 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -179.9988 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 0.0016 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 82.2161 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -0.0002 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -179.9998 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -97.7853 calculate D2E/DX2 analytically ! ! D22 D(4,5,8,10) 117.8249 calculate D2E/DX2 analytically ! ! D23 D(4,5,8,12) 62.3163 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -62.1747 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,12) -117.6833 calculate D2E/DX2 analytically ! ! D26 D(4,5,9,10) 178.1229 calculate D2E/DX2 analytically ! ! D27 D(4,5,9,11) 63.5626 calculate D2E/DX2 analytically ! ! D28 D(4,5,9,12) -59.2262 calculate D2E/DX2 analytically ! ! D29 D(7,5,9,10) 54.6253 calculate D2E/DX2 analytically ! ! D30 D(7,5,9,11) -59.935 calculate D2E/DX2 analytically ! ! D31 D(7,5,9,12) 177.2762 calculate D2E/DX2 analytically ! ! D32 D(5,8,12,13) -55.9262 calculate D2E/DX2 analytically ! ! D33 D(5,8,12,14) -177.1253 calculate D2E/DX2 analytically ! ! D34 D(10,8,12,13) -143.5045 calculate D2E/DX2 analytically ! ! D35 D(10,8,12,14) 95.2964 calculate D2E/DX2 analytically ! ! D36 D(5,9,12,13) 87.5771 calculate D2E/DX2 analytically ! ! D37 D(5,9,12,14) -92.4216 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,13) -179.9978 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,14) 0.0035 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 0.0008 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -179.9979 calculate D2E/DX2 analytically ! ! D42 D(8,12,13,1) -3.8975 calculate D2E/DX2 analytically ! ! D43 D(8,12,13,15) -95.3034 calculate D2E/DX2 analytically ! ! D44 D(8,12,13,16) 84.6971 calculate D2E/DX2 analytically ! ! D45 D(9,12,13,1) -88.5929 calculate D2E/DX2 analytically ! ! D46 D(9,12,13,15) -179.9988 calculate D2E/DX2 analytically ! ! D47 D(9,12,13,16) 0.0016 calculate D2E/DX2 analytically ! ! D48 D(14,12,13,1) 91.4057 calculate D2E/DX2 analytically ! ! D49 D(14,12,13,15) -0.0002 calculate D2E/DX2 analytically ! ! D50 D(14,12,13,16) -179.9998 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 1.774113 0.908571 2.208154 2 1 0 2.332841 -0.034713 2.273173 3 1 0 2.385250 1.784555 1.952527 4 6 0 0.438696 0.985363 2.425715 5 6 0 -0.235853 2.124164 2.347177 6 1 0 -0.039535 0.027949 2.672366 7 1 0 -1.318083 2.186401 2.523509 8 1 0 0.242377 3.081577 2.100522 9 6 0 -0.525895 2.207548 0.167975 10 1 0 -1.106490 3.138474 0.217727 11 1 0 -1.127272 1.290571 0.228645 12 6 0 0.823335 2.191651 0.041900 13 6 0 1.524271 1.067762 -0.018208 14 1 0 1.289138 3.185066 -0.006428 15 1 0 2.617701 1.054879 -0.120361 16 1 0 1.058468 0.074347 0.030116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 C 2.353074 3.356251 2.672314 1.325916 0.000000 6 H 2.068889 2.406543 3.079514 1.098263 2.130353 7 H 3.360651 4.280802 3.768578 2.130336 1.098267 8 H 2.660781 3.756476 2.509198 2.130353 1.098263 9 C 3.337620 4.199044 3.440685 2.742547 2.200000 10 H 4.151161 5.111064 4.127333 3.449449 2.514237 11 H 3.533046 4.231886 3.943805 2.715239 2.444930 12 C 2.691270 3.494838 2.501161 2.699195 2.537860 13 C 2.245986 2.668270 2.266908 2.675448 3.131943 14 H 3.212788 4.080794 2.645827 3.387811 2.998427 15 H 2.480933 2.645253 2.209824 3.351924 3.921082 16 H 2.439657 2.582097 2.894966 2.636847 3.353474 6 7 8 9 10 6 H 0.000000 7 H 2.513117 0.000000 8 H 3.119474 1.848052 0.000000 9 C 3.355469 2.485267 2.255861 0.000000 10 H 4.103536 2.503566 2.316807 1.098267 0.000000 11 H 2.957897 2.470894 2.930455 1.098263 1.848052 12 C 3.513616 3.277816 2.316766 1.355200 2.156759 13 C 3.281141 3.973746 3.191821 2.353074 3.356251 14 H 4.348413 3.767694 2.354922 2.068889 2.406543 15 H 3.989337 4.874504 3.831708 3.360651 4.280802 16 H 2.861686 4.040516 3.741125 2.660781 3.756476 11 12 13 14 15 11 H 0.000000 12 C 2.156777 0.000000 13 C 2.672314 1.325916 0.000000 14 H 3.079514 1.098263 2.130353 0.000000 15 H 3.768578 2.130336 1.098267 2.513117 0.000000 16 H 2.509198 2.130353 1.098263 3.119474 1.848052 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 -1.548906 0.567851 -0.246484 2 1 0 -2.233239 1.270507 0.247634 3 1 0 -1.172531 0.906176 -1.221194 4 6 0 -1.197364 -0.620419 0.302149 5 6 0 -0.371149 -1.468703 -0.294371 6 1 0 -1.652266 -0.823862 1.280851 7 1 0 -0.086271 -2.431697 0.150238 8 1 0 0.083756 -1.265258 -1.273071 9 6 0 1.544551 -0.561971 0.295487 10 1 0 2.138135 -1.339008 -0.204575 11 1 0 1.304531 -0.775806 1.345652 12 6 0 1.140989 0.569120 -0.332476 13 6 0 0.424403 1.507241 0.271252 14 1 0 1.455539 0.645767 -1.381936 15 1 0 0.097337 2.423878 -0.237661 16 1 0 0.109857 1.430595 1.320713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7547604 3.9048501 2.4944245 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 232.9432918221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724573. 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) = -231.564333871 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0009 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=4700877. 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= 5.35D-02 8.00D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-07 6.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 5.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-12 3.25D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 299 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 -- -11.17718 -11.17163 -11.16643 -11.16441 -11.15310 Alpha occ. eigenvalues -- -11.14895 -1.11611 -1.05114 -0.94979 -0.87388 Alpha occ. eigenvalues -- -0.75588 -0.74771 -0.65819 -0.64043 -0.61509 Alpha occ. eigenvalues -- -0.59388 -0.52396 -0.51652 -0.50219 -0.49698 Alpha occ. eigenvalues -- -0.47843 -0.31906 -0.27303 Alpha virt. eigenvalues -- 0.12985 0.20172 0.26194 0.27814 0.28532 Alpha virt. eigenvalues -- 0.29206 0.31810 0.34778 0.36883 0.37497 Alpha virt. eigenvalues -- 0.37890 0.38899 0.42539 0.53906 0.56826 Alpha virt. eigenvalues -- 0.60164 0.62882 0.88476 0.89535 0.91802 Alpha virt. eigenvalues -- 0.93908 0.96664 1.01479 1.05109 1.07940 Alpha virt. eigenvalues -- 1.08400 1.08840 1.10670 1.16685 1.19800 Alpha virt. eigenvalues -- 1.22754 1.29861 1.30367 1.31727 1.33124 Alpha virt. eigenvalues -- 1.34089 1.35148 1.39514 1.40814 1.43608 Alpha virt. eigenvalues -- 1.46640 1.58548 1.59419 1.65205 1.72426 Alpha virt. eigenvalues -- 1.74766 1.85141 2.11644 2.18790 2.24755 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.351605 0.392280 0.404555 0.444897 -0.117153 -0.042303 2 H 0.392280 0.465705 -0.022652 -0.046669 0.002772 -0.001941 3 H 0.404555 -0.022652 0.468813 -0.053237 0.003039 0.001972 4 C 0.444897 -0.046669 -0.053237 5.331159 0.429795 0.404403 5 C -0.117153 0.002772 0.003039 0.429795 5.383982 -0.029948 6 H -0.042303 -0.001941 0.001972 0.404403 -0.029948 0.446749 7 H 0.003106 -0.000054 0.000007 -0.047996 0.393612 -0.002097 8 H 0.001312 0.000038 0.001688 -0.056192 0.412530 0.001753 9 C -0.013265 0.000012 0.000381 -0.037661 0.059475 -0.000015 10 H 0.000048 0.000000 -0.000003 0.000872 -0.006999 -0.000002 11 H 0.000362 0.000003 0.000016 -0.002931 -0.011487 0.000334 12 C -0.042006 0.000808 -0.008427 -0.059853 -0.066255 0.000182 13 C 0.045646 -0.001814 -0.019874 -0.043397 -0.023184 0.000272 14 H 0.000134 -0.000001 0.000551 0.000593 -0.000579 0.000003 15 H -0.007301 -0.000269 -0.001530 0.000618 0.000182 -0.000013 16 H -0.010895 -0.000362 0.001016 -0.004412 0.000665 0.000312 7 8 9 10 11 12 1 C 0.003106 0.001312 -0.013265 0.000048 0.000362 -0.042006 2 H -0.000054 0.000038 0.000012 0.000000 0.000003 0.000808 3 H 0.000007 0.001688 0.000381 -0.000003 0.000016 -0.008427 4 C -0.047996 -0.056192 -0.037661 0.000872 -0.002931 -0.059853 5 C 0.393612 0.412530 0.059475 -0.006999 -0.011487 -0.066255 6 H -0.002097 0.001753 -0.000015 -0.000002 0.000334 0.000182 7 H 0.463106 -0.021467 -0.005170 -0.000556 -0.000658 0.000803 8 H -0.021467 0.468959 -0.024965 -0.000622 0.001224 -0.014190 9 C -0.005170 -0.024965 5.369196 0.392814 0.397547 0.428746 10 H -0.000556 -0.000622 0.392814 0.464907 -0.021503 -0.048311 11 H -0.000658 0.001224 0.397547 -0.021503 0.455831 -0.051497 12 C 0.000803 -0.014190 0.428746 -0.048311 -0.051497 5.384698 13 C 0.000153 0.000803 -0.117878 0.002814 0.002505 0.450751 14 H -0.000001 0.000834 -0.044504 -0.001760 0.001981 0.403806 15 H 0.000000 -0.000017 0.003150 -0.000056 0.000004 -0.050698 16 H -0.000002 0.000039 0.000805 0.000033 0.001722 -0.055657 13 14 15 16 1 C 0.045646 0.000134 -0.007301 -0.010895 2 H -0.001814 -0.000001 -0.000269 -0.000362 3 H -0.019874 0.000551 -0.001530 0.001016 4 C -0.043397 0.000593 0.000618 -0.004412 5 C -0.023184 -0.000579 0.000182 0.000665 6 H 0.000272 0.000003 -0.000013 0.000312 7 H 0.000153 -0.000001 0.000000 -0.000002 8 H 0.000803 0.000834 -0.000017 0.000039 9 C -0.117878 -0.044504 0.003150 0.000805 10 H 0.002814 -0.001760 -0.000056 0.000033 11 H 0.002505 0.001981 0.000004 0.001722 12 C 0.450751 0.403806 -0.050698 -0.055657 13 C 5.353158 -0.029270 0.396337 0.406004 14 H -0.029270 0.447309 -0.002126 0.001752 15 H 0.396337 -0.002126 0.469289 -0.021240 16 H 0.406004 0.001752 -0.021240 0.455639 Mulliken charges: 1 1 C -0.411021 2 H 0.212143 3 H 0.223682 4 C -0.259990 5 C -0.430447 6 H 0.220337 7 H 0.217215 8 H 0.228274 9 C -0.408668 10 H 0.218325 11 H 0.226546 12 C -0.272899 13 C -0.423026 14 H 0.221278 15 H 0.213670 16 H 0.224583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024803 4 C -0.039653 5 C 0.015041 9 C 0.036203 12 C -0.051621 13 C 0.015226 APT charges: 1 1 C -0.844560 2 H 0.543261 3 H 0.324482 4 C -0.510185 5 C -0.863816 6 H 0.504985 7 H 0.511107 8 H 0.319913 9 C -0.840716 10 H 0.517375 11 H 0.361850 12 C -0.460968 13 C -0.891308 14 H 0.472428 15 H 0.495256 16 H 0.360897 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023183 4 C -0.005201 5 C -0.032796 9 C 0.038509 12 C 0.011460 13 C -0.035155 Electronic spatial extent (au): = 566.6140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1142 Y= -0.0656 Z= 0.0811 Tot= 0.1547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9536 YY= -38.3152 ZZ= -37.0875 XY= -4.7166 XZ= -2.9543 YZ= -1.5599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5015 YY= 1.1369 ZZ= 2.3646 XY= -4.7166 XZ= -2.9543 YZ= -1.5599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3491 YYY= -0.4663 ZZZ= 0.6535 XYY= -0.2712 XXY= -0.7987 XXZ= 1.2680 XZZ= 0.9494 YZZ= 0.4718 YYZ= 0.4041 XYZ= 0.5508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -394.0912 YYYY= -308.4183 ZZZZ= -91.3259 XXXY= -21.3322 XXXZ= -16.0706 YYYX= -18.3694 YYYZ= -8.7835 ZZZX= -6.4160 ZZZY= -3.2804 XXYY= -117.3247 XXZZ= -76.9170 YYZZ= -68.6004 XXYZ= -1.4339 YYXZ= -4.6192 ZZXY= -2.2592 N-N= 2.329432918221D+02 E-N=-1.004172499420D+03 KE= 2.313451761572D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.147 -5.884 70.932 -0.358 -0.993 47.422 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 0.036787318 -0.000643601 -0.038572961 2 1 -0.010494211 0.014591359 0.002221057 3 1 -0.008684433 -0.012296857 0.028209006 4 6 0.021290326 -0.057348393 0.055711597 5 6 -0.057878118 0.062475513 -0.035787448 6 1 -0.002133341 0.017146187 -0.004551816 7 1 0.018748626 -0.000594792 0.006889390 8 1 -0.004494443 -0.015562220 0.031201771 9 6 -0.042604889 -0.003876814 0.044028036 10 1 0.010689232 -0.014140978 -0.008628518 11 1 0.010995935 0.014054149 -0.016405314 12 6 -0.009198896 0.050592936 -0.065855355 13 6 0.048823427 -0.057071395 0.024183595 14 1 0.002355524 -0.017298619 0.001239737 15 1 -0.018765805 0.001128158 -0.007854739 16 1 0.004563748 0.018845365 -0.016028038 ------------------------------------------------------------------- Cartesian Forces: Max 0.065855355 RMS 0.029166307 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054119167 RMS 0.011011236 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 --- -0.03894 0.00615 0.00965 0.01248 0.01484 Eigenvalues --- 0.01603 0.01732 0.02316 0.02468 0.02637 Eigenvalues --- 0.02886 0.03267 0.03496 0.03704 0.04346 Eigenvalues --- 0.05216 0.06152 0.06307 0.06363 0.06967 Eigenvalues --- 0.07330 0.07795 0.08659 0.08942 0.10166 Eigenvalues --- 0.11891 0.14932 0.16039 0.28741 0.30454 Eigenvalues --- 0.34003 0.34043 0.34155 0.34209 0.34528 Eigenvalues --- 0.34662 0.34692 0.34867 0.41520 0.55312 Eigenvalues --- 0.57164 0.72837 Eigenvectors required to have negative eigenvalues: R4 R9 D22 D3 D39 1 0.50646 -0.44906 0.16998 -0.16300 0.16293 R10 D38 D46 D16 D23 1 -0.15470 0.15102 0.14750 0.14645 0.14081 RFO step: Lambda0=6.186138235D-04 Lambda=-4.73916081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.03569142 RMS(Int)= 0.00185505 Iteration 2 RMS(Cart)= 0.00143292 RMS(Int)= 0.00125871 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00125871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 -0.01774 0.00000 -0.03495 -0.03495 2.04047 R2 2.07542 -0.02121 0.00000 -0.03900 -0.03900 2.03641 R3 2.56096 0.02153 0.00000 0.02928 0.02927 2.59023 R4 4.24430 0.01860 0.00000 -0.02653 -0.02656 4.21774 R5 2.50562 0.05412 0.00000 0.05475 0.05507 2.56068 R6 2.07542 -0.01504 0.00000 -0.03179 -0.03179 2.04362 R7 2.07542 -0.01740 0.00000 -0.03485 -0.03485 2.04057 R8 2.07542 -0.01956 0.00000 -0.04396 -0.04397 2.03144 R9 4.15740 0.00395 0.00000 0.01875 0.01957 4.17697 R10 4.26296 0.00118 0.00000 0.04301 0.04211 4.30507 R11 4.37813 0.00284 0.00000 0.05390 0.05414 4.43227 R12 4.37805 0.01965 0.00000 0.15648 0.15639 4.53444 R13 2.07542 -0.01685 0.00000 -0.03420 -0.03435 2.04107 R14 2.07542 -0.01866 0.00000 -0.03727 -0.03727 2.03814 R15 2.56096 0.02254 0.00000 0.01978 0.01990 2.58086 R16 2.50562 0.04802 0.00000 0.05659 0.05628 2.56189 R17 2.07542 -0.01470 0.00000 -0.03039 -0.03039 2.04502 R18 2.07542 -0.01797 0.00000 -0.03525 -0.03525 2.04017 R19 2.07542 -0.01969 0.00000 -0.03761 -0.03761 2.03781 A1 1.99956 0.00084 0.00000 0.02013 0.01699 2.01654 A2 2.14180 -0.00133 0.00000 -0.01157 -0.01382 2.12798 A3 1.74787 0.00017 0.00000 -0.00192 -0.00179 1.74608 A4 2.14183 0.00049 0.00000 -0.00855 -0.01663 2.12521 A5 1.34349 0.00994 0.00000 0.09755 0.09935 1.44284 A6 1.61632 0.00562 0.00000 0.05441 0.05438 1.67069 A7 2.14180 -0.00296 0.00000 -0.00826 -0.00984 2.13196 A8 1.99956 0.01129 0.00000 0.04405 0.04360 2.04315 A9 2.14183 -0.00833 0.00000 -0.03578 -0.03593 2.10590 A10 2.14180 0.00094 0.00000 -0.00377 -0.00423 2.13757 A11 2.14183 -0.00573 0.00000 -0.01844 -0.01900 2.12283 A12 1.72976 0.00142 0.00000 -0.00164 -0.00089 1.72887 A13 1.99956 0.00479 0.00000 0.02221 0.02144 2.02099 A14 1.59778 0.00256 0.00000 0.03941 0.03945 1.63722 A15 1.52118 -0.00017 0.00000 -0.01038 -0.01011 1.51107 A16 1.54469 0.00877 0.00000 0.00971 0.00929 1.55398 A17 0.96832 -0.00169 0.00000 -0.03200 -0.03177 0.93654 A18 1.62778 -0.00042 0.00000 0.00621 0.00663 1.63441 A19 1.55662 0.00653 0.00000 0.03474 0.03541 1.59203 A20 1.53124 0.00529 0.00000 0.05218 0.05209 1.58333 A21 2.05178 0.00179 0.00000 0.02125 0.02183 2.07362 A22 1.99956 0.00270 0.00000 0.02276 0.02143 2.02099 A23 2.14180 -0.00196 0.00000 -0.01358 -0.01502 2.12678 A24 2.14183 -0.00073 0.00000 -0.00918 -0.01176 2.13007 A25 2.09260 -0.00286 0.00000 -0.04507 -0.04504 2.04755 A26 1.36740 0.00733 0.00000 0.03910 0.03873 1.40613 A27 2.14180 0.00427 0.00000 0.00134 -0.00094 2.14086 A28 1.99956 0.00382 0.00000 0.03526 0.03517 2.03473 A29 2.14183 -0.00808 0.00000 -0.03660 -0.03648 2.10535 A30 1.64481 -0.00168 0.00000 0.01458 0.01489 1.65970 A31 1.55141 0.00565 0.00000 0.05461 0.05526 1.60667 A32 1.51021 0.00579 0.00000 0.04857 0.04861 1.55883 A33 2.14180 0.00055 0.00000 -0.01137 -0.01329 2.12850 A34 2.14183 -0.00202 0.00000 -0.01175 -0.01424 2.12759 A35 1.99956 0.00147 0.00000 0.02312 0.01975 2.01931 D1 -3.14155 0.00066 0.00000 0.00020 0.00117 -3.14038 D2 0.00006 -0.00583 0.00000 -0.06863 -0.06921 -0.06914 D3 0.00001 0.01984 0.00000 0.18491 0.18460 0.18462 D4 -3.14156 0.01335 0.00000 0.11608 0.11422 -3.02733 D5 -1.32958 0.00437 0.00000 0.03212 0.03230 -1.29728 D6 1.81203 -0.00212 0.00000 -0.03671 -0.03808 1.77395 D7 3.11237 -0.00174 0.00000 -0.00242 -0.00301 3.10936 D8 -1.02884 -0.00080 0.00000 -0.00934 -0.00982 -1.03867 D9 0.97293 -0.00004 0.00000 0.00733 0.00758 0.98051 D10 -1.19710 0.00005 0.00000 0.02802 0.02604 -1.17106 D11 0.94487 0.00099 0.00000 0.02111 0.01923 0.96410 D12 2.94665 0.00175 0.00000 0.03778 0.03663 2.98328 D13 0.94986 -0.00178 0.00000 -0.00355 -0.00264 0.94723 D14 3.09184 -0.00084 0.00000 -0.01047 -0.00945 3.08239 D15 -1.18957 -0.00008 0.00000 0.00620 0.00795 -1.18162 D16 -3.14157 -0.00052 0.00000 -0.01765 -0.01722 3.12440 D17 0.00003 -0.00736 0.00000 -0.08476 -0.08423 -0.08420 D18 1.43494 -0.00482 0.00000 -0.06347 -0.06347 1.37147 D19 0.00000 0.00650 0.00000 0.05676 0.05565 0.05564 D20 -3.14159 -0.00034 0.00000 -0.01035 -0.01136 3.13023 D21 -1.70668 0.00220 0.00000 0.01094 0.00939 -1.69728 D22 2.05643 0.00064 0.00000 0.00091 0.00127 2.05771 D23 1.08762 0.00271 0.00000 0.03338 0.03371 1.12133 D24 -1.08515 -0.00569 0.00000 -0.06117 -0.06151 -1.14666 D25 -2.05396 -0.00362 0.00000 -0.02870 -0.02907 -2.08303 D26 3.10883 0.00269 0.00000 0.01646 0.01649 3.12532 D27 1.10938 -0.00037 0.00000 -0.00836 -0.00764 1.10174 D28 -1.03369 0.00095 0.00000 0.00500 0.00485 -1.02884 D29 0.95339 0.00099 0.00000 0.01225 0.01217 0.96556 D30 -1.04606 -0.00207 0.00000 -0.01256 -0.01196 -1.05802 D31 3.09405 -0.00075 0.00000 0.00079 0.00053 3.09459 D32 -0.97610 -0.00648 0.00000 -0.02339 -0.02374 -0.99984 D33 -3.09142 -0.00082 0.00000 0.00244 0.00245 -3.08897 D34 -2.50463 -0.00024 0.00000 -0.00403 -0.00423 -2.50886 D35 1.66324 0.00542 0.00000 0.02180 0.02196 1.68520 D36 1.52851 -0.00205 0.00000 -0.05149 -0.05205 1.47645 D37 -1.61306 0.00500 0.00000 0.01855 0.01953 -1.59354 D38 -3.14155 0.00086 0.00000 -0.01048 -0.01166 3.12998 D39 0.00006 0.00791 0.00000 0.05957 0.05993 0.05999 D40 0.00001 -0.01328 0.00000 -0.12710 -0.12726 -0.12724 D41 -3.14156 -0.00623 0.00000 -0.05705 -0.05568 3.08595 D42 -0.06802 -0.00267 0.00000 -0.00261 -0.00239 -0.07042 D43 -1.66336 -0.00837 0.00000 -0.07607 -0.07605 -1.73941 D44 1.47824 0.00302 0.00000 0.06384 0.06348 1.54172 D45 -1.54624 0.00769 0.00000 0.07104 0.07096 -1.47528 D46 -3.14157 0.00199 0.00000 -0.00242 -0.00270 3.13891 D47 0.00003 0.01338 0.00000 0.13749 0.13683 0.13686 D48 1.59533 0.00007 0.00000 -0.00468 -0.00344 1.59189 D49 0.00000 -0.00563 0.00000 -0.07814 -0.07710 -0.07710 D50 -3.14159 0.00576 0.00000 0.06177 0.06243 -3.07916 Item Value Threshold Converged? Maximum Force 0.054119 0.000450 NO RMS Force 0.011011 0.000300 NO Maximum Displacement 0.170837 0.001800 NO RMS Displacement 0.035600 0.001200 NO Predicted change in Energy=-2.747878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.776251 0.908732 2.186280 2 1 0 2.328164 -0.016360 2.260447 3 1 0 2.372193 1.795059 2.042930 4 6 0 0.436175 0.977670 2.465978 5 6 0 -0.261231 2.135761 2.373099 6 1 0 -0.065473 0.049306 2.702625 7 1 0 -1.320061 2.192876 2.577155 8 1 0 0.222962 3.068996 2.148950 9 6 0 -0.530470 2.204895 0.180290 10 1 0 -1.094620 3.125480 0.209375 11 1 0 -1.112396 1.297031 0.200035 12 6 0 0.822803 2.194319 -0.003453 13 6 0 1.548698 1.049633 -0.029544 14 1 0 1.311178 3.158297 -0.061320 15 1 0 2.618037 1.054430 -0.178058 16 1 0 1.080854 0.078042 -0.030280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079771 0.000000 3 H 1.077623 1.824964 0.000000 4 C 1.370689 2.147083 2.143656 0.000000 5 C 2.385756 3.368870 2.675820 1.355056 0.000000 6 H 2.096943 2.435022 3.070027 1.081440 2.121369 7 H 3.374753 4.276748 3.751852 2.138563 1.079825 8 H 2.660985 3.736808 2.500670 2.125938 1.074994 9 C 3.320391 4.175263 3.473162 2.768547 2.210358 10 H 4.130862 5.078731 4.141345 3.471121 2.521068 11 H 3.527070 4.219923 3.973243 2.763071 2.479952 12 C 2.712328 3.504063 2.597634 2.779893 2.612768 13 C 2.231930 2.643477 2.351373 2.733225 3.198158 14 H 3.213805 4.062427 2.722507 3.450798 3.073182 15 H 2.513946 2.678978 2.354094 3.428898 3.995981 16 H 2.467135 2.610004 2.985616 2.730612 3.436805 6 7 8 9 10 6 H 0.000000 7 H 2.486891 0.000000 8 H 3.083550 1.825340 0.000000 9 C 3.350367 2.523601 2.278147 0.000000 10 H 4.091245 2.554791 2.345456 1.080087 0.000000 11 H 2.985937 2.548797 2.953187 1.078538 1.828560 12 C 3.565525 3.354311 2.399523 1.365731 2.142164 13 C 3.327303 4.041245 3.252882 2.387802 3.369474 14 H 4.381825 3.849287 2.465256 2.087827 2.421202 15 H 4.063229 4.939218 3.899978 3.371214 4.268861 16 H 2.963723 4.127424 3.798793 2.676604 3.751933 11 12 13 14 15 11 H 0.000000 12 C 2.142785 0.000000 13 C 2.682412 1.355696 0.000000 14 H 3.066974 1.082180 2.122237 0.000000 15 H 3.757385 2.133706 1.079614 2.479469 0.000000 16 H 2.519787 2.132120 1.078363 3.089010 1.827047 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 -1.415072 0.825451 -0.242587 2 1 0 -1.971170 1.617742 0.235884 3 1 0 -1.084141 1.031290 -1.247270 4 6 0 -1.320149 -0.427059 0.306043 5 6 0 -0.622426 -1.424288 -0.289686 6 1 0 -1.772816 -0.574505 1.277055 7 1 0 -0.531312 -2.408325 0.145507 8 1 0 -0.174865 -1.298181 -1.258912 9 6 0 1.420910 -0.816032 0.293825 10 1 0 1.886205 -1.657221 -0.198607 11 1 0 1.188366 -0.953328 1.338008 12 6 0 1.260087 0.387034 -0.332266 13 6 0 0.666774 1.449377 0.265495 14 1 0 1.570525 0.439427 -1.367638 15 1 0 0.547762 2.396182 -0.239441 16 1 0 0.400705 1.440029 1.310477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6395102 3.8365595 2.4316789 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 231.0107363775 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= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_B_BERNY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996522 0.001994 -0.000357 0.083303 Ang= 9.56 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=4724589. 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) = -231.591909887 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 0.008533057 0.000534471 -0.028738180 2 1 -0.003303409 0.004023280 0.001980393 3 1 -0.001698385 -0.003594972 0.016078175 4 6 0.012223232 -0.017247008 0.035074091 5 6 -0.025727315 0.017800831 -0.029780151 6 1 -0.001864270 0.005549599 -0.002161062 7 1 0.006424698 -0.000111143 0.006583008 8 1 0.000977462 -0.001346142 0.023615970 9 6 -0.011548441 -0.002219324 0.031477251 10 1 0.002967982 -0.004374380 -0.006489594 11 1 0.003117149 0.004109674 -0.010880308 12 6 -0.007664424 0.016137382 -0.047495524 13 6 0.021007377 -0.019890769 0.027078259 14 1 0.002411637 -0.006075645 0.000793785 15 1 -0.006023135 0.000572575 -0.006160276 16 1 0.000166786 0.006131572 -0.010975838 ------------------------------------------------------------------- Cartesian Forces: Max 0.047495524 RMS 0.015272784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018743433 RMS 0.004637181 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 --- -0.03906 0.00614 0.01025 0.01303 0.01483 Eigenvalues --- 0.01580 0.01727 0.02312 0.02462 0.02640 Eigenvalues --- 0.02886 0.03260 0.03486 0.03699 0.04339 Eigenvalues --- 0.05231 0.06151 0.06309 0.06361 0.06968 Eigenvalues --- 0.07318 0.07783 0.08564 0.08920 0.10077 Eigenvalues --- 0.11859 0.14896 0.15971 0.28737 0.30479 Eigenvalues --- 0.34011 0.34042 0.34161 0.34212 0.34528 Eigenvalues --- 0.34673 0.34702 0.35018 0.41511 0.55270 Eigenvalues --- 0.57124 0.72462 Eigenvectors required to have negative eigenvalues: R4 R9 D22 D3 D39 1 -0.50981 0.45216 -0.16484 0.16249 -0.15988 R10 D38 D46 D16 D23 1 0.15951 -0.14983 -0.14484 -0.14196 -0.13833 RFO step: Lambda0=1.509602670D-05 Lambda=-2.39287838D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.02819064 RMS(Int)= 0.00182138 Iteration 2 RMS(Cart)= 0.00136075 RMS(Int)= 0.00126252 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04047 -0.00500 0.00000 -0.00803 -0.00803 2.03244 R2 2.03641 -0.00603 0.00000 -0.00719 -0.00719 2.02922 R3 2.59023 0.00790 0.00000 0.01083 0.01067 2.60090 R4 4.21774 0.00605 0.00000 -0.07033 -0.07014 4.14759 R5 2.56068 0.01874 0.00000 0.02714 0.02731 2.58800 R6 2.04362 -0.00437 0.00000 -0.00797 -0.00797 2.03566 R7 2.04057 -0.00506 0.00000 -0.00855 -0.00855 2.03202 R8 2.03144 -0.00565 0.00000 -0.01047 -0.01007 2.02138 R9 4.17697 0.00031 0.00000 -0.07475 -0.07415 4.10282 R10 4.30507 0.00150 0.00000 0.04060 0.03957 4.34464 R11 4.43227 0.00295 0.00000 0.07397 0.07425 4.50652 R12 4.53444 0.01268 0.00000 0.17631 0.17618 4.71062 R13 2.04107 -0.00497 0.00000 -0.00902 -0.00939 2.03168 R14 2.03814 -0.00534 0.00000 -0.00882 -0.00882 2.02932 R15 2.58086 0.00760 0.00000 0.01195 0.01231 2.59316 R16 2.56189 0.01760 0.00000 0.02573 0.02555 2.58745 R17 2.04502 -0.00437 0.00000 -0.00855 -0.00855 2.03648 R18 2.04017 -0.00512 0.00000 -0.00799 -0.00799 2.03218 R19 2.03781 -0.00559 0.00000 -0.00843 -0.00843 2.02938 A1 2.01654 0.00030 0.00000 0.00714 0.00421 2.02075 A2 2.12798 -0.00125 0.00000 -0.01140 -0.01299 2.11499 A3 1.74608 0.00008 0.00000 0.00008 0.00019 1.74627 A4 2.12521 -0.00087 0.00000 -0.01923 -0.02520 2.10001 A5 1.44284 0.00682 0.00000 0.09113 0.09270 1.53554 A6 1.67069 0.00353 0.00000 0.04238 0.04238 1.71307 A7 2.13196 -0.00126 0.00000 -0.00702 -0.00900 2.12296 A8 2.04315 0.00485 0.00000 0.02259 0.02204 2.06519 A9 2.10590 -0.00388 0.00000 -0.02032 -0.02043 2.08547 A10 2.13757 -0.00006 0.00000 -0.00727 -0.00881 2.12877 A11 2.12283 -0.00254 0.00000 -0.00856 -0.01080 2.11203 A12 1.72887 0.00075 0.00000 0.00779 0.00820 1.73707 A13 2.02099 0.00229 0.00000 0.00893 0.00596 2.02695 A14 1.63722 0.00263 0.00000 0.04490 0.04511 1.68233 A15 1.51107 -0.00103 0.00000 -0.04930 -0.04939 1.46168 A16 1.55398 0.00230 0.00000 -0.04125 -0.04146 1.51251 A17 0.93654 -0.00153 0.00000 -0.03116 -0.03124 0.90531 A18 1.63441 0.00043 0.00000 0.02351 0.02346 1.65787 A19 1.59203 0.00341 0.00000 0.04080 0.04177 1.63380 A20 1.58333 0.00426 0.00000 0.06274 0.06316 1.64648 A21 2.07362 0.00202 0.00000 0.03899 0.03931 2.11292 A22 2.02099 0.00146 0.00000 0.01224 0.00944 2.03043 A23 2.12678 -0.00142 0.00000 -0.01162 -0.01441 2.11236 A24 2.13007 -0.00096 0.00000 -0.01490 -0.01902 2.11105 A25 2.04755 -0.00230 0.00000 -0.04708 -0.04804 1.99952 A26 1.40613 0.00348 0.00000 0.02814 0.02846 1.43459 A27 2.14086 0.00075 0.00000 -0.01025 -0.01316 2.12770 A28 2.03473 0.00259 0.00000 0.02302 0.02270 2.05743 A29 2.10535 -0.00367 0.00000 -0.01821 -0.01831 2.08704 A30 1.65970 -0.00009 0.00000 0.02578 0.02652 1.68622 A31 1.60667 0.00403 0.00000 0.05396 0.05425 1.66092 A32 1.55883 0.00332 0.00000 0.04233 0.04255 1.60137 A33 2.12850 -0.00033 0.00000 -0.01233 -0.01475 2.11375 A34 2.12759 -0.00138 0.00000 -0.01454 -0.01741 2.11018 A35 2.01931 0.00077 0.00000 0.01071 0.00732 2.02663 D1 -3.14038 0.00059 0.00000 0.01087 0.01161 -3.12877 D2 -0.06914 -0.00431 0.00000 -0.06683 -0.06696 -0.13611 D3 0.18462 0.01287 0.00000 0.16876 0.16791 0.35253 D4 -3.02733 0.00797 0.00000 0.09106 0.08934 -2.93799 D5 -1.29728 0.00271 0.00000 0.03640 0.03649 -1.26080 D6 1.77395 -0.00218 0.00000 -0.04130 -0.04209 1.73186 D7 3.10936 -0.00085 0.00000 0.00007 -0.00074 3.10862 D8 -1.03867 -0.00068 0.00000 -0.00290 -0.00329 -1.04195 D9 0.98051 0.00021 0.00000 0.00948 0.00948 0.98999 D10 -1.17106 0.00037 0.00000 0.01970 0.01813 -1.15293 D11 0.96410 0.00054 0.00000 0.01673 0.01559 0.97969 D12 2.98328 0.00144 0.00000 0.02911 0.02836 3.01164 D13 0.94723 -0.00055 0.00000 0.00005 0.00034 0.94757 D14 3.08239 -0.00038 0.00000 -0.00292 -0.00221 3.08018 D15 -1.18162 0.00051 0.00000 0.00946 0.01056 -1.17105 D16 3.12440 -0.00018 0.00000 0.00122 0.00116 3.12556 D17 -0.08420 -0.00586 0.00000 -0.12739 -0.12705 -0.21124 D18 1.37147 -0.00387 0.00000 -0.05670 -0.05679 1.31468 D19 0.05564 0.00455 0.00000 0.07995 0.07894 0.13459 D20 3.13023 -0.00114 0.00000 -0.04866 -0.04926 3.08097 D21 -1.69728 0.00085 0.00000 0.02203 0.02099 -1.67629 D22 2.05771 0.00109 0.00000 0.03492 0.03550 2.09320 D23 1.12133 0.00279 0.00000 0.06474 0.06448 1.18581 D24 -1.14666 -0.00431 0.00000 -0.08611 -0.08606 -1.23272 D25 -2.08303 -0.00261 0.00000 -0.05629 -0.05708 -2.14012 D26 3.12532 0.00141 0.00000 0.00969 0.00934 3.13466 D27 1.10174 -0.00036 0.00000 -0.00718 -0.00654 1.09520 D28 -1.02884 0.00036 0.00000 0.00451 0.00447 -1.02437 D29 0.96556 0.00071 0.00000 0.00513 0.00510 0.97066 D30 -1.05802 -0.00106 0.00000 -0.01175 -0.01079 -1.06881 D31 3.09459 -0.00034 0.00000 -0.00005 0.00023 3.09481 D32 -0.99984 -0.00313 0.00000 -0.03115 -0.03146 -1.03129 D33 -3.08897 -0.00049 0.00000 -0.01978 -0.01968 -3.10865 D34 -2.50886 -0.00012 0.00000 0.00060 -0.00022 -2.50908 D35 1.68520 0.00252 0.00000 0.01198 0.01156 1.69675 D36 1.47645 -0.00298 0.00000 -0.07000 -0.06999 1.40646 D37 -1.59354 0.00242 0.00000 0.01723 0.01811 -1.57542 D38 3.12998 0.00009 0.00000 -0.00385 -0.00479 3.12519 D39 0.05999 0.00549 0.00000 0.08338 0.08331 0.14330 D40 -0.12724 -0.00964 0.00000 -0.15698 -0.15648 -0.28372 D41 3.08595 -0.00425 0.00000 -0.06974 -0.06838 3.01758 D42 -0.07042 -0.00061 0.00000 0.00362 0.00377 -0.06665 D43 -1.73941 -0.00529 0.00000 -0.07503 -0.07474 -1.81415 D44 1.54172 0.00311 0.00000 0.06819 0.06789 1.60961 D45 -1.47528 0.00568 0.00000 0.08844 0.08805 -1.38723 D46 3.13891 0.00099 0.00000 0.00980 0.00954 -3.13473 D47 0.13686 0.00939 0.00000 0.15302 0.15217 0.28903 D48 1.59189 0.00032 0.00000 -0.00057 0.00013 1.59202 D49 -0.07710 -0.00436 0.00000 -0.07922 -0.07838 -0.15548 D50 -3.07916 0.00404 0.00000 0.06400 0.06425 -3.01491 Item Value Threshold Converged? Maximum Force 0.018743 0.000450 NO RMS Force 0.004637 0.000300 NO Maximum Displacement 0.140213 0.001800 NO RMS Displacement 0.028310 0.001200 NO Predicted change in Energy=-1.439510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.769971 0.913944 2.160003 2 1 0 2.320140 -0.006421 2.243578 3 1 0 2.361267 1.809272 2.117128 4 6 0 0.434637 0.978129 2.487214 5 6 0 -0.278511 2.141444 2.370275 6 1 0 -0.082283 0.059173 2.707947 7 1 0 -1.325288 2.194141 2.610594 8 1 0 0.214939 3.076226 2.206342 9 6 0 -0.522538 2.198094 0.213655 10 1 0 -1.084692 3.114513 0.207216 11 1 0 -1.093312 1.288884 0.186294 12 6 0 0.825395 2.193280 -0.043452 13 6 0 1.562254 1.039457 -0.021350 14 1 0 1.327608 3.143834 -0.118099 15 1 0 2.619306 1.051394 -0.218700 16 1 0 1.084169 0.078799 -0.064135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075519 0.000000 3 H 1.073816 1.820555 0.000000 4 C 1.376337 2.140985 2.130649 0.000000 5 C 2.397342 3.373775 2.672611 1.369509 0.000000 6 H 2.112279 2.447770 3.063144 1.077223 2.118579 7 H 3.379728 4.273911 3.739294 2.142719 1.075301 8 H 2.663782 3.733091 2.493964 2.128184 1.069666 9 C 3.270001 4.130531 3.477171 2.752011 2.171121 10 H 4.099388 5.047760 4.150428 3.474318 2.505118 11 H 3.497785 4.190691 3.991621 2.779466 2.482042 12 C 2.717378 3.507628 2.678520 2.834352 2.654689 13 C 2.194812 2.607327 2.409175 2.751031 3.212889 14 H 3.218360 4.060387 2.801026 3.503616 3.126725 15 H 2.529525 2.696533 2.469222 3.478522 4.035882 16 H 2.472769 2.619242 3.063238 2.782098 3.469547 6 7 8 9 10 6 H 0.000000 7 H 2.472372 0.000000 8 H 3.072874 1.820382 0.000000 9 C 3.315162 2.527793 2.299085 0.000000 10 H 4.073522 2.584801 2.384746 1.075120 0.000000 11 H 2.982130 2.598179 2.997784 1.073869 1.825770 12 C 3.598401 3.416050 2.492755 1.372243 2.135401 13 C 3.333845 4.074103 3.305495 2.396668 3.371116 14 H 4.414687 3.922440 2.577912 2.104168 2.434313 15 H 4.104675 4.987043 3.970108 3.372393 4.261158 16 H 3.007563 4.175444 3.859430 2.673964 3.740742 11 12 13 14 15 11 H 0.000000 12 C 2.133577 0.000000 13 C 2.675324 1.369217 0.000000 14 H 3.065020 1.077656 2.119627 0.000000 15 H 3.742186 2.133713 1.075383 2.461079 0.000000 16 H 2.503686 2.130357 1.073900 3.075161 1.823863 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 -1.251972 1.021966 -0.242184 2 1 0 -1.693200 1.882618 0.228281 3 1 0 -0.984746 1.140175 -1.275479 4 6 0 -1.388672 -0.235360 0.300724 5 6 0 -0.818383 -1.335497 -0.282393 6 1 0 -1.838825 -0.325145 1.275255 7 1 0 -0.909580 -2.318013 0.144944 8 1 0 -0.413719 -1.287533 -1.271398 9 6 0 1.250910 -1.013866 0.290622 10 1 0 1.619813 -1.902916 -0.188318 11 1 0 1.042746 -1.090185 1.341354 12 6 0 1.339864 0.209687 -0.324241 13 6 0 0.859012 1.350358 0.260914 14 1 0 1.664938 0.235102 -1.351384 15 1 0 0.929904 2.301758 -0.235334 16 1 0 0.638114 1.380407 1.311420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6071445 3.8369060 2.4196139 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 230.4753878976 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_B_BERNY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997301 0.001185 0.001608 0.073392 Ang= 8.42 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=4724576. 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) = -231.606205727 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 0.001531579 0.001404924 -0.018921161 2 1 -0.000912681 0.001417323 0.001277758 3 1 0.000360301 -0.002435028 0.007998567 4 6 0.005727196 -0.004785829 0.021436825 5 6 -0.012492737 0.004380406 -0.024073151 6 1 -0.000907369 0.001866350 -0.001581560 7 1 0.002791053 0.000028673 0.004782293 8 1 0.001749928 0.001802503 0.018012077 9 6 -0.002354996 -0.000704379 0.020902023 10 1 -0.000101180 -0.001794358 -0.004643685 11 1 0.000249578 0.002063177 -0.006419499 12 6 -0.004833258 0.003429037 -0.030339576 13 6 0.010123345 -0.006274508 0.021700243 14 1 0.001226040 -0.002253549 0.000539054 15 1 -0.002403251 -0.000369746 -0.003881497 16 1 0.000246451 0.002225003 -0.006788711 ------------------------------------------------------------------- Cartesian Forces: Max 0.030339576 RMS 0.009393748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007947988 RMS 0.002364809 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 --- -0.03891 0.00613 0.01009 0.01413 0.01476 Eigenvalues --- 0.01512 0.01719 0.02296 0.02449 0.02642 Eigenvalues --- 0.02875 0.03243 0.03459 0.03688 0.04318 Eigenvalues --- 0.05244 0.06128 0.06292 0.06357 0.06944 Eigenvalues --- 0.07293 0.07738 0.08507 0.08884 0.10017 Eigenvalues --- 0.11775 0.14762 0.15831 0.28689 0.30435 Eigenvalues --- 0.34011 0.34040 0.34157 0.34211 0.34526 Eigenvalues --- 0.34672 0.34699 0.35009 0.41431 0.55184 Eigenvalues --- 0.57048 0.72442 Eigenvectors required to have negative eigenvalues: R4 R9 D22 R10 D3 1 0.51255 -0.45481 0.16326 -0.16288 -0.15910 D39 D38 D46 D16 D23 1 0.15704 0.14808 0.14259 0.13870 0.13571 RFO step: Lambda0=1.065714273D-06 Lambda=-1.37010357D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.02159717 RMS(Int)= 0.00132561 Iteration 2 RMS(Cart)= 0.00094045 RMS(Int)= 0.00091361 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00091361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03244 -0.00158 0.00000 -0.00074 -0.00074 2.03169 R2 2.02922 -0.00215 0.00000 -0.00135 -0.00135 2.02787 R3 2.60090 0.00409 0.00000 0.00920 0.00905 2.60995 R4 4.14759 -0.00008 0.00000 -0.10589 -0.10580 4.04179 R5 2.58800 0.00703 0.00000 0.01361 0.01363 2.60163 R6 2.03566 -0.00148 0.00000 -0.00236 -0.00236 2.03330 R7 2.03202 -0.00165 0.00000 -0.00186 -0.00186 2.03016 R8 2.02138 -0.00173 0.00000 -0.00127 -0.00073 2.02065 R9 4.10282 -0.00191 0.00000 -0.09574 -0.09547 4.00736 R10 4.34464 0.00117 0.00000 0.05048 0.04971 4.39435 R11 4.50652 0.00267 0.00000 0.08929 0.08964 4.59616 R12 4.71062 0.00795 0.00000 0.16803 0.16823 4.87885 R13 2.03168 -0.00150 0.00000 -0.00188 -0.00247 2.02921 R14 2.02932 -0.00172 0.00000 -0.00159 -0.00159 2.02773 R15 2.59316 0.00367 0.00000 0.00834 0.00831 2.60147 R16 2.58745 0.00719 0.00000 0.01615 0.01613 2.60357 R17 2.03648 -0.00145 0.00000 -0.00264 -0.00264 2.03383 R18 2.03218 -0.00165 0.00000 -0.00151 -0.00151 2.03067 R19 2.02938 -0.00183 0.00000 -0.00161 -0.00161 2.02777 A1 2.02075 -0.00044 0.00000 -0.00948 -0.01094 2.00981 A2 2.11499 -0.00081 0.00000 -0.01399 -0.01463 2.10036 A3 1.74627 0.00011 0.00000 0.00070 0.00085 1.74712 A4 2.10001 -0.00059 0.00000 -0.00725 -0.01019 2.08982 A5 1.53554 0.00386 0.00000 0.06612 0.06628 1.60182 A6 1.71307 0.00174 0.00000 0.02840 0.02846 1.74153 A7 2.12296 -0.00053 0.00000 -0.00699 -0.00858 2.11438 A8 2.06519 0.00174 0.00000 0.00700 0.00661 2.07180 A9 2.08547 -0.00160 0.00000 -0.00907 -0.00928 2.07619 A10 2.12877 -0.00017 0.00000 -0.00800 -0.00964 2.11912 A11 2.11203 -0.00113 0.00000 -0.00938 -0.01227 2.09976 A12 1.73707 0.00059 0.00000 0.01104 0.01129 1.74836 A13 2.02695 0.00055 0.00000 -0.00443 -0.00776 2.01919 A14 1.68233 0.00155 0.00000 0.03475 0.03500 1.71733 A15 1.46168 -0.00153 0.00000 -0.06264 -0.06282 1.39886 A16 1.51251 -0.00045 0.00000 -0.06417 -0.06420 1.44831 A17 0.90531 -0.00087 0.00000 -0.02895 -0.02897 0.87633 A18 1.65787 0.00080 0.00000 0.02743 0.02712 1.68498 A19 1.63380 0.00179 0.00000 0.02800 0.02873 1.66252 A20 1.64648 0.00252 0.00000 0.05155 0.05179 1.69827 A21 2.11292 0.00134 0.00000 0.02607 0.02573 2.13865 A22 2.03043 0.00014 0.00000 -0.00585 -0.00778 2.02265 A23 2.11236 -0.00072 0.00000 -0.00903 -0.01117 2.10120 A24 2.11105 -0.00076 0.00000 -0.01298 -0.01561 2.09544 A25 1.99952 -0.00169 0.00000 -0.04818 -0.04897 1.95055 A26 1.43459 0.00175 0.00000 0.02317 0.02352 1.45811 A27 2.12770 0.00006 0.00000 -0.01183 -0.01400 2.11370 A28 2.05743 0.00115 0.00000 0.01076 0.01043 2.06785 A29 2.08704 -0.00170 0.00000 -0.00972 -0.00991 2.07713 A30 1.68622 0.00064 0.00000 0.03142 0.03183 1.71805 A31 1.66092 0.00220 0.00000 0.04274 0.04276 1.70368 A32 1.60137 0.00181 0.00000 0.03471 0.03517 1.63654 A33 2.11375 -0.00013 0.00000 -0.01043 -0.01251 2.10124 A34 2.11018 -0.00105 0.00000 -0.01425 -0.01661 2.09357 A35 2.02663 -0.00008 0.00000 -0.00493 -0.00740 2.01924 D1 -3.12877 0.00049 0.00000 0.01225 0.01259 -3.11618 D2 -0.13611 -0.00271 0.00000 -0.05867 -0.05856 -0.19467 D3 0.35253 0.00697 0.00000 0.12062 0.12025 0.47279 D4 -2.93799 0.00377 0.00000 0.04970 0.04910 -2.88889 D5 -1.26080 0.00152 0.00000 0.02764 0.02763 -1.23317 D6 1.73186 -0.00167 0.00000 -0.04328 -0.04352 1.68835 D7 3.10862 -0.00059 0.00000 -0.00215 -0.00263 3.10598 D8 -1.04195 -0.00017 0.00000 0.00113 0.00104 -1.04092 D9 0.98999 0.00013 0.00000 0.00357 0.00348 0.99348 D10 -1.15293 -0.00034 0.00000 0.00014 -0.00068 -1.15361 D11 0.97969 0.00007 0.00000 0.00342 0.00299 0.98268 D12 3.01164 0.00038 0.00000 0.00586 0.00543 3.01707 D13 0.94757 -0.00030 0.00000 0.00364 0.00358 0.95114 D14 3.08018 0.00011 0.00000 0.00691 0.00724 3.08743 D15 -1.17105 0.00042 0.00000 0.00936 0.00969 -1.16136 D16 3.12556 -0.00001 0.00000 0.00238 0.00235 3.12791 D17 -0.21124 -0.00459 0.00000 -0.13458 -0.13430 -0.34554 D18 1.31468 -0.00225 0.00000 -0.04506 -0.04494 1.26974 D19 0.13459 0.00294 0.00000 0.07277 0.07236 0.20694 D20 3.08097 -0.00164 0.00000 -0.06420 -0.06429 3.01668 D21 -1.67629 0.00070 0.00000 0.02533 0.02506 -1.65123 D22 2.09320 0.00137 0.00000 0.04708 0.04772 2.14093 D23 1.18581 0.00222 0.00000 0.07093 0.06984 1.25565 D24 -1.23272 -0.00302 0.00000 -0.08260 -0.08160 -1.31432 D25 -2.14012 -0.00217 0.00000 -0.05874 -0.05948 -2.19960 D26 3.13466 0.00067 0.00000 0.00838 0.00785 -3.14068 D27 1.09520 0.00020 0.00000 0.00751 0.00762 1.10282 D28 -1.02437 0.00044 0.00000 0.01085 0.01080 -1.01357 D29 0.97066 0.00027 0.00000 0.00433 0.00448 0.97514 D30 -1.06881 -0.00019 0.00000 0.00346 0.00426 -1.06455 D31 3.09481 0.00004 0.00000 0.00680 0.00744 3.10225 D32 -1.03129 -0.00182 0.00000 -0.03344 -0.03369 -1.06499 D33 -3.10865 -0.00056 0.00000 -0.02840 -0.02818 -3.13683 D34 -2.50908 -0.00020 0.00000 -0.00362 -0.00458 -2.51366 D35 1.69675 0.00105 0.00000 0.00142 0.00093 1.69768 D36 1.40646 -0.00262 0.00000 -0.07104 -0.07073 1.33574 D37 -1.57542 0.00102 0.00000 0.00734 0.00792 -1.56751 D38 3.12519 -0.00023 0.00000 -0.00828 -0.00878 3.11640 D39 0.14330 0.00341 0.00000 0.07011 0.06986 0.21316 D40 -0.28372 -0.00616 0.00000 -0.13364 -0.13322 -0.41694 D41 3.01758 -0.00252 0.00000 -0.05525 -0.05457 2.96301 D42 -0.06665 -0.00021 0.00000 0.00141 0.00128 -0.06537 D43 -1.81415 -0.00320 0.00000 -0.06699 -0.06673 -1.88088 D44 1.60961 0.00213 0.00000 0.05908 0.05866 1.66827 D45 -1.38723 0.00354 0.00000 0.07407 0.07365 -1.31359 D46 -3.13473 0.00055 0.00000 0.00567 0.00564 -3.12910 D47 0.28903 0.00588 0.00000 0.13174 0.13103 0.42005 D48 1.59202 0.00009 0.00000 -0.00380 -0.00360 1.58841 D49 -0.15548 -0.00290 0.00000 -0.07219 -0.07161 -0.22709 D50 -3.01491 0.00244 0.00000 0.05387 0.05378 -2.96113 Item Value Threshold Converged? Maximum Force 0.007948 0.000450 NO RMS Force 0.002365 0.000300 NO Maximum Displacement 0.119171 0.001800 NO RMS Displacement 0.021609 0.001200 NO Predicted change in Energy=-7.793995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765809 0.924578 2.132146 2 1 0 2.314424 0.004622 2.224870 3 1 0 2.362768 1.816000 2.155646 4 6 0 0.434058 0.982179 2.493567 5 6 0 -0.292070 2.143465 2.353879 6 1 0 -0.087518 0.062474 2.693133 7 1 0 -1.331367 2.189747 2.621971 8 1 0 0.207251 3.085220 2.269405 9 6 0 -0.513561 2.195425 0.245516 10 1 0 -1.077178 3.108497 0.204167 11 1 0 -1.084713 1.289097 0.184322 12 6 0 0.826087 2.188992 -0.071405 13 6 0 1.570040 1.031886 0.005005 14 1 0 1.336028 3.132216 -0.164248 15 1 0 2.617648 1.042332 -0.234043 16 1 0 1.085360 0.077434 -0.069423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075125 0.000000 3 H 1.073101 1.813344 0.000000 4 C 1.381124 2.136257 2.128231 0.000000 5 C 2.402024 3.374182 2.682293 1.376721 0.000000 6 H 2.119611 2.447845 3.060661 1.075977 2.118362 7 H 3.381283 4.268987 3.742162 2.142763 1.074315 8 H 2.667643 3.732592 2.504020 2.127080 1.069280 9 C 3.220242 4.088394 3.473590 2.724644 2.120602 10 H 4.070526 5.021976 4.160775 3.470795 2.483735 11 H 3.471652 4.167475 4.006104 2.780913 2.462763 12 C 2.708775 3.501357 2.731349 2.861672 2.671020 13 C 2.138825 2.556791 2.422500 2.736032 3.196916 14 H 3.214312 4.055488 2.858063 3.535560 3.157419 15 H 2.517607 2.686082 2.524705 3.494501 4.046763 16 H 2.455111 2.603782 3.099244 2.794938 3.469610 6 7 8 9 10 6 H 0.000000 7 H 2.465261 0.000000 8 H 3.066501 1.814805 0.000000 9 C 3.274419 2.513241 2.325389 0.000000 10 H 4.056185 2.598940 2.432181 1.073813 0.000000 11 H 2.965322 2.610391 3.040197 1.073028 1.819524 12 C 3.605471 3.450925 2.581777 1.376640 2.131630 13 C 3.303527 4.075208 3.346772 2.398555 3.370422 14 H 4.428817 3.970675 2.683097 2.113401 2.441281 15 H 4.104437 5.006804 4.031210 3.371063 4.255914 16 H 3.001263 4.188799 3.909984 2.672382 3.733466 11 12 13 14 15 11 H 0.000000 12 C 2.127525 0.000000 13 C 2.673206 1.377752 0.000000 14 H 3.062446 1.076258 2.120093 0.000000 15 H 3.734086 2.133300 1.074585 2.452556 0.000000 16 H 2.498346 2.127418 1.073049 3.066516 1.818250 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 -1.135273 1.116691 -0.245288 2 1 0 -1.514486 2.007456 0.222290 3 1 0 -0.922248 1.206899 -1.293156 4 6 0 -1.409488 -0.125025 0.293647 5 6 0 -0.907787 -1.274359 -0.274409 6 1 0 -1.847020 -0.177174 1.275264 7 1 0 -1.108055 -2.241495 0.148311 8 1 0 -0.572911 -1.272631 -1.289896 9 6 0 1.131352 -1.108749 0.283655 10 1 0 1.460073 -2.018501 -0.182573 11 1 0 0.948951 -1.162837 1.339682 12 6 0 1.377633 0.107588 -0.312170 13 6 0 0.936897 1.281774 0.258128 14 1 0 1.720502 0.119300 -1.332285 15 1 0 1.125605 2.224060 -0.222727 16 1 0 0.749582 1.327406 1.313715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6040482 3.8859358 2.4333467 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 230.7496744498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_B_BERNY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999188 0.000437 0.002043 0.040230 Ang= 4.62 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=4724576. 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) = -231.613918485 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179708 0.000123235 -0.012185967 2 1 -0.000263163 0.000640043 0.000829825 3 1 0.000433468 -0.001239913 0.003721706 4 6 0.002668869 -0.000882857 0.012661254 5 6 -0.005790546 0.001180395 -0.016581457 6 1 -0.000365888 0.000590004 -0.001221825 7 1 0.001201702 -0.000320415 0.002887569 8 1 0.001228031 0.001930802 0.012406668 9 6 -0.000725418 0.000316248 0.012274750 10 1 -0.001038831 -0.000584418 -0.003181301 11 1 -0.000570431 0.001244919 -0.003280228 12 6 -0.002092923 -0.000813050 -0.017350000 13 6 0.005114077 -0.001349965 0.014551310 14 1 0.000410808 -0.000818176 0.000267153 15 1 -0.000916287 -0.000626956 -0.002040274 16 1 0.000526824 0.000610103 -0.003759183 ------------------------------------------------------------------- Cartesian Forces: Max 0.017350000 RMS 0.005694894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004738552 RMS 0.001338955 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 --- -0.03870 0.00613 0.01002 0.01409 0.01484 Eigenvalues --- 0.01517 0.01721 0.02277 0.02436 0.02623 Eigenvalues --- 0.02855 0.03206 0.03429 0.03665 0.04290 Eigenvalues --- 0.05205 0.06075 0.06252 0.06347 0.06883 Eigenvalues --- 0.07248 0.07668 0.08465 0.08819 0.09923 Eigenvalues --- 0.11647 0.14552 0.15632 0.28569 0.30333 Eigenvalues --- 0.34010 0.34035 0.34152 0.34209 0.34524 Eigenvalues --- 0.34671 0.34695 0.35007 0.41314 0.55085 Eigenvalues --- 0.56940 0.72433 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D22 D3 1 0.51669 -0.45457 -0.16718 0.16192 -0.15856 D39 D38 D46 D16 A15 1 0.15286 0.14633 0.14036 0.13616 -0.13329 RFO step: Lambda0=2.043749825D-06 Lambda=-7.23460399D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.02076950 RMS(Int)= 0.00118390 Iteration 2 RMS(Cart)= 0.00083180 RMS(Int)= 0.00075829 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00075829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03169 -0.00061 0.00000 0.00052 0.00052 2.03222 R2 2.02787 -0.00071 0.00000 0.00053 0.00053 2.02840 R3 2.60995 0.00238 0.00000 0.00748 0.00734 2.61729 R4 4.04179 -0.00232 0.00000 -0.11533 -0.11514 3.92665 R5 2.60163 0.00322 0.00000 0.01027 0.01029 2.61192 R6 2.03330 -0.00055 0.00000 -0.00077 -0.00077 2.03253 R7 2.03016 -0.00046 0.00000 0.00054 0.00054 2.03070 R8 2.02065 -0.00039 0.00000 0.00262 0.00335 2.02400 R9 4.00736 -0.00214 0.00000 -0.10493 -0.10470 3.90266 R10 4.39435 0.00085 0.00000 0.05623 0.05542 4.44977 R11 4.59616 0.00219 0.00000 0.10096 0.10144 4.69760 R12 4.87885 0.00474 0.00000 0.16175 0.16188 5.04073 R13 2.02921 -0.00024 0.00000 0.00092 0.00028 2.02950 R14 2.02773 -0.00056 0.00000 0.00050 0.00050 2.02823 R15 2.60147 0.00278 0.00000 0.00953 0.00925 2.61072 R16 2.60357 0.00350 0.00000 0.01137 0.01134 2.61492 R17 2.03383 -0.00055 0.00000 -0.00089 -0.00089 2.03294 R18 2.03067 -0.00045 0.00000 0.00084 0.00084 2.03151 R19 2.02777 -0.00052 0.00000 0.00062 0.00062 2.02839 A1 2.00981 -0.00036 0.00000 -0.01227 -0.01310 1.99671 A2 2.10036 -0.00035 0.00000 -0.01248 -0.01278 2.08758 A3 1.74712 0.00014 0.00000 0.00307 0.00311 1.75023 A4 2.08982 -0.00052 0.00000 -0.00577 -0.00747 2.08234 A5 1.60182 0.00190 0.00000 0.04845 0.04840 1.65022 A6 1.74153 0.00084 0.00000 0.02036 0.02055 1.76208 A7 2.11438 -0.00013 0.00000 -0.00670 -0.00811 2.10627 A8 2.07180 0.00040 0.00000 -0.00056 -0.00091 2.07089 A9 2.07619 -0.00061 0.00000 -0.00553 -0.00580 2.07039 A10 2.11912 -0.00021 0.00000 -0.01322 -0.01481 2.10432 A11 2.09976 -0.00046 0.00000 -0.01177 -0.01487 2.08489 A12 1.74836 0.00051 0.00000 0.01414 0.01432 1.76268 A13 2.01919 -0.00019 0.00000 -0.01252 -0.01589 2.00330 A14 1.71733 0.00064 0.00000 0.02483 0.02509 1.74242 A15 1.39886 -0.00127 0.00000 -0.06747 -0.06768 1.33118 A16 1.44831 -0.00114 0.00000 -0.07693 -0.07686 1.37145 A17 0.87633 -0.00024 0.00000 -0.02710 -0.02707 0.84926 A18 1.68498 0.00085 0.00000 0.03187 0.03161 1.71659 A19 1.66252 0.00082 0.00000 0.01675 0.01742 1.67994 A20 1.69827 0.00105 0.00000 0.04118 0.04107 1.73934 A21 2.13865 0.00065 0.00000 0.01228 0.01151 2.15017 A22 2.02265 -0.00033 0.00000 -0.01524 -0.01652 2.00612 A23 2.10120 -0.00022 0.00000 -0.00932 -0.01104 2.09016 A24 2.09544 -0.00049 0.00000 -0.00970 -0.01127 2.08417 A25 1.95055 -0.00103 0.00000 -0.04400 -0.04449 1.90606 A26 1.45811 0.00083 0.00000 0.02120 0.02155 1.47967 A27 2.11370 0.00015 0.00000 -0.00808 -0.00959 2.10411 A28 2.06785 0.00025 0.00000 0.00165 0.00139 2.06925 A29 2.07713 -0.00082 0.00000 -0.00703 -0.00720 2.06993 A30 1.71805 0.00074 0.00000 0.03093 0.03099 1.74904 A31 1.70368 0.00098 0.00000 0.03029 0.03022 1.73390 A32 1.63654 0.00084 0.00000 0.02515 0.02561 1.66216 A33 2.10124 0.00000 0.00000 -0.00978 -0.01104 2.09020 A34 2.09357 -0.00064 0.00000 -0.01059 -0.01220 2.08137 A35 2.01924 -0.00038 0.00000 -0.01373 -0.01511 2.00412 D1 -3.11618 0.00026 0.00000 0.01094 0.01108 -3.10509 D2 -0.19467 -0.00164 0.00000 -0.05642 -0.05631 -0.25097 D3 0.47279 0.00347 0.00000 0.09158 0.09133 0.56411 D4 -2.88889 0.00157 0.00000 0.02422 0.02394 -2.86495 D5 -1.23317 0.00086 0.00000 0.02371 0.02370 -1.20947 D6 1.68835 -0.00104 0.00000 -0.04365 -0.04369 1.64465 D7 3.10598 -0.00040 0.00000 -0.00373 -0.00406 3.10192 D8 -1.04092 0.00005 0.00000 0.00179 0.00182 -1.03910 D9 0.99348 -0.00005 0.00000 -0.00336 -0.00350 0.98997 D10 -1.15361 -0.00035 0.00000 -0.00557 -0.00609 -1.15969 D11 0.98268 0.00010 0.00000 -0.00006 -0.00020 0.98247 D12 3.01707 0.00000 0.00000 -0.00520 -0.00553 3.01154 D13 0.95114 -0.00035 0.00000 0.00192 0.00168 0.95283 D14 3.08743 0.00010 0.00000 0.00743 0.00756 3.09499 D15 -1.16136 0.00000 0.00000 0.00229 0.00224 -1.15912 D16 3.12791 -0.00005 0.00000 -0.00127 -0.00149 3.12642 D17 -0.34554 -0.00318 0.00000 -0.13746 -0.13727 -0.48280 D18 1.26974 -0.00111 0.00000 -0.03665 -0.03648 1.23326 D19 0.20694 0.00173 0.00000 0.06564 0.06528 0.27222 D20 3.01668 -0.00140 0.00000 -0.07054 -0.07050 2.94618 D21 -1.65123 0.00067 0.00000 0.03026 0.03029 -1.62094 D22 2.14093 0.00124 0.00000 0.05420 0.05474 2.19567 D23 1.25565 0.00133 0.00000 0.07105 0.06938 1.32503 D24 -1.31432 -0.00171 0.00000 -0.07466 -0.07332 -1.38764 D25 -2.19960 -0.00163 0.00000 -0.05781 -0.05868 -2.25827 D26 -3.14068 0.00036 0.00000 0.00978 0.00910 -3.13158 D27 1.10282 0.00042 0.00000 0.01724 0.01696 1.11978 D28 -1.01357 0.00055 0.00000 0.01610 0.01592 -0.99764 D29 0.97514 0.00023 0.00000 0.01167 0.01192 0.98706 D30 -1.06455 0.00029 0.00000 0.01913 0.01978 -1.04477 D31 3.10225 0.00042 0.00000 0.01799 0.01874 3.12100 D32 -1.06499 -0.00103 0.00000 -0.03486 -0.03501 -1.10000 D33 -3.13683 -0.00038 0.00000 -0.03166 -0.03139 3.11496 D34 -2.51366 -0.00031 0.00000 -0.01102 -0.01187 -2.52553 D35 1.69768 0.00034 0.00000 -0.00782 -0.00825 1.68943 D36 1.33574 -0.00191 0.00000 -0.06660 -0.06627 1.26947 D37 -1.56751 0.00023 0.00000 -0.00127 -0.00083 -1.56833 D38 3.11640 -0.00030 0.00000 -0.00533 -0.00583 3.11058 D39 0.21316 0.00184 0.00000 0.06000 0.05961 0.27277 D40 -0.41694 -0.00341 0.00000 -0.10926 -0.10906 -0.52599 D41 2.96301 -0.00127 0.00000 -0.04393 -0.04362 2.91939 D42 -0.06537 -0.00005 0.00000 0.00122 0.00077 -0.06461 D43 -1.88088 -0.00170 0.00000 -0.05196 -0.05196 -1.93284 D44 1.66827 0.00124 0.00000 0.04711 0.04659 1.71486 D45 -1.31359 0.00201 0.00000 0.06267 0.06237 -1.25122 D46 -3.12910 0.00036 0.00000 0.00949 0.00965 -3.11945 D47 0.42005 0.00330 0.00000 0.10857 0.10819 0.52825 D48 1.58841 0.00001 0.00000 -0.00184 -0.00194 1.58647 D49 -0.22709 -0.00165 0.00000 -0.05502 -0.05467 -0.28176 D50 -2.96113 0.00129 0.00000 0.04405 0.04388 -2.91725 Item Value Threshold Converged? Maximum Force 0.004739 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.125794 0.001800 NO RMS Displacement 0.020736 0.001200 NO Predicted change in Energy=-4.115867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.763991 0.935064 2.103948 2 1 0 2.311653 0.015288 2.206750 3 1 0 2.366996 1.820356 2.173180 4 6 0 0.435518 0.987534 2.492097 5 6 0 -0.301380 2.145587 2.329972 6 1 0 -0.087601 0.064130 2.666793 7 1 0 -1.335824 2.180068 2.618935 8 1 0 0.198233 3.092958 2.335972 9 6 0 -0.507106 2.197161 0.275695 10 1 0 -1.070149 3.108401 0.198106 11 1 0 -1.087547 1.298094 0.193715 12 6 0 0.824753 2.180733 -0.091074 13 6 0 1.575389 1.025303 0.036600 14 1 0 1.338865 3.119021 -0.203428 15 1 0 2.615916 1.032398 -0.233474 16 1 0 1.091357 0.072069 -0.059277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075402 0.000000 3 H 1.073382 1.806227 0.000000 4 C 1.385010 2.132268 2.127418 0.000000 5 C 2.404622 3.373618 2.692692 1.382168 0.000000 6 H 2.122196 2.443450 3.058272 1.075569 2.119343 7 H 3.379956 4.261485 3.746861 2.139130 1.074600 8 H 2.676179 3.735678 2.519832 2.124497 1.071055 9 C 3.176992 4.054003 3.464519 2.695213 2.065197 10 H 4.048207 5.003857 4.168207 3.468069 2.462290 11 H 3.451383 4.153607 4.015583 2.774658 2.428970 12 C 2.692950 3.489988 2.763193 2.871933 2.670370 13 C 2.077894 2.504349 2.413240 2.707434 3.168099 14 H 3.205368 4.048263 2.896869 3.553185 3.171134 15 H 2.489737 2.661161 2.544567 3.490685 4.039933 16 H 2.424199 2.574340 3.109281 2.788855 3.456545 6 7 8 9 10 6 H 0.000000 7 H 2.457141 0.000000 8 H 3.060219 1.807420 0.000000 9 C 3.231587 2.485526 2.354718 0.000000 10 H 4.040718 2.606300 2.485861 1.073963 0.000000 11 H 2.939161 2.592530 3.076367 1.073292 1.810396 12 C 3.594194 3.465868 2.667440 1.381534 2.129518 13 C 3.256886 4.059199 3.385095 2.401501 3.371091 14 H 4.427791 4.000166 2.783932 2.118253 2.442272 15 H 4.081433 5.006958 4.085725 3.371823 4.252426 16 H 2.970095 4.184219 3.957355 2.680169 3.735996 11 12 13 14 15 11 H 0.000000 12 C 2.125334 0.000000 13 C 2.681478 1.383754 0.000000 14 H 3.059571 1.075788 2.120664 0.000000 15 H 3.737475 2.132421 1.075029 2.446581 0.000000 16 H 2.512919 2.125689 1.073375 3.060385 1.810210 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 -1.058179 1.160715 -0.248649 2 1 0 -1.410179 2.064385 0.216072 3 1 0 -0.885155 1.243478 -1.304756 4 6 0 -1.412551 -0.066728 0.286193 5 6 0 -0.937746 -1.240816 -0.267401 6 1 0 -1.830920 -0.096325 1.276617 7 1 0 -1.202654 -2.191641 0.157476 8 1 0 -0.686576 -1.268514 -1.308221 9 6 0 1.053248 -1.154786 0.274426 10 1 0 1.378717 -2.071155 -0.181351 11 1 0 0.888646 -1.209601 1.333603 12 6 0 1.396884 0.055137 -0.297095 13 6 0 0.955888 1.244665 0.255464 14 1 0 1.759377 0.060991 -1.309954 15 1 0 1.213957 2.177971 -0.211470 16 1 0 0.789522 1.301289 1.314355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6055583 3.9633660 2.4576711 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 231.3899809005 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_B_BERNY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.000185 0.002106 0.020575 Ang= 2.37 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=4724592. 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) = -231.617963135 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183439 -0.000678633 -0.005782142 2 1 -0.000020506 0.000169824 0.000444885 3 1 0.000184499 -0.000327244 0.001171497 4 6 0.001257791 -0.000511069 0.006221889 5 6 -0.002285804 0.001340020 -0.008282696 6 1 -0.000131649 0.000044013 -0.000770326 7 1 0.000243337 -0.000611210 0.001256168 8 1 0.000444614 0.001223560 0.006427674 9 6 -0.001101332 0.000719952 0.005997610 10 1 -0.000992680 0.000193617 -0.001793163 11 1 -0.000514734 0.000530401 -0.001362677 12 6 0.000232367 -0.001584052 -0.008094031 13 6 0.002309801 0.000044533 0.007010990 14 1 0.000013410 -0.000182205 -0.000024886 15 1 -0.000250545 -0.000365637 -0.000758336 16 1 0.000427993 -0.000005870 -0.001662455 ------------------------------------------------------------------- Cartesian Forces: Max 0.008282696 RMS 0.002769417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002500904 RMS 0.000712619 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 --- -0.03845 0.00615 0.01028 0.01392 0.01490 Eigenvalues --- 0.01561 0.01731 0.02249 0.02417 0.02601 Eigenvalues --- 0.02835 0.03157 0.03398 0.03638 0.04260 Eigenvalues --- 0.05144 0.05989 0.06206 0.06328 0.06815 Eigenvalues --- 0.07191 0.07584 0.08398 0.08735 0.09766 Eigenvalues --- 0.11479 0.14275 0.15387 0.28345 0.30174 Eigenvalues --- 0.34009 0.34029 0.34146 0.34208 0.34520 Eigenvalues --- 0.34669 0.34689 0.35006 0.41179 0.54988 Eigenvalues --- 0.56802 0.72431 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D22 D3 1 -0.51724 0.45645 0.17043 -0.16221 0.15574 D39 D38 D46 D16 A15 1 -0.15027 -0.14417 -0.13843 -0.13377 0.13237 RFO step: Lambda0=8.135758935D-09 Lambda=-2.35523236D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02109953 RMS(Int)= 0.00094314 Iteration 2 RMS(Cart)= 0.00068046 RMS(Int)= 0.00054306 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00054306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03222 -0.00011 0.00000 0.00119 0.00119 2.03341 R2 2.02840 -0.00009 0.00000 0.00140 0.00140 2.02979 R3 2.61729 0.00141 0.00000 0.00715 0.00708 2.62437 R4 3.92665 -0.00169 0.00000 -0.10339 -0.10312 3.82353 R5 2.61192 0.00232 0.00000 0.01028 0.01034 2.62226 R6 2.03253 -0.00010 0.00000 0.00026 0.00026 2.03279 R7 2.03070 0.00008 0.00000 0.00221 0.00221 2.03291 R8 2.02400 0.00012 0.00000 0.00433 0.00505 2.02905 R9 3.90266 -0.00129 0.00000 -0.08539 -0.08507 3.81759 R10 4.44977 0.00040 0.00000 0.05624 0.05544 4.50521 R11 4.69760 0.00136 0.00000 0.10022 0.10070 4.79829 R12 5.04073 0.00250 0.00000 0.15941 0.15929 5.20003 R13 2.02950 0.00033 0.00000 0.00303 0.00256 2.03205 R14 2.02823 -0.00006 0.00000 0.00150 0.00150 2.02973 R15 2.61072 0.00248 0.00000 0.01097 0.01074 2.62146 R16 2.61492 0.00179 0.00000 0.00895 0.00889 2.62380 R17 2.03294 -0.00015 0.00000 0.00008 0.00008 2.03303 R18 2.03151 -0.00005 0.00000 0.00152 0.00152 2.03303 R19 2.02839 -0.00004 0.00000 0.00141 0.00141 2.02980 A1 1.99671 -0.00013 0.00000 -0.01044 -0.01088 1.98583 A2 2.08758 -0.00009 0.00000 -0.01033 -0.01046 2.07712 A3 1.75023 0.00015 0.00000 0.00431 0.00429 1.75452 A4 2.08234 -0.00032 0.00000 -0.00518 -0.00608 2.07626 A5 1.65022 0.00052 0.00000 0.03281 0.03280 1.68303 A6 1.76208 0.00038 0.00000 0.01470 0.01486 1.77694 A7 2.10627 -0.00004 0.00000 -0.00460 -0.00558 2.10070 A8 2.07089 -0.00006 0.00000 -0.00516 -0.00557 2.06532 A9 2.07039 -0.00014 0.00000 -0.00555 -0.00588 2.06451 A10 2.10432 -0.00024 0.00000 -0.01984 -0.02081 2.08351 A11 2.08489 -0.00012 0.00000 -0.00991 -0.01198 2.07291 A12 1.76268 0.00038 0.00000 0.01354 0.01354 1.77622 A13 2.00330 -0.00024 0.00000 -0.01421 -0.01671 1.98659 A14 1.74242 0.00011 0.00000 0.01373 0.01389 1.75632 A15 1.33118 -0.00059 0.00000 -0.05495 -0.05527 1.27590 A16 1.37145 -0.00074 0.00000 -0.07531 -0.07517 1.29628 A17 0.84926 0.00021 0.00000 -0.02496 -0.02484 0.82443 A18 1.71659 0.00063 0.00000 0.03440 0.03424 1.75083 A19 1.67994 0.00032 0.00000 0.00669 0.00723 1.68718 A20 1.73934 0.00018 0.00000 0.03243 0.03219 1.77153 A21 2.15017 0.00027 0.00000 -0.00127 -0.00207 2.14810 A22 2.00612 -0.00028 0.00000 -0.01711 -0.01792 1.98821 A23 2.09016 0.00005 0.00000 -0.01032 -0.01163 2.07853 A24 2.08417 -0.00032 0.00000 -0.00790 -0.00876 2.07541 A25 1.90606 -0.00035 0.00000 -0.03635 -0.03649 1.86957 A26 1.47967 0.00032 0.00000 0.02449 0.02473 1.50440 A27 2.10411 0.00027 0.00000 -0.00364 -0.00468 2.09943 A28 2.06925 -0.00018 0.00000 -0.00409 -0.00415 2.06510 A29 2.06993 -0.00033 0.00000 -0.00506 -0.00507 2.06487 A30 1.74904 0.00052 0.00000 0.02697 0.02687 1.77591 A31 1.73390 0.00030 0.00000 0.02123 0.02123 1.75513 A32 1.66216 0.00026 0.00000 0.01956 0.01991 1.68206 A33 2.09020 0.00000 0.00000 -0.01047 -0.01119 2.07901 A34 2.08137 -0.00026 0.00000 -0.00725 -0.00829 2.07308 A35 2.00412 -0.00027 0.00000 -0.01543 -0.01623 1.98789 D1 -3.10509 0.00012 0.00000 0.00605 0.00609 -3.09900 D2 -0.25097 -0.00080 0.00000 -0.05514 -0.05509 -0.30606 D3 0.56411 0.00128 0.00000 0.06338 0.06320 0.62732 D4 -2.86495 0.00036 0.00000 0.00219 0.00202 -2.86293 D5 -1.20947 0.00053 0.00000 0.01698 0.01692 -1.19255 D6 1.64465 -0.00039 0.00000 -0.04421 -0.04426 1.60039 D7 3.10192 -0.00018 0.00000 -0.00151 -0.00169 3.10023 D8 -1.03910 0.00007 0.00000 0.00255 0.00260 -1.03650 D9 0.98997 -0.00009 0.00000 -0.00497 -0.00510 0.98488 D10 -1.15969 -0.00016 0.00000 -0.00364 -0.00392 -1.16361 D11 0.98247 0.00010 0.00000 0.00042 0.00038 0.98285 D12 3.01154 -0.00007 0.00000 -0.00710 -0.00732 3.00422 D13 0.95283 -0.00028 0.00000 0.00304 0.00284 0.95567 D14 3.09499 -0.00002 0.00000 0.00710 0.00714 3.10213 D15 -1.15912 -0.00018 0.00000 -0.00043 -0.00056 -1.15968 D16 3.12642 -0.00013 0.00000 -0.01337 -0.01379 3.11263 D17 -0.48280 -0.00162 0.00000 -0.12366 -0.12360 -0.60641 D18 1.23326 -0.00043 0.00000 -0.03158 -0.03145 1.20181 D19 0.27222 0.00078 0.00000 0.04774 0.04731 0.31953 D20 2.94618 -0.00071 0.00000 -0.06254 -0.06250 2.88368 D21 -1.62094 0.00048 0.00000 0.02953 0.02965 -1.59129 D22 2.19567 0.00081 0.00000 0.04642 0.04672 2.24238 D23 1.32503 0.00045 0.00000 0.05771 0.05634 1.38137 D24 -1.38764 -0.00060 0.00000 -0.05929 -0.05842 -1.44606 D25 -2.25827 -0.00096 0.00000 -0.04800 -0.04880 -2.30707 D26 -3.13158 0.00019 0.00000 0.01543 0.01477 -3.11681 D27 1.11978 0.00028 0.00000 0.02487 0.02450 1.14428 D28 -0.99764 0.00048 0.00000 0.02380 0.02366 -0.97398 D29 0.98706 0.00028 0.00000 0.02731 0.02744 1.01450 D30 -1.04477 0.00037 0.00000 0.03674 0.03717 -1.00760 D31 3.12100 0.00057 0.00000 0.03567 0.03633 -3.12586 D32 -1.10000 -0.00041 0.00000 -0.02342 -0.02357 -1.12357 D33 3.11496 -0.00014 0.00000 -0.02344 -0.02316 3.09180 D34 -2.52553 -0.00024 0.00000 -0.01672 -0.01744 -2.54297 D35 1.68943 0.00002 0.00000 -0.01675 -0.01704 1.67240 D36 1.26947 -0.00106 0.00000 -0.06104 -0.06086 1.20861 D37 -1.56833 -0.00011 0.00000 -0.01277 -0.01250 -1.58084 D38 3.11058 -0.00017 0.00000 -0.00247 -0.00300 3.10758 D39 0.27277 0.00078 0.00000 0.04581 0.04536 0.31814 D40 -0.52599 -0.00145 0.00000 -0.08660 -0.08655 -0.61255 D41 2.91939 -0.00051 0.00000 -0.03833 -0.03819 2.88120 D42 -0.06461 -0.00001 0.00000 -0.00469 -0.00515 -0.06976 D43 -1.93284 -0.00072 0.00000 -0.04414 -0.04421 -1.97705 D44 1.71486 0.00053 0.00000 0.03278 0.03233 1.74719 D45 -1.25122 0.00097 0.00000 0.05005 0.04992 -1.20130 D46 -3.11945 0.00026 0.00000 0.01060 0.01086 -3.10859 D47 0.52825 0.00151 0.00000 0.08753 0.08740 0.61564 D48 1.58647 0.00004 0.00000 0.00193 0.00172 1.58819 D49 -0.28176 -0.00066 0.00000 -0.03753 -0.03734 -0.31910 D50 -2.91725 0.00059 0.00000 0.03940 0.03920 -2.87805 Item Value Threshold Converged? Maximum Force 0.002501 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.126044 0.001800 NO RMS Displacement 0.021054 0.001200 NO Predicted change in Energy=-1.364161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765455 0.944648 2.079813 2 1 0 2.313632 0.025696 2.193274 3 1 0 2.372273 1.825673 2.176254 4 6 0 0.439624 0.993061 2.490262 5 6 0 -0.308440 2.147932 2.310767 6 1 0 -0.083372 0.064705 2.637804 7 1 0 -1.341673 2.159247 2.610068 8 1 0 0.180158 3.099625 2.402672 9 6 0 -0.502097 2.205210 0.300704 10 1 0 -1.059744 3.117562 0.186913 11 1 0 -1.097741 1.316299 0.207412 12 6 0 0.823684 2.169897 -0.106018 13 6 0 1.578627 1.017452 0.066450 14 1 0 1.341205 3.103380 -0.240919 15 1 0 2.613483 1.020621 -0.227630 16 1 0 1.097990 0.063158 -0.043316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076032 0.000000 3 H 1.074120 1.801012 0.000000 4 C 1.388755 2.129766 2.127669 0.000000 5 C 2.408790 3.375344 2.703362 1.387640 0.000000 6 H 2.122219 2.438188 3.056834 1.075704 2.120718 7 H 3.377968 4.252883 3.754047 2.132455 1.075770 8 H 2.694685 3.747612 2.545504 2.124289 1.073729 9 C 3.145797 4.032422 3.453077 2.674006 2.020182 10 H 4.035638 4.996477 4.171954 3.473762 2.452631 11 H 3.441207 4.152923 4.022040 2.771169 2.395561 12 C 2.676944 3.479122 2.779458 2.876302 2.668902 13 C 2.023323 2.459104 2.394654 2.678206 3.142604 14 H 3.197798 4.042654 2.922048 3.567302 3.185170 15 H 2.459516 2.634495 2.546557 3.480426 4.031368 16 H 2.393786 2.545883 3.107531 2.777982 3.444711 6 7 8 9 10 6 H 0.000000 7 H 2.443603 0.000000 8 H 3.055401 1.800915 0.000000 9 C 3.196737 2.457674 2.384055 0.000000 10 H 4.034861 2.620980 2.539147 1.075316 0.000000 11 H 2.915860 2.557894 3.103618 1.074085 1.801780 12 C 3.575353 3.473617 2.751735 1.387215 2.128656 13 C 3.206529 4.037554 3.427694 2.407292 3.374310 14 H 4.421540 4.027077 2.887320 2.120808 2.438810 15 H 4.049385 4.999227 4.142683 3.374793 4.249895 16 H 2.929851 4.169652 4.005672 2.695740 3.746759 11 12 13 14 15 11 H 0.000000 12 C 2.125734 0.000000 13 C 2.696688 1.388457 0.000000 14 H 3.056651 1.075833 2.121777 0.000000 15 H 3.748316 2.130495 1.075835 2.440647 0.000000 16 H 2.540564 2.125447 1.074122 3.056329 1.802061 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 -0.999878 1.188741 -0.253178 2 1 0 -1.337078 2.101136 0.206904 3 1 0 -0.850568 1.268026 -1.313911 4 6 0 -1.411684 -0.026101 0.278999 5 6 0 -0.953551 -1.219591 -0.260667 6 1 0 -1.807041 -0.037498 1.279350 7 1 0 -1.261506 -2.150995 0.180844 8 1 0 -0.783974 -1.276601 -1.319387 9 6 0 0.997453 -1.186311 0.262411 10 1 0 1.333053 -2.103594 -0.187333 11 1 0 0.843288 -1.252429 1.323316 12 6 0 1.409074 0.021619 -0.281500 13 6 0 0.958502 1.220652 0.254334 14 1 0 1.793448 0.024329 -1.286320 15 1 0 1.265224 2.145736 -0.201256 16 1 0 0.805658 1.287844 1.315399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6009516 4.0359244 2.4772401 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 231.9262759447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_B_BERNY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.000245 0.001771 0.013653 Ang= 1.58 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=4724649. 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) = -231.619281929 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469533 -0.000739595 -0.000446659 2 1 0.000008470 0.000021341 0.000100669 3 1 -0.000113345 0.000139455 -0.000105891 4 6 0.000259960 -0.000502676 0.000872443 5 6 -0.000653988 0.001072874 -0.000381100 6 1 0.000033637 -0.000081947 -0.000103084 7 1 -0.000070537 -0.000398417 0.000017045 8 1 -0.000031550 0.000348260 0.000807025 9 6 -0.001125673 0.000553501 0.000589643 10 1 -0.000344146 0.000345236 -0.000159681 11 1 -0.000097777 0.000025317 -0.000112080 12 6 0.000862640 -0.000430934 -0.001208015 13 6 0.000659253 -0.000171125 0.000379555 14 1 -0.000064047 -0.000048516 -0.000177314 15 1 0.000085006 -0.000014811 0.000082615 16 1 0.000122565 -0.000117962 -0.000155171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001208015 RMS 0.000458529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001410162 RMS 0.000249633 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 --- -0.03820 0.00609 0.01029 0.01375 0.01488 Eigenvalues --- 0.01632 0.01756 0.02221 0.02398 0.02578 Eigenvalues --- 0.02820 0.03101 0.03373 0.03609 0.04231 Eigenvalues --- 0.05079 0.05884 0.06171 0.06309 0.06751 Eigenvalues --- 0.07133 0.07504 0.08326 0.08663 0.09591 Eigenvalues --- 0.11301 0.13967 0.15148 0.28042 0.29996 Eigenvalues --- 0.34008 0.34022 0.34139 0.34206 0.34517 Eigenvalues --- 0.34666 0.34684 0.35004 0.41026 0.54892 Eigenvalues --- 0.56646 0.72420 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D22 D3 1 -0.51775 0.45734 0.17393 -0.16243 0.15351 D39 D38 D46 A15 D16 1 -0.14781 -0.14199 -0.13654 0.13146 -0.13139 RFO step: Lambda0=1.227491290D-07 Lambda=-7.05318559D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00626537 RMS(Int)= 0.00003912 Iteration 2 RMS(Cart)= 0.00003067 RMS(Int)= 0.00001480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 0.00000 0.00000 0.00005 0.00005 2.03345 R2 2.02979 0.00004 0.00000 0.00026 0.00026 2.03005 R3 2.62437 0.00060 0.00000 0.00133 0.00133 2.62570 R4 3.82353 -0.00004 0.00000 -0.00605 -0.00604 3.81749 R5 2.62226 0.00126 0.00000 0.00292 0.00293 2.62519 R6 2.03279 0.00004 0.00000 0.00032 0.00032 2.03311 R7 2.03291 0.00007 0.00000 0.00057 0.00057 2.03348 R8 2.02905 0.00013 0.00000 0.00055 0.00058 2.02963 R9 3.81759 0.00007 0.00000 -0.00371 -0.00371 3.81389 R10 4.50521 0.00004 0.00000 0.01139 0.01137 4.51658 R11 4.79829 0.00023 0.00000 0.01148 0.01151 4.80980 R12 5.20003 0.00066 0.00000 0.04013 0.04010 5.24012 R13 2.03205 0.00030 0.00000 0.00146 0.00146 2.03351 R14 2.02973 0.00004 0.00000 0.00038 0.00038 2.03010 R15 2.62146 0.00141 0.00000 0.00388 0.00390 2.62536 R16 2.62380 0.00086 0.00000 0.00141 0.00141 2.62521 R17 2.03303 -0.00005 0.00000 0.00010 0.00010 2.03313 R18 2.03303 0.00006 0.00000 0.00041 0.00041 2.03344 R19 2.02980 0.00007 0.00000 0.00039 0.00039 2.03018 A1 1.98583 0.00007 0.00000 -0.00002 -0.00002 1.98580 A2 2.07712 0.00004 0.00000 -0.00087 -0.00087 2.07625 A3 1.75452 0.00007 0.00000 0.00178 0.00177 1.75630 A4 2.07626 -0.00014 0.00000 -0.00082 -0.00082 2.07544 A5 1.68303 -0.00018 0.00000 0.00086 0.00087 1.68389 A6 1.77694 0.00015 0.00000 0.00048 0.00048 1.77742 A7 2.10070 0.00002 0.00000 0.00230 0.00230 2.10300 A8 2.06532 -0.00012 0.00000 -0.00243 -0.00244 2.06288 A9 2.06451 0.00006 0.00000 -0.00193 -0.00194 2.06257 A10 2.08351 -0.00010 0.00000 -0.00649 -0.00649 2.07702 A11 2.07291 0.00004 0.00000 0.00208 0.00208 2.07500 A12 1.77622 0.00016 0.00000 0.00134 0.00131 1.77753 A13 1.98659 0.00004 0.00000 -0.00055 -0.00058 1.98601 A14 1.75632 -0.00007 0.00000 -0.00028 -0.00028 1.75604 A15 1.27590 0.00010 0.00000 -0.00227 -0.00230 1.27360 A16 1.29628 0.00003 0.00000 -0.01321 -0.01320 1.28307 A17 0.82443 0.00030 0.00000 -0.00436 -0.00436 0.82007 A18 1.75083 0.00012 0.00000 0.00512 0.00510 1.75593 A19 1.68718 0.00002 0.00000 -0.00277 -0.00274 1.68443 A20 1.77153 -0.00017 0.00000 0.00568 0.00567 1.77719 A21 2.14810 0.00004 0.00000 -0.00531 -0.00535 2.14275 A22 1.98821 -0.00005 0.00000 -0.00232 -0.00233 1.98588 A23 2.07853 0.00021 0.00000 -0.00135 -0.00137 2.07716 A24 2.07541 -0.00014 0.00000 -0.00092 -0.00093 2.07448 A25 1.86957 0.00011 0.00000 -0.00236 -0.00235 1.86722 A26 1.50440 0.00003 0.00000 0.00891 0.00892 1.51331 A27 2.09943 0.00028 0.00000 0.00232 0.00229 2.10173 A28 2.06510 -0.00020 0.00000 -0.00176 -0.00174 2.06336 A29 2.06487 -0.00009 0.00000 -0.00124 -0.00124 2.06363 A30 1.77591 0.00005 0.00000 0.00176 0.00174 1.77765 A31 1.75513 -0.00001 0.00000 0.00042 0.00042 1.75555 A32 1.68206 -0.00003 0.00000 0.00110 0.00111 1.68317 A33 2.07901 0.00003 0.00000 -0.00128 -0.00128 2.07773 A34 2.07308 0.00002 0.00000 0.00142 0.00141 2.07449 A35 1.98789 -0.00006 0.00000 -0.00198 -0.00198 1.98591 D1 -3.09900 -0.00004 0.00000 -0.00310 -0.00310 -3.10210 D2 -0.30606 -0.00012 0.00000 -0.01006 -0.01006 -0.31612 D3 0.62732 -0.00001 0.00000 0.00005 0.00005 0.62737 D4 -2.86293 -0.00009 0.00000 -0.00691 -0.00691 -2.86984 D5 -1.19255 0.00016 0.00000 -0.00098 -0.00099 -1.19354 D6 1.60039 0.00008 0.00000 -0.00794 -0.00795 1.59244 D7 3.10023 -0.00001 0.00000 0.00263 0.00263 3.10286 D8 -1.03650 0.00003 0.00000 0.00203 0.00203 -1.03447 D9 0.98488 -0.00003 0.00000 0.00035 0.00035 0.98522 D10 -1.16361 0.00002 0.00000 0.00322 0.00322 -1.16039 D11 0.98285 0.00007 0.00000 0.00261 0.00261 0.98546 D12 3.00422 0.00000 0.00000 0.00093 0.00093 3.00515 D13 0.95567 -0.00014 0.00000 0.00275 0.00275 0.95842 D14 3.10213 -0.00009 0.00000 0.00215 0.00214 3.10427 D15 -1.15968 -0.00016 0.00000 0.00046 0.00046 -1.15922 D16 3.11263 -0.00009 0.00000 -0.00816 -0.00818 3.10445 D17 -0.60641 -0.00012 0.00000 -0.01759 -0.01760 -0.62401 D18 1.20181 -0.00007 0.00000 -0.00599 -0.00600 1.19581 D19 0.31953 0.00002 0.00000 -0.00111 -0.00112 0.31841 D20 2.88368 -0.00001 0.00000 -0.01053 -0.01054 2.87314 D21 -1.59129 0.00004 0.00000 0.00107 0.00106 -1.59023 D22 2.24238 0.00015 0.00000 0.00294 0.00292 2.24530 D23 1.38137 -0.00014 0.00000 0.00518 0.00520 1.38657 D24 -1.44606 0.00008 0.00000 -0.00794 -0.00797 -1.45403 D25 -2.30707 -0.00021 0.00000 -0.00570 -0.00569 -2.31276 D26 -3.11681 0.00006 0.00000 0.00904 0.00902 -3.10779 D27 1.14428 0.00008 0.00000 0.01106 0.01105 1.15532 D28 -0.97398 0.00026 0.00000 0.01140 0.01140 -0.96258 D29 1.01450 0.00013 0.00000 0.01569 0.01568 1.03018 D30 -1.00760 0.00015 0.00000 0.01770 0.01771 -0.98989 D31 -3.12586 0.00034 0.00000 0.01804 0.01806 -3.10780 D32 -1.12357 -0.00002 0.00000 0.00385 0.00386 -1.11971 D33 3.09180 0.00006 0.00000 0.00256 0.00257 3.09437 D34 -2.54297 -0.00008 0.00000 -0.00546 -0.00549 -2.54846 D35 1.67240 0.00000 0.00000 -0.00675 -0.00677 1.66562 D36 1.20861 -0.00022 0.00000 -0.01114 -0.01114 1.19746 D37 -1.58084 -0.00014 0.00000 -0.00874 -0.00873 -1.58957 D38 3.10758 -0.00010 0.00000 -0.00174 -0.00177 3.10581 D39 0.31814 -0.00002 0.00000 0.00065 0.00064 0.31877 D40 -0.61255 -0.00009 0.00000 -0.01104 -0.01106 -0.62361 D41 2.88120 -0.00001 0.00000 -0.00865 -0.00865 2.87255 D42 -0.06976 0.00002 0.00000 -0.00552 -0.00554 -0.07529 D43 -1.97705 -0.00001 0.00000 -0.00666 -0.00667 -1.98372 D44 1.74719 0.00001 0.00000 -0.00262 -0.00263 1.74456 D45 -1.20130 0.00018 0.00000 0.00581 0.00581 -1.19549 D46 -3.10859 0.00015 0.00000 0.00467 0.00468 -3.10391 D47 0.61564 0.00018 0.00000 0.00871 0.00872 0.62436 D48 1.58819 0.00008 0.00000 0.00331 0.00330 1.59149 D49 -0.31910 0.00005 0.00000 0.00217 0.00217 -0.31693 D50 -2.87805 0.00008 0.00000 0.00622 0.00621 -2.87184 Item Value Threshold Converged? Maximum Force 0.001410 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.027386 0.001800 NO RMS Displacement 0.006270 0.001200 NO Predicted change in Energy=-3.539331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767626 0.946527 2.078040 2 1 0 2.317208 0.028851 2.195201 3 1 0 2.372924 1.828981 2.172485 4 6 0 0.441702 0.994034 2.490671 5 6 0 -0.311401 2.147552 2.311571 6 1 0 -0.079816 0.063929 2.633586 7 1 0 -1.345710 2.146727 2.608436 8 1 0 0.168883 3.102395 2.417164 9 6 0 -0.501137 2.210762 0.303282 10 1 0 -1.054423 3.126141 0.185306 11 1 0 -1.102872 1.325734 0.209857 12 6 0 0.824683 2.166838 -0.109480 13 6 0 1.578764 1.013675 0.067880 14 1 0 1.344426 3.098077 -0.251558 15 1 0 2.613357 1.015368 -0.227923 16 1 0 1.098851 0.058573 -0.040008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076056 0.000000 3 H 1.074258 1.801135 0.000000 4 C 1.389458 2.129883 2.127909 0.000000 5 C 2.412333 3.378169 2.706739 1.389189 0.000000 6 H 2.121474 2.437034 3.056789 1.075873 2.121041 7 H 3.378559 4.251251 3.757560 2.130120 1.076069 8 H 2.705318 3.756493 2.557195 2.127209 1.074033 9 C 3.145686 4.035240 3.449623 2.674704 2.018221 10 H 4.036969 5.000078 4.168718 3.478358 2.455752 11 H 3.445818 4.161783 4.023222 2.774499 2.391445 12 C 2.676480 3.479967 2.778230 2.878007 2.674424 13 C 2.020129 2.457778 2.392650 2.676417 3.145242 14 H 3.199265 4.043895 2.923080 3.572356 3.196075 15 H 2.457126 2.632954 2.545924 3.479553 4.035478 16 H 2.392039 2.545867 3.106885 2.776917 3.447110 6 7 8 9 10 6 H 0.000000 7 H 2.437452 0.000000 8 H 3.056299 1.801077 0.000000 9 C 3.196360 2.455838 2.390070 0.000000 10 H 4.039935 2.629764 2.545237 1.076087 0.000000 11 H 2.917748 2.546798 3.105815 1.074284 1.801226 12 C 3.572779 3.478229 2.772953 1.389281 2.130306 13 C 3.199336 4.036184 3.445236 2.411311 3.377866 14 H 4.422508 4.039984 2.916162 2.121622 2.438466 15 H 4.043099 4.999912 4.162646 3.378050 4.251910 16 H 2.921881 4.165396 4.020869 2.703651 3.754641 11 12 13 14 15 11 H 0.000000 12 C 2.127180 0.000000 13 C 2.703462 1.389201 0.000000 14 H 3.056693 1.075884 2.121718 0.000000 15 H 3.754775 2.130556 1.076051 2.438939 0.000000 16 H 2.552589 2.127151 1.074326 3.056738 1.801249 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 -0.980385 1.203745 -0.255974 2 1 0 -1.307498 2.121503 0.200768 3 1 0 -0.827834 1.278183 -1.316737 4 6 0 -1.412005 -0.004430 0.277516 5 6 0 -0.972152 -1.208574 -0.257659 6 1 0 -1.803282 -0.006691 1.279714 7 1 0 -1.294253 -2.129724 0.195835 8 1 0 -0.816265 -1.278985 -1.317984 9 6 0 0.979113 -1.202849 0.257850 10 1 0 1.306308 -2.122579 -0.194923 11 1 0 0.825045 -1.273038 1.318709 12 6 0 1.411764 0.003472 -0.278532 13 6 0 0.973716 1.208456 0.256263 14 1 0 1.802459 0.003556 -1.280971 15 1 0 1.295019 2.129315 -0.198346 16 1 0 0.819995 1.279546 1.317155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916387 4.0371746 2.4735494 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 231.8059327669 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:\Computational Physical\Chair TS\chair_B_BERNY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000206 0.000152 0.007222 Ang= 0.83 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) = -231.619320757 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.000181126 -0.000162853 0.000330531 2 1 -0.000004642 0.000004357 -0.000089801 3 1 -0.000098731 0.000054377 -0.000065448 4 6 0.000374289 -0.000133802 0.000002605 5 6 -0.000310918 0.000104945 -0.000047489 6 1 0.000044444 0.000007815 0.000049763 7 1 0.000023780 -0.000030601 -0.000045541 8 1 0.000104882 0.000115024 0.000139043 9 6 -0.000258545 0.000200385 0.000004085 10 1 0.000057373 -0.000010368 0.000068975 11 1 0.000027884 0.000009981 -0.000042629 12 6 0.000124527 -0.000224253 -0.000159409 13 6 0.000141764 -0.000014183 -0.000172305 14 1 -0.000024122 -0.000056638 -0.000043918 15 1 -0.000022600 0.000070933 0.000055687 16 1 0.000001741 0.000064882 0.000015852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374289 RMS 0.000128384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263855 RMS 0.000054598 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03822 0.00585 0.00939 0.01367 0.01488 Eigenvalues --- 0.01666 0.01759 0.02216 0.02395 0.02585 Eigenvalues --- 0.02820 0.03104 0.03373 0.03609 0.04227 Eigenvalues --- 0.05071 0.05873 0.06169 0.06308 0.06725 Eigenvalues --- 0.07111 0.07489 0.08321 0.08657 0.09553 Eigenvalues --- 0.11265 0.13933 0.15124 0.27992 0.29966 Eigenvalues --- 0.34007 0.34021 0.34138 0.34206 0.34516 Eigenvalues --- 0.34665 0.34683 0.35003 0.40946 0.54885 Eigenvalues --- 0.56614 0.72392 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D22 D3 1 -0.51458 0.45977 0.16805 -0.16450 0.15328 D39 D38 D46 A15 A5 1 -0.14757 -0.14044 -0.13819 0.13319 0.12982 RFO step: Lambda0=5.041358793D-07 Lambda=-3.84791803D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161194 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00002 0.00000 -0.00011 -0.00011 2.03334 R2 2.03005 -0.00002 0.00000 0.00000 0.00000 2.03006 R3 2.62570 -0.00021 0.00000 -0.00007 -0.00007 2.62562 R4 3.81749 0.00013 0.00000 0.00000 0.00000 3.81749 R5 2.62519 0.00026 0.00000 0.00034 0.00034 2.62553 R6 2.03311 -0.00002 0.00000 -0.00004 -0.00004 2.03307 R7 2.03348 -0.00004 0.00000 -0.00016 -0.00016 2.03332 R8 2.02963 0.00008 0.00000 0.00047 0.00047 2.03010 R9 3.81389 0.00004 0.00000 0.00333 0.00333 3.81722 R10 4.51658 0.00004 0.00000 0.00445 0.00445 4.52103 R11 4.80980 0.00000 0.00000 0.00127 0.00127 4.81107 R12 5.24012 0.00009 0.00000 0.00697 0.00697 5.24709 R13 2.03351 -0.00006 0.00000 -0.00020 -0.00020 2.03331 R14 2.03010 -0.00002 0.00000 -0.00003 -0.00003 2.03007 R15 2.62536 0.00017 0.00000 -0.00008 -0.00008 2.62528 R16 2.62521 -0.00002 0.00000 0.00016 0.00016 2.62537 R17 2.03313 -0.00005 0.00000 -0.00006 -0.00006 2.03307 R18 2.03344 -0.00004 0.00000 -0.00013 -0.00013 2.03331 R19 2.03018 -0.00006 0.00000 -0.00017 -0.00017 2.03001 A1 1.98580 0.00005 0.00000 0.00071 0.00071 1.98651 A2 2.07625 0.00003 0.00000 0.00106 0.00106 2.07731 A3 1.75630 -0.00005 0.00000 -0.00168 -0.00168 1.75461 A4 2.07544 -0.00004 0.00000 -0.00097 -0.00097 2.07447 A5 1.68389 -0.00008 0.00000 -0.00023 -0.00023 1.68366 A6 1.77742 0.00007 0.00000 0.00043 0.00043 1.77785 A7 2.10300 -0.00003 0.00000 -0.00020 -0.00020 2.10280 A8 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A9 2.06257 0.00004 0.00000 0.00027 0.00027 2.06284 A10 2.07702 0.00003 0.00000 -0.00001 -0.00001 2.07700 A11 2.07500 -0.00005 0.00000 -0.00073 -0.00073 2.07427 A12 1.77753 0.00005 0.00000 0.00050 0.00050 1.77803 A13 1.98601 0.00002 0.00000 0.00076 0.00076 1.98677 A14 1.75604 -0.00002 0.00000 -0.00125 -0.00125 1.75479 A15 1.27360 -0.00001 0.00000 0.00026 0.00026 1.27386 A16 1.28307 0.00000 0.00000 -0.00160 -0.00160 1.28147 A17 0.82007 0.00003 0.00000 -0.00088 -0.00088 0.81918 A18 1.75593 0.00000 0.00000 -0.00070 -0.00070 1.75522 A19 1.68443 0.00001 0.00000 -0.00108 -0.00108 1.68336 A20 1.77719 -0.00003 0.00000 0.00023 0.00022 1.77742 A21 2.14275 0.00003 0.00000 -0.00166 -0.00166 2.14109 A22 1.98588 0.00002 0.00000 0.00060 0.00060 1.98647 A23 2.07716 0.00004 0.00000 -0.00003 -0.00003 2.07713 A24 2.07448 -0.00005 0.00000 0.00029 0.00029 2.07477 A25 1.86722 0.00001 0.00000 -0.00075 -0.00075 1.86647 A26 1.51331 -0.00001 0.00000 0.00168 0.00168 1.51500 A27 2.10173 0.00008 0.00000 0.00136 0.00136 2.10309 A28 2.06336 -0.00003 0.00000 -0.00043 -0.00043 2.06293 A29 2.06363 -0.00005 0.00000 -0.00081 -0.00081 2.06282 A30 1.77765 -0.00001 0.00000 -0.00020 -0.00020 1.77745 A31 1.75555 0.00004 0.00000 -0.00012 -0.00011 1.75544 A32 1.68317 -0.00004 0.00000 0.00027 0.00027 1.68344 A33 2.07773 -0.00005 0.00000 -0.00051 -0.00051 2.07723 A34 2.07449 0.00003 0.00000 0.00005 0.00005 2.07454 A35 1.98591 0.00003 0.00000 0.00051 0.00051 1.98642 D1 -3.10210 0.00005 0.00000 0.00050 0.00050 -3.10160 D2 -0.31612 0.00005 0.00000 0.00063 0.00063 -0.31550 D3 0.62737 -0.00003 0.00000 -0.00118 -0.00118 0.62618 D4 -2.86984 -0.00003 0.00000 -0.00105 -0.00105 -2.87089 D5 -1.19354 0.00004 0.00000 -0.00083 -0.00083 -1.19436 D6 1.59244 0.00004 0.00000 -0.00070 -0.00070 1.59175 D7 3.10286 0.00004 0.00000 0.00193 0.00193 3.10479 D8 -1.03447 0.00000 0.00000 0.00127 0.00127 -1.03320 D9 0.98522 0.00003 0.00000 0.00185 0.00185 0.98707 D10 -1.16039 0.00006 0.00000 0.00224 0.00224 -1.15815 D11 0.98546 0.00001 0.00000 0.00158 0.00158 0.98704 D12 3.00515 0.00004 0.00000 0.00216 0.00216 3.00731 D13 0.95842 0.00001 0.00000 0.00125 0.00125 0.95967 D14 3.10427 -0.00003 0.00000 0.00059 0.00059 3.10486 D15 -1.15922 -0.00001 0.00000 0.00117 0.00117 -1.15805 D16 3.10445 -0.00002 0.00000 -0.00258 -0.00258 3.10186 D17 -0.62401 -0.00002 0.00000 -0.00229 -0.00229 -0.62630 D18 1.19581 -0.00003 0.00000 -0.00139 -0.00139 1.19442 D19 0.31841 -0.00001 0.00000 -0.00265 -0.00265 0.31576 D20 2.87314 -0.00001 0.00000 -0.00236 -0.00236 2.87078 D21 -1.59023 -0.00002 0.00000 -0.00145 -0.00145 -1.59168 D22 2.24530 0.00002 0.00000 0.00000 0.00000 2.24530 D23 1.38657 -0.00001 0.00000 0.00072 0.00072 1.38729 D24 -1.45403 0.00002 0.00000 0.00006 0.00005 -1.45398 D25 -2.31276 -0.00001 0.00000 0.00078 0.00078 -2.31198 D26 -3.10779 0.00005 0.00000 0.00313 0.00313 -3.10466 D27 1.15532 0.00003 0.00000 0.00295 0.00295 1.15827 D28 -0.96258 0.00009 0.00000 0.00292 0.00292 -0.95966 D29 1.03018 0.00002 0.00000 0.00343 0.00343 1.03361 D30 -0.98989 -0.00001 0.00000 0.00324 0.00324 -0.98665 D31 -3.10780 0.00005 0.00000 0.00322 0.00322 -3.10458 D32 -1.11971 -0.00005 0.00000 -0.00023 -0.00023 -1.11994 D33 3.09437 0.00000 0.00000 0.00017 0.00017 3.09454 D34 -2.54846 -0.00004 0.00000 -0.00217 -0.00217 -2.55062 D35 1.66562 0.00002 0.00000 -0.00177 -0.00177 1.66385 D36 1.19746 -0.00005 0.00000 -0.00219 -0.00220 1.19527 D37 -1.58957 -0.00003 0.00000 -0.00240 -0.00240 -1.59197 D38 3.10581 -0.00006 0.00000 -0.00291 -0.00292 3.10289 D39 0.31877 -0.00003 0.00000 -0.00312 -0.00312 0.31565 D40 -0.62361 -0.00003 0.00000 -0.00115 -0.00115 -0.62476 D41 2.87255 0.00000 0.00000 -0.00136 -0.00136 2.87119 D42 -0.07529 0.00006 0.00000 -0.00083 -0.00083 -0.07612 D43 -1.98372 0.00005 0.00000 -0.00035 -0.00035 -1.98406 D44 1.74456 0.00002 0.00000 -0.00062 -0.00062 1.74394 D45 -1.19549 0.00007 0.00000 0.00017 0.00017 -1.19532 D46 -3.10391 0.00005 0.00000 0.00066 0.00066 -3.10326 D47 0.62436 0.00002 0.00000 0.00038 0.00038 0.62475 D48 1.59149 0.00004 0.00000 0.00045 0.00046 1.59195 D49 -0.31693 0.00003 0.00000 0.00094 0.00094 -0.31599 D50 -2.87184 0.00000 0.00000 0.00067 0.00067 -2.87118 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005475 0.001800 NO RMS Displacement 0.001612 0.001200 NO Predicted change in Energy=-1.672146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767709 0.947252 2.078157 2 1 0 2.318883 0.030457 2.194205 3 1 0 2.371171 1.831062 2.171696 4 6 0 0.441968 0.993625 2.491368 5 6 0 -0.312092 2.146764 2.312443 6 1 0 -0.078595 0.063063 2.634636 7 1 0 -1.346839 2.144482 2.607466 8 1 0 0.167881 3.101818 2.420061 9 6 0 -0.501042 2.212069 0.302377 10 1 0 -1.052136 3.128810 0.185674 11 1 0 -1.104549 1.328252 0.209131 12 6 0 0.824720 2.165750 -0.110169 13 6 0 1.578689 1.012528 0.067952 14 1 0 1.345343 3.096281 -0.253428 15 1 0 2.613231 1.014476 -0.227780 16 1 0 1.098723 0.057478 -0.039278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 H 1.074261 1.801504 0.000000 4 C 1.389419 2.130448 2.127278 0.000000 5 C 2.412321 3.378574 2.705434 1.389370 0.000000 6 H 2.121391 2.437815 3.056385 1.075852 2.121353 7 H 3.378453 4.251753 3.756558 2.130207 1.075986 8 H 2.705273 3.756471 2.555580 2.127130 1.074283 9 C 3.146488 4.036139 3.448061 2.676855 2.019983 10 H 4.036362 4.999775 4.165028 3.479595 2.456669 11 H 3.447940 4.164694 4.023072 2.777102 2.392043 12 C 2.676328 3.478812 2.776766 2.878953 2.676145 13 C 2.020127 2.456278 2.392439 2.676833 3.146313 14 H 3.198907 4.042024 2.921357 3.573675 3.198807 15 H 2.456984 2.630769 2.546153 3.479739 4.036375 16 H 2.392231 2.545185 3.106949 2.777025 3.447623 6 7 8 9 10 6 H 0.000000 7 H 2.437517 0.000000 8 H 3.056276 1.801663 0.000000 9 C 3.199394 2.456294 2.392426 0.000000 10 H 4.042771 2.630747 2.545910 1.075983 0.000000 11 H 2.921705 2.544985 3.106900 1.074266 1.801473 12 C 3.573685 3.478745 2.776639 1.389239 2.130164 13 C 3.199366 4.035984 3.447887 2.412288 3.378423 14 H 4.423677 4.042089 2.921300 2.121294 2.437576 15 H 4.042838 4.999770 4.165068 3.378460 4.251619 16 H 2.921631 4.164327 4.022788 2.705224 3.756312 11 12 13 14 15 11 H 0.000000 12 C 2.127308 0.000000 13 C 2.705435 1.389286 0.000000 14 H 3.056446 1.075853 2.121264 0.000000 15 H 3.756493 2.130266 1.075983 2.437644 0.000000 16 H 2.555579 2.127184 1.074238 3.056306 1.801420 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 -0.977462 1.205673 -0.256762 2 1 0 -1.300995 2.125285 0.198661 3 1 0 -0.823740 1.277476 -1.317540 4 6 0 -1.412682 -0.000767 0.277626 5 6 0 -0.976037 -1.206648 -0.256735 6 1 0 -1.804239 -0.000992 1.279695 7 1 0 -1.298837 -2.126467 0.198763 8 1 0 -0.822388 -1.278103 -1.317569 9 6 0 0.977586 -1.205647 0.256770 10 1 0 1.301742 -2.125100 -0.198495 11 1 0 0.823577 -1.277515 1.317508 12 6 0 1.412178 0.000719 -0.277830 13 6 0 0.976286 1.206641 0.256835 14 1 0 1.803720 0.001010 -1.279905 15 1 0 1.299680 2.126518 -0.198117 16 1 0 0.822262 1.278063 1.317571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907125 4.0345666 2.4720542 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 231.7679687251 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:\Computational Physical\Chair TS\chair_B_BERNY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000035 -0.000033 0.001144 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322230 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 -0.000076865 -0.000010515 0.000062539 2 1 -0.000012733 0.000005921 0.000062366 3 1 0.000009107 -0.000011865 -0.000038454 4 6 0.000052104 -0.000016541 -0.000141652 5 6 0.000046823 -0.000049632 0.000091570 6 1 0.000002461 -0.000000643 -0.000000497 7 1 0.000008132 0.000024367 0.000044718 8 1 -0.000056976 0.000004675 -0.000040758 9 6 0.000002481 0.000005715 0.000042173 10 1 0.000001760 0.000009366 -0.000006747 11 1 0.000015817 0.000010786 -0.000003405 12 6 0.000046516 -0.000021318 -0.000090778 13 6 -0.000039490 0.000039541 -0.000002331 14 1 -0.000010491 0.000001385 -0.000002701 15 1 0.000009505 0.000020965 0.000011441 16 1 0.000001851 -0.000012208 0.000012516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141652 RMS 0.000040005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096540 RMS 0.000017851 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03791 0.00393 0.00879 0.01346 0.01488 Eigenvalues --- 0.01608 0.01757 0.02210 0.02510 0.02621 Eigenvalues --- 0.02781 0.03180 0.03527 0.03630 0.04239 Eigenvalues --- 0.05090 0.05872 0.06169 0.06304 0.06741 Eigenvalues --- 0.07090 0.07483 0.08321 0.08663 0.09591 Eigenvalues --- 0.11258 0.13933 0.15122 0.27982 0.29961 Eigenvalues --- 0.34006 0.34020 0.34139 0.34206 0.34517 Eigenvalues --- 0.34666 0.34683 0.35002 0.40879 0.54899 Eigenvalues --- 0.56611 0.72404 Eigenvectors required to have negative eigenvalues: R4 R9 D22 R10 D3 1 -0.51921 0.45859 -0.16668 0.16333 0.15296 D39 D38 D46 A15 D49 1 -0.14193 -0.13865 -0.13744 0.13406 -0.12961 RFO step: Lambda0=8.951853748D-09 Lambda=-8.10004493D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087636 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R2 2.03006 -0.00001 0.00000 -0.00007 -0.00007 2.02999 R3 2.62562 -0.00010 0.00000 -0.00026 -0.00026 2.62536 R4 3.81749 0.00002 0.00000 0.00046 0.00046 3.81795 R5 2.62553 -0.00002 0.00000 -0.00015 -0.00015 2.62538 R6 2.03307 0.00000 0.00000 0.00003 0.00003 2.03310 R7 2.03332 0.00000 0.00000 0.00004 0.00004 2.03336 R8 2.03010 -0.00001 0.00000 -0.00016 -0.00016 2.02994 R9 3.81722 0.00002 0.00000 0.00123 0.00123 3.81844 R10 4.52103 -0.00001 0.00000 -0.00013 -0.00013 4.52090 R11 4.81107 0.00000 0.00000 -0.00116 -0.00116 4.80991 R12 5.24709 0.00002 0.00000 0.00366 0.00366 5.25075 R13 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R14 2.03007 -0.00002 0.00000 -0.00009 -0.00009 2.02998 R15 2.62528 0.00001 0.00000 0.00028 0.00028 2.62556 R16 2.62537 -0.00002 0.00000 0.00006 0.00006 2.62543 R17 2.03307 0.00000 0.00000 -0.00003 -0.00003 2.03304 R18 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R19 2.03001 0.00001 0.00000 -0.00001 -0.00001 2.03001 A1 1.98651 0.00000 0.00000 -0.00007 -0.00007 1.98644 A2 2.07731 -0.00002 0.00000 -0.00047 -0.00047 2.07684 A3 1.75461 0.00004 0.00000 0.00122 0.00122 1.75583 A4 2.07447 0.00002 0.00000 0.00068 0.00068 2.07515 A5 1.68366 -0.00003 0.00000 -0.00074 -0.00074 1.68292 A6 1.77785 0.00000 0.00000 -0.00069 -0.00069 1.77717 A7 2.10280 0.00002 0.00000 0.00084 0.00084 2.10364 A8 2.06283 -0.00001 0.00000 -0.00022 -0.00023 2.06261 A9 2.06284 0.00000 0.00000 -0.00016 -0.00016 2.06268 A10 2.07700 0.00000 0.00000 -0.00025 -0.00025 2.07676 A11 2.07427 0.00002 0.00000 0.00098 0.00098 2.07525 A12 1.77803 -0.00001 0.00000 -0.00054 -0.00054 1.77748 A13 1.98677 -0.00002 0.00000 -0.00048 -0.00048 1.98629 A14 1.75479 0.00002 0.00000 0.00079 0.00079 1.75557 A15 1.27386 0.00002 0.00000 0.00125 0.00125 1.27511 A16 1.28147 0.00001 0.00000 -0.00023 -0.00023 1.28124 A17 0.81918 0.00000 0.00000 -0.00032 -0.00032 0.81887 A18 1.75522 0.00001 0.00000 0.00019 0.00019 1.75542 A19 1.68336 0.00000 0.00000 -0.00060 -0.00060 1.68276 A20 1.77742 0.00000 0.00000 0.00085 0.00085 1.77827 A21 2.14109 -0.00001 0.00000 -0.00072 -0.00073 2.14036 A22 1.98647 0.00000 0.00000 0.00008 0.00008 1.98655 A23 2.07713 0.00000 0.00000 -0.00025 -0.00025 2.07688 A24 2.07477 0.00000 0.00000 -0.00010 -0.00010 2.07467 A25 1.86647 -0.00002 0.00000 -0.00024 -0.00024 1.86623 A26 1.51500 0.00000 0.00000 0.00135 0.00135 1.51635 A27 2.10309 -0.00002 0.00000 -0.00029 -0.00029 2.10280 A28 2.06293 -0.00001 0.00000 0.00006 0.00006 2.06299 A29 2.06282 0.00002 0.00000 0.00021 0.00021 2.06303 A30 1.77745 0.00002 0.00000 0.00036 0.00036 1.77781 A31 1.75544 -0.00001 0.00000 -0.00006 -0.00006 1.75537 A32 1.68344 -0.00002 0.00000 -0.00035 -0.00035 1.68309 A33 2.07723 -0.00001 0.00000 -0.00030 -0.00030 2.07693 A34 2.07454 0.00000 0.00000 0.00020 0.00020 2.07474 A35 1.98642 0.00001 0.00000 0.00013 0.00013 1.98655 D1 -3.10160 -0.00005 0.00000 -0.00197 -0.00197 -3.10358 D2 -0.31550 -0.00002 0.00000 -0.00057 -0.00057 -0.31607 D3 0.62618 -0.00003 0.00000 -0.00221 -0.00221 0.62398 D4 -2.87089 0.00000 0.00000 -0.00080 -0.00080 -2.87170 D5 -1.19436 0.00000 0.00000 -0.00114 -0.00114 -1.19550 D6 1.59175 0.00002 0.00000 0.00026 0.00026 1.59201 D7 3.10479 -0.00001 0.00000 0.00051 0.00051 3.10530 D8 -1.03320 -0.00001 0.00000 0.00029 0.00029 -1.03291 D9 0.98707 -0.00001 0.00000 0.00032 0.00032 0.98738 D10 -1.15815 -0.00001 0.00000 0.00050 0.00050 -1.15765 D11 0.98704 -0.00001 0.00000 0.00028 0.00028 0.98733 D12 3.00731 -0.00001 0.00000 0.00031 0.00031 3.00763 D13 0.95967 0.00000 0.00000 0.00081 0.00081 0.96048 D14 3.10486 0.00000 0.00000 0.00059 0.00059 3.10545 D15 -1.15805 0.00000 0.00000 0.00062 0.00062 -1.15744 D16 3.10186 0.00003 0.00000 0.00052 0.00052 3.10238 D17 -0.62630 0.00003 0.00000 0.00081 0.00081 -0.62549 D18 1.19442 0.00001 0.00000 0.00002 0.00002 1.19445 D19 0.31576 0.00001 0.00000 -0.00087 -0.00087 0.31489 D20 2.87078 0.00000 0.00000 -0.00057 -0.00057 2.87021 D21 -1.59168 -0.00001 0.00000 -0.00136 -0.00136 -1.59305 D22 2.24530 -0.00002 0.00000 -0.00134 -0.00134 2.24396 D23 1.38729 -0.00001 0.00000 -0.00088 -0.00088 1.38642 D24 -1.45398 -0.00001 0.00000 -0.00102 -0.00102 -1.45499 D25 -2.31198 -0.00001 0.00000 -0.00055 -0.00055 -2.31254 D26 -3.10466 0.00000 0.00000 0.00130 0.00130 -3.10336 D27 1.15827 0.00000 0.00000 0.00134 0.00134 1.15961 D28 -0.95966 0.00000 0.00000 0.00141 0.00141 -0.95825 D29 1.03361 -0.00001 0.00000 0.00147 0.00147 1.03508 D30 -0.98665 -0.00001 0.00000 0.00151 0.00151 -0.98514 D31 -3.10458 0.00000 0.00000 0.00158 0.00158 -3.10300 D32 -1.11994 0.00004 0.00000 0.00185 0.00185 -1.11808 D33 3.09454 0.00002 0.00000 0.00123 0.00123 3.09577 D34 -2.55062 0.00001 0.00000 -0.00014 -0.00014 -2.55076 D35 1.66385 -0.00001 0.00000 -0.00076 -0.00076 1.66309 D36 1.19527 -0.00002 0.00000 -0.00129 -0.00129 1.19398 D37 -1.59197 -0.00001 0.00000 -0.00126 -0.00126 -1.59323 D38 3.10289 -0.00001 0.00000 -0.00059 -0.00059 3.10230 D39 0.31565 0.00001 0.00000 -0.00057 -0.00057 0.31509 D40 -0.62476 -0.00001 0.00000 -0.00107 -0.00107 -0.62582 D41 2.87119 0.00000 0.00000 -0.00104 -0.00104 2.87015 D42 -0.07612 0.00000 0.00000 -0.00124 -0.00124 -0.07737 D43 -1.98406 0.00000 0.00000 -0.00128 -0.00128 -1.98534 D44 1.74394 -0.00001 0.00000 -0.00136 -0.00136 1.74257 D45 -1.19532 0.00002 0.00000 0.00035 0.00035 -1.19496 D46 -3.10326 0.00002 0.00000 0.00032 0.00032 -3.10294 D47 0.62475 0.00001 0.00000 0.00023 0.00023 0.62498 D48 1.59195 0.00001 0.00000 0.00030 0.00030 1.59225 D49 -0.31599 0.00000 0.00000 0.00026 0.00026 -0.31573 D50 -2.87118 -0.00001 0.00000 0.00018 0.00018 -2.87100 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003654 0.001800 NO RMS Displacement 0.000876 0.001200 YES Predicted change in Energy=-4.005090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767996 0.947428 2.078300 2 1 0 2.319182 0.030818 2.195718 3 1 0 2.371455 1.831318 2.170706 4 6 0 0.442187 0.993542 2.490865 5 6 0 -0.312578 2.146301 2.313066 6 1 0 -0.077932 0.062734 2.634284 7 1 0 -1.347258 2.142887 2.608400 8 1 0 0.165947 3.101961 2.420876 9 6 0 -0.500665 2.212771 0.302304 10 1 0 -1.051177 3.129877 0.185622 11 1 0 -1.104632 1.329334 0.208980 12 6 0 0.825037 2.165785 -0.110856 13 6 0 1.578460 1.012264 0.067884 14 1 0 1.345911 3.096025 -0.254981 15 1 0 2.612960 1.013822 -0.228049 16 1 0 1.098170 0.057299 -0.038610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 H 1.074226 1.801432 0.000000 4 C 1.389283 2.130037 2.127544 0.000000 5 C 2.412717 3.378639 2.706199 1.389293 0.000000 6 H 2.121144 2.437111 3.056516 1.075870 2.121201 7 H 3.378600 4.251344 3.757322 2.130005 1.076009 8 H 2.706646 3.757530 2.557613 2.127590 1.074196 9 C 3.146757 4.037013 3.447536 2.676805 2.020633 10 H 4.036466 5.000397 4.164279 3.479685 2.457431 11 H 3.448508 4.166026 4.022876 2.777121 2.392062 12 C 2.676933 3.480063 2.776472 2.879179 2.677675 13 C 2.020372 2.457557 2.391977 2.676248 3.146889 14 H 3.199817 4.043350 2.921504 3.574468 3.201160 15 H 2.457157 2.631967 2.545712 3.479247 4.037146 16 H 2.392134 2.546330 3.106360 2.775807 3.447393 6 7 8 9 10 6 H 0.000000 7 H 2.436985 0.000000 8 H 3.056456 1.801326 0.000000 9 C 3.199921 2.457577 2.392358 0.000000 10 H 4.043577 2.632806 2.545296 1.075993 0.000000 11 H 2.922411 2.545183 3.106295 1.074219 1.801487 12 C 3.574068 3.480480 2.778577 1.389386 2.130153 13 C 3.198695 4.036380 3.449435 2.412246 3.378334 14 H 4.424482 4.044822 2.924476 2.121449 2.437480 15 H 4.042080 5.000356 4.167134 3.378374 4.251437 16 H 2.920206 4.163707 4.023441 2.705283 3.756422 11 12 13 14 15 11 H 0.000000 12 C 2.127338 0.000000 13 C 2.705443 1.389318 0.000000 14 H 3.056406 1.075839 2.121411 0.000000 15 H 3.756465 2.130122 1.075996 2.437563 0.000000 16 H 2.555721 2.127330 1.074233 3.056477 1.801502 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 -0.976036 1.206998 -0.257296 2 1 0 -1.299746 2.126839 0.197534 3 1 0 -0.820945 1.278601 -1.317853 4 6 0 -1.412314 0.001283 0.277510 5 6 0 -0.978334 -1.205717 -0.256295 6 1 0 -1.804214 0.002116 1.279464 7 1 0 -1.302956 -2.124502 0.200049 8 1 0 -0.824702 -1.279009 -1.316918 9 6 0 0.976209 -1.206935 0.256265 10 1 0 1.299356 -2.126514 -0.199489 11 1 0 0.822102 -1.279113 1.316920 12 6 0 1.412840 -0.000821 -0.277622 13 6 0 0.977709 1.205310 0.257273 14 1 0 1.805309 -0.000653 -1.279320 15 1 0 1.302437 2.124921 -0.197299 16 1 0 0.822913 1.276608 1.317901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903923 4.0333432 2.4713662 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 231.7510800673 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:\Computational Physical\Chair TS\chair_B_BERNY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000045 0.000644 Ang= 0.07 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) = -231.619322175 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 -0.000043497 0.000021920 -0.000038581 2 1 0.000001116 -0.000005244 -0.000045101 3 1 -0.000022063 0.000014843 0.000048284 4 6 0.000002544 0.000047851 0.000070058 5 6 0.000018620 -0.000052499 -0.000032943 6 1 0.000004966 0.000010862 0.000000144 7 1 -0.000000644 0.000000684 -0.000024975 8 1 0.000063016 0.000003221 -0.000011224 9 6 0.000062341 0.000030702 -0.000068872 10 1 -0.000018180 -0.000005956 0.000006097 11 1 -0.000009236 -0.000008527 0.000002074 12 6 -0.000119500 -0.000058819 0.000126013 13 6 0.000045208 0.000021025 -0.000040493 14 1 0.000005792 -0.000002920 0.000017242 15 1 0.000005034 -0.000017174 0.000006119 16 1 0.000004484 0.000000029 -0.000013841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126013 RMS 0.000039269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059560 RMS 0.000018219 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03852 0.00294 0.00877 0.01369 0.01487 Eigenvalues --- 0.01547 0.01746 0.02233 0.02612 0.02654 Eigenvalues --- 0.02789 0.03248 0.03558 0.03908 0.04313 Eigenvalues --- 0.05200 0.05883 0.06169 0.06311 0.06762 Eigenvalues --- 0.07233 0.07480 0.08338 0.08731 0.09691 Eigenvalues --- 0.11311 0.13944 0.15142 0.27987 0.29963 Eigenvalues --- 0.34008 0.34020 0.34139 0.34206 0.34520 Eigenvalues --- 0.34666 0.34684 0.35004 0.40905 0.54920 Eigenvalues --- 0.56603 0.72470 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D22 D39 1 -0.51758 0.45961 0.17069 -0.16954 -0.14604 D38 D3 A15 D46 A5 1 -0.14422 0.14296 0.13677 -0.13251 0.12804 RFO step: Lambda0=1.528425212D-08 Lambda=-6.26699436D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089054 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.02999 0.00000 0.00000 0.00001 0.00001 2.03001 R3 2.62536 -0.00003 0.00000 0.00009 0.00009 2.62545 R4 3.81795 -0.00001 0.00000 -0.00005 -0.00005 3.81790 R5 2.62538 -0.00006 0.00000 -0.00003 -0.00003 2.62535 R6 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R7 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03334 R8 2.02994 0.00001 0.00000 0.00005 0.00005 2.02999 R9 3.81844 0.00000 0.00000 -0.00016 -0.00016 3.81828 R10 4.52090 0.00001 0.00000 -0.00041 -0.00041 4.52050 R11 4.80991 0.00000 0.00000 0.00061 0.00061 4.81052 R12 5.25075 -0.00005 0.00000 -0.00404 -0.00404 5.24671 R13 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R14 2.02998 0.00001 0.00000 0.00003 0.00003 2.03001 R15 2.62556 -0.00006 0.00000 -0.00026 -0.00026 2.62530 R16 2.62543 -0.00002 0.00000 -0.00006 -0.00006 2.62537 R17 2.03304 0.00000 0.00000 0.00001 0.00001 2.03305 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03332 R19 2.03001 0.00000 0.00000 0.00001 0.00001 2.03001 A1 1.98644 0.00001 0.00000 0.00004 0.00004 1.98649 A2 2.07684 0.00001 0.00000 0.00011 0.00011 2.07695 A3 1.75583 -0.00005 0.00000 -0.00038 -0.00038 1.75546 A4 2.07515 -0.00003 0.00000 -0.00034 -0.00034 2.07480 A5 1.68292 0.00003 0.00000 0.00023 0.00023 1.68315 A6 1.77717 0.00003 0.00000 0.00046 0.00046 1.77763 A7 2.10364 -0.00003 0.00000 -0.00046 -0.00046 2.10318 A8 2.06261 0.00001 0.00000 0.00019 0.00019 2.06280 A9 2.06268 0.00001 0.00000 0.00014 0.00014 2.06283 A10 2.07676 0.00000 0.00000 0.00040 0.00040 2.07716 A11 2.07525 -0.00001 0.00000 -0.00042 -0.00042 2.07482 A12 1.77748 0.00001 0.00000 0.00006 0.00006 1.77754 A13 1.98629 0.00001 0.00000 0.00023 0.00023 1.98651 A14 1.75557 -0.00001 0.00000 -0.00028 -0.00028 1.75529 A15 1.27511 -0.00001 0.00000 -0.00052 -0.00052 1.27458 A16 1.28124 -0.00001 0.00000 0.00093 0.00093 1.28217 A17 0.81887 0.00000 0.00000 0.00041 0.00041 0.81928 A18 1.75542 -0.00001 0.00000 -0.00021 -0.00021 1.75521 A19 1.68276 0.00001 0.00000 0.00044 0.00044 1.68321 A20 1.77827 -0.00001 0.00000 -0.00079 -0.00079 1.77748 A21 2.14036 0.00001 0.00000 0.00066 0.00066 2.14102 A22 1.98655 -0.00001 0.00000 0.00002 0.00002 1.98657 A23 2.07688 0.00002 0.00000 0.00030 0.00030 2.07719 A24 2.07467 0.00000 0.00000 0.00000 0.00000 2.07467 A25 1.86623 0.00002 0.00000 0.00022 0.00022 1.86645 A26 1.51635 -0.00002 0.00000 -0.00130 -0.00130 1.51505 A27 2.10280 0.00004 0.00000 0.00014 0.00014 2.10294 A28 2.06299 -0.00001 0.00000 -0.00004 -0.00004 2.06295 A29 2.06303 -0.00003 0.00000 -0.00008 -0.00008 2.06295 A30 1.77781 -0.00004 0.00000 -0.00010 -0.00010 1.77771 A31 1.75537 0.00002 0.00000 -0.00002 -0.00002 1.75535 A32 1.68309 0.00002 0.00000 0.00004 0.00004 1.68314 A33 2.07693 0.00001 0.00000 0.00014 0.00014 2.07706 A34 2.07474 0.00001 0.00000 -0.00009 -0.00009 2.07465 A35 1.98655 -0.00001 0.00000 -0.00001 -0.00001 1.98654 D1 -3.10358 0.00002 0.00000 0.00089 0.00089 -3.10269 D2 -0.31607 0.00001 0.00000 0.00052 0.00052 -0.31555 D3 0.62398 0.00003 0.00000 0.00122 0.00122 0.62520 D4 -2.87170 0.00002 0.00000 0.00085 0.00085 -2.87085 D5 -1.19550 -0.00001 0.00000 0.00078 0.00078 -1.19472 D6 1.59201 -0.00002 0.00000 0.00041 0.00041 1.59241 D7 3.10530 0.00000 0.00000 -0.00092 -0.00092 3.10438 D8 -1.03291 0.00001 0.00000 -0.00082 -0.00082 -1.03373 D9 0.98738 0.00000 0.00000 -0.00082 -0.00082 0.98657 D10 -1.15765 0.00001 0.00000 -0.00090 -0.00090 -1.15854 D11 0.98733 0.00002 0.00000 -0.00079 -0.00079 0.98653 D12 3.00763 0.00001 0.00000 -0.00079 -0.00079 3.00683 D13 0.96048 0.00000 0.00000 -0.00107 -0.00107 0.95941 D14 3.10545 0.00000 0.00000 -0.00096 -0.00096 3.10449 D15 -1.15744 0.00000 0.00000 -0.00096 -0.00096 -1.15840 D16 3.10238 -0.00001 0.00000 0.00032 0.00032 3.10270 D17 -0.62549 -0.00001 0.00000 0.00077 0.00077 -0.62472 D18 1.19445 -0.00001 0.00000 0.00045 0.00045 1.19490 D19 0.31489 0.00000 0.00000 0.00068 0.00068 0.31557 D20 2.87021 0.00000 0.00000 0.00113 0.00113 2.87134 D21 -1.59305 0.00000 0.00000 0.00082 0.00082 -1.59223 D22 2.24396 0.00001 0.00000 0.00039 0.00039 2.24435 D23 1.38642 0.00001 0.00000 0.00002 0.00002 1.38644 D24 -1.45499 0.00001 0.00000 0.00089 0.00089 -1.45410 D25 -2.31254 0.00001 0.00000 0.00052 0.00052 -2.31201 D26 -3.10336 -0.00001 0.00000 -0.00154 -0.00154 -3.10490 D27 1.15961 0.00000 0.00000 -0.00164 -0.00164 1.15797 D28 -0.95825 0.00000 0.00000 -0.00158 -0.00158 -0.95983 D29 1.03508 -0.00001 0.00000 -0.00189 -0.00189 1.03319 D30 -0.98514 0.00000 0.00000 -0.00199 -0.00199 -0.98713 D31 -3.10300 0.00000 0.00000 -0.00193 -0.00193 -3.10492 D32 -1.11808 -0.00004 0.00000 -0.00133 -0.00133 -1.11941 D33 3.09577 0.00000 0.00000 -0.00085 -0.00085 3.09492 D34 -2.55076 -0.00003 0.00000 0.00031 0.00031 -2.55046 D35 1.66309 0.00000 0.00000 0.00078 0.00078 1.66387 D36 1.19398 0.00001 0.00000 0.00122 0.00122 1.19520 D37 -1.59323 0.00001 0.00000 0.00119 0.00119 -1.59204 D38 3.10230 0.00000 0.00000 0.00058 0.00057 3.10287 D39 0.31509 0.00000 0.00000 0.00054 0.00054 0.31563 D40 -0.62582 0.00001 0.00000 0.00118 0.00118 -0.62464 D41 2.87015 0.00001 0.00000 0.00115 0.00115 2.87130 D42 -0.07737 0.00003 0.00000 0.00135 0.00135 -0.07602 D43 -1.98534 0.00003 0.00000 0.00138 0.00138 -1.98396 D44 1.74257 0.00002 0.00000 0.00131 0.00131 1.74388 D45 -1.19496 -0.00001 0.00000 -0.00014 -0.00014 -1.19510 D46 -3.10294 0.00000 0.00000 -0.00011 -0.00011 -3.10305 D47 0.62498 -0.00001 0.00000 -0.00018 -0.00018 0.62480 D48 1.59225 0.00000 0.00000 -0.00010 -0.00010 1.59214 D49 -0.31573 0.00000 0.00000 -0.00007 -0.00007 -0.31580 D50 -2.87100 0.00000 0.00000 -0.00014 -0.00014 -2.87114 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003354 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-3.057141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767679 0.946979 2.078244 2 1 0 2.318501 0.030072 2.195022 3 1 0 2.371419 1.830602 2.171441 4 6 0 0.441926 0.993569 2.491088 5 6 0 -0.312061 2.146743 2.312822 6 1 0 -0.078672 0.063062 2.634623 7 1 0 -1.346672 2.144662 2.608359 8 1 0 0.167684 3.101942 2.419566 9 6 0 -0.501031 2.212055 0.302192 10 1 0 -1.052323 3.128684 0.185502 11 1 0 -1.104270 1.328078 0.209078 12 6 0 0.824733 2.165926 -0.110407 13 6 0 1.578728 1.012742 0.067828 14 1 0 1.345206 3.096518 -0.253743 15 1 0 2.613315 1.014918 -0.227768 16 1 0 1.098900 0.057616 -0.039339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074233 1.801462 0.000000 4 C 1.389328 2.130145 2.127379 0.000000 5 C 2.412421 3.378466 2.705734 1.389275 0.000000 6 H 2.121292 2.437370 3.056416 1.075856 2.121262 7 H 3.378557 4.251569 3.756825 2.130223 1.075996 8 H 2.705614 3.756703 2.556231 2.127337 1.074223 9 C 3.146716 4.036535 3.448270 2.676778 2.020546 10 H 4.036671 5.000202 4.165450 3.479543 2.457170 11 H 3.447769 4.164632 4.022911 2.776723 2.392393 12 C 2.676784 3.479686 2.776961 2.879017 2.676697 13 C 2.020346 2.457205 2.392162 2.676728 3.146591 14 H 3.199556 4.043123 2.921844 3.573850 3.199353 15 H 2.457114 2.631872 2.545597 3.479593 4.036515 16 H 2.392151 2.545693 3.106498 2.776811 3.447887 6 7 8 9 10 6 H 0.000000 7 H 2.437535 0.000000 8 H 3.056425 1.801473 0.000000 9 C 3.199498 2.457246 2.392144 0.000000 10 H 4.042799 2.631573 2.545619 1.075987 0.000000 11 H 2.921538 2.546001 3.106561 1.074236 1.801509 12 C 3.573984 3.479532 2.776437 1.389250 2.130212 13 C 3.199578 4.036522 3.447676 2.412193 3.378385 14 H 4.424018 4.042755 2.921158 2.121304 2.437645 15 H 4.043032 5.000144 4.164752 3.378335 4.251552 16 H 2.921776 4.164960 4.022598 2.705186 3.756297 11 12 13 14 15 11 H 0.000000 12 C 2.127231 0.000000 13 C 2.705156 1.389284 0.000000 14 H 3.056390 1.075844 2.121335 0.000000 15 H 3.756241 2.130169 1.075989 2.437587 0.000000 16 H 2.555337 2.127249 1.074237 3.056397 1.801496 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 -0.977816 1.205613 -0.256663 2 1 0 -1.302276 2.124870 0.198809 3 1 0 -0.823718 1.277780 -1.317334 4 6 0 -1.412490 -0.000961 0.277630 5 6 0 -0.976240 -1.206808 -0.256883 6 1 0 -1.804380 -0.001304 1.279573 7 1 0 -1.299381 -2.126698 0.198254 8 1 0 -0.821612 -1.278449 -1.317502 9 6 0 0.977884 -1.205461 0.256930 10 1 0 1.302173 -2.124992 -0.198093 11 1 0 0.823635 -1.277029 1.317622 12 6 0 1.412439 0.000870 -0.277808 13 6 0 0.976215 1.206732 0.256716 14 1 0 1.804153 0.001044 -1.279806 15 1 0 1.299437 2.126559 -0.198474 16 1 0 0.822012 1.278307 1.317416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907552 4.0337510 2.4717320 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 231.7605858611 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:\Computational Physical\Chair TS\chair_B_BERNY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000028 -0.000710 Ang= -0.08 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) = -231.619322456 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 -0.000030093 0.000001888 -0.000020320 2 1 0.000004371 0.000000235 -0.000007043 3 1 -0.000002950 0.000007304 0.000008040 4 6 -0.000005374 0.000036760 -0.000000332 5 6 0.000015711 -0.000039843 0.000014665 6 1 0.000001518 0.000005707 0.000001120 7 1 0.000004007 -0.000007321 -0.000001985 8 1 0.000008090 0.000004250 0.000015154 9 6 0.000019936 0.000016734 -0.000025108 10 1 0.000000943 0.000003117 0.000001617 11 1 -0.000006782 0.000004229 0.000003005 12 6 -0.000044768 -0.000016909 -0.000004413 13 6 0.000026444 -0.000007746 0.000025181 14 1 0.000000117 -0.000000379 -0.000002724 15 1 0.000004437 -0.000004482 0.000005438 16 1 0.000004395 -0.000003542 -0.000012295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044768 RMS 0.000014949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044347 RMS 0.000007192 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04031 0.00419 0.00950 0.01369 0.01489 Eigenvalues --- 0.01533 0.01738 0.02231 0.02591 0.02672 Eigenvalues --- 0.02755 0.03243 0.03538 0.04055 0.04348 Eigenvalues --- 0.05186 0.05880 0.06176 0.06313 0.06797 Eigenvalues --- 0.07277 0.07475 0.08339 0.08776 0.09793 Eigenvalues --- 0.11378 0.13944 0.15147 0.27997 0.29964 Eigenvalues --- 0.34010 0.34021 0.34140 0.34207 0.34521 Eigenvalues --- 0.34666 0.34685 0.35005 0.40913 0.54917 Eigenvalues --- 0.56623 0.72452 Eigenvectors required to have negative eigenvalues: R4 R9 D22 R10 A15 1 -0.50090 0.47770 -0.18699 0.15069 0.14857 D23 D39 D38 D20 D17 1 -0.14461 -0.14390 -0.14158 0.13498 0.13210 RFO step: Lambda0=1.689628499D-08 Lambda=-5.20315576D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020629 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R3 2.62545 -0.00001 0.00000 -0.00010 -0.00010 2.62535 R4 3.81790 -0.00001 0.00000 0.00028 0.00028 3.81818 R5 2.62535 -0.00004 0.00000 0.00003 0.00003 2.62537 R6 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R7 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R8 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R9 3.81828 0.00001 0.00000 -0.00024 -0.00024 3.81804 R10 4.52050 0.00001 0.00000 0.00021 0.00021 4.52071 R11 4.81052 0.00000 0.00000 0.00001 0.00001 4.81053 R12 5.24671 0.00000 0.00000 0.00088 0.00088 5.24758 R13 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R14 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R15 2.62530 -0.00001 0.00000 0.00003 0.00003 2.62533 R16 2.62537 0.00002 0.00000 -0.00005 -0.00005 2.62532 R17 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.03001 0.00000 0.00000 0.00001 0.00001 2.03003 A1 1.98649 0.00000 0.00000 0.00005 0.00005 1.98653 A2 2.07695 0.00000 0.00000 0.00012 0.00012 2.07707 A3 1.75546 -0.00002 0.00000 -0.00014 -0.00014 1.75532 A4 2.07480 -0.00001 0.00000 -0.00008 -0.00008 2.07473 A5 1.68315 0.00001 0.00000 0.00000 0.00000 1.68316 A6 1.77763 0.00001 0.00000 -0.00002 -0.00002 1.77760 A7 2.10318 0.00000 0.00000 -0.00001 -0.00001 2.10317 A8 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 A9 2.06283 0.00000 0.00000 0.00000 0.00000 2.06282 A10 2.07716 0.00000 0.00000 -0.00011 -0.00011 2.07705 A11 2.07482 0.00000 0.00000 -0.00006 -0.00006 2.07476 A12 1.77754 0.00000 0.00000 0.00008 0.00008 1.77762 A13 1.98651 0.00000 0.00000 -0.00001 -0.00001 1.98650 A14 1.75529 0.00000 0.00000 0.00003 0.00003 1.75532 A15 1.27458 0.00000 0.00000 -0.00007 -0.00007 1.27451 A16 1.28217 0.00000 0.00000 -0.00036 -0.00036 1.28181 A17 0.81928 0.00000 0.00000 -0.00012 -0.00012 0.81916 A18 1.75521 0.00000 0.00000 0.00006 0.00006 1.75527 A19 1.68321 0.00000 0.00000 -0.00006 -0.00006 1.68315 A20 1.77748 0.00000 0.00000 0.00014 0.00014 1.77762 A21 2.14102 0.00000 0.00000 -0.00012 -0.00012 2.14090 A22 1.98657 0.00000 0.00000 -0.00004 -0.00004 1.98654 A23 2.07719 0.00001 0.00000 -0.00012 -0.00012 2.07707 A24 2.07467 0.00000 0.00000 0.00007 0.00007 2.07475 A25 1.86645 0.00000 0.00000 0.00005 0.00005 1.86650 A26 1.51505 0.00000 0.00000 0.00016 0.00016 1.51521 A27 2.10294 0.00001 0.00000 0.00020 0.00020 2.10314 A28 2.06295 0.00000 0.00000 -0.00009 -0.00009 2.06285 A29 2.06295 -0.00001 0.00000 -0.00011 -0.00011 2.06284 A30 1.77771 -0.00001 0.00000 -0.00016 -0.00016 1.77754 A31 1.75535 0.00001 0.00000 -0.00015 -0.00015 1.75520 A32 1.68314 0.00001 0.00000 0.00002 0.00002 1.68315 A33 2.07706 0.00000 0.00000 0.00010 0.00010 2.07717 A34 2.07465 0.00000 0.00000 0.00009 0.00009 2.07474 A35 1.98654 -0.00001 0.00000 -0.00003 -0.00003 1.98652 D1 -3.10269 0.00000 0.00000 -0.00002 -0.00002 -3.10271 D2 -0.31555 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D3 0.62520 0.00000 0.00000 -0.00019 -0.00019 0.62501 D4 -2.87085 0.00000 0.00000 -0.00018 -0.00018 -2.87103 D5 -1.19472 -0.00001 0.00000 -0.00015 -0.00015 -1.19487 D6 1.59241 -0.00001 0.00000 -0.00014 -0.00014 1.59227 D7 3.10438 0.00000 0.00000 0.00021 0.00021 3.10458 D8 -1.03373 0.00000 0.00000 0.00021 0.00021 -1.03353 D9 0.98657 0.00000 0.00000 0.00015 0.00015 0.98672 D10 -1.15854 0.00000 0.00000 0.00023 0.00023 -1.15832 D11 0.98653 0.00000 0.00000 0.00022 0.00022 0.98676 D12 3.00683 0.00000 0.00000 0.00017 0.00017 3.00700 D13 0.95941 0.00000 0.00000 0.00014 0.00014 0.95955 D14 3.10449 0.00000 0.00000 0.00014 0.00014 3.10463 D15 -1.15840 0.00000 0.00000 0.00008 0.00008 -1.15832 D16 3.10270 0.00000 0.00000 -0.00003 -0.00003 3.10267 D17 -0.62472 0.00000 0.00000 -0.00038 -0.00038 -0.62510 D18 1.19490 0.00000 0.00000 -0.00007 -0.00007 1.19483 D19 0.31557 0.00000 0.00000 -0.00004 -0.00004 0.31553 D20 2.87134 0.00000 0.00000 -0.00039 -0.00039 2.87095 D21 -1.59223 -0.00001 0.00000 -0.00008 -0.00008 -1.59231 D22 2.24435 0.00000 0.00000 0.00011 0.00011 2.24446 D23 1.38644 0.00000 0.00000 0.00017 0.00017 1.38661 D24 -1.45410 0.00000 0.00000 -0.00026 -0.00026 -1.45436 D25 -2.31201 0.00000 0.00000 -0.00019 -0.00019 -2.31221 D26 -3.10490 0.00000 0.00000 0.00042 0.00042 -3.10448 D27 1.15797 0.00001 0.00000 0.00046 0.00046 1.15843 D28 -0.95983 0.00001 0.00000 0.00037 0.00037 -0.95946 D29 1.03319 0.00000 0.00000 0.00050 0.00050 1.03369 D30 -0.98713 0.00001 0.00000 0.00055 0.00055 -0.98658 D31 -3.10492 0.00001 0.00000 0.00045 0.00045 -3.10448 D32 -1.11941 0.00000 0.00000 -0.00005 -0.00005 -1.11946 D33 3.09492 0.00000 0.00000 0.00001 0.00001 3.09493 D34 -2.55046 -0.00001 0.00000 -0.00030 -0.00030 -2.55076 D35 1.66387 0.00000 0.00000 -0.00024 -0.00024 1.66363 D36 1.19520 -0.00001 0.00000 -0.00022 -0.00022 1.19498 D37 -1.59204 0.00000 0.00000 -0.00019 -0.00019 -1.59223 D38 3.10287 -0.00001 0.00000 -0.00010 -0.00010 3.10277 D39 0.31563 0.00000 0.00000 -0.00007 -0.00007 0.31556 D40 -0.62464 0.00000 0.00000 -0.00026 -0.00026 -0.62490 D41 2.87130 0.00000 0.00000 -0.00023 -0.00023 2.87107 D42 -0.07602 0.00001 0.00000 -0.00010 -0.00010 -0.07612 D43 -1.98396 0.00001 0.00000 0.00015 0.00015 -1.98381 D44 1.74388 0.00001 0.00000 -0.00015 -0.00015 1.74373 D45 -1.19510 0.00001 0.00000 0.00011 0.00011 -1.19499 D46 -3.10305 0.00001 0.00000 0.00036 0.00036 -3.10269 D47 0.62480 0.00001 0.00000 0.00006 0.00006 0.62486 D48 1.59214 0.00000 0.00000 0.00008 0.00008 1.59222 D49 -0.31580 0.00000 0.00000 0.00033 0.00033 -0.31547 D50 -2.87114 0.00000 0.00000 0.00003 0.00003 -2.87111 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.756775D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0203 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0205 -DE/DX = 0.0 ! ! R10 R(8,9) 2.3921 -DE/DX = 0.0 ! ! R11 R(8,10) 2.5456 -DE/DX = 0.0 ! ! R12 R(8,12) 2.7764 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8173 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0007 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5802 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8775 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4375 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8504 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5034 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.1896 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1912 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0123 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8787 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8456 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8189 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5709 -DE/DX = 0.0 ! ! A15 A(5,8,10) 73.0282 -DE/DX = 0.0 ! ! A16 A(5,8,12) 73.463 -DE/DX = 0.0 ! ! A17 A(10,8,12) 46.9413 -DE/DX = 0.0 ! ! A18 A(5,9,10) 100.5662 -DE/DX = 0.0 ! ! A19 A(5,9,11) 96.4406 -DE/DX = 0.0 ! ! A20 A(5,9,12) 101.842 -DE/DX = 0.0 ! ! A21 A(8,9,11) 122.6715 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8222 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.014 -DE/DX = 0.0 ! ! A24 A(11,9,12) 118.87 -DE/DX = 0.0 ! ! A25 A(8,12,13) 106.9398 -DE/DX = 0.0 ! ! A26 A(8,12,14) 86.8058 -DE/DX = 0.0 ! ! A27 A(9,12,13) 120.4895 -DE/DX = 0.0 ! ! A28 A(9,12,14) 118.1981 -DE/DX = 0.0 ! ! A29 A(13,12,14) 118.1981 -DE/DX = 0.0 ! ! A30 A(1,13,12) 101.8552 -DE/DX = 0.0 ! ! A31 A(1,13,15) 100.5744 -DE/DX = 0.0 ! ! A32 A(1,13,16) 96.4366 -DE/DX = 0.0 ! ! A33 A(12,13,15) 119.007 -DE/DX = 0.0 ! ! A34 A(12,13,16) 118.8687 -DE/DX = 0.0 ! ! A35 A(15,13,16) 113.8205 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7709 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0799 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.8212 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.4877 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4524 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2387 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.8676 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -59.2285 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.5261 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -66.3797 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.5242 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 172.2788 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.9701 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.874 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -66.3714 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.7716 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.7936 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4628 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.0808 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.5157 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -91.228 -DE/DX = 0.0 ! ! D22 D(4,5,8,10) 128.5917 -DE/DX = 0.0 ! ! D23 D(4,5,8,12) 79.4371 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -83.314 -DE/DX = 0.0 ! ! D25 D(7,5,8,12) -132.4686 -DE/DX = 0.0 ! ! D26 D(4,5,9,10) -177.8979 -DE/DX = 0.0 ! ! D27 D(4,5,9,11) 66.3466 -DE/DX = 0.0 ! ! D28 D(4,5,9,12) -54.9941 -DE/DX = 0.0 ! ! D29 D(7,5,9,10) 59.1972 -DE/DX = 0.0 ! ! D30 D(7,5,9,11) -56.5584 -DE/DX = 0.0 ! ! D31 D(7,5,9,12) -177.899 -DE/DX = 0.0 ! ! D32 D(5,8,12,13) -64.1375 -DE/DX = 0.0 ! ! D33 D(5,8,12,14) 177.3256 -DE/DX = 0.0 ! ! D34 D(10,8,12,13) -146.1303 -DE/DX = 0.0 ! ! D35 D(10,8,12,14) 95.3328 -DE/DX = 0.0 ! ! D36 D(5,9,12,13) 68.4801 -DE/DX = 0.0 ! ! D37 D(5,9,12,14) -91.2173 -DE/DX = 0.0 ! ! D38 D(10,9,12,13) 177.7816 -DE/DX = 0.0 ! ! D39 D(10,9,12,14) 18.0842 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -35.7893 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 164.5133 -DE/DX = 0.0 ! ! D42 D(8,12,13,1) -4.3554 -DE/DX = 0.0 ! ! D43 D(8,12,13,15) -113.6726 -DE/DX = 0.0 ! ! D44 D(8,12,13,16) 99.917 -DE/DX = 0.0 ! ! D45 D(9,12,13,1) -68.4742 -DE/DX = 0.0 ! ! D46 D(9,12,13,15) -177.7914 -DE/DX = 0.0 ! ! D47 D(9,12,13,16) 35.7982 -DE/DX = 0.0 ! ! D48 D(14,12,13,1) 91.2232 -DE/DX = 0.0 ! ! D49 D(14,12,13,15) -18.094 -DE/DX = 0.0 ! ! D50 D(14,12,13,16) -164.5044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767679 0.946979 2.078244 2 1 0 2.318501 0.030072 2.195022 3 1 0 2.371419 1.830602 2.171441 4 6 0 0.441926 0.993569 2.491088 5 6 0 -0.312061 2.146743 2.312822 6 1 0 -0.078672 0.063062 2.634623 7 1 0 -1.346672 2.144662 2.608359 8 1 0 0.167684 3.101942 2.419566 9 6 0 -0.501031 2.212055 0.302192 10 1 0 -1.052323 3.128684 0.185502 11 1 0 -1.104270 1.328078 0.209078 12 6 0 0.824733 2.165926 -0.110407 13 6 0 1.578728 1.012742 0.067828 14 1 0 1.345206 3.096518 -0.253743 15 1 0 2.613315 1.014918 -0.227768 16 1 0 1.098900 0.057616 -0.039339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074233 1.801462 0.000000 4 C 1.389328 2.130145 2.127379 0.000000 5 C 2.412421 3.378466 2.705734 1.389275 0.000000 6 H 2.121292 2.437370 3.056416 1.075856 2.121262 7 H 3.378557 4.251569 3.756825 2.130223 1.075996 8 H 2.705614 3.756703 2.556231 2.127337 1.074223 9 C 3.146716 4.036535 3.448270 2.676778 2.020546 10 H 4.036671 5.000202 4.165450 3.479543 2.457170 11 H 3.447769 4.164632 4.022911 2.776723 2.392393 12 C 2.676784 3.479686 2.776961 2.879017 2.676697 13 C 2.020346 2.457205 2.392162 2.676728 3.146591 14 H 3.199556 4.043123 2.921844 3.573850 3.199353 15 H 2.457114 2.631872 2.545597 3.479593 4.036515 16 H 2.392151 2.545693 3.106498 2.776811 3.447887 6 7 8 9 10 6 H 0.000000 7 H 2.437535 0.000000 8 H 3.056425 1.801473 0.000000 9 C 3.199498 2.457246 2.392144 0.000000 10 H 4.042799 2.631573 2.545619 1.075987 0.000000 11 H 2.921538 2.546001 3.106561 1.074236 1.801509 12 C 3.573984 3.479532 2.776437 1.389250 2.130212 13 C 3.199578 4.036522 3.447676 2.412193 3.378385 14 H 4.424018 4.042755 2.921158 2.121304 2.437645 15 H 4.043032 5.000144 4.164752 3.378335 4.251552 16 H 2.921776 4.164960 4.022598 2.705186 3.756297 11 12 13 14 15 11 H 0.000000 12 C 2.127231 0.000000 13 C 2.705156 1.389284 0.000000 14 H 3.056390 1.075844 2.121335 0.000000 15 H 3.756241 2.130169 1.075989 2.437587 0.000000 16 H 2.555337 2.127249 1.074237 3.056397 1.801496 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 -0.977816 1.205613 -0.256663 2 1 0 -1.302276 2.124870 0.198809 3 1 0 -0.823718 1.277780 -1.317334 4 6 0 -1.412490 -0.000961 0.277630 5 6 0 -0.976240 -1.206808 -0.256883 6 1 0 -1.804380 -0.001304 1.279573 7 1 0 -1.299381 -2.126698 0.198254 8 1 0 -0.821612 -1.278449 -1.317502 9 6 0 0.977884 -1.205461 0.256930 10 1 0 1.302173 -2.124992 -0.198093 11 1 0 0.823635 -1.277029 1.317622 12 6 0 1.412439 0.000870 -0.277808 13 6 0 0.976215 1.206732 0.256716 14 1 0 1.804153 0.001044 -1.279806 15 1 0 1.299437 2.126559 -0.198474 16 1 0 0.822012 1.278307 1.317416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907552 4.0337510 2.4717320 ********************************************************************** 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 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33710 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34108 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57354 0.88002 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12132 1.14695 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40631 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48863 1.61263 1.62742 1.67684 Alpha virt. eigenvalues -- 1.77718 1.95841 2.00062 2.28235 2.30815 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373138 0.387641 0.397078 0.438399 -0.112831 -0.042376 2 H 0.387641 0.471778 -0.024078 -0.044488 0.003386 -0.002379 3 H 0.397078 -0.024078 0.474390 -0.049715 0.000555 0.002274 4 C 0.438399 -0.044488 -0.049715 5.303723 0.438519 0.407689 5 C -0.112831 0.003386 0.000555 0.438519 5.373140 -0.042378 6 H -0.042376 -0.002379 0.002274 0.407689 -0.042378 0.468732 7 H 0.003384 -0.000062 -0.000042 -0.044474 0.387640 -0.002377 8 H 0.000556 -0.000042 0.001854 -0.049724 0.397087 0.002274 9 C -0.018444 0.000187 0.000460 -0.055801 0.093221 0.000215 10 H 0.000187 0.000000 -0.000011 0.001082 -0.010546 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006389 -0.020992 0.000398 12 C -0.055814 0.001084 -0.006387 -0.052659 -0.055819 0.000010 13 C 0.093390 -0.010548 -0.021011 -0.055818 -0.018448 0.000218 14 H 0.000217 -0.000016 0.000398 0.000010 0.000216 0.000004 15 H -0.010556 -0.000292 -0.000564 0.001083 0.000187 -0.000016 16 H -0.021012 -0.000563 0.000959 -0.006387 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003384 0.000556 -0.018444 0.000187 0.000461 -0.055814 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001854 0.000460 -0.000011 -0.000005 -0.006387 4 C -0.044474 -0.049724 -0.055801 0.001082 -0.006389 -0.052659 5 C 0.387640 0.397087 0.093221 -0.010546 -0.020992 -0.055819 6 H -0.002377 0.002274 0.000215 -0.000016 0.000398 0.000010 7 H 0.471741 -0.024078 -0.010539 -0.000292 -0.000562 0.001083 8 H -0.024078 0.474383 -0.021008 -0.000563 0.000959 -0.006394 9 C -0.010539 -0.021008 5.373168 0.387645 0.397094 0.438508 10 H -0.000292 -0.000563 0.387645 0.471733 -0.024072 -0.044474 11 H -0.000562 0.000959 0.397094 -0.024072 0.474376 -0.049741 12 C 0.001083 -0.006394 0.438508 -0.044474 -0.049741 5.303815 13 C 0.000187 0.000461 -0.112904 0.003386 0.000552 0.438391 14 H -0.000016 0.000398 -0.042362 -0.002376 0.002274 0.407686 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044479 16 H -0.000011 -0.000005 0.000553 -0.000042 0.001857 -0.049738 13 14 15 16 1 C 0.093390 0.000217 -0.010556 -0.021012 2 H -0.010548 -0.000016 -0.000292 -0.000563 3 H -0.021011 0.000398 -0.000564 0.000959 4 C -0.055818 0.000010 0.001083 -0.006387 5 C -0.018448 0.000216 0.000187 0.000461 6 H 0.000218 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112904 -0.042362 0.003387 0.000553 10 H 0.003386 -0.002376 -0.000062 -0.000042 11 H 0.000552 0.002274 -0.000042 0.001857 12 C 0.438391 0.407686 -0.044479 -0.049738 13 C 5.373160 -0.042360 0.387648 0.397089 14 H -0.042360 0.468693 -0.002377 0.002274 15 H 0.387648 -0.002377 0.471752 -0.024071 16 H 0.397089 0.002274 -0.024071 0.474394 Mulliken charges: 1 1 C -0.433416 2 H 0.218404 3 H 0.223845 4 C -0.225050 5 C -0.433397 6 H 0.207330 7 H 0.218418 8 H 0.223852 9 C -0.433380 10 H 0.218422 11 H 0.223843 12 C -0.225071 13 C -0.433393 14 H 0.207339 15 H 0.218412 16 H 0.223843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008833 4 C -0.017719 5 C 0.008873 9 C 0.008884 12 C -0.017732 13 C 0.008862 Electronic spatial extent (au): = 569.8764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0004 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6421 ZZ= -36.8763 XY= -0.0060 XZ= -2.0258 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3224 ZZ= 2.0882 XY= -0.0060 XZ= -2.0258 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0044 ZZZ= -0.0001 XYY= 0.0003 XXY= 0.0009 XXZ= 0.0017 XZZ= 0.0014 YZZ= 0.0006 YYZ= -0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6353 YYYY= -308.2059 ZZZZ= -86.5008 XXXY= -0.0407 XXXZ= -13.2379 YYYX= -0.0117 YYYZ= -0.0076 ZZZX= -2.6565 ZZZY= -0.0024 XXYY= -111.4760 XXZZ= -73.4630 YYZZ= -68.8267 XXYZ= -0.0040 YYXZ= -4.0253 ZZXY= -0.0027 N-N= 2.317605858611D+02 E-N=-1.001861953984D+03 KE= 2.312266614050D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP80|FTS|RHF|3-21G|C6H10|LT611|26-Nov-2013 |0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title C ard Required||0,1|C,1.7676790363,0.9469793377,2.0782438085|H,2.3185010 165,0.0300716013,2.1950217621|H,2.3714188118,1.8306020989,2.1714413938 |C,0.4419258723,0.9935685291,2.4910880905|C,-0.3120609192,2.1467427541 ,2.3128219169|H,-0.0786717133,0.0630617384,2.6346227476|H,-1.346672138 5,2.1446620276,2.6083593934|H,0.1676844538,3.1019418281,2.4195659697|C ,-0.5010309634,2.2120546081,0.3021923357|H,-1.0523225307,3.1286835505, 0.1855019247|H,-1.1042703252,1.328077701,0.2090781113|C,0.8247328714,2 .1659257429,-0.1104070043|C,1.578728332,1.012741838,0.0678284653|H,1.3 452064208,3.096517752,-0.2537425966|H,2.6133153282,1.0149180224,-0.227 7684412|H,1.0989002471,0.0576157499,-0.0393385674||Version=EM64W-G09Re vD.01|State=1-A|HF=-231.6193225|RMSD=6.198e-009|RMSF=1.495e-005|Dipole =-0.0001386,0.0000618,-0.0001064|Quadrupole=2.2823231,2.0557596,-4.338 0826,-0.2073337,-0.6051459,0.2813695|PG=C01 [X(C6H10)]||@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 2 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 16:19:28 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:\Computational Physical\Chair TS\chair_B_BERNY.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7676790363,0.9469793377,2.0782438085 H,0,2.3185010165,0.0300716013,2.1950217621 H,0,2.3714188118,1.8306020989,2.1714413938 C,0,0.4419258723,0.9935685291,2.4910880905 C,0,-0.3120609192,2.1467427541,2.3128219169 H,0,-0.0786717133,0.0630617384,2.6346227476 H,0,-1.3466721385,2.1446620276,2.6083593934 H,0,0.1676844538,3.1019418281,2.4195659697 C,0,-0.5010309634,2.2120546081,0.3021923357 H,0,-1.0523225307,3.1286835505,0.1855019247 H,0,-1.1042703252,1.328077701,0.2090781113 C,0,0.8247328714,2.1659257429,-0.1104070043 C,0,1.578728332,1.012741838,0.0678284653 H,0,1.3452064208,3.096517752,-0.2537425966 H,0,2.6133153282,1.0149180224,-0.2277684412 H,0,1.0989002471,0.0576157499,-0.0393385674 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0203 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(8,9) 2.3921 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.5456 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.7764 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8173 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0007 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5802 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8775 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4375 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8504 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5034 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.1896 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1912 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0123 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8787 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8456 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8189 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5709 calculate D2E/DX2 analytically ! ! A15 A(5,8,10) 73.0282 calculate D2E/DX2 analytically ! ! A16 A(5,8,12) 73.463 calculate D2E/DX2 analytically ! ! A17 A(10,8,12) 46.9413 calculate D2E/DX2 analytically ! ! A18 A(5,9,10) 100.5662 calculate D2E/DX2 analytically ! ! A19 A(5,9,11) 96.4406 calculate D2E/DX2 analytically ! ! A20 A(5,9,12) 101.842 calculate D2E/DX2 analytically ! ! A21 A(8,9,11) 122.6715 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 113.8222 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.014 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 118.87 calculate D2E/DX2 analytically ! ! A25 A(8,12,13) 106.9398 calculate D2E/DX2 analytically ! ! A26 A(8,12,14) 86.8058 calculate D2E/DX2 analytically ! ! A27 A(9,12,13) 120.4895 calculate D2E/DX2 analytically ! ! A28 A(9,12,14) 118.1981 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 118.1981 calculate D2E/DX2 analytically ! ! A30 A(1,13,12) 101.8552 calculate D2E/DX2 analytically ! ! A31 A(1,13,15) 100.5744 calculate D2E/DX2 analytically ! ! A32 A(1,13,16) 96.4366 calculate D2E/DX2 analytically ! ! A33 A(12,13,15) 119.007 calculate D2E/DX2 analytically ! ! A34 A(12,13,16) 118.8687 calculate D2E/DX2 analytically ! ! A35 A(15,13,16) 113.8205 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7709 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0799 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.8212 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.4877 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -68.4524 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 91.2387 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.8676 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -59.2285 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 56.5261 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -66.3797 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 56.5242 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 172.2788 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 54.9701 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 177.874 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -66.3714 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.7716 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -35.7936 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 68.4628 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 18.0808 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 164.5157 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -91.228 calculate D2E/DX2 analytically ! ! D22 D(4,5,8,10) 128.5917 calculate D2E/DX2 analytically ! ! D23 D(4,5,8,12) 79.4371 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -83.314 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,12) -132.4686 calculate D2E/DX2 analytically ! ! D26 D(4,5,9,10) -177.8979 calculate D2E/DX2 analytically ! ! D27 D(4,5,9,11) 66.3466 calculate D2E/DX2 analytically ! ! D28 D(4,5,9,12) -54.9941 calculate D2E/DX2 analytically ! ! D29 D(7,5,9,10) 59.1972 calculate D2E/DX2 analytically ! ! D30 D(7,5,9,11) -56.5584 calculate D2E/DX2 analytically ! ! D31 D(7,5,9,12) -177.899 calculate D2E/DX2 analytically ! ! D32 D(5,8,12,13) -64.1375 calculate D2E/DX2 analytically ! ! D33 D(5,8,12,14) 177.3256 calculate D2E/DX2 analytically ! ! D34 D(10,8,12,13) -146.1303 calculate D2E/DX2 analytically ! ! D35 D(10,8,12,14) 95.3328 calculate D2E/DX2 analytically ! ! D36 D(5,9,12,13) 68.4801 calculate D2E/DX2 analytically ! ! D37 D(5,9,12,14) -91.2173 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,13) 177.7816 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,14) 18.0842 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -35.7893 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 164.5133 calculate D2E/DX2 analytically ! ! D42 D(8,12,13,1) -4.3554 calculate D2E/DX2 analytically ! ! D43 D(8,12,13,15) -113.6726 calculate D2E/DX2 analytically ! ! D44 D(8,12,13,16) 99.917 calculate D2E/DX2 analytically ! ! D45 D(9,12,13,1) -68.4742 calculate D2E/DX2 analytically ! ! D46 D(9,12,13,15) -177.7914 calculate D2E/DX2 analytically ! ! D47 D(9,12,13,16) 35.7982 calculate D2E/DX2 analytically ! ! D48 D(14,12,13,1) 91.2232 calculate D2E/DX2 analytically ! ! D49 D(14,12,13,15) -18.094 calculate D2E/DX2 analytically ! ! D50 D(14,12,13,16) -164.5044 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 1.767679 0.946979 2.078244 2 1 0 2.318501 0.030072 2.195022 3 1 0 2.371419 1.830602 2.171441 4 6 0 0.441926 0.993569 2.491088 5 6 0 -0.312061 2.146743 2.312822 6 1 0 -0.078672 0.063062 2.634623 7 1 0 -1.346672 2.144662 2.608359 8 1 0 0.167684 3.101942 2.419566 9 6 0 -0.501031 2.212055 0.302192 10 1 0 -1.052323 3.128684 0.185502 11 1 0 -1.104270 1.328078 0.209078 12 6 0 0.824733 2.165926 -0.110407 13 6 0 1.578728 1.012742 0.067828 14 1 0 1.345206 3.096518 -0.253743 15 1 0 2.613315 1.014918 -0.227768 16 1 0 1.098900 0.057616 -0.039339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074233 1.801462 0.000000 4 C 1.389328 2.130145 2.127379 0.000000 5 C 2.412421 3.378466 2.705734 1.389275 0.000000 6 H 2.121292 2.437370 3.056416 1.075856 2.121262 7 H 3.378557 4.251569 3.756825 2.130223 1.075996 8 H 2.705614 3.756703 2.556231 2.127337 1.074223 9 C 3.146716 4.036535 3.448270 2.676778 2.020546 10 H 4.036671 5.000202 4.165450 3.479543 2.457170 11 H 3.447769 4.164632 4.022911 2.776723 2.392393 12 C 2.676784 3.479686 2.776961 2.879017 2.676697 13 C 2.020346 2.457205 2.392162 2.676728 3.146591 14 H 3.199556 4.043123 2.921844 3.573850 3.199353 15 H 2.457114 2.631872 2.545597 3.479593 4.036515 16 H 2.392151 2.545693 3.106498 2.776811 3.447887 6 7 8 9 10 6 H 0.000000 7 H 2.437535 0.000000 8 H 3.056425 1.801473 0.000000 9 C 3.199498 2.457246 2.392144 0.000000 10 H 4.042799 2.631573 2.545619 1.075987 0.000000 11 H 2.921538 2.546001 3.106561 1.074236 1.801509 12 C 3.573984 3.479532 2.776437 1.389250 2.130212 13 C 3.199578 4.036522 3.447676 2.412193 3.378385 14 H 4.424018 4.042755 2.921158 2.121304 2.437645 15 H 4.043032 5.000144 4.164752 3.378335 4.251552 16 H 2.921776 4.164960 4.022598 2.705186 3.756297 11 12 13 14 15 11 H 0.000000 12 C 2.127231 0.000000 13 C 2.705156 1.389284 0.000000 14 H 3.056390 1.075844 2.121335 0.000000 15 H 3.756241 2.130169 1.075989 2.437587 0.000000 16 H 2.555337 2.127249 1.074237 3.056397 1.801496 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 -0.977816 1.205613 -0.256663 2 1 0 -1.302276 2.124870 0.198809 3 1 0 -0.823718 1.277780 -1.317334 4 6 0 -1.412490 -0.000961 0.277630 5 6 0 -0.976240 -1.206808 -0.256883 6 1 0 -1.804380 -0.001304 1.279573 7 1 0 -1.299381 -2.126698 0.198254 8 1 0 -0.821612 -1.278449 -1.317502 9 6 0 0.977884 -1.205461 0.256930 10 1 0 1.302173 -2.124992 -0.198093 11 1 0 0.823635 -1.277029 1.317622 12 6 0 1.412439 0.000870 -0.277808 13 6 0 0.976215 1.206732 0.256716 14 1 0 1.804153 0.001044 -1.279806 15 1 0 1.299437 2.126559 -0.198474 16 1 0 0.822012 1.278307 1.317416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907552 4.0337510 2.4717320 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 231.7605858611 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:\Computational Physical\Chair TS\chair_B_BERNY.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) = -231.619322456 A.U. after 1 cycles NFock= 1 Conv=0.13D-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 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 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.25D-10 5.64D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.75D-11 2.37D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.35D-12 5.02D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.64D-14 7.80D-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= 4.84D-02 1.03D-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= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 301 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 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33710 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34108 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57354 0.88002 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12132 1.14695 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40631 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48863 1.61263 1.62742 1.67684 Alpha virt. eigenvalues -- 1.77718 1.95841 2.00062 2.28235 2.30815 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373138 0.387641 0.397078 0.438399 -0.112831 -0.042376 2 H 0.387641 0.471778 -0.024078 -0.044488 0.003386 -0.002379 3 H 0.397078 -0.024078 0.474390 -0.049715 0.000555 0.002274 4 C 0.438399 -0.044488 -0.049715 5.303723 0.438519 0.407689 5 C -0.112831 0.003386 0.000555 0.438519 5.373140 -0.042378 6 H -0.042376 -0.002379 0.002274 0.407689 -0.042378 0.468732 7 H 0.003384 -0.000062 -0.000042 -0.044474 0.387640 -0.002377 8 H 0.000556 -0.000042 0.001854 -0.049724 0.397087 0.002274 9 C -0.018444 0.000187 0.000460 -0.055801 0.093221 0.000215 10 H 0.000187 0.000000 -0.000011 0.001082 -0.010546 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006389 -0.020992 0.000398 12 C -0.055814 0.001084 -0.006387 -0.052659 -0.055819 0.000010 13 C 0.093390 -0.010548 -0.021011 -0.055818 -0.018448 0.000218 14 H 0.000217 -0.000016 0.000398 0.000010 0.000216 0.000004 15 H -0.010556 -0.000292 -0.000564 0.001083 0.000187 -0.000016 16 H -0.021012 -0.000563 0.000959 -0.006387 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003384 0.000556 -0.018444 0.000187 0.000461 -0.055814 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001854 0.000460 -0.000011 -0.000005 -0.006387 4 C -0.044474 -0.049724 -0.055801 0.001082 -0.006389 -0.052659 5 C 0.387640 0.397087 0.093221 -0.010546 -0.020992 -0.055819 6 H -0.002377 0.002274 0.000215 -0.000016 0.000398 0.000010 7 H 0.471741 -0.024078 -0.010539 -0.000292 -0.000562 0.001083 8 H -0.024078 0.474383 -0.021008 -0.000563 0.000959 -0.006394 9 C -0.010539 -0.021008 5.373168 0.387645 0.397094 0.438508 10 H -0.000292 -0.000563 0.387645 0.471733 -0.024072 -0.044474 11 H -0.000562 0.000959 0.397094 -0.024072 0.474376 -0.049741 12 C 0.001083 -0.006394 0.438508 -0.044474 -0.049741 5.303815 13 C 0.000187 0.000461 -0.112904 0.003386 0.000552 0.438391 14 H -0.000016 0.000398 -0.042362 -0.002376 0.002274 0.407686 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044479 16 H -0.000011 -0.000005 0.000553 -0.000042 0.001857 -0.049738 13 14 15 16 1 C 0.093390 0.000217 -0.010556 -0.021012 2 H -0.010548 -0.000016 -0.000292 -0.000563 3 H -0.021011 0.000398 -0.000564 0.000959 4 C -0.055818 0.000010 0.001083 -0.006387 5 C -0.018448 0.000216 0.000187 0.000461 6 H 0.000218 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112904 -0.042362 0.003387 0.000553 10 H 0.003386 -0.002376 -0.000062 -0.000042 11 H 0.000552 0.002274 -0.000042 0.001857 12 C 0.438391 0.407686 -0.044479 -0.049738 13 C 5.373160 -0.042360 0.387648 0.397089 14 H -0.042360 0.468693 -0.002377 0.002274 15 H 0.387648 -0.002377 0.471752 -0.024071 16 H 0.397089 0.002274 -0.024071 0.474394 Mulliken charges: 1 1 C -0.433416 2 H 0.218404 3 H 0.223845 4 C -0.225050 5 C -0.433397 6 H 0.207330 7 H 0.218418 8 H 0.223852 9 C -0.433380 10 H 0.218422 11 H 0.223843 12 C -0.225071 13 C -0.433394 14 H 0.207339 15 H 0.218412 16 H 0.223843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008833 4 C -0.017719 5 C 0.008873 9 C 0.008884 12 C -0.017732 13 C 0.008862 APT charges: 1 1 C 0.084203 2 H 0.017995 3 H -0.009727 4 C -0.212428 5 C 0.084143 6 H 0.027446 7 H 0.018061 8 H -0.009710 9 C 0.084193 10 H 0.018058 11 H -0.009713 12 C -0.212486 13 C 0.084194 14 H 0.027479 15 H 0.018016 16 H -0.009724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092470 4 C -0.184982 5 C 0.092494 9 C 0.092539 12 C -0.185006 13 C 0.092486 Electronic spatial extent (au): = 569.8764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0004 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6421 ZZ= -36.8763 XY= -0.0060 XZ= -2.0258 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3224 ZZ= 2.0882 XY= -0.0060 XZ= -2.0258 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0044 ZZZ= -0.0001 XYY= 0.0003 XXY= 0.0009 XXZ= 0.0017 XZZ= 0.0014 YZZ= 0.0006 YYZ= -0.0007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6353 YYYY= -308.2059 ZZZZ= -86.5008 XXXY= -0.0407 XXXZ= -13.2379 YYYX= -0.0117 YYYZ= -0.0076 ZZZX= -2.6565 ZZZY= -0.0024 XXYY= -111.4760 XXZZ= -73.4630 YYZZ= -68.8267 XXYZ= -0.0040 YYXZ= -4.0253 ZZXY= -0.0027 N-N= 2.317605858611D+02 E-N=-1.001861953955D+03 KE= 2.312266613931D+02 Exact polarizability: 64.161 -0.006 70.939 -5.803 -0.004 49.764 Approx polarizability: 63.868 -0.005 69.190 -7.400 -0.005 45.877 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 --- -817.9859 0.0003 0.0003 0.0004 0.5335 1.1041 Low frequencies --- 3.1626 209.5763 396.0003 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0460550 2.5576036 0.4527925 Diagonal vibrational hyperpolarizability: -0.0013263 0.0293096 -0.0031854 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 -- -817.9859 209.5762 396.0003 Red. masses -- 9.8856 2.2190 6.7647 Frc consts -- 3.8971 0.0574 0.6250 IR Inten -- 5.8620 1.5758 0.0000 Raman Activ -- 0.0001 0.0000 16.9159 Depolar (P) -- 0.2751 0.5160 0.3840 Depolar (U) -- 0.4315 0.6807 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 3 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 6 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 10 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 11 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 14 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.2022 422.0725 497.1152 Red. masses -- 4.3763 1.9979 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3535 0.0000 Raman Activ -- 17.2191 0.0000 3.8785 Depolar (P) -- 0.7500 0.4625 0.5424 Depolar (U) -- 0.8571 0.6324 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 3 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 11 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1218 574.8531 876.1761 Red. masses -- 1.5774 2.6374 1.6026 Frc consts -- 0.2592 0.5135 0.7249 IR Inten -- 1.2916 0.0000 171.5073 Raman Activ -- 0.0000 36.2139 0.0176 Depolar (P) -- 0.6817 0.7495 0.7224 Depolar (U) -- 0.8107 0.8568 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.03 -0.01 2 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.37 0.03 0.12 3 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.15 0.03 -0.03 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.03 -0.01 6 1 0.36 0.00 0.06 0.58 0.00 0.13 0.35 0.00 0.18 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.38 -0.03 0.12 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.15 -0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.35 0.03 0.11 11 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.14 0.00 -0.01 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.31 0.00 0.17 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.35 -0.03 0.11 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.13 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6506 905.1952 909.6425 Red. masses -- 1.3915 1.1816 1.1447 Frc consts -- 0.6301 0.5704 0.5581 IR Inten -- 0.3060 30.2208 0.0001 Raman Activ -- 9.7328 0.0000 0.7414 Depolar (P) -- 0.7222 0.3093 0.7500 Depolar (U) -- 0.8387 0.4724 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 2 1 -0.29 0.02 -0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.26 3 1 0.13 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 4 6 0.10 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 6 0.00 -0.03 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 6 1 -0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 0.06 0.00 7 1 -0.29 -0.02 -0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.26 8 1 0.13 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 9 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 10 1 0.32 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 11 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.19 0.07 12 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 14 1 0.43 0.00 0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 15 1 0.32 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.25 16 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1590 1087.1228 1097.1039 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3556 0.9029 IR Inten -- 3.4750 0.0000 38.3888 Raman Activ -- 0.0000 36.4225 0.0000 Depolar (P) -- 0.6942 0.1282 0.5375 Depolar (U) -- 0.8195 0.2273 0.6991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 3 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 6 1 0.00 -0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 7 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 8 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 -0.24 -0.08 -0.05 9 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 11 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 15 1 0.01 0.15 0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3999 1135.3294 1137.3017 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0002 4.2950 2.7778 Raman Activ -- 3.5597 0.0000 0.0000 Depolar (P) -- 0.7500 0.5509 0.7348 Depolar (U) -- 0.8571 0.7104 0.8471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 2 1 0.26 0.16 -0.10 0.32 0.27 -0.10 -0.24 -0.12 0.06 3 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 -0.26 -0.16 0.10 0.31 0.27 -0.10 -0.24 -0.12 0.06 11 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.10 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9085 1221.9744 1247.3379 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9846 12.5998 7.7118 Depolar (P) -- 0.6645 0.0863 0.7500 Depolar (U) -- 0.7984 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.07 -0.09 3 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 8 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 11 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 16 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1285 1367.7687 1391.5273 Red. masses -- 1.3422 1.4596 1.8721 Frc consts -- 1.2697 1.6088 2.1358 IR Inten -- 6.2051 2.9393 0.0000 Raman Activ -- 0.0001 0.0000 23.8913 Depolar (P) -- 0.7169 0.6814 0.2107 Depolar (U) -- 0.8351 0.8105 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 3 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 11 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8021 1414.3878 1575.1792 Red. masses -- 1.3656 1.9621 1.4008 Frc consts -- 1.6037 2.3126 2.0478 IR Inten -- 0.0000 1.1715 4.9086 Raman Activ -- 26.1174 0.0011 0.0000 Depolar (P) -- 0.7500 0.6434 0.4775 Depolar (U) -- 0.8571 0.7830 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 3 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 6 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 11 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9303 1677.6769 1679.4399 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3746 2.0325 IR Inten -- 0.0000 0.1986 11.5353 Raman Activ -- 18.3160 0.0003 0.0003 Depolar (P) -- 0.7500 0.7392 0.7496 Depolar (U) -- 0.8571 0.8501 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 2 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 3 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 10 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 11 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 13 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6818 1731.9286 3299.2255 Red. masses -- 1.2185 2.5157 1.0605 Frc consts -- 2.0279 4.4460 6.8009 IR Inten -- 0.0002 0.0000 18.9743 Raman Activ -- 18.7486 3.3296 0.0363 Depolar (P) -- 0.7470 0.7500 0.7392 Depolar (U) -- 0.8552 0.8571 0.8500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 2 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 0.11 -0.33 -0.17 3 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.05 -0.01 0.26 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 6 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 7 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.11 0.31 -0.16 8 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 9 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 0.00 0.03 -0.01 10 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.11 -0.31 -0.16 11 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.25 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 14 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 15 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.33 -0.17 16 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.05 0.01 0.26 34 35 36 A A A Frequencies -- 3299.7226 3304.0206 3306.0875 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8397 6.8075 IR Inten -- 0.0128 0.0022 42.1601 Raman Activ -- 48.7008 148.8692 0.0040 Depolar (P) -- 0.7500 0.2696 0.4385 Depolar (U) -- 0.8571 0.4247 0.6097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 1 0.11 -0.31 -0.16 -0.10 0.29 0.15 -0.11 0.31 0.16 3 1 -0.05 -0.01 0.31 0.04 0.01 -0.23 0.05 0.02 -0.33 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 6 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 7 1 -0.11 -0.33 0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 8 1 0.05 -0.01 -0.33 0.04 -0.01 -0.23 -0.06 0.02 0.33 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 -0.11 0.33 0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 11 1 0.05 0.01 -0.33 -0.04 -0.01 0.23 0.06 0.02 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 15 1 0.11 0.31 -0.16 0.10 0.30 -0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.31 -0.04 0.01 0.23 -0.05 0.01 0.33 37 38 39 A A A Frequencies -- 3316.9114 3319.4991 3372.5520 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4695 IR Inten -- 26.5724 0.0060 6.2273 Raman Activ -- 0.0911 320.1975 0.0021 Depolar (P) -- 0.1052 0.1412 0.5942 Depolar (U) -- 0.1904 0.2474 0.7455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 3 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.36 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 7 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 11 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 -0.06 -0.03 0.36 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 16 1 0.04 -0.01 -0.21 -0.04 0.02 0.27 0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1801 3378.5407 3383.0566 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4891 7.4997 IR Inten -- 0.0001 0.0007 43.2802 Raman Activ -- 124.7639 93.1537 0.0015 Depolar (P) -- 0.6441 0.7500 0.6227 Depolar (U) -- 0.7835 0.8571 0.7675 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 1 -0.10 0.29 0.14 -0.09 0.27 0.13 0.09 -0.27 -0.13 3 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 0.06 0.03 -0.36 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.09 -0.28 0.14 0.10 0.28 -0.13 0.09 0.27 -0.13 8 1 -0.06 0.03 0.34 0.06 -0.03 -0.38 0.06 -0.03 -0.37 9 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 10 1 0.10 -0.29 -0.14 0.09 -0.27 -0.13 0.09 -0.27 -0.13 11 1 0.06 0.03 -0.35 0.05 0.03 -0.37 0.06 0.03 -0.36 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.09 0.28 -0.13 -0.10 -0.28 0.14 0.09 0.27 -0.13 16 1 0.06 -0.03 -0.34 -0.06 0.03 0.38 0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12512 447.41016 730.15245 X 0.99990 -0.00042 -0.01382 Y 0.00042 1.00000 -0.00001 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59076 4.03375 2.47173 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.1 (Joules/Mol) 95.77200 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 569.76 603.14 607.27 715.24 (Kelvin) 759.85 827.08 1260.62 1261.30 1302.37 1308.77 1466.34 1564.13 1578.49 1593.30 1633.48 1636.32 1676.04 1758.15 1794.64 1823.11 1967.91 2002.09 2031.27 2034.99 2266.33 2310.57 2413.80 2416.34 2418.12 2491.86 4746.84 4747.56 4753.74 4756.72 4772.29 4776.01 4852.34 4860.44 4860.96 4867.46 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813596D-57 -57.089591 -131.453641 Total V=0 0.129327D+14 13.111691 30.190784 Vib (Bot) 0.216990D-69 -69.663560 -160.406274 Vib (Bot) 1 0.947865D+00 -0.023254 -0.053543 Vib (Bot) 2 0.451405D+00 -0.345433 -0.795390 Vib (Bot) 3 0.419121D+00 -0.377661 -0.869596 Vib (Bot) 4 0.415357D+00 -0.381578 -0.878616 Vib (Bot) 5 0.331459D+00 -0.479570 -1.104250 Vib (Bot) 6 0.303355D+00 -0.518048 -1.192850 Vib (Bot) 7 0.266445D+00 -0.574392 -1.322587 Vib (V=0) 0.344923D+01 0.537722 1.238151 Vib (V=0) 1 0.157166D+01 0.196358 0.452130 Vib (V=0) 2 0.117362D+01 0.069528 0.160095 Vib (V=0) 3 0.115243D+01 0.061614 0.141871 Vib (V=0) 4 0.115002D+01 0.060704 0.139776 Vib (V=0) 5 0.109989D+01 0.041348 0.095208 Vib (V=0) 6 0.108483D+01 0.035361 0.081422 Vib (V=0) 7 0.106656D+01 0.027986 0.064441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128284D+06 5.108172 11.762000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030101 0.000001883 -0.000020314 2 1 0.000004372 0.000000236 -0.000007045 3 1 -0.000002946 0.000007307 0.000008039 4 6 -0.000005377 0.000036753 -0.000000335 5 6 0.000015708 -0.000039849 0.000014668 6 1 0.000001523 0.000005713 0.000001118 7 1 0.000004010 -0.000007319 -0.000001986 8 1 0.000008091 0.000004254 0.000015153 9 6 0.000019928 0.000016731 -0.000025104 10 1 0.000000943 0.000003117 0.000001615 11 1 -0.000006778 0.000004232 0.000003006 12 6 -0.000044773 -0.000016915 -0.000004415 13 6 0.000026442 -0.000007750 0.000025184 14 1 0.000000121 -0.000000373 -0.000002727 15 1 0.000004441 -0.000004480 0.000005437 16 1 0.000004395 -0.000003539 -0.000012295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044773 RMS 0.000014950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044346 RMS 0.000007192 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 --- -0.06194 0.00481 0.00873 0.01076 0.01332 Eigenvalues --- 0.01543 0.01811 0.02433 0.02777 0.03081 Eigenvalues --- 0.03345 0.03989 0.04394 0.04720 0.05032 Eigenvalues --- 0.06075 0.06256 0.06543 0.06671 0.07118 Eigenvalues --- 0.07623 0.08315 0.09090 0.09351 0.09842 Eigenvalues --- 0.12542 0.14191 0.16189 0.31887 0.33636 Eigenvalues --- 0.36029 0.38735 0.38917 0.39125 0.39188 Eigenvalues --- 0.39346 0.39604 0.39683 0.39801 0.44051 Eigenvalues --- 0.47866 0.53382 Eigenvectors required to have negative eigenvalues: R4 R9 R10 D22 R3 1 -0.54713 0.44171 0.16193 -0.15633 0.14526 R16 D38 R5 R15 D39 1 0.14104 -0.13947 -0.13791 -0.13734 -0.13260 Angle between quadratic step and forces= 72.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019281 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R3 2.62545 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R4 3.81790 -0.00001 0.00000 0.00016 0.00016 3.81806 R5 2.62535 -0.00004 0.00000 -0.00001 -0.00001 2.62534 R6 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R7 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R8 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R9 3.81828 0.00001 0.00000 -0.00022 -0.00022 3.81806 R10 4.52050 0.00001 0.00000 0.00020 0.00020 4.52070 R11 4.81052 0.00000 0.00000 0.00008 0.00008 4.81060 R12 5.24671 0.00000 0.00000 0.00082 0.00082 5.24753 R13 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R15 2.62530 -0.00001 0.00000 0.00003 0.00003 2.62534 R16 2.62537 0.00002 0.00000 -0.00003 -0.00003 2.62534 R17 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 1.98649 0.00000 0.00000 0.00003 0.00003 1.98651 A2 2.07695 0.00000 0.00000 0.00012 0.00012 2.07707 A3 1.75546 -0.00002 0.00000 -0.00017 -0.00017 1.75528 A4 2.07480 -0.00001 0.00000 -0.00006 -0.00006 2.07474 A5 1.68315 0.00001 0.00000 0.00001 0.00001 1.68316 A6 1.77763 0.00001 0.00000 0.00000 0.00000 1.77762 A7 2.10318 0.00000 0.00000 -0.00004 -0.00004 2.10314 A8 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A9 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A10 2.07716 0.00000 0.00000 -0.00008 -0.00008 2.07707 A11 2.07482 0.00000 0.00000 -0.00008 -0.00008 2.07474 A12 1.77754 0.00000 0.00000 0.00008 0.00008 1.77762 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A14 1.75529 0.00000 0.00000 -0.00001 -0.00001 1.75528 A15 1.27458 0.00000 0.00000 -0.00007 -0.00007 1.27451 A16 1.28217 0.00000 0.00000 -0.00032 -0.00032 1.28185 A17 0.81928 0.00000 0.00000 -0.00011 -0.00011 0.81917 A18 1.75521 0.00000 0.00000 0.00007 0.00007 1.75528 A19 1.68321 0.00000 0.00000 -0.00005 -0.00005 1.68316 A20 1.77748 0.00000 0.00000 0.00015 0.00015 1.77762 A21 2.14102 0.00000 0.00000 -0.00010 -0.00010 2.14092 A22 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A23 2.07719 0.00001 0.00000 -0.00011 -0.00011 2.07707 A24 2.07467 0.00000 0.00000 0.00007 0.00007 2.07474 A25 1.86645 0.00000 0.00000 -0.00005 -0.00005 1.86640 A26 1.51505 0.00000 0.00000 0.00015 0.00015 1.51520 A27 2.10294 0.00001 0.00000 0.00020 0.00020 2.10314 A28 2.06295 0.00000 0.00000 -0.00012 -0.00012 2.06283 A29 2.06295 -0.00001 0.00000 -0.00012 -0.00012 2.06283 A30 1.77771 -0.00001 0.00000 -0.00008 -0.00008 1.77762 A31 1.75535 0.00001 0.00000 -0.00007 -0.00007 1.75528 A32 1.68314 0.00001 0.00000 0.00002 0.00002 1.68316 A33 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A34 2.07465 0.00000 0.00000 0.00009 0.00009 2.07474 A35 1.98654 -0.00001 0.00000 -0.00003 -0.00003 1.98651 D1 -3.10269 0.00000 0.00000 0.00000 0.00000 -3.10268 D2 -0.31555 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D3 0.62520 0.00000 0.00000 -0.00017 -0.00017 0.62503 D4 -2.87085 0.00000 0.00000 -0.00018 -0.00018 -2.87103 D5 -1.19472 -0.00001 0.00000 -0.00015 -0.00015 -1.19487 D6 1.59241 -0.00001 0.00000 -0.00017 -0.00017 1.59224 D7 3.10438 0.00000 0.00000 0.00016 0.00016 3.10453 D8 -1.03373 0.00000 0.00000 0.00011 0.00011 -1.03362 D9 0.98657 0.00000 0.00000 0.00007 0.00007 0.98664 D10 -1.15854 0.00000 0.00000 0.00015 0.00015 -1.15839 D11 0.98653 0.00000 0.00000 0.00011 0.00011 0.98664 D12 3.00683 0.00000 0.00000 0.00007 0.00007 3.00690 D13 0.95941 0.00000 0.00000 0.00009 0.00009 0.95950 D14 3.10449 0.00000 0.00000 0.00005 0.00005 3.10453 D15 -1.15840 0.00000 0.00000 0.00001 0.00001 -1.15839 D16 3.10270 0.00000 0.00000 -0.00002 -0.00002 3.10268 D17 -0.62472 0.00000 0.00000 -0.00032 -0.00032 -0.62503 D18 1.19490 0.00000 0.00000 -0.00003 -0.00003 1.19487 D19 0.31557 0.00000 0.00000 -0.00001 -0.00001 0.31556 D20 2.87134 0.00000 0.00000 -0.00031 -0.00031 2.87103 D21 -1.59223 -0.00001 0.00000 -0.00002 -0.00002 -1.59224 D22 2.24435 0.00000 0.00000 0.00011 0.00011 2.24446 D23 1.38644 0.00000 0.00000 0.00018 0.00018 1.38661 D24 -1.45410 0.00000 0.00000 -0.00020 -0.00020 -1.45430 D25 -2.31201 0.00000 0.00000 -0.00013 -0.00013 -2.31215 D26 -3.10490 0.00000 0.00000 0.00037 0.00037 -3.10453 D27 1.15797 0.00001 0.00000 0.00043 0.00043 1.15839 D28 -0.95983 0.00001 0.00000 0.00033 0.00033 -0.95950 D29 1.03319 0.00000 0.00000 0.00043 0.00043 1.03362 D30 -0.98713 0.00001 0.00000 0.00049 0.00049 -0.98664 D31 -3.10492 0.00001 0.00000 0.00039 0.00039 -3.10453 D32 -1.11941 0.00000 0.00000 -0.00014 -0.00014 -1.11955 D33 3.09492 0.00000 0.00000 -0.00006 -0.00006 3.09486 D34 -2.55046 -0.00001 0.00000 -0.00035 -0.00035 -2.55080 D35 1.66387 0.00000 0.00000 -0.00027 -0.00027 1.66360 D36 1.19520 -0.00001 0.00000 -0.00033 -0.00033 1.19487 D37 -1.59204 0.00000 0.00000 -0.00020 -0.00020 -1.59224 D38 3.10287 -0.00001 0.00000 -0.00019 -0.00019 3.10268 D39 0.31563 0.00000 0.00000 -0.00006 -0.00006 0.31556 D40 -0.62464 0.00000 0.00000 -0.00039 -0.00039 -0.62503 D41 2.87130 0.00000 0.00000 -0.00026 -0.00026 2.87103 D42 -0.07602 0.00001 0.00000 -0.00001 -0.00001 -0.07603 D43 -1.98396 0.00001 0.00000 0.00012 0.00012 -1.98384 D44 1.74388 0.00001 0.00000 0.00000 0.00000 1.74388 D45 -1.19510 0.00001 0.00000 0.00023 0.00023 -1.19487 D46 -3.10305 0.00001 0.00000 0.00036 0.00036 -3.10268 D47 0.62480 0.00001 0.00000 0.00023 0.00023 0.62503 D48 1.59214 0.00000 0.00000 0.00010 0.00010 1.59224 D49 -0.31580 0.00000 0.00000 0.00024 0.00024 -0.31556 D50 -2.87114 0.00000 0.00000 0.00011 0.00011 -2.87103 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-2.119729D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0203 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0205 -DE/DX = 0.0 ! ! R10 R(8,9) 2.3921 -DE/DX = 0.0 ! ! R11 R(8,10) 2.5456 -DE/DX = 0.0 ! ! R12 R(8,12) 2.7764 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8173 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0007 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5802 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8775 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4375 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8504 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5034 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.1896 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1912 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0123 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8787 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8456 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8189 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5709 -DE/DX = 0.0 ! ! A15 A(5,8,10) 73.0282 -DE/DX = 0.0 ! ! A16 A(5,8,12) 73.463 -DE/DX = 0.0 ! ! A17 A(10,8,12) 46.9413 -DE/DX = 0.0 ! ! A18 A(5,9,10) 100.5662 -DE/DX = 0.0 ! ! A19 A(5,9,11) 96.4406 -DE/DX = 0.0 ! ! A20 A(5,9,12) 101.842 -DE/DX = 0.0 ! ! A21 A(8,9,11) 122.6715 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8222 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.014 -DE/DX = 0.0 ! ! A24 A(11,9,12) 118.87 -DE/DX = 0.0 ! ! A25 A(8,12,13) 106.9398 -DE/DX = 0.0 ! ! A26 A(8,12,14) 86.8058 -DE/DX = 0.0 ! ! A27 A(9,12,13) 120.4895 -DE/DX = 0.0 ! ! A28 A(9,12,14) 118.1981 -DE/DX = 0.0 ! ! A29 A(13,12,14) 118.1981 -DE/DX = 0.0 ! ! A30 A(1,13,12) 101.8552 -DE/DX = 0.0 ! ! A31 A(1,13,15) 100.5744 -DE/DX = 0.0 ! ! A32 A(1,13,16) 96.4366 -DE/DX = 0.0 ! ! A33 A(12,13,15) 119.007 -DE/DX = 0.0 ! ! A34 A(12,13,16) 118.8687 -DE/DX = 0.0 ! ! A35 A(15,13,16) 113.8205 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7709 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0799 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.8212 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.4877 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4524 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2387 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.8676 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -59.2285 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.5261 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -66.3797 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.5242 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 172.2788 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.9701 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.874 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -66.3714 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.7716 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.7936 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4628 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.0808 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.5157 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -91.228 -DE/DX = 0.0 ! ! D22 D(4,5,8,10) 128.5917 -DE/DX = 0.0 ! ! D23 D(4,5,8,12) 79.4371 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -83.314 -DE/DX = 0.0 ! ! D25 D(7,5,8,12) -132.4686 -DE/DX = 0.0 ! ! D26 D(4,5,9,10) -177.8979 -DE/DX = 0.0 ! ! D27 D(4,5,9,11) 66.3466 -DE/DX = 0.0 ! ! D28 D(4,5,9,12) -54.9941 -DE/DX = 0.0 ! ! D29 D(7,5,9,10) 59.1972 -DE/DX = 0.0 ! ! D30 D(7,5,9,11) -56.5584 -DE/DX = 0.0 ! ! D31 D(7,5,9,12) -177.899 -DE/DX = 0.0 ! ! D32 D(5,8,12,13) -64.1375 -DE/DX = 0.0 ! ! D33 D(5,8,12,14) 177.3256 -DE/DX = 0.0 ! ! D34 D(10,8,12,13) -146.1303 -DE/DX = 0.0 ! ! D35 D(10,8,12,14) 95.3328 -DE/DX = 0.0 ! ! D36 D(5,9,12,13) 68.4801 -DE/DX = 0.0 ! ! D37 D(5,9,12,14) -91.2173 -DE/DX = 0.0 ! ! D38 D(10,9,12,13) 177.7816 -DE/DX = 0.0 ! ! D39 D(10,9,12,14) 18.0842 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -35.7893 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 164.5133 -DE/DX = 0.0 ! ! D42 D(8,12,13,1) -4.3554 -DE/DX = 0.0 ! ! D43 D(8,12,13,15) -113.6726 -DE/DX = 0.0 ! ! D44 D(8,12,13,16) 99.917 -DE/DX = 0.0 ! ! D45 D(9,12,13,1) -68.4742 -DE/DX = 0.0 ! ! D46 D(9,12,13,15) -177.7914 -DE/DX = 0.0 ! ! D47 D(9,12,13,16) 35.7982 -DE/DX = 0.0 ! ! D48 D(14,12,13,1) 91.2232 -DE/DX = 0.0 ! ! D49 D(14,12,13,15) -18.094 -DE/DX = 0.0 ! ! D50 D(14,12,13,16) -164.5044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP80|Freq|RHF|3-21G|C6H10|LT611|26-Nov-201 3|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||T itle Card Required||0,1|C,1.7676790363,0.9469793377,2.0782438085|H,2.3 185010165,0.0300716013,2.1950217621|H,2.3714188118,1.8306020989,2.1714 413938|C,0.4419258723,0.9935685291,2.4910880905|C,-0.3120609192,2.1467 427541,2.3128219169|H,-0.0786717133,0.0630617384,2.6346227476|H,-1.346 6721385,2.1446620276,2.6083593934|H,0.1676844538,3.1019418281,2.419565 9697|C,-0.5010309634,2.2120546081,0.3021923357|H,-1.0523225307,3.12868 35505,0.1855019247|H,-1.1042703252,1.328077701,0.2090781113|C,0.824732 8714,2.1659257429,-0.1104070043|C,1.578728332,1.012741838,0.0678284653 |H,1.3452064208,3.096517752,-0.2537425966|H,2.6133153282,1.0149180224, 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000152,-0.00000571,-0.00000112,-0.00000401,0.00000732,0.00000199,-0.00 000809,-0.00000425,-0.00001515,-0.00001993,-0.00001673,0.00002510,-0.0 0000094,-0.00000312,-0.00000162,0.00000678,-0.00000423,-0.00000301,0.0 0004477,0.00001691,0.00000442,-0.00002644,0.00000775,-0.00002518,-0.00 000012,0.00000037,0.00000273,-0.00000444,0.00000448,-0.00000544,-0.000 00440,0.00000354,0.00001229|||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 16:19:59 2013.