Entering Link 1 = C:\G09W\l1.exe PID= 720. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %chk=C:\Documents and Settings\jw1707\My Documents\Year3labs.3\chairboat\chair_t s_1.chk --------------------------------------------------------- # 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=2/1,2,3; 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=1,7=6,13=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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- chair_ts_1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.81173 -0.49101 0.03404 C 3.58398 0.15761 0.03404 H 4.87307 -1.56324 0.03404 H 5.73337 0.05694 0.03404 H 3.58398 1.23325 0.03404 C 2.35624 -0.49101 0.03404 H 2.2949 -1.56324 0.03404 H 1.4346 0.05694 0.03404 C 2.58175 -1.00797 -2.09243 C 3.73512 -1.77886 -2.03297 H 2.63262 0.06135 -2.17847 H 1.60797 -1.45516 -2.0544 H 3.62289 -2.84518 -1.94704 C 5.02384 -1.26377 -2.07713 H 5.19671 -0.20723 -2.1624 H 5.88327 -1.90298 -2.02762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6627 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.2581 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.2479 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.7189 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0756 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.3885 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6239 calculate D2E/DX2 analytically ! ! R11 R(2,11) 2.4103 calculate D2E/DX2 analytically ! ! R12 R(2,15) 2.7492 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.3694 calculate D2E/DX2 analytically ! ! R14 R(3,14) 2.1376 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.5894 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(6,9) 2.2 calculate D2E/DX2 analytically ! ! R19 R(6,11) 2.2971 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.4189 calculate D2E/DX2 analytically ! ! R21 R(7,9) 2.2164 calculate D2E/DX2 analytically ! ! R22 R(7,10) 2.5285 calculate D2E/DX2 analytically ! ! R23 R(8,9) 2.6404 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.0722 calculate D2E/DX2 analytically ! ! R27 R(10,13) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(10,14) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1212 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 117.4591 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 117.8473 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 124.3054 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 121.1212 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 117.4591 calculate D2E/DX2 analytically ! ! A13 A(9,10,13) 117.8473 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 124.3054 calculate D2E/DX2 analytically ! ! A15 A(13,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(10,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A17 A(10,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(11,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(11,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D11 D(12,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(12,9,10,14) 180.0 calculate D2E/DX2 analytically ! ! D13 D(9,10,14,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(9,10,14,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,10,14,15) -180.0 calculate D2E/DX2 analytically ! ! D16 D(13,10,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 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 4.811733 -0.491010 0.034044 2 6 0 3.583984 0.157605 0.034044 3 1 0 4.873067 -1.563240 0.034044 4 1 0 5.733373 0.056938 0.034044 5 1 0 3.583984 1.233248 0.034044 6 6 0 2.356235 -0.491010 0.034044 7 1 0 2.294901 -1.563240 0.034044 8 1 0 1.434595 0.056938 0.034044 9 6 0 2.581746 -1.007974 -2.092431 10 6 0 3.735116 -1.778864 -2.032968 11 1 0 2.632621 0.061347 -2.178465 12 1 0 1.607967 -1.455160 -2.054401 13 1 0 3.622885 -2.845180 -1.947043 14 6 0 5.023836 -1.263773 -2.077132 15 1 0 5.196709 -0.207230 -2.162402 16 1 0 5.883272 -1.902981 -2.027618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 H 1.073983 2.150126 0.000000 4 H 1.072225 2.151745 1.834422 0.000000 5 H 2.116703 1.075643 3.079299 2.450220 0.000000 6 C 2.455498 1.388549 2.735712 3.421302 2.116703 7 H 2.735712 2.150126 2.578166 3.801061 3.079299 8 H 3.421302 2.151745 3.801061 4.298778 2.450220 9 C 3.124418 2.623919 3.174959 3.948251 3.247992 10 C 2.662745 2.836422 2.369381 3.411120 3.656255 11 H 3.154176 2.410302 3.543173 3.809184 2.678365 12 H 3.944022 3.296553 3.877392 4.864877 3.936215 13 H 3.298512 3.597629 2.670399 4.098921 4.534291 14 C 2.258144 2.924132 2.137632 2.589360 3.572863 15 H 2.247913 2.749247 2.601515 2.276437 3.082245 16 H 2.718879 3.712571 2.320859 2.848543 4.401488 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072225 1.834422 0.000000 9 C 2.200000 2.216414 2.640433 0.000000 10 C 2.798646 2.528487 3.596540 1.388549 0.000000 11 H 2.297103 2.765598 2.516045 1.073983 2.150126 12 H 2.418903 2.201173 2.584202 1.072225 2.151745 13 H 3.327345 2.707695 4.139518 2.116703 1.075643 14 C 3.488598 3.463210 4.368522 2.455498 1.388549 15 H 3.601832 3.883764 4.364363 2.735712 2.150126 16 H 4.322510 4.152381 5.280383 3.421302 2.151745 11 12 13 14 15 11 H 0.000000 12 H 1.834422 0.000000 13 H 3.079299 2.450220 0.000000 14 C 2.735712 3.421302 2.116703 0.000000 15 H 2.578166 3.801061 3.079299 1.073983 0.000000 16 H 3.801061 4.298778 2.450220 1.072225 1.834422 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 0.225601 1.539267 -0.250516 2 6 0 1.217340 0.712204 0.259868 3 1 0 -0.294101 1.288970 -1.156441 4 1 0 -0.050965 2.450338 0.242563 5 1 0 1.703692 1.013862 1.170621 6 6 0 1.622535 -0.478659 -0.328121 7 1 0 1.172619 -0.829764 -1.237923 8 1 0 2.394611 -1.082393 0.106702 9 6 0 -0.200304 -1.493006 0.370706 10 6 0 -1.164166 -0.731867 -0.277141 11 1 0 0.195145 -1.193983 1.323410 12 1 0 0.177609 -2.399806 -0.058903 13 1 0 -1.523426 -1.080523 -1.229181 14 6 0 -1.694760 0.449752 0.223175 15 1 0 -1.373968 0.845828 1.168509 16 1 0 -2.438697 1.001331 -0.317181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6842177 3.6718786 2.3459384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9948018978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.566355012 A.U. after 13 cycles Convg = 0.7946D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.70D-02 1.20D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.01D-03 1.78D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.67D-05 1.36D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.43D-07 7.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.97D-10 4.89D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.93D-12 3.00D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.17774 -11.17663 -11.16953 -11.16045 -11.16012 Alpha occ. eigenvalues -- -11.15928 -1.09576 -1.03377 -0.95167 -0.87532 Alpha occ. eigenvalues -- -0.76853 -0.74870 -0.65879 -0.64330 -0.61293 Alpha occ. eigenvalues -- -0.58525 -0.53996 -0.52495 -0.51172 -0.50086 Alpha occ. eigenvalues -- -0.45966 -0.31403 -0.26609 Alpha virt. eigenvalues -- 0.12012 0.18400 0.27329 0.28184 0.29110 Alpha virt. eigenvalues -- 0.29987 0.32505 0.35404 0.36715 0.37324 Alpha virt. eigenvalues -- 0.38959 0.39186 0.41558 0.53028 0.54984 Alpha virt. eigenvalues -- 0.58828 0.59341 0.86320 0.89710 0.93075 Alpha virt. eigenvalues -- 0.93802 0.98954 1.01365 1.02631 1.05957 Alpha virt. eigenvalues -- 1.06486 1.07331 1.12380 1.16337 1.18982 Alpha virt. eigenvalues -- 1.21315 1.28709 1.30687 1.32125 1.34413 Alpha virt. eigenvalues -- 1.36762 1.37338 1.40788 1.41740 1.43212 Alpha virt. eigenvalues -- 1.48489 1.56681 1.63200 1.64774 1.73223 Alpha virt. eigenvalues -- 1.73673 1.83585 2.02064 2.19212 2.25437 Alpha virt. eigenvalues -- 2.58074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.367112 0.459724 0.408620 0.393476 -0.037076 -0.092081 2 C 0.459724 5.298740 -0.051133 -0.046998 0.404696 0.422934 3 H 0.408620 -0.051133 0.455587 -0.020855 0.001794 0.001807 4 H 0.393476 -0.046998 -0.020855 0.463045 -0.001354 0.002324 5 H -0.037076 0.404696 0.001794 -0.001354 0.452412 -0.039907 6 C -0.092081 0.422934 0.001807 0.002324 -0.039907 5.355064 7 H 0.001735 -0.048972 0.001313 0.000001 0.001785 0.400709 8 H 0.002286 -0.046774 0.000005 -0.000043 -0.001238 0.390773 9 C -0.022570 -0.055234 0.000537 0.000206 0.000155 0.059429 10 C -0.052217 -0.038081 -0.014547 0.001058 0.000100 -0.033219 11 H 0.000806 -0.009919 0.000075 -0.000002 0.000415 -0.018428 12 H 0.000248 0.001060 -0.000012 -0.000001 -0.000016 -0.009172 13 H 0.000359 0.000225 0.000318 -0.000010 0.000001 0.000073 14 C 0.028607 -0.021354 -0.022169 -0.003843 0.000131 -0.007772 15 H -0.012748 -0.003561 0.000549 -0.001258 0.000196 0.000146 16 H -0.002715 0.000575 -0.000831 -0.000028 -0.000003 0.000010 7 8 9 10 11 12 1 C 0.001735 0.002286 -0.022570 -0.052217 0.000806 0.000248 2 C -0.048972 -0.046774 -0.055234 -0.038081 -0.009919 0.001060 3 H 0.001313 0.000005 0.000537 -0.014547 0.000075 -0.000012 4 H 0.000001 -0.000043 0.000206 0.001058 -0.000002 -0.000001 5 H 0.001785 -0.001238 0.000155 0.000100 0.000415 -0.000016 6 C 0.400709 0.390773 0.059429 -0.033219 -0.018428 -0.009172 7 H 0.447683 -0.020469 -0.020497 -0.007478 0.001506 -0.001731 8 H -0.020469 0.455015 -0.002842 0.000819 -0.000310 -0.000291 9 C -0.020497 -0.002842 5.383196 0.432813 0.401876 0.392389 10 C -0.007478 0.000819 0.432813 5.314949 -0.049814 -0.047240 11 H 0.001506 -0.000310 0.401876 -0.049814 0.448238 -0.019464 12 H -0.001731 -0.000291 0.392389 -0.047240 -0.019464 0.458052 13 H 0.000626 -0.000005 -0.038700 0.404105 0.001809 -0.001197 14 C 0.000256 0.000014 -0.092361 0.452439 0.001498 0.002343 15 H 0.000021 0.000001 0.001709 -0.048836 0.001324 -0.000001 16 H 0.000000 0.000000 0.002275 -0.047319 0.000008 -0.000043 13 14 15 16 1 C 0.000359 0.028607 -0.012748 -0.002715 2 C 0.000225 -0.021354 -0.003561 0.000575 3 H 0.000318 -0.022169 0.000549 -0.000831 4 H -0.000010 -0.003843 -0.001258 -0.000028 5 H 0.000001 0.000131 0.000196 -0.000003 6 C 0.000073 -0.007772 0.000146 0.000010 7 H 0.000626 0.000256 0.000021 0.000000 8 H -0.000005 0.000014 0.000001 0.000000 9 C -0.038700 -0.092361 0.001709 0.002275 10 C 0.404105 0.452439 -0.048836 -0.047319 11 H 0.001809 0.001498 0.001324 0.000008 12 H -0.001197 0.002343 -0.000001 -0.000043 13 H 0.452424 -0.038682 0.001771 -0.001188 14 C -0.038682 5.343295 0.398994 0.391412 15 H 0.001771 0.398994 0.438402 -0.020071 16 H -0.001188 0.391412 -0.020071 0.457612 Mulliken atomic charges: 1 1 C -0.443566 2 C -0.265929 3 H 0.238941 4 H 0.214282 5 H 0.217911 6 C -0.432691 7 H 0.243514 8 H 0.223060 9 C -0.442381 10 C -0.267532 11 H 0.240382 12 H 0.225075 13 H 0.218071 14 C -0.432808 15 H 0.243362 16 H 0.220308 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009657 2 C -0.048018 6 C 0.033882 9 C 0.023077 10 C -0.049460 14 C 0.030863 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.846051 2 C -0.540195 3 H 0.303722 4 H 0.517277 5 H 0.508283 6 C -0.813888 7 H 0.306017 8 H 0.558177 9 C -0.822068 10 C -0.523953 11 H 0.318677 12 H 0.497699 13 H 0.491892 14 C -0.843258 15 H 0.330362 16 H 0.557308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025052 2 C -0.031913 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.050305 7 H 0.000000 8 H 0.000000 9 C -0.005692 10 C -0.032060 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.044412 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.9346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0098 Y= -0.1731 Z= 0.0538 Tot= 0.1815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9600 YY= -39.0128 ZZ= -38.1853 XY= -5.0054 XZ= 3.6030 YZ= 2.8575 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5739 YY= 0.3732 ZZ= 1.2007 XY= -5.0054 XZ= 3.6030 YZ= 2.8575 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0063 YYY= -0.5894 ZZZ= 0.3816 XYY= 0.2625 XXY= 0.3756 XXZ= 0.1513 XZZ= -0.5904 YZZ= -0.2297 YYZ= 0.3846 XYZ= 0.3044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.5996 YYYY= -318.7205 ZZZZ= -88.8247 XXXY= -24.0180 XXXZ= 20.2084 YYYX= -18.3399 YYYZ= 14.2832 ZZZX= 7.1727 ZZZY= 5.8710 XXYY= -122.4290 XXZZ= -82.0575 YYZZ= -69.7376 XXYZ= 3.6342 YYXZ= 5.7732 ZZXY= -2.3218 N-N= 2.289948018978D+02 E-N=-9.960771193629D+02 KE= 2.311448318683D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.911 -5.082 71.767 1.265 2.218 43.413 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 -0.014184017 -0.003281884 -0.012643344 2 6 0.018578966 -0.005545839 0.039616515 3 1 0.001972185 0.008365279 0.030478863 4 1 -0.000405657 0.000059055 0.006568621 5 1 -0.000348290 0.000402093 -0.001874815 6 6 0.017968702 -0.012747609 -0.037910168 7 1 -0.001623694 0.005355504 0.027362014 8 1 -0.000026495 -0.000083849 0.002703031 9 6 0.002188954 0.008227234 0.031213289 10 6 0.007340647 0.002294413 -0.046917598 11 1 -0.001747845 -0.007037492 -0.023439466 12 1 0.000236349 -0.000770942 -0.013962270 13 1 0.000104671 -0.000500766 0.001726182 14 6 -0.030324036 0.011595510 0.019317978 15 1 0.000417904 -0.006303079 -0.022042673 16 1 -0.000148344 -0.000027627 -0.000196157 ------------------------------------------------------------------- Cartesian Forces: Max 0.046917598 RMS 0.015902070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024137783 RMS 0.008224365 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04529 0.00642 0.01186 0.01410 0.01519 Eigenvalues --- 0.01727 0.02016 0.02234 0.02279 0.02413 Eigenvalues --- 0.02547 0.02764 0.03310 0.03597 0.03635 Eigenvalues --- 0.05237 0.08720 0.09324 0.11147 0.11420 Eigenvalues --- 0.12094 0.12394 0.12633 0.13388 0.15564 Eigenvalues --- 0.15896 0.17559 0.20898 0.29773 0.36299 Eigenvalues --- 0.36811 0.37704 0.38474 0.38870 0.39150 Eigenvalues --- 0.39335 0.39843 0.40305 0.40455 0.46872 Eigenvalues --- 0.48781 0.494771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R5 R7 R23 D12 1 0.37859 -0.34949 -0.29468 0.26725 0.22558 R15 D4 D11 D8 D16 1 -0.21689 0.20891 0.19043 0.18441 0.16992 RFO step: Lambda0=1.283255414D-03 Lambda=-4.17668375D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.03696776 RMS(Int)= 0.00117332 Iteration 2 RMS(Cart)= 0.00094207 RMS(Int)= 0.00055602 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00055602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.02017 0.00000 -0.00807 -0.00843 2.61555 R2 2.02953 -0.00935 0.00000 -0.00718 -0.00714 2.02239 R3 2.02621 -0.00240 0.00000 -0.00005 -0.00026 2.02595 R4 5.03186 0.00413 0.00000 0.00196 0.00175 5.03361 R5 4.26727 -0.00196 0.00000 -0.06786 -0.06796 4.19931 R6 4.24794 0.01513 0.00000 0.07828 0.07810 4.32604 R7 5.13794 -0.00487 0.00000 -0.07661 -0.07708 5.06085 R8 2.03267 0.00040 0.00000 -0.00021 -0.00021 2.03247 R9 2.62398 -0.01006 0.00000 -0.01012 -0.01022 2.61376 R10 4.95849 0.00425 0.00000 0.02598 0.02611 4.98460 R11 4.55481 0.01043 0.00000 0.08095 0.08089 4.63570 R12 5.19532 -0.00876 0.00000 -0.01612 -0.01564 5.17969 R13 4.47748 0.01060 0.00000 0.08267 0.08284 4.56032 R14 4.03954 0.01313 0.00000 0.07964 0.07949 4.11903 R15 4.89318 0.00419 0.00000 -0.02291 -0.02249 4.87069 R16 2.02953 -0.00904 0.00000 -0.00587 -0.00580 2.02373 R17 2.02621 0.00414 0.00000 0.00256 0.00277 2.02898 R18 4.15740 -0.00739 0.00000 -0.03080 -0.03079 4.12661 R19 4.34090 0.00490 0.00000 0.02633 0.02627 4.36716 R20 4.57107 0.00698 0.00000 0.03513 0.03521 4.60628 R21 4.18842 0.01434 0.00000 0.06233 0.06215 4.25057 R22 4.77815 -0.00171 0.00000 0.03006 0.03062 4.80877 R23 4.98969 -0.00718 0.00000 -0.02989 -0.03025 4.95944 R24 2.62398 -0.01126 0.00000 -0.01124 -0.01141 2.61256 R25 2.02953 -0.00695 0.00000 -0.00460 -0.00458 2.02496 R26 2.02621 -0.00329 0.00000 -0.00152 -0.00156 2.02465 R27 2.03267 0.00062 0.00000 -0.00011 -0.00011 2.03256 R28 2.62398 -0.02414 0.00000 -0.00931 -0.00922 2.61476 R29 2.02953 -0.00761 0.00000 -0.00577 -0.00575 2.02379 R30 2.02621 0.00276 0.00000 0.00322 0.00350 2.02971 A1 2.11396 -0.00292 0.00000 -0.00973 -0.01108 2.10288 A2 2.11917 0.00246 0.00000 0.00440 0.00347 2.12265 A3 2.05005 0.00045 0.00000 0.00533 0.00416 2.05421 A4 2.05682 0.00443 0.00000 0.00900 0.00903 2.06585 A5 2.16954 -0.00815 0.00000 -0.01758 -0.01815 2.15139 A6 2.05682 0.00372 0.00000 0.00858 0.00859 2.06542 A7 2.11396 0.00225 0.00000 -0.00325 -0.00460 2.10936 A8 2.11917 -0.00194 0.00000 0.00091 0.00001 2.11919 A9 2.05005 -0.00030 0.00000 0.00234 0.00155 2.05160 A10 2.11396 -0.00382 0.00000 -0.00960 -0.01021 2.10376 A11 2.11917 0.00332 0.00000 0.00648 0.00587 2.12504 A12 2.05005 0.00050 0.00000 0.00312 0.00248 2.05253 A13 2.05682 0.00345 0.00000 0.00984 0.00972 2.06654 A14 2.16954 -0.00656 0.00000 -0.01883 -0.01933 2.15021 A15 2.05682 0.00311 0.00000 0.00899 0.00885 2.06567 A16 2.11396 0.00628 0.00000 -0.00085 -0.00276 2.11121 A17 2.11917 -0.00388 0.00000 0.00033 -0.00124 2.11793 A18 2.05005 -0.00240 0.00000 0.00052 -0.00091 2.04914 D1 3.14159 -0.00380 0.00000 -0.03603 -0.03604 3.10556 D2 0.00000 -0.01055 0.00000 -0.07163 -0.07153 -0.07153 D3 0.00000 0.00611 0.00000 0.05558 0.05519 0.05519 D4 3.14159 -0.00065 0.00000 0.01997 0.01969 -3.12190 D5 0.00000 0.01641 0.00000 0.07654 0.07619 0.07619 D6 3.14159 -0.00396 0.00000 -0.00936 -0.00964 3.13195 D7 3.14159 0.00965 0.00000 0.04094 0.04071 -3.10089 D8 0.00000 -0.01071 0.00000 -0.04496 -0.04512 -0.04512 D9 3.14159 0.00490 0.00000 0.02273 0.02291 -3.11869 D10 0.00000 0.01202 0.00000 0.06564 0.06563 0.06563 D11 0.00000 -0.01026 0.00000 -0.04430 -0.04413 -0.04413 D12 3.14159 -0.00313 0.00000 -0.00139 -0.00141 3.14018 D13 0.00000 -0.01655 0.00000 -0.09672 -0.09634 -0.09634 D14 3.14159 -0.00004 0.00000 0.01236 0.01272 -3.12887 D15 -3.14159 -0.00943 0.00000 -0.05381 -0.05364 3.08795 D16 0.00000 0.00709 0.00000 0.05526 0.05543 0.05543 Item Value Threshold Converged? Maximum Force 0.024138 0.000450 NO RMS Force 0.008224 0.000300 NO Maximum Displacement 0.105665 0.001800 NO RMS Displacement 0.037022 0.001200 NO Predicted change in Energy=-1.391907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.813749 -0.511027 0.036798 2 6 0 3.600898 0.155826 0.034217 3 1 0 4.845811 -1.579428 0.089959 4 1 0 5.745806 0.017715 0.069472 5 1 0 3.609063 1.231136 0.013827 6 6 0 2.378973 -0.491963 0.015508 7 1 0 2.322515 -1.559894 0.071957 8 1 0 1.455203 0.055215 0.022854 9 6 0 2.575505 -1.014741 -2.095570 10 6 0 3.726840 -1.777991 -2.038912 11 1 0 2.632492 0.048381 -2.217089 12 1 0 1.601693 -1.461279 -2.081596 13 1 0 3.629315 -2.844361 -1.937800 14 6 0 4.998609 -1.233165 -2.056625 15 1 0 5.146020 -0.182745 -2.204286 16 1 0 5.873535 -1.855260 -2.022826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384090 0.000000 3 H 1.070203 2.136357 0.000000 4 H 1.072086 2.149639 1.833379 0.000000 5 H 2.118237 1.075534 3.071582 2.457877 0.000000 6 C 2.434943 1.383142 2.696926 3.405620 2.117120 7 H 2.703257 2.139949 2.523435 3.769321 3.073831 8 H 3.405973 2.148083 3.764676 4.291020 2.453973 9 C 3.132165 2.637737 3.201515 3.975448 3.249887 10 C 2.663671 2.837847 2.413217 3.427254 3.644511 11 H 3.186037 2.453107 3.587620 3.862905 2.707321 12 H 3.963316 3.329942 3.905625 4.897774 3.958463 13 H 3.278165 3.590374 2.681739 4.086583 4.518732 14 C 2.222178 2.873067 2.179695 2.577459 3.505765 15 H 2.289243 2.740972 2.702668 2.360065 3.046526 16 H 2.678089 3.666166 2.365620 2.811061 4.336085 6 7 8 9 10 6 C 0.000000 7 H 1.070911 0.000000 8 H 1.073690 1.833909 0.000000 9 C 2.183707 2.249304 2.624425 0.000000 10 C 2.773311 2.544693 3.573774 1.382510 0.000000 11 H 2.311003 2.814670 2.530494 1.071562 2.136582 12 H 2.437536 2.273125 2.598061 1.071401 2.149041 13 H 3.303414 2.719688 4.120494 2.117290 1.075583 14 C 3.421346 3.434981 4.305797 2.433241 1.383672 15 H 3.560850 3.879433 4.317280 2.703994 2.141549 16 H 4.269115 4.133412 5.230333 3.404228 2.148145 11 12 13 14 15 11 H 0.000000 12 H 1.833024 0.000000 13 H 3.072396 2.458627 0.000000 14 C 2.695667 3.404659 2.117791 0.000000 15 H 2.524164 3.769874 3.074997 1.070941 0.000000 16 H 3.763768 4.290374 2.453991 1.074076 1.832898 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 0.303651 1.524575 -0.254366 2 6 0 1.244347 0.655432 0.270408 3 1 0 -0.169407 1.311981 -1.190505 4 1 0 0.084493 2.464395 0.212619 5 1 0 1.723038 0.919134 1.196740 6 6 0 1.569940 -0.554292 -0.315799 7 1 0 1.145725 -0.840645 -1.256487 8 1 0 2.311260 -1.202255 0.112449 9 6 0 -0.286225 -1.491294 0.351476 10 6 0 -1.200650 -0.673430 -0.285908 11 1 0 0.088898 -1.235732 1.322154 12 1 0 0.026196 -2.424785 -0.071475 13 1 0 -1.570697 -0.973747 -1.250146 14 6 0 -1.626018 0.536441 0.233536 15 1 0 -1.322757 0.853800 1.210384 16 1 0 -2.347011 1.143262 -0.281806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6714990 3.7434241 2.3776588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8225858231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.580225487 A.U. after 13 cycles Convg = 0.1988D-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 -0.008220912 -0.004512316 -0.014835773 2 6 0.013345068 -0.002512102 0.035667869 3 1 0.002712077 0.005349394 0.027279890 4 1 -0.000223136 -0.000282501 0.005092883 5 1 -0.000282201 0.000214973 -0.001732745 6 6 0.012711875 -0.009576947 -0.032287822 7 1 -0.002362972 0.003785431 0.023544734 8 1 0.000653782 -0.000950580 0.001960562 9 6 0.000062059 0.007658188 0.028022535 10 6 0.004466368 0.000253380 -0.041453230 11 1 -0.002370482 -0.005022148 -0.021058060 12 1 -0.000185254 -0.000844138 -0.011446969 13 1 0.000092250 -0.000253322 0.001585391 14 6 -0.020670419 0.009928350 0.018302558 15 1 0.001170465 -0.004418858 -0.018951598 16 1 -0.000898567 0.001183195 0.000309775 ------------------------------------------------------------------- Cartesian Forces: Max 0.041453230 RMS 0.013604065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015449055 RMS 0.006376556 Search for a saddle point. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04545 0.00706 0.01187 0.01422 0.01519 Eigenvalues --- 0.01708 0.02015 0.02231 0.02278 0.02414 Eigenvalues --- 0.02543 0.02763 0.03308 0.03582 0.03651 Eigenvalues --- 0.05285 0.08711 0.09327 0.11130 0.11411 Eigenvalues --- 0.12086 0.12384 0.12622 0.13369 0.15557 Eigenvalues --- 0.15886 0.17554 0.20898 0.29770 0.36291 Eigenvalues --- 0.36812 0.37697 0.38464 0.38863 0.39148 Eigenvalues --- 0.39321 0.39810 0.40287 0.40451 0.46866 Eigenvalues --- 0.48804 0.495311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R5 R7 R23 D12 1 0.37800 -0.35191 -0.29581 0.26787 0.22670 R15 D4 D11 D8 D16 1 -0.21497 0.20701 0.18945 0.18335 0.17143 RFO step: Lambda0=4.702993600D-04 Lambda=-3.44254593D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.03351882 RMS(Int)= 0.00104962 Iteration 2 RMS(Cart)= 0.00082145 RMS(Int)= 0.00053938 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00053938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61555 -0.01294 0.00000 -0.00543 -0.00574 2.60981 R2 2.02239 -0.00597 0.00000 -0.00430 -0.00425 2.01814 R3 2.02595 -0.00143 0.00000 0.00030 0.00013 2.02608 R4 5.03361 0.00293 0.00000 0.00049 0.00028 5.03389 R5 4.19931 -0.00308 0.00000 -0.06402 -0.06409 4.13522 R6 4.32604 0.01224 0.00000 0.07027 0.07011 4.39616 R7 5.06085 -0.00556 0.00000 -0.07281 -0.07321 4.98765 R8 2.03247 0.00025 0.00000 -0.00033 -0.00033 2.03214 R9 2.61376 -0.00623 0.00000 -0.00474 -0.00485 2.60891 R10 4.98460 0.00342 0.00000 0.01752 0.01768 5.00228 R11 4.63570 0.01005 0.00000 0.08576 0.08574 4.72144 R12 5.17969 -0.00577 0.00000 -0.00813 -0.00768 5.17201 R13 4.56032 0.01028 0.00000 0.08690 0.08710 4.64742 R14 4.11903 0.01128 0.00000 0.07704 0.07684 4.19587 R15 4.87069 0.00243 0.00000 -0.02264 -0.02233 4.84836 R16 2.02373 -0.00582 0.00000 -0.00332 -0.00326 2.02047 R17 2.02898 0.00280 0.00000 0.00181 0.00201 2.03099 R18 4.12661 -0.00682 0.00000 -0.04490 -0.04492 4.08169 R19 4.36716 0.00405 0.00000 0.02460 0.02457 4.39173 R20 4.60628 0.00553 0.00000 0.02651 0.02656 4.63283 R21 4.25057 0.01146 0.00000 0.05780 0.05759 4.30816 R22 4.80877 0.00043 0.00000 0.03803 0.03859 4.84736 R23 4.95944 -0.00661 0.00000 -0.04186 -0.04221 4.91724 R24 2.61256 -0.00701 0.00000 -0.00511 -0.00529 2.60727 R25 2.02496 -0.00452 0.00000 -0.00283 -0.00282 2.02214 R26 2.02465 -0.00209 0.00000 -0.00060 -0.00062 2.02403 R27 2.03256 0.00039 0.00000 -0.00024 -0.00024 2.03232 R28 2.61476 -0.01545 0.00000 -0.00554 -0.00548 2.60928 R29 2.02379 -0.00478 0.00000 -0.00313 -0.00312 2.02066 R30 2.02971 0.00187 0.00000 0.00205 0.00229 2.03200 A1 2.10288 -0.00246 0.00000 -0.00885 -0.01008 2.09280 A2 2.12265 0.00166 0.00000 0.00117 0.00033 2.12298 A3 2.05421 0.00011 0.00000 0.00110 0.00007 2.05427 A4 2.06585 0.00324 0.00000 0.00720 0.00715 2.07301 A5 2.15139 -0.00606 0.00000 -0.01496 -0.01553 2.13585 A6 2.06542 0.00265 0.00000 0.00657 0.00650 2.07192 A7 2.10936 0.00075 0.00000 -0.00542 -0.00689 2.10247 A8 2.11919 -0.00153 0.00000 -0.00122 -0.00231 2.11688 A9 2.05160 -0.00044 0.00000 0.00010 -0.00087 2.05072 A10 2.10376 -0.00306 0.00000 -0.00816 -0.00904 2.09472 A11 2.12504 0.00213 0.00000 0.00171 0.00084 2.12589 A12 2.05253 0.00021 0.00000 0.00205 0.00116 2.05369 A13 2.06654 0.00242 0.00000 0.00635 0.00621 2.07275 A14 2.15021 -0.00492 0.00000 -0.01479 -0.01530 2.13491 A15 2.06567 0.00227 0.00000 0.00687 0.00671 2.07238 A16 2.11121 0.00352 0.00000 -0.00459 -0.00619 2.10501 A17 2.11793 -0.00282 0.00000 -0.00172 -0.00306 2.11488 A18 2.04914 -0.00198 0.00000 -0.00268 -0.00389 2.04525 D1 3.10556 -0.00356 0.00000 -0.03451 -0.03451 3.07105 D2 -0.07153 -0.00930 0.00000 -0.07465 -0.07450 -0.14602 D3 0.05519 0.00559 0.00000 0.05209 0.05173 0.10692 D4 -3.12190 -0.00015 0.00000 0.01196 0.01174 -3.11016 D5 0.07619 0.01372 0.00000 0.08262 0.08221 0.15840 D6 3.13195 -0.00341 0.00000 -0.00939 -0.00964 3.12232 D7 -3.10089 0.00799 0.00000 0.04251 0.04226 -3.05863 D8 -0.04512 -0.00914 0.00000 -0.04950 -0.04959 -0.09471 D9 -3.11869 0.00437 0.00000 0.02932 0.02942 -3.08926 D10 0.06563 0.01040 0.00000 0.07303 0.07292 0.13855 D11 -0.04413 -0.00871 0.00000 -0.04999 -0.04979 -0.09392 D12 3.14018 -0.00269 0.00000 -0.00628 -0.00629 3.13389 D13 -0.09634 -0.01392 0.00000 -0.09221 -0.09179 -0.18814 D14 -3.12887 0.00041 0.00000 0.00758 0.00785 -3.12102 D15 3.08795 -0.00790 0.00000 -0.04851 -0.04830 3.03966 D16 0.05543 0.00642 0.00000 0.05128 0.05135 0.10678 Item Value Threshold Converged? Maximum Force 0.015449 0.000450 NO RMS Force 0.006377 0.000300 NO Maximum Displacement 0.102125 0.001800 NO RMS Displacement 0.033573 0.001200 NO Predicted change in Energy=-1.180901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.817687 -0.530264 0.038675 2 6 0 3.617134 0.152358 0.035442 3 1 0 4.825715 -1.592982 0.144001 4 1 0 5.756693 -0.016324 0.099095 5 1 0 3.632709 1.226827 -0.005465 6 6 0 2.398588 -0.495317 -0.005175 7 1 0 2.344910 -1.556954 0.109718 8 1 0 1.474297 0.052891 0.010679 9 6 0 2.567069 -1.017715 -2.094201 10 6 0 3.719567 -1.774629 -2.044983 11 1 0 2.626723 0.038444 -2.255517 12 1 0 1.595663 -1.468712 -2.107103 13 1 0 3.634078 -2.840576 -1.930704 14 6 0 4.977249 -1.204808 -2.036905 15 1 0 5.104179 -0.162789 -2.240529 16 1 0 5.863769 -1.813033 -2.017140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381054 0.000000 3 H 1.067955 2.125716 0.000000 4 H 1.072156 2.147142 1.831554 0.000000 5 H 2.119785 1.075360 3.065441 2.463263 0.000000 6 C 2.419749 1.380575 2.667971 3.393697 2.118687 7 H 2.678389 2.132093 2.481304 3.743517 3.069386 8 H 3.393981 2.145287 3.736132 4.283868 2.457057 9 C 3.138798 2.647090 3.231403 3.998379 3.245978 10 C 2.663821 2.837594 2.459311 3.440725 3.629864 11 H 3.222898 2.498476 3.640716 3.917131 2.736238 12 H 3.983276 3.362248 3.939054 4.928581 3.978991 13 H 3.258363 3.581016 2.698313 4.074553 4.500035 14 C 2.188265 2.826029 2.220359 2.565643 3.442003 15 H 2.326346 2.736908 2.794455 2.433324 3.015256 16 H 2.639349 3.622599 2.407594 2.778143 4.273782 6 7 8 9 10 6 C 0.000000 7 H 1.069184 0.000000 8 H 1.074754 1.832860 0.000000 9 C 2.159935 2.279779 2.602090 0.000000 10 C 2.746351 2.565112 3.550608 1.379708 0.000000 11 H 2.324003 2.866889 2.542428 1.070072 2.127409 12 H 2.451589 2.341677 2.610557 1.071072 2.146721 13 H 3.276330 2.733672 4.099485 2.118504 1.075458 14 C 3.358691 3.414851 4.247951 2.418110 1.380770 15 H 3.525281 3.883416 4.276739 2.681275 2.133874 16 H 4.218040 4.119644 5.182778 3.392153 2.144726 11 12 13 14 15 11 H 0.000000 12 H 1.832111 0.000000 13 H 3.067414 2.463384 0.000000 14 C 2.668041 3.392595 2.119227 0.000000 15 H 2.485661 3.746054 3.070461 1.069288 0.000000 16 H 3.736745 4.282917 2.456590 1.075288 1.830351 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 0.385836 1.505848 -0.257293 2 6 0 1.271383 0.591868 0.279138 3 1 0 -0.040831 1.331647 -1.220693 4 1 0 0.230696 2.467831 0.189962 5 1 0 1.740468 0.816594 1.220337 6 6 0 1.509954 -0.636426 -0.304271 7 1 0 1.120013 -0.860714 -1.274217 8 1 0 2.216087 -1.327517 0.118655 9 6 0 -0.372534 -1.482189 0.333099 10 6 0 -1.236213 -0.606888 -0.292601 11 1 0 -0.022586 -1.273427 1.322547 12 1 0 -0.137020 -2.439252 -0.086136 13 1 0 -1.613650 -0.860377 -1.267227 14 6 0 -1.554208 0.625585 0.242578 15 1 0 -1.274168 0.872724 1.244515 16 1 0 -2.244310 1.285706 -0.251632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6582008 3.8123328 2.4071187 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5292226622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.591894181 A.U. after 13 cycles Convg = 0.1900D-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 -0.004335925 -0.004727310 -0.015536638 2 6 0.009252639 -0.000349993 0.031461950 3 1 0.003205529 0.003168671 0.023651231 4 1 -0.000035012 -0.000488154 0.003760276 5 1 -0.000205015 0.000101372 -0.001557982 6 6 0.008819940 -0.007077512 -0.027027045 7 1 -0.002968861 0.002721064 0.019786386 8 1 0.001020501 -0.001570472 0.001232208 9 6 -0.000954093 0.006829512 0.024898314 10 6 0.002695051 -0.001081017 -0.036054604 11 1 -0.002880140 -0.003555833 -0.018455274 12 1 -0.000473621 -0.000661121 -0.009110477 13 1 0.000091016 -0.000106908 0.001410667 14 6 -0.013675316 0.007923043 0.016488837 15 1 0.001727959 -0.002944436 -0.015588245 16 1 -0.001284653 0.001819094 0.000640398 ------------------------------------------------------------------- Cartesian Forces: Max 0.036054604 RMS 0.011574496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011234169 RMS 0.004929697 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04540 0.00831 0.01188 0.01453 0.01520 Eigenvalues --- 0.01689 0.02010 0.02230 0.02277 0.02418 Eigenvalues --- 0.02535 0.02760 0.03308 0.03566 0.03680 Eigenvalues --- 0.05423 0.08686 0.09318 0.11081 0.11384 Eigenvalues --- 0.12061 0.12364 0.12592 0.13312 0.15536 Eigenvalues --- 0.15857 0.17542 0.20892 0.29748 0.36271 Eigenvalues --- 0.36811 0.37679 0.38431 0.38833 0.39140 Eigenvalues --- 0.39275 0.39734 0.40219 0.40450 0.46852 Eigenvalues --- 0.48853 0.496731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R5 R7 R23 D12 1 0.37925 -0.35256 -0.29542 0.26976 0.22774 R15 D4 D11 D8 D16 1 -0.21287 0.20480 0.18913 0.18293 0.17128 RFO step: Lambda0=1.929558289D-04 Lambda=-2.69398230D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.02958985 RMS(Int)= 0.00091305 Iteration 2 RMS(Cart)= 0.00069313 RMS(Int)= 0.00051100 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00051100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60981 -0.00763 0.00000 -0.00170 -0.00193 2.60788 R2 2.01814 -0.00345 0.00000 -0.00164 -0.00159 2.01656 R3 2.02608 -0.00070 0.00000 0.00093 0.00082 2.02690 R4 5.03389 0.00211 0.00000 0.00036 0.00015 5.03404 R5 4.13522 -0.00351 0.00000 -0.06229 -0.06229 4.07293 R6 4.39616 0.00929 0.00000 0.05694 0.05680 4.45296 R7 4.98765 -0.00542 0.00000 -0.06927 -0.06958 4.91807 R8 2.03214 0.00016 0.00000 -0.00035 -0.00035 2.03179 R9 2.60891 -0.00339 0.00000 -0.00117 -0.00126 2.60765 R10 5.00228 0.00266 0.00000 0.01317 0.01329 5.01556 R11 4.72144 0.00922 0.00000 0.09095 0.09094 4.81238 R12 5.17201 -0.00332 0.00000 0.00083 0.00117 5.17317 R13 4.64742 0.00955 0.00000 0.09362 0.09384 4.74127 R14 4.19587 0.00920 0.00000 0.07210 0.07190 4.26777 R15 4.84836 0.00121 0.00000 -0.02408 -0.02387 4.82449 R16 2.02047 -0.00351 0.00000 -0.00121 -0.00115 2.01931 R17 2.03099 0.00177 0.00000 0.00105 0.00122 2.03222 R18 4.08169 -0.00611 0.00000 -0.05088 -0.05087 4.03081 R19 4.39173 0.00323 0.00000 0.02418 0.02418 4.41591 R20 4.63283 0.00417 0.00000 0.02092 0.02095 4.65378 R21 4.30816 0.00878 0.00000 0.05229 0.05205 4.36021 R22 4.84736 0.00200 0.00000 0.04927 0.04975 4.89711 R23 4.91724 -0.00588 0.00000 -0.04790 -0.04820 4.86904 R24 2.60727 -0.00387 0.00000 -0.00098 -0.00114 2.60613 R25 2.02214 -0.00277 0.00000 -0.00141 -0.00141 2.02073 R26 2.02403 -0.00116 0.00000 0.00036 0.00035 2.02438 R27 2.03232 0.00025 0.00000 -0.00026 -0.00026 2.03206 R28 2.60928 -0.00936 0.00000 -0.00175 -0.00170 2.60758 R29 2.02066 -0.00263 0.00000 -0.00062 -0.00061 2.02005 R30 2.03200 0.00111 0.00000 0.00104 0.00123 2.03323 A1 2.09280 -0.00188 0.00000 -0.00665 -0.00781 2.08499 A2 2.12298 0.00099 0.00000 -0.00225 -0.00307 2.11990 A3 2.05427 -0.00030 0.00000 -0.00358 -0.00455 2.04972 A4 2.07301 0.00224 0.00000 0.00444 0.00431 2.07732 A5 2.13585 -0.00435 0.00000 -0.01158 -0.01214 2.12372 A6 2.07192 0.00179 0.00000 0.00427 0.00411 2.07603 A7 2.10247 -0.00013 0.00000 -0.00588 -0.00727 2.09520 A8 2.11688 -0.00121 0.00000 -0.00344 -0.00454 2.11234 A9 2.05072 -0.00072 0.00000 -0.00414 -0.00515 2.04557 A10 2.09472 -0.00231 0.00000 -0.00636 -0.00739 2.08733 A11 2.12589 0.00120 0.00000 -0.00249 -0.00351 2.12237 A12 2.05369 -0.00025 0.00000 -0.00169 -0.00276 2.05093 A13 2.07275 0.00159 0.00000 0.00322 0.00304 2.07579 A14 2.13491 -0.00348 0.00000 -0.01059 -0.01106 2.12385 A15 2.07238 0.00151 0.00000 0.00405 0.00383 2.07621 A16 2.10501 0.00177 0.00000 -0.00548 -0.00676 2.09825 A17 2.11488 -0.00205 0.00000 -0.00398 -0.00510 2.10977 A18 2.04525 -0.00174 0.00000 -0.00628 -0.00733 2.03792 D1 3.07105 -0.00317 0.00000 -0.03401 -0.03395 3.03710 D2 -0.14602 -0.00806 0.00000 -0.07866 -0.07847 -0.22449 D3 0.10692 0.00485 0.00000 0.04996 0.04964 0.15656 D4 -3.11016 -0.00004 0.00000 0.00530 0.00513 -3.10503 D5 0.15840 0.01121 0.00000 0.08538 0.08501 0.24341 D6 3.12232 -0.00269 0.00000 -0.00547 -0.00563 3.11669 D7 -3.05863 0.00634 0.00000 0.04076 0.04054 -3.01809 D8 -0.09471 -0.00755 0.00000 -0.05009 -0.05011 -0.14482 D9 -3.08926 0.00391 0.00000 0.03424 0.03424 -3.05503 D10 0.13855 0.00891 0.00000 0.07947 0.07927 0.21781 D11 -0.09392 -0.00724 0.00000 -0.05201 -0.05178 -0.14570 D12 3.13389 -0.00224 0.00000 -0.00678 -0.00675 3.12714 D13 -0.18814 -0.01123 0.00000 -0.08778 -0.08739 -0.27553 D14 -3.12102 0.00049 0.00000 0.00286 0.00303 -3.11798 D15 3.03966 -0.00623 0.00000 -0.04252 -0.04231 2.99734 D16 0.10678 0.00549 0.00000 0.04812 0.04811 0.15489 Item Value Threshold Converged? Maximum Force 0.011234 0.000450 NO RMS Force 0.004930 0.000300 NO Maximum Displacement 0.097260 0.001800 NO RMS Displacement 0.029639 0.001200 NO Predicted change in Energy=-9.578926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.823414 -0.548595 0.038656 2 6 0 3.631710 0.147341 0.038736 3 1 0 4.814817 -1.604092 0.195469 4 1 0 5.766288 -0.044152 0.122162 5 1 0 3.654394 1.220537 -0.022423 6 6 0 2.414618 -0.499720 -0.025624 7 1 0 2.358866 -1.552928 0.146123 8 1 0 1.491693 0.051771 -0.001985 9 6 0 2.556983 -1.018478 -2.089690 10 6 0 3.713173 -1.769333 -2.052642 11 1 0 2.614346 0.029800 -2.292859 12 1 0 1.590176 -1.478103 -2.129866 13 1 0 3.637835 -2.834714 -1.927746 14 6 0 4.959946 -1.179091 -2.017836 15 1 0 5.073592 -0.146450 -2.269663 16 1 0 5.854177 -1.777375 -2.010926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380031 0.000000 3 H 1.067117 2.119393 0.000000 4 H 1.072589 2.144773 1.828684 0.000000 5 H 2.121360 1.075177 3.061468 2.465854 0.000000 6 C 2.410149 1.379907 2.651316 3.385716 2.120457 7 H 2.663500 2.126635 2.456980 3.726594 3.065764 8 H 3.385625 2.142537 3.718067 4.277472 2.458395 9 C 3.144416 2.654123 3.265380 4.017615 3.238995 10 C 2.663901 2.837982 2.508970 3.452724 3.614494 11 H 3.263509 2.546602 3.701818 3.971465 2.766665 12 H 4.002538 3.393047 3.977609 4.956588 3.998121 13 H 3.240166 3.572078 2.721720 4.064440 4.480579 14 C 2.155302 2.784442 2.258408 2.553011 3.382950 15 H 2.356406 2.737525 2.875511 2.492212 2.988789 16 H 2.602529 3.583993 2.445092 2.749882 4.216712 6 7 8 9 10 6 C 0.000000 7 H 1.068575 0.000000 8 H 1.075402 1.830023 0.000000 9 C 2.133013 2.307325 2.576584 0.000000 10 C 2.721575 2.591438 3.529389 1.379105 0.000000 11 H 2.336800 2.918721 2.551261 1.069324 2.121793 12 H 2.462677 2.403459 2.622612 1.071255 2.144271 13 H 3.250620 2.753120 4.079985 2.119712 1.075319 14 C 3.302900 3.404128 4.196123 2.409396 1.379869 15 H 3.497235 3.896658 4.244013 2.669483 2.128753 16 H 4.171857 4.113446 5.139346 3.384318 2.141425 11 12 13 14 15 11 H 0.000000 12 H 1.830099 0.000000 13 H 3.063703 2.464580 0.000000 14 C 2.653092 3.384865 2.120656 0.000000 15 H 2.465663 3.731894 3.066769 1.068963 0.000000 16 H 3.720467 4.276145 2.457042 1.075937 1.826520 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 0.475082 1.480628 -0.259203 2 6 0 1.300200 0.517753 0.285349 3 1 0 0.094039 1.347646 -1.247060 4 1 0 0.392847 2.457999 0.174881 5 1 0 1.758020 0.702638 1.240453 6 6 0 1.441959 -0.726812 -0.293534 7 1 0 1.093026 -0.896680 -1.289146 8 1 0 2.105244 -1.461461 0.126983 9 6 0 -0.464416 -1.464563 0.315732 10 6 0 -1.272460 -0.529614 -0.296530 11 1 0 -0.142852 -1.305915 1.323145 12 1 0 -0.317258 -2.439586 -0.102910 13 1 0 -1.655447 -0.737059 -1.279688 14 6 0 -1.476593 0.720922 0.249850 15 1 0 -1.223428 0.909743 1.271092 16 1 0 -2.126817 1.432794 -0.227734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6437906 3.8745328 2.4317521 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0704617277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601346006 A.U. after 14 cycles Convg = 0.3209D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002231912 -0.004139718 -0.014796738 2 6 0.006400185 0.000793759 0.026791528 3 1 0.003348771 0.001763129 0.019666516 4 1 0.000032535 -0.000623221 0.002524672 5 1 -0.000129573 0.000051590 -0.001309427 6 6 0.005949141 -0.005085050 -0.021851876 7 1 -0.003218487 0.001973465 0.016017755 8 1 0.001080826 -0.001823859 0.000601303 9 6 -0.001017979 0.005665698 0.021323383 10 6 0.001706485 -0.001650215 -0.030481202 11 1 -0.003113489 -0.002421396 -0.015546241 12 1 -0.000619294 -0.000380755 -0.006845575 13 1 0.000095598 -0.000047878 0.001190152 14 6 -0.008866378 0.005894588 0.013996740 15 1 0.001916657 -0.001938108 -0.012150798 16 1 -0.001333087 0.001967972 0.000869809 ------------------------------------------------------------------- Cartesian Forces: Max 0.030481202 RMS 0.009600167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008878480 RMS 0.003772818 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04518 0.00922 0.01187 0.01474 0.01526 Eigenvalues --- 0.01690 0.02004 0.02236 0.02276 0.02423 Eigenvalues --- 0.02525 0.02758 0.03308 0.03553 0.03700 Eigenvalues --- 0.05570 0.08646 0.09265 0.10999 0.11342 Eigenvalues --- 0.12023 0.12333 0.12546 0.13226 0.15499 Eigenvalues --- 0.15811 0.17526 0.20879 0.29698 0.36238 Eigenvalues --- 0.36802 0.37649 0.38377 0.38759 0.39115 Eigenvalues --- 0.39216 0.39645 0.40079 0.40451 0.46835 Eigenvalues --- 0.48862 0.497641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R5 R7 R23 D12 1 0.38205 -0.35135 -0.29357 0.27284 0.22857 R15 D4 D11 D8 D16 1 -0.21069 0.20240 0.18950 0.18316 0.16948 RFO step: Lambda0=1.015052037D-04 Lambda=-1.99574257D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.02607229 RMS(Int)= 0.00079356 Iteration 2 RMS(Cart)= 0.00059474 RMS(Int)= 0.00047014 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00047014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60788 -0.00425 0.00000 0.00113 0.00095 2.60883 R2 2.01656 -0.00176 0.00000 0.00044 0.00050 2.01706 R3 2.02690 -0.00027 0.00000 0.00135 0.00127 2.02817 R4 5.03404 0.00156 0.00000 0.00128 0.00105 5.03509 R5 4.07293 -0.00331 0.00000 -0.06127 -0.06121 4.01172 R6 4.45296 0.00653 0.00000 0.04196 0.04187 4.49483 R7 4.91807 -0.00471 0.00000 -0.06726 -0.06750 4.85057 R8 2.03179 0.00012 0.00000 -0.00025 -0.00025 2.03154 R9 2.60765 -0.00150 0.00000 0.00110 0.00104 2.60869 R10 5.01556 0.00202 0.00000 0.01150 0.01155 5.02711 R11 4.81238 0.00793 0.00000 0.09453 0.09455 4.90693 R12 5.17317 -0.00157 0.00000 0.00875 0.00901 5.18218 R13 4.74127 0.00835 0.00000 0.10025 0.10052 4.84178 R14 4.26777 0.00713 0.00000 0.06668 0.06645 4.33423 R15 4.82449 0.00036 0.00000 -0.02859 -0.02845 4.79604 R16 2.01931 -0.00191 0.00000 0.00048 0.00054 2.01986 R17 2.03222 0.00103 0.00000 0.00049 0.00063 2.03284 R18 4.03081 -0.00515 0.00000 -0.05112 -0.05109 3.97972 R19 4.41591 0.00252 0.00000 0.02459 0.02461 4.44052 R20 4.65378 0.00288 0.00000 0.01457 0.01461 4.66840 R21 4.36021 0.00636 0.00000 0.04613 0.04587 4.40608 R22 4.89711 0.00289 0.00000 0.06070 0.06109 4.95820 R23 4.86904 -0.00491 0.00000 -0.04973 -0.04997 4.81907 R24 2.60613 -0.00183 0.00000 0.00142 0.00129 2.60742 R25 2.02073 -0.00147 0.00000 -0.00006 -0.00006 2.02067 R26 2.02438 -0.00048 0.00000 0.00124 0.00121 2.02559 R27 2.03206 0.00018 0.00000 -0.00020 -0.00020 2.03186 R28 2.60758 -0.00548 0.00000 0.00104 0.00108 2.60865 R29 2.02005 -0.00123 0.00000 0.00116 0.00115 2.02120 R30 2.03323 0.00057 0.00000 0.00039 0.00052 2.03375 A1 2.08499 -0.00131 0.00000 -0.00481 -0.00592 2.07907 A2 2.11990 0.00048 0.00000 -0.00516 -0.00594 2.11396 A3 2.04972 -0.00064 0.00000 -0.00807 -0.00898 2.04074 A4 2.07732 0.00147 0.00000 0.00170 0.00149 2.07881 A5 2.12372 -0.00304 0.00000 -0.00876 -0.00935 2.11436 A6 2.07603 0.00114 0.00000 0.00201 0.00176 2.07779 A7 2.09520 -0.00058 0.00000 -0.00566 -0.00684 2.08836 A8 2.11234 -0.00091 0.00000 -0.00503 -0.00600 2.10634 A9 2.04557 -0.00092 0.00000 -0.00842 -0.00934 2.03624 A10 2.08733 -0.00161 0.00000 -0.00475 -0.00582 2.08150 A11 2.12237 0.00051 0.00000 -0.00575 -0.00679 2.11558 A12 2.05093 -0.00068 0.00000 -0.00660 -0.00771 2.04321 A13 2.07579 0.00100 0.00000 0.00087 0.00063 2.07643 A14 2.12385 -0.00240 0.00000 -0.00780 -0.00829 2.11556 A15 2.07621 0.00093 0.00000 0.00153 0.00126 2.07748 A16 2.09825 0.00069 0.00000 -0.00585 -0.00686 2.09139 A17 2.10977 -0.00142 0.00000 -0.00541 -0.00633 2.10345 A18 2.03792 -0.00150 0.00000 -0.00912 -0.00999 2.02792 D1 3.03710 -0.00270 0.00000 -0.03438 -0.03428 3.00283 D2 -0.22449 -0.00684 0.00000 -0.08348 -0.08324 -0.30773 D3 0.15656 0.00397 0.00000 0.04764 0.04735 0.20391 D4 -3.10503 -0.00017 0.00000 -0.00146 -0.00161 -3.10664 D5 0.24341 0.00888 0.00000 0.08614 0.08583 0.32924 D6 3.11669 -0.00182 0.00000 0.00133 0.00123 3.11792 D7 -3.01809 0.00476 0.00000 0.03706 0.03687 -2.98122 D8 -0.14482 -0.00594 0.00000 -0.04776 -0.04772 -0.19254 D9 -3.05503 0.00333 0.00000 0.03690 0.03681 -3.01822 D10 0.21781 0.00746 0.00000 0.08483 0.08457 0.30238 D11 -0.14570 -0.00579 0.00000 -0.05071 -0.05044 -0.19614 D12 3.12714 -0.00166 0.00000 -0.00277 -0.00268 3.12446 D13 -0.27553 -0.00875 0.00000 -0.08455 -0.08419 -0.35972 D14 -3.11798 0.00024 0.00000 -0.00318 -0.00307 -3.12106 D15 2.99734 -0.00462 0.00000 -0.03656 -0.03636 2.96098 D16 0.15489 0.00436 0.00000 0.04481 0.04476 0.19965 Item Value Threshold Converged? Maximum Force 0.008878 0.000450 NO RMS Force 0.003773 0.000300 NO Maximum Displacement 0.091937 0.001800 NO RMS Displacement 0.026125 0.001200 NO Predicted change in Energy=-7.434958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.829882 -0.565895 0.036217 2 6 0 3.644242 0.141253 0.044824 3 1 0 4.811912 -1.612680 0.244120 4 1 0 5.774417 -0.066414 0.137507 5 1 0 3.673872 1.212847 -0.036015 6 6 0 2.427269 -0.504261 -0.044324 7 1 0 2.364243 -1.547374 0.180199 8 1 0 1.507190 0.052341 -0.015118 9 6 0 2.546738 -1.018038 -2.083173 10 6 0 3.707871 -1.763142 -2.063070 11 1 0 2.597016 0.021571 -2.328257 12 1 0 1.585829 -1.488563 -2.148143 13 1 0 3.641116 -2.827972 -1.929778 14 6 0 4.946194 -1.156399 -1.999594 15 1 0 5.052857 -0.133113 -2.291989 16 1 0 5.845380 -1.747744 -2.003516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380534 0.000000 3 H 1.067382 2.116472 0.000000 4 H 1.073261 2.142280 1.824478 0.000000 5 H 2.122616 1.075047 3.058956 2.465544 0.000000 6 C 2.404753 1.380457 2.645433 3.380559 2.121921 7 H 2.657707 2.123249 2.449374 3.718112 3.062792 8 H 3.380109 2.139741 3.709540 4.271607 2.457992 9 C 3.147856 2.660234 3.301652 4.031740 3.230810 10 C 2.664454 2.841477 2.562162 3.462953 3.600919 11 H 3.304776 2.596636 3.767448 4.022886 2.798773 12 H 4.018286 3.420887 4.018201 4.979054 4.014801 13 H 3.224173 3.565860 2.752005 4.055964 4.462693 14 C 2.122911 2.749296 2.293573 2.537957 3.329831 15 H 2.378563 2.742292 2.946018 2.535261 2.966921 16 H 2.566810 3.550917 2.477532 2.723213 4.165525 6 7 8 9 10 6 C 0.000000 7 H 1.068862 0.000000 8 H 1.075734 1.825316 0.000000 9 C 2.105979 2.331599 2.550142 0.000000 10 C 2.701862 2.623766 3.511849 1.379788 0.000000 11 H 2.349822 2.967848 2.557202 1.069290 2.118849 12 H 2.470410 2.455721 2.632559 1.071896 2.141423 13 H 3.229240 2.778909 4.063959 2.120626 1.075214 14 C 3.254743 3.401593 4.150416 2.404895 1.380439 15 H 3.476128 3.916694 4.217854 2.665957 2.125649 16 H 4.131364 4.114252 5.100385 3.379327 2.138393 11 12 13 14 15 11 H 0.000000 12 H 1.826320 0.000000 13 H 3.060854 2.462906 0.000000 14 C 2.648447 3.380008 2.121853 0.000000 15 H 2.460974 3.725349 3.063735 1.069573 0.000000 16 H 3.713192 4.269879 2.455831 1.076214 1.821631 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 0.577129 1.443847 -0.260206 2 6 0 1.332115 0.426744 0.288768 3 1 0 0.242013 1.355284 -1.269740 4 1 0 0.579044 2.428576 0.166637 5 1 0 1.777556 0.569986 1.256647 6 6 0 1.361975 -0.829104 -0.283609 7 1 0 1.057390 -0.954186 -1.300491 8 1 0 1.969796 -1.610188 0.137894 9 6 0 -0.569094 -1.433935 0.299742 10 6 0 -1.311056 -0.435695 -0.297605 11 1 0 -0.278408 -1.327828 1.323277 12 1 0 -0.522128 -2.418653 -0.121074 13 1 0 -1.698334 -0.596192 -1.287728 14 6 0 -1.387695 0.826912 0.255171 15 1 0 -1.162247 0.968731 1.291051 16 1 0 -1.984920 1.591857 -0.210037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6316085 3.9264211 2.4508111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4601224586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.608679201 A.U. after 14 cycles Convg = 0.3834D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001094275 -0.003220469 -0.012847785 2 6 0.004272130 0.001204861 0.021482954 3 1 0.003175996 0.000893552 0.015411049 4 1 0.000037241 -0.000662348 0.001434106 5 1 -0.000076257 0.000050082 -0.000994461 6 6 0.003756002 -0.003479027 -0.016635725 7 1 -0.003076371 0.001411909 0.012258309 8 1 0.000934721 -0.001728702 0.000118673 9 6 -0.000708779 0.004316303 0.017033798 10 6 0.001090389 -0.001678724 -0.024406306 11 1 -0.003021771 -0.001539128 -0.012336843 12 1 -0.000642416 -0.000111327 -0.004705000 13 1 0.000099205 -0.000048857 0.000914209 14 6 -0.005394593 0.004073899 0.011136411 15 1 0.001817864 -0.001252162 -0.008808221 16 1 -0.001169086 0.001770138 0.000944833 ------------------------------------------------------------------- Cartesian Forces: Max 0.024406306 RMS 0.007544212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006846553 RMS 0.002777119 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04492 0.00979 0.01185 0.01478 0.01534 Eigenvalues --- 0.01697 0.01997 0.02243 0.02281 0.02428 Eigenvalues --- 0.02512 0.02755 0.03306 0.03539 0.03714 Eigenvalues --- 0.05689 0.08595 0.09183 0.10884 0.11280 Eigenvalues --- 0.11977 0.12286 0.12485 0.13110 0.15446 Eigenvalues --- 0.15747 0.17506 0.20858 0.29632 0.36195 Eigenvalues --- 0.36783 0.37614 0.38308 0.38611 0.39067 Eigenvalues --- 0.39183 0.39558 0.39891 0.40434 0.46818 Eigenvalues --- 0.48843 0.498351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R5 R7 R23 D12 1 0.38451 -0.35002 -0.29179 0.27546 0.22863 R15 D4 D11 D8 D16 1 -0.20883 0.20004 0.18925 0.18287 0.16728 RFO step: Lambda0=5.112443900D-05 Lambda=-1.35644445D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.02312730 RMS(Int)= 0.00069205 Iteration 2 RMS(Cart)= 0.00052822 RMS(Int)= 0.00041620 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00041620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60883 -0.00205 0.00000 0.00316 0.00304 2.61187 R2 2.01706 -0.00067 0.00000 0.00209 0.00216 2.01922 R3 2.02817 -0.00001 0.00000 0.00159 0.00154 2.02971 R4 5.03509 0.00115 0.00000 0.00298 0.00271 5.03780 R5 4.01172 -0.00278 0.00000 -0.05941 -0.05930 3.95242 R6 4.49483 0.00412 0.00000 0.02588 0.02586 4.52069 R7 4.85057 -0.00370 0.00000 -0.06450 -0.06466 4.78591 R8 2.03154 0.00012 0.00000 -0.00004 -0.00004 2.03150 R9 2.60869 -0.00032 0.00000 0.00291 0.00290 2.61159 R10 5.02711 0.00147 0.00000 0.01020 0.01016 5.03727 R11 4.90693 0.00636 0.00000 0.09679 0.09684 5.00377 R12 5.18218 -0.00037 0.00000 0.01522 0.01539 5.19758 R13 4.84178 0.00685 0.00000 0.10694 0.10725 4.94903 R14 4.33423 0.00513 0.00000 0.06078 0.06051 4.39474 R15 4.79604 -0.00022 0.00000 -0.03489 -0.03480 4.76124 R16 2.01986 -0.00087 0.00000 0.00174 0.00180 2.02166 R17 2.03284 0.00054 0.00000 0.00014 0.00025 2.03309 R18 3.97972 -0.00400 0.00000 -0.04951 -0.04945 3.93028 R19 4.44052 0.00187 0.00000 0.02519 0.02519 4.46571 R20 4.66840 0.00176 0.00000 0.00618 0.00625 4.67465 R21 4.40608 0.00428 0.00000 0.04039 0.04014 4.44623 R22 4.95820 0.00318 0.00000 0.07136 0.07166 5.02986 R23 4.81907 -0.00380 0.00000 -0.05063 -0.05081 4.76826 R24 2.60742 -0.00052 0.00000 0.00328 0.00319 2.61061 R25 2.02067 -0.00057 0.00000 0.00119 0.00118 2.02184 R26 2.02559 -0.00002 0.00000 0.00190 0.00186 2.02745 R27 2.03186 0.00016 0.00000 -0.00003 -0.00003 2.03183 R28 2.60865 -0.00294 0.00000 0.00299 0.00304 2.61169 R29 2.02120 -0.00040 0.00000 0.00227 0.00225 2.02345 R30 2.03375 0.00022 0.00000 -0.00005 0.00004 2.03379 A1 2.07907 -0.00082 0.00000 -0.00296 -0.00398 2.07509 A2 2.11396 0.00014 0.00000 -0.00753 -0.00822 2.10574 A3 2.04074 -0.00081 0.00000 -0.01213 -0.01294 2.02780 A4 2.07881 0.00086 0.00000 -0.00098 -0.00126 2.07755 A5 2.11436 -0.00198 0.00000 -0.00621 -0.00683 2.10753 A6 2.07779 0.00062 0.00000 -0.00051 -0.00082 2.07696 A7 2.08836 -0.00072 0.00000 -0.00473 -0.00568 2.08267 A8 2.10634 -0.00061 0.00000 -0.00627 -0.00706 2.09928 A9 2.03624 -0.00095 0.00000 -0.01193 -0.01270 2.02353 A10 2.08150 -0.00102 0.00000 -0.00323 -0.00425 2.07726 A11 2.11558 0.00009 0.00000 -0.00825 -0.00919 2.10638 A12 2.04321 -0.00094 0.00000 -0.01154 -0.01260 2.03061 A13 2.07643 0.00058 0.00000 -0.00130 -0.00158 2.07485 A14 2.11556 -0.00156 0.00000 -0.00544 -0.00595 2.10961 A15 2.07748 0.00047 0.00000 -0.00102 -0.00134 2.07614 A16 2.09139 0.00009 0.00000 -0.00529 -0.00602 2.08537 A17 2.10345 -0.00091 0.00000 -0.00644 -0.00715 2.09630 A18 2.02792 -0.00120 0.00000 -0.01105 -0.01175 2.01618 D1 3.00283 -0.00215 0.00000 -0.03481 -0.03468 2.96814 D2 -0.30773 -0.00550 0.00000 -0.08762 -0.08737 -0.39510 D3 0.20391 0.00300 0.00000 0.04341 0.04315 0.24707 D4 -3.10664 -0.00034 0.00000 -0.00939 -0.00954 -3.11618 D5 0.32924 0.00664 0.00000 0.08606 0.08581 0.41506 D6 3.11792 -0.00101 0.00000 0.00894 0.00890 3.12682 D7 -2.98122 0.00332 0.00000 0.03324 0.03310 -2.94812 D8 -0.19254 -0.00433 0.00000 -0.04388 -0.04381 -0.23635 D9 -3.01822 0.00265 0.00000 0.03886 0.03871 -2.97951 D10 0.30238 0.00591 0.00000 0.08910 0.08881 0.39119 D11 -0.19614 -0.00430 0.00000 -0.04652 -0.04622 -0.24236 D12 3.12446 -0.00104 0.00000 0.00372 0.00388 3.12834 D13 -0.35972 -0.00641 0.00000 -0.08083 -0.08051 -0.44023 D14 -3.12106 -0.00005 0.00000 -0.00965 -0.00959 -3.13065 D15 2.96098 -0.00316 0.00000 -0.03053 -0.03035 2.93064 D16 0.19965 0.00320 0.00000 0.04065 0.04057 0.24021 Item Value Threshold Converged? Maximum Force 0.006847 0.000450 NO RMS Force 0.002777 0.000300 NO Maximum Displacement 0.086420 0.001800 NO RMS Displacement 0.023193 0.001200 NO Predicted change in Energy=-5.398440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.836565 -0.581785 0.031636 2 6 0 3.654486 0.134116 0.053748 3 1 0 4.817232 -1.618460 0.289852 4 1 0 5.781052 -0.082865 0.144145 5 1 0 3.690445 1.203884 -0.046148 6 6 0 2.436614 -0.508969 -0.060847 7 1 0 2.361168 -1.540747 0.211636 8 1 0 1.520577 0.054371 -0.029056 9 6 0 2.536970 -1.016446 -2.075299 10 6 0 3.703710 -1.756168 -2.076542 11 1 0 2.575349 0.013828 -2.361263 12 1 0 1.582582 -1.499059 -2.160762 13 1 0 3.643857 -2.820615 -1.937191 14 6 0 4.935852 -1.137298 -1.982329 15 1 0 5.042097 -0.122523 -2.307096 16 1 0 5.837474 -1.724847 -1.994595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382140 0.000000 3 H 1.068525 2.116423 0.000000 4 H 1.074074 2.139518 1.818855 0.000000 5 H 2.123265 1.075024 3.057478 2.462229 0.000000 6 C 2.402836 1.381993 2.649774 3.377700 2.122776 7 H 2.660751 2.121972 2.458538 3.718277 3.060463 8 H 3.377003 2.137003 3.710526 4.266202 2.455606 9 C 3.149007 2.665610 3.340053 4.039997 3.221463 10 C 2.665887 2.848461 2.618915 3.470842 3.589511 11 H 3.345717 2.647883 3.836511 4.069761 2.831861 12 H 4.029442 3.444430 4.059892 4.994532 4.027479 13 H 3.211105 3.562918 2.789571 4.049054 4.446887 14 C 2.091533 2.721029 2.325595 2.519540 3.283439 15 H 2.392245 2.750439 3.005417 2.560510 2.949272 16 H 2.532592 3.523760 2.504178 2.696942 4.121122 6 7 8 9 10 6 C 0.000000 7 H 1.069815 0.000000 8 H 1.075865 1.819046 0.000000 9 C 2.079812 2.352843 2.523254 0.000000 10 C 2.687762 2.661688 3.498045 1.381475 0.000000 11 H 2.363150 3.013700 2.559956 1.069912 2.118290 12 H 2.473720 2.497239 2.638401 1.072882 2.138312 13 H 3.212757 2.810838 4.051523 2.121155 1.075196 14 C 3.214511 3.406647 4.110894 2.403723 1.382046 15 H 3.461722 3.942429 4.197840 2.669923 2.124437 16 H 4.096778 4.121413 5.066020 3.376636 2.135567 11 12 13 14 15 11 H 0.000000 12 H 1.820608 0.000000 13 H 3.058694 2.458728 0.000000 14 C 2.653424 3.377443 2.122461 0.000000 15 H 2.471107 3.726192 3.061307 1.070762 0.000000 16 H 3.714687 4.264117 2.452745 1.076237 1.815964 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 0.689570 1.392865 -0.260150 2 6 0 1.363710 0.318663 0.289338 3 1 0 0.402049 1.350743 -1.288402 4 1 0 0.783677 2.374350 0.165840 5 1 0 1.794994 0.419095 1.268922 6 6 0 1.267869 -0.939296 -0.274804 7 1 0 1.009117 -1.031580 -1.308746 8 1 0 1.806683 -1.767356 0.151203 9 6 0 -0.684216 -1.387636 0.285530 10 6 0 -1.348680 -0.325048 -0.295736 11 1 0 -0.427858 -1.334599 1.322920 12 1 0 -0.745260 -2.370548 -0.140186 13 1 0 -1.738329 -0.438244 -1.291430 14 6 0 -1.285354 0.939545 0.258200 15 1 0 -1.086424 1.047067 1.304812 16 1 0 -1.816038 1.756515 -0.199207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6212564 3.9677930 2.4640997 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7093073720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614003250 A.U. after 14 cycles Convg = 0.3830D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477325 -0.002191559 -0.009857344 2 6 0.002663109 0.001090839 0.015600306 3 1 0.002670619 0.000381997 0.010998267 4 1 0.000002576 -0.000582871 0.000562534 5 1 -0.000044270 0.000079028 -0.000630014 6 6 0.002049576 -0.002158605 -0.011548355 7 1 -0.002541290 0.000928671 0.008560601 8 1 0.000681174 -0.001354986 -0.000175764 9 6 -0.000338826 0.002924890 0.012237195 10 6 0.000670361 -0.001354994 -0.017827305 11 1 -0.002572251 -0.000835603 -0.008888112 12 1 -0.000559153 0.000058961 -0.002794271 13 1 0.000094735 -0.000082297 0.000592452 14 6 -0.002891792 0.002543169 0.008050482 15 1 0.001456592 -0.000783687 -0.005740896 16 1 -0.000863836 0.001337045 0.000860224 ------------------------------------------------------------------- Cartesian Forces: Max 0.017827305 RMS 0.005401080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005104537 RMS 0.001892349 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04464 0.01016 0.01183 0.01474 0.01536 Eigenvalues --- 0.01705 0.01989 0.02245 0.02291 0.02436 Eigenvalues --- 0.02499 0.02751 0.03300 0.03523 0.03718 Eigenvalues --- 0.05763 0.08535 0.09073 0.10734 0.11186 Eigenvalues --- 0.11927 0.12219 0.12415 0.12979 0.15376 Eigenvalues --- 0.15664 0.17483 0.20826 0.29555 0.36145 Eigenvalues --- 0.36757 0.37578 0.38235 0.38392 0.39027 Eigenvalues --- 0.39170 0.39450 0.39701 0.40399 0.46803 Eigenvalues --- 0.48801 0.498811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R5 R7 R23 D12 1 0.38620 -0.34900 -0.29046 0.27730 0.22783 R15 D4 D11 D8 D16 1 -0.20736 0.19780 0.18805 0.18186 0.16505 RFO step: Lambda0=2.091612636D-05 Lambda=-7.91370427D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.02142820 RMS(Int)= 0.00062097 Iteration 2 RMS(Cart)= 0.00050940 RMS(Int)= 0.00035497 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00035497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61187 -0.00070 0.00000 0.00448 0.00441 2.61628 R2 2.01922 -0.00003 0.00000 0.00338 0.00347 2.02269 R3 2.02971 0.00010 0.00000 0.00163 0.00159 2.03130 R4 5.03780 0.00082 0.00000 0.00547 0.00516 5.04296 R5 3.95242 -0.00205 0.00000 -0.05654 -0.05638 3.89605 R6 4.52069 0.00221 0.00000 0.01024 0.01029 4.53098 R7 4.78591 -0.00257 0.00000 -0.06084 -0.06093 4.72497 R8 2.03150 0.00014 0.00000 0.00025 0.00025 2.03175 R9 2.61159 0.00030 0.00000 0.00446 0.00451 2.61609 R10 5.03727 0.00098 0.00000 0.00888 0.00875 5.04602 R11 5.00377 0.00461 0.00000 0.09753 0.09761 5.10138 R12 5.19758 0.00028 0.00000 0.01893 0.01902 5.21659 R13 4.94903 0.00510 0.00000 0.11325 0.11356 5.06259 R14 4.39474 0.00332 0.00000 0.05476 0.05446 4.44919 R15 4.76124 -0.00053 0.00000 -0.04220 -0.04214 4.71910 R16 2.02166 -0.00024 0.00000 0.00266 0.00272 2.02437 R17 2.03309 0.00025 0.00000 -0.00003 0.00005 2.03314 R18 3.93028 -0.00279 0.00000 -0.04733 -0.04723 3.88305 R19 4.46571 0.00125 0.00000 0.02484 0.02481 4.49051 R20 4.67465 0.00085 0.00000 -0.00422 -0.00410 4.67055 R21 4.44623 0.00256 0.00000 0.03502 0.03482 4.48105 R22 5.02986 0.00289 0.00000 0.08040 0.08060 5.11046 R23 4.76826 -0.00262 0.00000 -0.05115 -0.05128 4.71698 R24 2.61061 0.00023 0.00000 0.00485 0.00478 2.61539 R25 2.02184 0.00003 0.00000 0.00235 0.00234 2.02418 R26 2.02745 0.00022 0.00000 0.00230 0.00223 2.02968 R27 2.03183 0.00015 0.00000 0.00020 0.00020 2.03203 R28 2.61169 -0.00133 0.00000 0.00430 0.00435 2.61604 R29 2.02345 0.00001 0.00000 0.00274 0.00270 2.02615 R30 2.03379 0.00004 0.00000 -0.00029 -0.00023 2.03356 A1 2.07509 -0.00043 0.00000 -0.00110 -0.00198 2.07311 A2 2.10574 -0.00006 0.00000 -0.00928 -0.00983 2.09590 A3 2.02780 -0.00077 0.00000 -0.01516 -0.01583 2.01198 A4 2.07755 0.00042 0.00000 -0.00352 -0.00386 2.07369 A5 2.10753 -0.00114 0.00000 -0.00384 -0.00447 2.10306 A6 2.07696 0.00024 0.00000 -0.00317 -0.00353 2.07343 A7 2.08267 -0.00067 0.00000 -0.00355 -0.00429 2.07838 A8 2.09928 -0.00035 0.00000 -0.00734 -0.00798 2.09130 A9 2.02353 -0.00078 0.00000 -0.01415 -0.01478 2.00875 A10 2.07726 -0.00054 0.00000 -0.00175 -0.00263 2.07463 A11 2.10638 -0.00012 0.00000 -0.00994 -0.01071 2.09567 A12 2.03061 -0.00095 0.00000 -0.01562 -0.01654 2.01407 A13 2.07485 0.00029 0.00000 -0.00325 -0.00355 2.07129 A14 2.10961 -0.00091 0.00000 -0.00354 -0.00406 2.10555 A15 2.07614 0.00014 0.00000 -0.00341 -0.00374 2.07240 A16 2.08537 -0.00019 0.00000 -0.00436 -0.00484 2.08053 A17 2.09630 -0.00050 0.00000 -0.00699 -0.00750 2.08880 A18 2.01618 -0.00084 0.00000 -0.01181 -0.01234 2.00384 D1 2.96814 -0.00157 0.00000 -0.03554 -0.03542 2.93272 D2 -0.39510 -0.00402 0.00000 -0.09038 -0.09017 -0.48527 D3 0.24707 0.00200 0.00000 0.03647 0.03625 0.28332 D4 -3.11618 -0.00046 0.00000 -0.01836 -0.01849 -3.13467 D5 0.41506 0.00452 0.00000 0.08528 0.08509 0.50014 D6 3.12682 -0.00038 0.00000 0.01616 0.01615 -3.14021 D7 -2.94812 0.00208 0.00000 0.03041 0.03031 -2.91781 D8 -0.23635 -0.00282 0.00000 -0.03871 -0.03863 -0.27498 D9 -2.97951 0.00190 0.00000 0.04072 0.04055 -2.93896 D10 0.39119 0.00425 0.00000 0.09209 0.09181 0.48300 D11 -0.24236 -0.00283 0.00000 -0.03928 -0.03897 -0.28133 D12 3.12834 -0.00048 0.00000 0.01209 0.01230 3.14064 D13 -0.44023 -0.00428 0.00000 -0.07660 -0.07633 -0.51656 D14 -3.13065 -0.00026 0.00000 -0.01582 -0.01581 3.13672 D15 2.93064 -0.00194 0.00000 -0.02522 -0.02506 2.90558 D16 0.24021 0.00208 0.00000 0.03556 0.03546 0.27567 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.001892 0.000300 NO Maximum Displacement 0.081087 0.001800 NO RMS Displacement 0.021521 0.001200 NO Predicted change in Energy=-3.484560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.843165 -0.596131 0.025673 2 6 0 3.662495 0.125831 0.065096 3 1 0 4.830756 -1.621417 0.332761 4 1 0 5.786232 -0.093570 0.141866 5 1 0 3.703915 1.193700 -0.052820 6 6 0 2.442831 -0.513838 -0.075420 7 1 0 2.350149 -1.533352 0.240151 8 1 0 1.532021 0.058005 -0.044357 9 6 0 2.528049 -1.013833 -2.066657 10 6 0 3.700697 -1.748463 -2.092918 11 1 0 2.549722 0.006633 -2.391533 12 1 0 1.580287 -1.509134 -2.166821 13 1 0 3.646071 -2.812867 -1.950317 14 6 0 4.928655 -1.122021 -1.965994 15 1 0 5.040438 -0.114340 -2.314813 16 1 0 5.830545 -1.708785 -1.984010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384473 0.000000 3 H 1.070359 2.118810 0.000000 4 H 1.074916 2.136420 1.812096 0.000000 5 H 2.123099 1.075158 3.056686 2.455812 0.000000 6 C 2.403871 1.384377 2.663743 3.376710 2.122859 7 H 2.671986 2.122683 2.483897 3.726835 3.058648 8 H 3.375866 2.134361 3.720797 4.260982 2.450918 9 C 3.148345 2.670238 3.380654 4.042302 3.211137 10 C 2.668619 2.858577 2.679009 3.475972 3.580269 11 H 3.386161 2.699537 3.908381 4.111343 2.865461 12 H 4.035712 3.462680 4.101959 5.002382 4.035357 13 H 3.201795 3.563441 2.834692 4.043773 4.433557 14 C 2.061699 2.699189 2.354412 2.497243 3.243884 15 H 2.397689 2.760503 3.053669 2.567471 2.934940 16 H 2.500349 3.502156 2.524805 2.670249 4.083683 6 7 8 9 10 6 C 0.000000 7 H 1.071253 0.000000 8 H 1.075893 1.811821 0.000000 9 C 2.054819 2.371267 2.496118 0.000000 10 C 2.678959 2.704341 3.487561 1.384006 0.000000 11 H 2.376278 3.055673 2.558826 1.071151 2.119970 12 H 2.471549 2.527209 2.638770 1.074062 2.135153 13 H 3.201337 2.848635 4.042747 2.121328 1.075303 14 C 3.181741 3.418327 4.077042 2.405150 1.384349 15 H 3.452831 3.972290 4.182542 2.680068 2.124735 16 H 4.067827 4.134105 5.035982 3.375836 2.133000 11 12 13 14 15 11 H 0.000000 12 H 1.813243 0.000000 13 H 3.057161 2.452357 0.000000 14 C 2.667258 3.376649 2.122317 0.000000 15 H 2.494831 3.733630 3.059276 1.072190 0.000000 16 H 3.724585 4.258870 2.447869 1.076114 1.809960 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 0.806987 1.327052 -0.259101 2 6 0 1.390275 0.196511 0.287176 3 1 0 0.569984 1.331498 -1.302881 4 1 0 0.995844 2.293088 0.172816 5 1 0 1.805238 0.254477 1.277332 6 6 0 1.159415 -1.050830 -0.267212 7 1 0 0.945832 -1.123771 -1.314420 8 1 0 1.617233 -1.922336 0.166866 9 6 0 -0.804028 -1.325005 0.273159 10 6 0 -1.380917 -0.200555 -0.291007 11 1 0 -0.586149 -1.323541 1.321916 12 1 0 -0.974830 -2.292669 -0.160504 13 1 0 -1.770862 -0.267182 -1.290897 14 6 0 -1.169546 1.052165 0.258933 15 1 0 -0.993389 1.137813 1.313079 16 1 0 -1.622019 1.916598 -0.194990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6113267 4.0001609 2.4719134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8355527994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617438450 A.U. after 14 cycles Convg = 0.3273D-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 -0.000092004 -0.001199212 -0.006104025 2 6 0.001437109 0.000672962 0.009357043 3 1 0.001834317 0.000094998 0.006555539 4 1 -0.000048174 -0.000378433 0.000008999 5 1 -0.000026052 0.000111801 -0.000260740 6 6 0.000744175 -0.001052416 -0.006754255 7 1 -0.001676570 0.000469555 0.004988475 8 1 0.000389258 -0.000804352 -0.000261414 9 6 -0.000126523 0.001627078 0.007281750 10 6 0.000369525 -0.000864691 -0.010875320 11 1 -0.001768317 -0.000289848 -0.005307979 12 1 -0.000388552 0.000077568 -0.001251147 13 1 0.000075560 -0.000116432 0.000261723 14 6 -0.001144434 0.001308252 0.004826576 15 1 0.000910612 -0.000437495 -0.003087950 16 1 -0.000489930 0.000780667 0.000622726 ------------------------------------------------------------------- Cartesian Forces: Max 0.010875320 RMS 0.003219628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003178208 RMS 0.001092521 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04434 0.01041 0.01182 0.01469 0.01536 Eigenvalues --- 0.01709 0.01981 0.02241 0.02298 0.02446 Eigenvalues --- 0.02492 0.02745 0.03290 0.03504 0.03709 Eigenvalues --- 0.05792 0.08469 0.08941 0.10554 0.11048 Eigenvalues --- 0.11877 0.12136 0.12341 0.12850 0.15289 Eigenvalues --- 0.15561 0.17457 0.20780 0.29468 0.36092 Eigenvalues --- 0.36726 0.37545 0.38135 0.38169 0.39000 Eigenvalues --- 0.39159 0.39263 0.39587 0.40344 0.46786 Eigenvalues --- 0.48736 0.498971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R5 R7 R23 D12 1 0.38728 -0.34826 -0.28947 0.27854 0.22631 R15 D4 D11 D8 D16 1 -0.20614 0.19574 0.18608 0.18037 0.16287 RFO step: Lambda0=6.010436385D-06 Lambda=-3.29677505D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.02144337 RMS(Int)= 0.00058106 Iteration 2 RMS(Cart)= 0.00053439 RMS(Int)= 0.00029416 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00029416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61628 0.00001 0.00000 0.00540 0.00538 2.62165 R2 2.02269 0.00026 0.00000 0.00436 0.00446 2.02715 R3 2.03130 0.00009 0.00000 0.00145 0.00142 2.03271 R4 5.04296 0.00053 0.00000 0.00861 0.00828 5.05124 R5 3.89605 -0.00122 0.00000 -0.05291 -0.05271 3.84334 R6 4.53098 0.00087 0.00000 -0.00337 -0.00325 4.52773 R7 4.72497 -0.00143 0.00000 -0.05636 -0.05639 4.66858 R8 2.03175 0.00014 0.00000 0.00063 0.00063 2.03239 R9 2.61609 0.00051 0.00000 0.00579 0.00589 2.62198 R10 5.04602 0.00055 0.00000 0.00787 0.00765 5.05367 R11 5.10138 0.00279 0.00000 0.09710 0.09719 5.19857 R12 5.21659 0.00047 0.00000 0.01925 0.01925 5.23585 R13 5.06259 0.00318 0.00000 0.11894 0.11923 5.18183 R14 4.44919 0.00175 0.00000 0.04942 0.04908 4.49827 R15 4.71910 -0.00053 0.00000 -0.04882 -0.04876 4.67034 R16 2.02437 0.00010 0.00000 0.00336 0.00341 2.02778 R17 2.03314 0.00009 0.00000 -0.00007 -0.00001 2.03313 R18 3.88305 -0.00162 0.00000 -0.04493 -0.04481 3.83824 R19 4.49051 0.00064 0.00000 0.02236 0.02229 4.51281 R20 4.67055 0.00024 0.00000 -0.01509 -0.01494 4.65561 R21 4.48105 0.00119 0.00000 0.02917 0.02903 4.51008 R22 5.11046 0.00211 0.00000 0.08775 0.08786 5.19832 R23 4.71698 -0.00145 0.00000 -0.05065 -0.05074 4.66624 R24 2.61539 0.00054 0.00000 0.00621 0.00618 2.62157 R25 2.02418 0.00035 0.00000 0.00340 0.00341 2.02759 R26 2.02968 0.00028 0.00000 0.00240 0.00231 2.03199 R27 2.03203 0.00015 0.00000 0.00049 0.00049 2.03252 R28 2.61604 -0.00037 0.00000 0.00530 0.00537 2.62141 R29 2.02615 0.00012 0.00000 0.00270 0.00263 2.02878 R30 2.03356 -0.00001 0.00000 -0.00035 -0.00033 2.03323 A1 2.07311 -0.00015 0.00000 0.00079 0.00007 2.07318 A2 2.09590 -0.00015 0.00000 -0.01080 -0.01121 2.08470 A3 2.01198 -0.00053 0.00000 -0.01663 -0.01714 1.99484 A4 2.07369 0.00012 0.00000 -0.00595 -0.00629 2.06740 A5 2.10306 -0.00046 0.00000 -0.00123 -0.00182 2.10124 A6 2.07343 -0.00001 0.00000 -0.00579 -0.00615 2.06728 A7 2.07838 -0.00051 0.00000 -0.00238 -0.00293 2.07545 A8 2.09130 -0.00013 0.00000 -0.00848 -0.00897 2.08233 A9 2.00875 -0.00045 0.00000 -0.01493 -0.01545 1.99330 A10 2.07463 -0.00020 0.00000 -0.00025 -0.00096 2.07367 A11 2.09567 -0.00017 0.00000 -0.01110 -0.01166 2.08401 A12 2.01407 -0.00069 0.00000 -0.01803 -0.01878 1.99529 A13 2.07129 0.00011 0.00000 -0.00491 -0.00521 2.06609 A14 2.10555 -0.00042 0.00000 -0.00195 -0.00246 2.10309 A15 2.07240 -0.00004 0.00000 -0.00545 -0.00578 2.06663 A16 2.08053 -0.00027 0.00000 -0.00348 -0.00377 2.07675 A17 2.08880 -0.00019 0.00000 -0.00720 -0.00757 2.08123 A18 2.00384 -0.00044 0.00000 -0.01154 -0.01194 1.99189 D1 2.93272 -0.00097 0.00000 -0.03753 -0.03744 2.89527 D2 -0.48527 -0.00245 0.00000 -0.09156 -0.09142 -0.57668 D3 0.28332 0.00104 0.00000 0.02684 0.02666 0.30998 D4 -3.13467 -0.00044 0.00000 -0.02719 -0.02731 3.12121 D5 0.50014 0.00254 0.00000 0.08357 0.08343 0.58357 D6 -3.14021 -0.00001 0.00000 0.02223 0.02225 -3.11796 D7 -2.91781 0.00108 0.00000 0.02952 0.02944 -2.88836 D8 -0.27498 -0.00147 0.00000 -0.03182 -0.03174 -0.30671 D9 -2.93896 0.00114 0.00000 0.04325 0.04308 -2.89588 D10 0.48300 0.00255 0.00000 0.09382 0.09360 0.57660 D11 -0.28133 -0.00149 0.00000 -0.02892 -0.02862 -0.30995 D12 3.14064 -0.00008 0.00000 0.02166 0.02190 -3.12065 D13 -0.51656 -0.00238 0.00000 -0.07220 -0.07199 -0.58855 D14 3.13672 -0.00031 0.00000 -0.02094 -0.02097 3.11575 D15 2.90558 -0.00099 0.00000 -0.02168 -0.02154 2.88403 D16 0.27567 0.00108 0.00000 0.02958 0.02948 0.30515 Item Value Threshold Converged? Maximum Force 0.003178 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.076350 0.001800 NO RMS Displacement 0.021573 0.001200 NO Predicted change in Energy=-1.699025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.849746 -0.609287 0.019285 2 6 0 3.668692 0.116183 0.078114 3 1 0 4.852077 -1.621953 0.373164 4 1 0 5.789939 -0.098969 0.131833 5 1 0 3.715024 1.182329 -0.055572 6 6 0 2.446094 -0.518305 -0.088651 7 1 0 2.331354 -1.524799 0.265261 8 1 0 1.542202 0.064598 -0.061572 9 6 0 2.519927 -1.010882 -2.057740 10 6 0 3.698865 -1.740070 -2.111850 11 1 0 2.519821 -0.000483 -2.418742 12 1 0 1.578917 -1.519863 -2.165772 13 1 0 3.648238 -2.805015 -1.969857 14 6 0 4.924254 -1.110253 -1.950448 15 1 0 5.046200 -0.107997 -2.315408 16 1 0 5.824679 -1.698816 -1.972155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387319 0.000000 3 H 1.072720 2.123339 0.000000 4 H 1.075665 2.132807 1.804801 0.000000 5 H 2.122047 1.075494 3.056256 2.445836 0.000000 6 C 2.407794 1.387492 2.687018 3.377241 2.122130 7 H 2.690904 2.125164 2.524901 3.743342 3.057127 8 H 3.376463 2.131697 3.740149 4.255282 2.443464 9 C 3.146961 2.674286 3.423685 4.039652 3.201110 10 C 2.673000 2.870979 2.742105 3.478493 3.573367 11 H 3.426831 2.750965 3.982879 4.148350 2.900367 12 H 4.037567 3.475461 4.143693 5.003063 4.039522 13 H 3.197113 3.567632 2.887665 4.040628 4.423558 14 C 2.033806 2.682470 2.380382 2.471437 3.210720 15 H 2.395971 2.770691 3.091628 2.557776 2.922982 16 H 2.470506 3.485126 2.540154 2.643385 4.052768 6 7 8 9 10 6 C 0.000000 7 H 1.073056 0.000000 8 H 1.075885 1.804373 0.000000 9 C 2.031107 2.386630 2.469269 0.000000 10 C 2.674972 2.750833 3.480180 1.387276 0.000000 11 H 2.388075 3.092399 2.552690 1.072954 2.123791 12 H 2.463645 2.544820 2.634297 1.075283 2.132036 13 H 3.195799 2.892903 4.038764 2.121255 1.075562 14 C 3.155626 3.435746 4.048012 2.408770 1.387191 15 H 3.447804 4.004693 4.169840 2.695115 2.126125 16 H 4.044259 4.152064 5.009946 3.376679 2.130799 11 12 13 14 15 11 H 0.000000 12 H 1.804941 0.000000 13 H 3.056178 2.443785 0.000000 14 C 2.689273 3.377192 2.121512 0.000000 15 H 2.530776 3.746706 3.057386 1.073584 0.000000 16 H 3.742441 4.253940 2.441430 1.075938 1.804039 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 0.926266 1.245633 -0.257576 2 6 0 1.407702 0.061863 0.282388 3 1 0 0.743648 1.295072 -1.313481 4 1 0 1.209510 2.183296 0.186966 5 1 0 1.805043 0.078747 1.281649 6 6 0 1.035700 -1.159671 -0.260386 7 1 0 0.863869 -1.226962 -1.317455 8 1 0 1.401931 -2.067633 0.185716 9 6 0 -0.925182 -1.245441 0.262088 10 6 0 -1.404166 -0.063314 -0.283519 11 1 0 -0.750023 -1.293232 1.319569 12 1 0 -1.203786 -2.183555 -0.183506 13 1 0 -1.793396 -0.083790 -1.285973 14 6 0 -1.039291 1.160621 0.257911 15 1 0 -0.879627 1.234222 1.317002 16 1 0 -1.403352 2.065683 -0.195923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5999043 4.0255044 2.4745568 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8515618197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619108540 A.U. after 12 cycles Convg = 0.8662D-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 0.000120295 -0.000281921 -0.001963608 2 6 0.000476275 0.000170242 0.003087942 3 1 0.000703456 -0.000072551 0.002186733 4 1 -0.000062497 -0.000082255 -0.000156600 5 1 -0.000014828 0.000106831 0.000035925 6 6 -0.000113001 -0.000152745 -0.002306834 7 1 -0.000580488 0.000039947 0.001613713 8 1 0.000091501 -0.000190079 -0.000149847 9 6 -0.000098741 0.000509075 0.002469976 10 6 0.000145201 -0.000355758 -0.003757179 11 1 -0.000658731 0.000084220 -0.001738447 12 1 -0.000167985 -0.000041333 -0.000192483 13 1 0.000039048 -0.000111454 -0.000010770 14 6 -0.000054172 0.000315360 0.001545647 15 1 0.000279468 -0.000134268 -0.000912499 16 1 -0.000104801 0.000196689 0.000248330 ------------------------------------------------------------------- Cartesian Forces: Max 0.003757179 RMS 0.001071872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001108726 RMS 0.000367175 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04404 0.01062 0.01181 0.01465 0.01534 Eigenvalues --- 0.01705 0.01973 0.02234 0.02293 0.02446 Eigenvalues --- 0.02501 0.02737 0.03277 0.03483 0.03695 Eigenvalues --- 0.05788 0.08396 0.08791 0.10355 0.10856 Eigenvalues --- 0.11829 0.12048 0.12266 0.12740 0.15189 Eigenvalues --- 0.15443 0.17426 0.20714 0.29374 0.36039 Eigenvalues --- 0.36694 0.37515 0.37876 0.38112 0.38951 Eigenvalues --- 0.39034 0.39166 0.39533 0.40271 0.46766 Eigenvalues --- 0.48648 0.498711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R5 R7 R23 D12 1 0.38829 -0.34732 -0.28828 0.27974 0.22423 R15 D4 D11 D8 D5 1 -0.20481 0.19403 0.18388 0.17883 -0.16170 RFO step: Lambda0=9.334545238D-07 Lambda=-4.23015494D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01199505 RMS(Int)= 0.00014781 Iteration 2 RMS(Cart)= 0.00015681 RMS(Int)= 0.00006222 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62165 0.00022 0.00000 0.00340 0.00340 2.62506 R2 2.02715 0.00026 0.00000 0.00277 0.00280 2.02995 R3 2.03271 0.00002 0.00000 0.00057 0.00055 2.03327 R4 5.05124 0.00024 0.00000 0.00748 0.00738 5.05862 R5 3.84334 -0.00037 0.00000 -0.02401 -0.02396 3.81938 R6 4.52773 0.00009 0.00000 -0.00691 -0.00686 4.52087 R7 4.66858 -0.00036 0.00000 -0.02458 -0.02457 4.64401 R8 2.03239 0.00010 0.00000 0.00063 0.00063 2.03302 R9 2.62198 0.00038 0.00000 0.00353 0.00358 2.62556 R10 5.05367 0.00018 0.00000 0.00501 0.00493 5.05859 R11 5.19857 0.00094 0.00000 0.04939 0.04942 5.24799 R12 5.23585 0.00031 0.00000 0.01010 0.01008 5.24593 R13 5.18183 0.00111 0.00000 0.06441 0.06447 5.24630 R14 4.49827 0.00046 0.00000 0.02311 0.02302 4.52129 R15 4.67034 -0.00022 0.00000 -0.02604 -0.02601 4.64433 R16 2.02778 0.00022 0.00000 0.00214 0.00214 2.02993 R17 2.03313 0.00003 0.00000 0.00004 0.00004 2.03317 R18 3.83824 -0.00056 0.00000 -0.02004 -0.02001 3.81822 R19 4.51281 0.00009 0.00000 0.00855 0.00852 4.52133 R20 4.65561 -0.00004 0.00000 -0.01196 -0.01190 4.64372 R21 4.51008 0.00017 0.00000 0.01080 0.01080 4.52088 R22 5.19832 0.00092 0.00000 0.04910 0.04909 5.24741 R23 4.66624 -0.00036 0.00000 -0.02262 -0.02262 4.64362 R24 2.62157 0.00047 0.00000 0.00388 0.00389 2.62546 R25 2.02759 0.00036 0.00000 0.00239 0.00240 2.02999 R26 2.03199 0.00021 0.00000 0.00126 0.00123 2.03322 R27 2.03252 0.00011 0.00000 0.00048 0.00048 2.03300 R28 2.62141 0.00010 0.00000 0.00347 0.00350 2.62491 R29 2.02878 0.00008 0.00000 0.00123 0.00120 2.02998 R30 2.03323 0.00001 0.00000 -0.00008 -0.00008 2.03314 A1 2.07318 0.00002 0.00000 0.00159 0.00144 2.07462 A2 2.08470 -0.00014 0.00000 -0.00689 -0.00696 2.07774 A3 1.99484 -0.00016 0.00000 -0.00830 -0.00840 1.98643 A4 2.06740 -0.00003 0.00000 -0.00441 -0.00448 2.06292 A5 2.10124 0.00001 0.00000 0.00169 0.00156 2.10281 A6 2.06728 -0.00011 0.00000 -0.00432 -0.00439 2.06289 A7 2.07545 -0.00027 0.00000 -0.00058 -0.00067 2.07478 A8 2.08233 0.00001 0.00000 -0.00496 -0.00505 2.07727 A9 1.99330 -0.00007 0.00000 -0.00703 -0.00714 1.98617 A10 2.07367 0.00000 0.00000 0.00103 0.00089 2.07456 A11 2.08401 -0.00015 0.00000 -0.00635 -0.00643 2.07758 A12 1.99529 -0.00021 0.00000 -0.00917 -0.00930 1.98599 A13 2.06609 0.00002 0.00000 -0.00321 -0.00327 2.06281 A14 2.10309 -0.00007 0.00000 0.00003 -0.00009 2.10300 A15 2.06663 -0.00007 0.00000 -0.00368 -0.00375 2.06287 A16 2.07675 -0.00020 0.00000 -0.00177 -0.00181 2.07494 A17 2.08123 0.00003 0.00000 -0.00371 -0.00378 2.07744 A18 1.99189 -0.00008 0.00000 -0.00526 -0.00534 1.98655 D1 2.89527 -0.00037 0.00000 -0.02235 -0.02234 2.87294 D2 -0.57668 -0.00084 0.00000 -0.04704 -0.04703 -0.62371 D3 0.30998 0.00022 0.00000 0.00671 0.00668 0.31666 D4 3.12121 -0.00025 0.00000 -0.01797 -0.01801 3.10319 D5 0.58357 0.00076 0.00000 0.04094 0.04092 0.62450 D6 -3.11796 0.00011 0.00000 0.01439 0.01442 -3.10354 D7 -2.88836 0.00031 0.00000 0.01624 0.01622 -2.87215 D8 -0.30671 -0.00035 0.00000 -0.01030 -0.01029 -0.31700 D9 -2.89588 0.00040 0.00000 0.02432 0.02429 -2.87159 D10 0.57660 0.00085 0.00000 0.04825 0.04823 0.62483 D11 -0.30995 -0.00037 0.00000 -0.00680 -0.00673 -0.31668 D12 -3.12065 0.00009 0.00000 0.01712 0.01720 -3.10344 D13 -0.58855 -0.00071 0.00000 -0.03515 -0.03511 -0.62366 D14 3.11575 -0.00020 0.00000 -0.01280 -0.01283 3.10293 D15 2.88403 -0.00027 0.00000 -0.01130 -0.01127 2.87277 D16 0.30515 0.00024 0.00000 0.01104 0.01102 0.31617 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.036841 0.001800 NO RMS Displacement 0.012041 0.001200 NO Predicted change in Energy=-2.160401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.853388 -0.615375 0.016258 2 6 0 3.671088 0.110581 0.085621 3 1 0 4.867081 -1.621381 0.392659 4 1 0 5.790874 -0.098442 0.123908 5 1 0 3.720123 1.176341 -0.052771 6 6 0 2.445788 -0.519105 -0.094736 7 1 0 2.316972 -1.519141 0.275698 8 1 0 1.546913 0.071699 -0.071337 9 6 0 2.516034 -1.010222 -2.053398 10 6 0 3.698733 -1.735898 -2.123142 11 1 0 2.501708 -0.004523 -2.430659 12 1 0 1.578803 -1.527546 -2.161123 13 1 0 3.649939 -2.801700 -1.985051 14 6 0 4.923695 -1.106225 -1.943100 15 1 0 5.052196 -0.105814 -2.312718 16 1 0 5.822691 -1.696833 -1.966220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389121 0.000000 3 H 1.074203 2.127054 0.000000 4 H 1.075958 2.130410 1.801378 0.000000 5 H 2.121156 1.075826 3.056332 2.438093 0.000000 6 C 2.412079 1.389386 2.704667 3.378514 2.121374 7 H 2.705090 2.127382 2.554836 3.756250 3.056525 8 H 3.378243 2.130321 3.755705 4.251855 2.437913 9 C 3.146840 2.676892 3.447336 4.036902 3.198968 10 C 2.676908 2.879043 2.776222 3.479591 3.573238 11 H 3.448324 2.777114 4.022479 4.165722 2.921186 12 H 4.036824 3.479795 4.164537 5.000524 4.042450 13 H 3.198991 3.573445 2.920290 4.042142 4.423058 14 C 2.021129 2.676817 2.392564 2.457671 3.198755 15 H 2.392343 2.776025 3.106489 2.546143 2.919880 16 H 2.457502 3.479395 2.546212 2.631445 4.041931 6 7 8 9 10 6 C 0.000000 7 H 1.074191 0.000000 8 H 1.075906 1.801165 0.000000 9 C 2.020517 2.392344 2.457298 0.000000 10 C 2.676731 2.776811 3.479604 1.389333 0.000000 11 H 2.392584 3.106857 2.546339 1.074226 2.127227 12 H 2.457350 2.546185 2.631693 1.075932 2.130482 13 H 3.198986 2.921086 4.042455 2.121274 1.075818 14 C 3.146615 3.447981 4.036541 2.412098 1.389042 15 H 3.447262 4.022293 4.164410 2.705054 2.127199 16 H 4.036455 4.165074 5.000057 3.378316 2.130106 11 12 13 14 15 11 H 0.000000 12 H 1.801111 0.000000 13 H 3.056337 2.438046 0.000000 14 C 2.705084 3.378365 2.121050 0.000000 15 H 2.555222 3.756163 3.056386 1.074221 0.000000 16 H 3.756134 4.251732 2.437610 1.075893 1.801406 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 -0.978862 -1.204848 -0.256934 2 6 0 -1.412437 0.001572 0.278061 3 1 0 -0.824303 -1.276090 -1.317570 4 1 0 -1.303413 -2.124522 0.197547 5 1 0 -1.803092 0.001960 1.280454 6 6 0 -0.975606 1.207229 -0.256694 7 1 0 -0.821513 1.278745 -1.317367 8 1 0 -1.298244 2.127329 0.198162 9 6 0 0.978622 1.204953 0.256602 10 6 0 1.412405 -0.001837 -0.277942 11 1 0 0.824952 1.276853 1.317346 12 1 0 1.303432 2.124360 -0.198171 13 1 0 1.803348 -0.002454 -1.280213 14 6 0 0.975849 -1.207143 0.256934 15 1 0 0.820854 -1.278365 1.317526 16 1 0 1.298150 -2.127369 -0.197877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911085 4.0332698 2.4718012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7625018258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322225 A.U. after 12 cycles Convg = 0.6853D-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 -0.000023431 0.000004360 0.000084768 2 6 0.000023301 -0.000062987 -0.000025400 3 1 0.000006420 -0.000019317 0.000019305 4 1 -0.000005945 0.000046909 -0.000031577 5 1 -0.000009375 0.000022973 0.000057802 6 6 -0.000001968 -0.000019589 -0.000153598 7 1 0.000027196 -0.000034316 0.000043708 8 1 -0.000037217 0.000066260 -0.000025198 9 6 -0.000040981 0.000120698 0.000119949 10 6 -0.000024442 -0.000019044 0.000003697 11 1 0.000024260 0.000028278 -0.000004174 12 1 -0.000009206 -0.000081018 0.000025002 13 1 0.000002373 -0.000031287 -0.000041566 14 6 0.000028685 0.000035011 -0.000052795 15 1 -0.000005415 -0.000006057 -0.000033195 16 1 0.000045744 -0.000050875 0.000013273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153598 RMS 0.000047646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073791 RMS 0.000030343 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.04385 0.01064 0.01184 0.01469 0.01533 Eigenvalues --- 0.01693 0.01969 0.02229 0.02289 0.02441 Eigenvalues --- 0.02520 0.02733 0.03270 0.03471 0.03688 Eigenvalues --- 0.05768 0.08358 0.08713 0.10254 0.10739 Eigenvalues --- 0.11808 0.12006 0.12228 0.12697 0.15137 Eigenvalues --- 0.15382 0.17409 0.20668 0.29326 0.36014 Eigenvalues --- 0.36681 0.37500 0.37757 0.38094 0.38853 Eigenvalues --- 0.39004 0.39162 0.39518 0.40227 0.46754 Eigenvalues --- 0.48595 0.498341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R5 R7 R23 D12 1 0.38972 -0.34589 -0.28660 0.28135 0.22227 R15 D4 D11 D8 D5 1 -0.20290 0.19414 0.18306 0.17855 -0.16395 RFO step: Lambda0=1.631053857D-07 Lambda=-5.96950179D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055942 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62506 -0.00002 0.00000 0.00028 0.00028 2.62534 R2 2.02995 0.00003 0.00000 0.00006 0.00006 2.03001 R3 2.03327 0.00000 0.00000 0.00002 0.00002 2.03329 R4 5.05862 0.00001 0.00000 -0.00028 -0.00028 5.05834 R5 3.81938 0.00001 0.00000 -0.00109 -0.00109 3.81829 R6 4.52087 0.00001 0.00000 0.00057 0.00057 4.52144 R7 4.64401 0.00004 0.00000 -0.00092 -0.00092 4.64309 R8 2.03302 0.00001 0.00000 0.00006 0.00006 2.03308 R9 2.62556 0.00001 0.00000 -0.00020 -0.00020 2.62536 R10 5.05859 -0.00003 0.00000 0.00010 0.00010 5.05869 R11 5.24799 0.00001 0.00000 0.00007 0.00007 5.24806 R12 5.24593 0.00002 0.00000 0.00122 0.00122 5.24715 R13 5.24630 0.00001 0.00000 0.00106 0.00106 5.24736 R14 4.52129 -0.00001 0.00000 -0.00002 -0.00002 4.52127 R15 4.64433 0.00002 0.00000 -0.00080 -0.00080 4.64353 R16 2.02993 0.00005 0.00000 0.00011 0.00011 2.03003 R17 2.03317 0.00007 0.00000 0.00015 0.00015 2.03332 R18 3.81822 -0.00007 0.00000 0.00016 0.00016 3.81839 R19 4.52133 -0.00003 0.00000 -0.00060 -0.00060 4.52073 R20 4.64372 -0.00001 0.00000 -0.00024 -0.00024 4.64348 R21 4.52088 -0.00001 0.00000 -0.00018 -0.00018 4.52070 R22 5.24741 0.00000 0.00000 0.00048 0.00048 5.24789 R23 4.64362 0.00000 0.00000 0.00027 0.00027 4.64389 R24 2.62546 0.00005 0.00000 -0.00013 -0.00013 2.62533 R25 2.02999 0.00004 0.00000 0.00007 0.00007 2.03006 R26 2.03322 0.00005 0.00000 0.00011 0.00011 2.03333 R27 2.03300 0.00003 0.00000 0.00007 0.00007 2.03307 R28 2.62491 0.00004 0.00000 0.00041 0.00041 2.62532 R29 2.02998 -0.00001 0.00000 0.00000 0.00000 2.02999 R30 2.03314 0.00005 0.00000 0.00016 0.00016 2.03330 A1 2.07462 0.00002 0.00000 0.00013 0.00013 2.07475 A2 2.07774 -0.00005 0.00000 -0.00064 -0.00064 2.07709 A3 1.98643 0.00003 0.00000 0.00009 0.00009 1.98652 A4 2.06292 -0.00001 0.00000 -0.00015 -0.00015 2.06277 A5 2.10281 0.00004 0.00000 0.00042 0.00042 2.10323 A6 2.06289 -0.00002 0.00000 -0.00004 -0.00004 2.06284 A7 2.07478 -0.00005 0.00000 -0.00018 -0.00018 2.07460 A8 2.07727 -0.00002 0.00000 -0.00013 -0.00013 2.07714 A9 1.98617 0.00005 0.00000 0.00040 0.00040 1.98657 A10 2.07456 -0.00001 0.00000 0.00021 0.00021 2.07477 A11 2.07758 -0.00007 0.00000 -0.00041 -0.00041 2.07717 A12 1.98599 0.00007 0.00000 0.00051 0.00051 1.98650 A13 2.06281 0.00000 0.00000 0.00004 0.00004 2.06286 A14 2.10300 0.00001 0.00000 0.00011 0.00011 2.10311 A15 2.06287 0.00000 0.00000 -0.00006 -0.00006 2.06281 A16 2.07494 -0.00002 0.00000 -0.00028 -0.00028 2.07467 A17 2.07744 0.00001 0.00000 -0.00027 -0.00027 2.07717 A18 1.98655 0.00002 0.00000 -0.00004 -0.00004 1.98651 D1 2.87294 -0.00002 0.00000 -0.00173 -0.00173 2.87121 D2 -0.62371 -0.00001 0.00000 -0.00102 -0.00102 -0.62473 D3 0.31666 -0.00004 0.00000 -0.00099 -0.00099 0.31567 D4 3.10319 -0.00003 0.00000 -0.00027 -0.00027 3.10292 D5 0.62450 0.00002 0.00000 0.00035 0.00035 0.62485 D6 -3.10354 0.00001 0.00000 0.00066 0.00066 -3.10288 D7 -2.87215 0.00004 0.00000 0.00105 0.00105 -2.87110 D8 -0.31700 0.00002 0.00000 0.00135 0.00135 -0.31565 D9 -2.87159 0.00002 0.00000 0.00047 0.00047 -2.87112 D10 0.62483 0.00001 0.00000 0.00019 0.00019 0.62502 D11 -0.31668 0.00002 0.00000 0.00122 0.00122 -0.31546 D12 -3.10344 0.00001 0.00000 0.00093 0.00093 -3.10251 D13 -0.62366 0.00000 0.00000 -0.00127 -0.00127 -0.62494 D14 3.10293 -0.00003 0.00000 -0.00018 -0.00018 3.10275 D15 2.87277 -0.00001 0.00000 -0.00158 -0.00158 2.87119 D16 0.31617 -0.00004 0.00000 -0.00048 -0.00048 0.31569 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002082 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-2.169184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.853493 -0.615613 0.016023 2 6 0 3.671022 0.110322 0.085675 3 1 0 4.867637 -1.621474 0.392878 4 1 0 5.790627 -0.098024 0.123690 5 1 0 3.720238 1.176241 -0.051670 6 6 0 2.445581 -0.518814 -0.094826 7 1 0 2.316513 -1.518885 0.275589 8 1 0 1.546969 0.072545 -0.071705 9 6 0 2.515959 -1.010366 -2.053464 10 6 0 3.698704 -1.735828 -2.123280 11 1 0 2.501292 -0.004545 -2.430496 12 1 0 1.578951 -1.528315 -2.160697 13 1 0 3.650038 -2.801755 -1.985831 14 6 0 4.923823 -1.106094 -1.942833 15 1 0 5.052448 -0.105988 -2.313235 16 1 0 5.822732 -1.696989 -1.965930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 H 1.074233 2.127294 0.000000 4 H 1.075969 2.130159 1.801464 0.000000 5 H 2.121224 1.075858 3.056364 2.437419 0.000000 6 C 2.412405 1.389280 2.705563 3.378482 2.121279 7 H 2.705465 2.127223 2.555878 3.756512 3.056345 8 H 3.378514 2.130210 3.756644 4.251576 2.437549 9 C 3.146851 2.676944 3.447961 4.036808 3.199800 10 C 2.676758 2.878978 2.776784 3.479571 3.573818 11 H 3.448436 2.777153 4.023120 4.165613 2.922140 12 H 4.036553 3.479666 4.164718 5.000237 4.043232 13 H 3.199210 3.573761 2.921279 4.042569 4.423841 14 C 2.020553 2.676568 2.392555 2.457249 3.199088 15 H 2.392643 2.776670 3.107072 2.546287 2.921228 16 H 2.457018 3.479269 2.545954 2.631394 4.042317 6 7 8 9 10 6 C 0.000000 7 H 1.074247 0.000000 8 H 1.075985 1.801516 0.000000 9 C 2.020603 2.392250 2.457439 0.000000 10 C 2.676950 2.777065 3.479819 1.389265 0.000000 11 H 2.392265 3.106488 2.545697 1.074264 2.127327 12 H 2.457226 2.545501 2.632045 1.075990 2.130215 13 H 3.199755 2.921997 4.043313 2.121270 1.075854 14 C 3.146698 3.448167 4.036515 2.412304 1.389259 15 H 3.447828 4.022888 4.164699 2.705394 2.127224 16 H 4.036616 4.165297 5.000149 3.378441 2.130202 11 12 13 14 15 11 H 0.000000 12 H 1.801493 0.000000 13 H 3.056424 2.437546 0.000000 14 C 2.705528 3.378447 2.121237 0.000000 15 H 2.555864 3.756523 3.056323 1.074222 0.000000 16 H 3.756615 4.251595 2.437520 1.075978 1.801455 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 -0.977924 -1.205492 -0.257008 2 6 0 -1.412401 0.000882 0.277747 3 1 0 -0.823739 -1.277165 -1.317700 4 1 0 -1.302352 -2.124939 0.198045 5 1 0 -1.804090 0.000888 1.279770 6 6 0 -0.976319 1.206913 -0.256500 7 1 0 -0.822189 1.278713 -1.317206 8 1 0 -1.299478 2.126636 0.198935 9 6 0 0.978079 1.205533 0.256497 10 6 0 1.412477 -0.001088 -0.277751 11 1 0 0.824058 1.277735 1.317208 12 1 0 1.302300 2.124821 -0.199073 13 1 0 1.804090 -0.001648 -1.279799 14 6 0 0.976148 -1.206771 0.257028 15 1 0 0.821981 -1.278128 1.317732 16 1 0 1.299068 -2.126773 -0.197996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906120 4.0335638 2.4716210 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7575563198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322432 A.U. after 9 cycles Convg = 0.9625D-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 -0.000032949 0.000017519 -0.000039726 2 6 -0.000029270 0.000017325 0.000016133 3 1 0.000000443 -0.000008846 -0.000010310 4 1 0.000013265 0.000010287 -0.000003773 5 1 -0.000003213 -0.000003650 0.000003727 6 6 0.000054422 -0.000025613 0.000019645 7 1 -0.000011798 0.000005535 0.000000686 8 1 0.000000291 0.000001939 -0.000013740 9 6 0.000003368 0.000031178 -0.000001062 10 6 -0.000021539 -0.000008965 0.000006757 11 1 0.000003840 -0.000018119 0.000000550 12 1 0.000004267 -0.000005010 -0.000003212 13 1 -0.000003216 0.000002538 -0.000003731 14 6 0.000011274 -0.000024639 0.000023383 15 1 0.000007339 0.000020886 0.000016263 16 1 0.000003475 -0.000012365 -0.000011590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054422 RMS 0.000016839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036319 RMS 0.000011583 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 Eigenvalues --- -0.04245 0.00841 0.01115 0.01388 0.01482 Eigenvalues --- 0.01559 0.01972 0.02216 0.02279 0.02413 Eigenvalues --- 0.02467 0.02744 0.03266 0.03397 0.04164 Eigenvalues --- 0.05779 0.08361 0.08728 0.10285 0.10767 Eigenvalues --- 0.11813 0.11988 0.12234 0.12700 0.15135 Eigenvalues --- 0.15396 0.17432 0.20685 0.29333 0.36017 Eigenvalues --- 0.36681 0.37474 0.37763 0.38093 0.38869 Eigenvalues --- 0.39015 0.39162 0.39540 0.40222 0.46754 Eigenvalues --- 0.48585 0.498481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R5 R23 R7 D12 1 0.39710 -0.35115 0.27344 -0.27076 0.21909 R15 D4 D11 D8 R20 1 -0.20459 0.19275 0.18054 0.18000 0.16631 RFO step: Lambda0=1.355702519D-09 Lambda=-1.66688812D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071512 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 -0.00001 0.00000 0.00006 0.00006 2.62539 R2 2.03001 0.00002 0.00000 0.00006 0.00006 2.03006 R3 2.03329 0.00002 0.00000 0.00006 0.00006 2.03335 R4 5.05834 0.00000 0.00000 0.00018 0.00018 5.05852 R5 3.81829 0.00000 0.00000 -0.00067 -0.00067 3.81762 R6 4.52144 -0.00004 0.00000 -0.00130 -0.00130 4.52014 R7 4.64309 0.00002 0.00000 0.00000 0.00000 4.64309 R8 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03305 R9 2.62536 -0.00002 0.00000 -0.00009 -0.00009 2.62527 R10 5.05869 0.00000 0.00000 -0.00030 -0.00030 5.05839 R11 5.24806 -0.00001 0.00000 -0.00063 -0.00063 5.24742 R12 5.24715 0.00002 0.00000 0.00100 0.00100 5.24814 R13 5.24736 0.00000 0.00000 0.00103 0.00103 5.24839 R14 4.52127 -0.00002 0.00000 -0.00086 -0.00086 4.52041 R15 4.64353 0.00000 0.00000 -0.00058 -0.00058 4.64294 R16 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03004 R17 2.03332 0.00001 0.00000 0.00004 0.00004 2.03336 R18 3.81839 0.00000 0.00000 -0.00012 -0.00012 3.81827 R19 4.52073 0.00001 0.00000 0.00025 0.00025 4.52098 R20 4.64348 0.00001 0.00000 -0.00014 -0.00014 4.64334 R21 4.52070 0.00001 0.00000 0.00041 0.00041 4.52111 R22 5.24789 -0.00001 0.00000 -0.00024 -0.00024 5.24765 R23 4.64389 -0.00001 0.00000 -0.00082 -0.00082 4.64307 R24 2.62533 -0.00001 0.00000 -0.00007 -0.00007 2.62526 R25 2.03006 -0.00002 0.00000 -0.00007 -0.00007 2.03000 R26 2.03333 0.00000 0.00000 0.00002 0.00002 2.03334 R27 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R28 2.62532 0.00001 0.00000 0.00007 0.00007 2.62539 R29 2.02999 0.00003 0.00000 0.00009 0.00009 2.03007 R30 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 A1 2.07475 0.00000 0.00000 -0.00004 -0.00004 2.07471 A2 2.07709 0.00000 0.00000 -0.00013 -0.00013 2.07696 A3 1.98652 0.00000 0.00000 -0.00006 -0.00006 1.98646 A4 2.06277 0.00001 0.00000 0.00005 0.00005 2.06282 A5 2.10323 -0.00002 0.00000 -0.00009 -0.00009 2.10314 A6 2.06284 0.00001 0.00000 0.00001 0.00001 2.06285 A7 2.07460 0.00002 0.00000 0.00026 0.00026 2.07486 A8 2.07714 -0.00001 0.00000 -0.00005 -0.00005 2.07709 A9 1.98657 -0.00001 0.00000 -0.00009 -0.00009 1.98648 A10 2.07477 0.00000 0.00000 0.00001 0.00001 2.07478 A11 2.07717 -0.00001 0.00000 -0.00015 -0.00015 2.07702 A12 1.98650 0.00000 0.00000 0.00008 0.00008 1.98658 A13 2.06286 0.00000 0.00000 -0.00002 -0.00002 2.06283 A14 2.10311 0.00000 0.00000 0.00007 0.00007 2.10318 A15 2.06281 0.00000 0.00000 -0.00002 -0.00002 2.06279 A16 2.07467 0.00000 0.00000 0.00009 0.00009 2.07476 A17 2.07717 0.00000 0.00000 -0.00022 -0.00022 2.07695 A18 1.98651 0.00001 0.00000 -0.00004 -0.00004 1.98647 D1 2.87121 0.00000 0.00000 -0.00081 -0.00081 2.87040 D2 -0.62473 -0.00001 0.00000 -0.00091 -0.00091 -0.62564 D3 0.31567 0.00000 0.00000 -0.00035 -0.00036 0.31531 D4 3.10292 -0.00001 0.00000 -0.00046 -0.00046 3.10246 D5 0.62485 0.00001 0.00000 0.00041 0.00041 0.62526 D6 -3.10288 0.00001 0.00000 0.00061 0.00061 -3.10228 D7 -2.87110 0.00000 0.00000 0.00031 0.00031 -2.87079 D8 -0.31565 0.00000 0.00000 0.00052 0.00052 -0.31513 D9 -2.87112 0.00001 0.00000 0.00027 0.00027 -2.87085 D10 0.62502 0.00001 0.00000 0.00018 0.00018 0.62519 D11 -0.31546 0.00000 0.00000 0.00018 0.00018 -0.31528 D12 -3.10251 0.00000 0.00000 0.00009 0.00009 -3.10242 D13 -0.62494 0.00001 0.00000 -0.00056 -0.00056 -0.62550 D14 3.10275 -0.00001 0.00000 -0.00024 -0.00024 3.10251 D15 2.87119 0.00001 0.00000 -0.00065 -0.00065 2.87053 D16 0.31569 0.00000 0.00000 -0.00033 -0.00033 0.31536 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002101 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-8.266545D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.853549 -0.615111 0.015679 2 6 0 3.670798 0.110376 0.085830 3 1 0 4.868320 -1.620837 0.392956 4 1 0 5.790484 -0.097015 0.122948 5 1 0 3.719525 1.176345 -0.051218 6 6 0 2.445655 -0.519234 -0.094673 7 1 0 2.316724 -1.519361 0.275642 8 1 0 1.546829 0.071844 -0.071732 9 6 0 2.516028 -1.009961 -2.053454 10 6 0 3.698503 -1.735788 -2.123363 11 1 0 2.501697 -0.004098 -2.430281 12 1 0 1.578924 -1.527707 -2.160914 13 1 0 3.649419 -2.801751 -1.986365 14 6 0 4.923898 -1.106607 -1.942556 15 1 0 5.053244 -0.106577 -2.313045 16 1 0 5.822432 -1.698101 -1.965568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389299 0.000000 3 H 1.074263 2.127318 0.000000 4 H 1.076001 2.130131 1.801478 0.000000 5 H 2.121273 1.075846 3.056345 2.437346 0.000000 6 C 2.412327 1.389233 2.705664 3.378389 2.121231 7 H 2.705685 2.127343 2.556306 3.756780 3.056390 8 H 3.378453 2.130154 3.756781 4.251473 2.437406 9 C 3.146620 2.676787 3.448386 4.036367 3.199576 10 C 2.676854 2.879171 2.777327 3.479637 3.574177 11 H 3.447790 2.776817 4.023110 4.164580 2.921727 12 H 4.036528 3.479528 4.165459 5.000014 4.042881 13 H 3.199923 3.574204 2.922575 4.043384 4.424359 14 C 2.020198 2.676875 2.392099 2.456940 3.199928 15 H 2.391953 2.777198 3.106384 2.545128 2.922423 16 H 2.457019 3.479706 2.545375 2.631804 4.043438 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.076006 1.801483 0.000000 9 C 2.020541 2.392466 2.457005 0.000000 10 C 2.676791 2.776937 3.479429 1.389230 0.000000 11 H 2.392398 3.106807 2.545642 1.074227 2.127274 12 H 2.457150 2.545824 2.631401 1.075999 2.130100 13 H 3.199598 2.921861 4.042803 2.121223 1.075851 14 C 3.146643 3.447916 4.036499 2.412359 1.389299 15 H 3.448330 4.023158 4.165365 2.705726 2.127353 16 H 4.036409 4.164728 5.000010 3.378397 2.130116 11 12 13 14 15 11 H 0.000000 12 H 1.801514 0.000000 13 H 3.056336 2.437336 0.000000 14 C 2.705634 3.378440 2.121257 0.000000 15 H 2.556293 3.756814 3.056372 1.074268 0.000000 16 H 3.756712 4.251418 2.437307 1.075992 1.801482 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 -0.976929 1.206241 0.256526 2 6 0 -1.412574 -0.000032 -0.277581 3 1 0 -0.823015 1.278408 1.317253 4 1 0 -1.300618 2.125706 -0.199092 5 1 0 -1.804650 -0.000195 -1.279440 6 6 0 -0.977097 -1.206086 0.256986 7 1 0 -0.822804 -1.277899 1.317668 8 1 0 -1.300689 -2.125767 -0.198276 9 6 0 0.976981 -1.206177 -0.256982 10 6 0 1.412572 -0.000154 0.277554 11 1 0 0.822616 -1.277889 -1.317639 12 1 0 1.300666 -2.125834 0.198247 13 1 0 1.804681 -0.000352 1.279405 14 6 0 0.977041 1.206181 -0.256506 15 1 0 0.822957 1.278404 -1.317210 16 1 0 1.300888 2.125585 0.199103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907848 4.0336573 2.4715978 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7592422095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322443 A.U. after 13 cycles Convg = 0.7121D-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 0.000032720 -0.000049937 -0.000004101 2 6 -0.000025996 -0.000001541 -0.000020297 3 1 -0.000002016 0.000009535 -0.000008374 4 1 -0.000001205 -0.000005881 0.000008198 5 1 -0.000002208 0.000000405 -0.000017054 6 6 -0.000021370 0.000034482 0.000032493 7 1 0.000010455 -0.000000026 -0.000021935 8 1 0.000008925 -0.000002066 0.000015966 9 6 0.000003957 -0.000045055 -0.000037374 10 6 -0.000020303 -0.000006631 0.000020112 11 1 -0.000003632 0.000011924 0.000014215 12 1 0.000000275 0.000008970 -0.000005659 13 1 -0.000003213 0.000001732 0.000011952 14 6 0.000023521 0.000058509 0.000018235 15 1 -0.000005972 -0.000018614 -0.000002695 16 1 0.000006061 0.000004193 -0.000003683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058509 RMS 0.000019665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037501 RMS 0.000012590 Search for a saddle point. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 Eigenvalues --- -0.05057 0.00865 0.01152 0.01478 0.01544 Eigenvalues --- 0.01684 0.01977 0.02215 0.02312 0.02446 Eigenvalues --- 0.02610 0.02870 0.03255 0.03431 0.04379 Eigenvalues --- 0.05826 0.08363 0.08867 0.10311 0.10770 Eigenvalues --- 0.11828 0.12034 0.12234 0.12691 0.15141 Eigenvalues --- 0.15401 0.17448 0.20709 0.29328 0.36024 Eigenvalues --- 0.36686 0.37480 0.37766 0.38121 0.38907 Eigenvalues --- 0.39025 0.39163 0.39547 0.40237 0.46754 Eigenvalues --- 0.48586 0.498611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R18 R7 R15 D12 1 0.39246 -0.35118 0.28501 0.24980 -0.21620 D8 R23 D11 D6 D13 1 -0.20354 -0.20298 -0.18519 -0.17854 0.17565 RFO step: Lambda0=3.372201460D-08 Lambda=-1.08779049D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034372 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62539 0.00004 0.00000 -0.00004 -0.00004 2.62535 R2 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R3 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 5.05852 -0.00001 0.00000 -0.00015 -0.00015 5.05837 R5 3.81762 -0.00002 0.00000 0.00048 0.00048 3.81810 R6 4.52014 0.00003 0.00000 0.00055 0.00055 4.52069 R7 4.64309 -0.00002 0.00000 0.00031 0.00031 4.64340 R8 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R9 2.62527 -0.00001 0.00000 0.00003 0.00003 2.62530 R10 5.05839 0.00000 0.00000 0.00006 0.00006 5.05846 R11 5.24742 0.00001 0.00000 0.00014 0.00014 5.24757 R12 5.24814 -0.00001 0.00000 -0.00056 -0.00056 5.24758 R13 5.24839 -0.00001 0.00000 -0.00086 -0.00086 5.24753 R14 4.52041 0.00001 0.00000 0.00028 0.00028 4.52069 R15 4.64294 -0.00001 0.00000 0.00044 0.00044 4.64338 R16 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R17 2.03336 -0.00002 0.00000 -0.00002 -0.00002 2.03333 R18 3.81827 0.00001 0.00000 0.00002 0.00002 3.81829 R19 4.52098 -0.00001 0.00000 -0.00014 -0.00014 4.52084 R20 4.64334 0.00001 0.00000 0.00018 0.00018 4.64353 R21 4.52111 -0.00001 0.00000 -0.00025 -0.00025 4.52085 R22 5.24765 0.00000 0.00000 -0.00010 -0.00010 5.24755 R23 4.64307 0.00002 0.00000 0.00041 0.00041 4.64347 R24 2.62526 0.00000 0.00000 0.00004 0.00004 2.62530 R25 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 R26 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R27 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R28 2.62539 0.00004 0.00000 -0.00005 -0.00005 2.62535 R29 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03003 R30 2.03333 0.00001 0.00000 -0.00001 -0.00001 2.03332 A1 2.07471 0.00000 0.00000 0.00003 0.00003 2.07474 A2 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A3 1.98646 0.00000 0.00000 0.00006 0.00006 1.98652 A4 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 A5 2.10314 0.00002 0.00000 0.00001 0.00001 2.10315 A6 2.06285 -0.00001 0.00000 -0.00001 -0.00001 2.06284 A7 2.07486 -0.00001 0.00000 -0.00010 -0.00010 2.07476 A8 2.07709 0.00000 0.00000 0.00000 0.00000 2.07709 A9 1.98648 0.00001 0.00000 0.00005 0.00005 1.98653 A10 2.07478 0.00000 0.00000 -0.00003 -0.00003 2.07476 A11 2.07702 0.00001 0.00000 0.00005 0.00005 2.07707 A12 1.98658 -0.00001 0.00000 -0.00003 -0.00003 1.98655 A13 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A14 2.10318 0.00000 0.00000 -0.00001 -0.00001 2.10318 A15 2.06279 0.00000 0.00000 0.00002 0.00002 2.06281 A16 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A17 2.07695 0.00000 0.00000 0.00010 0.00010 2.07705 A18 1.98647 0.00000 0.00000 0.00005 0.00005 1.98652 D1 2.87040 0.00001 0.00000 0.00063 0.00063 2.87103 D2 -0.62564 0.00001 0.00000 0.00066 0.00066 -0.62498 D3 0.31531 0.00001 0.00000 0.00025 0.00025 0.31557 D4 3.10246 0.00002 0.00000 0.00028 0.00028 3.10274 D5 0.62526 -0.00001 0.00000 -0.00029 -0.00029 0.62496 D6 -3.10228 -0.00001 0.00000 -0.00039 -0.00039 -3.10266 D7 -2.87079 -0.00001 0.00000 -0.00026 -0.00026 -2.87105 D8 -0.31513 0.00000 0.00000 -0.00036 -0.00036 -0.31549 D9 -2.87085 -0.00001 0.00000 -0.00021 -0.00021 -2.87106 D10 0.62519 -0.00002 0.00000 -0.00025 -0.00025 0.62494 D11 -0.31528 0.00000 0.00000 -0.00022 -0.00022 -0.31550 D12 -3.10242 0.00000 0.00000 -0.00027 -0.00027 -3.10269 D13 -0.62550 0.00000 0.00000 0.00053 0.00053 -0.62497 D14 3.10251 0.00002 0.00000 0.00024 0.00024 3.10274 D15 2.87053 0.00000 0.00000 0.00049 0.00049 2.87102 D16 0.31536 0.00001 0.00000 0.00020 0.00020 0.31555 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000906 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.752849D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6769 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0202 -DE/DX = 0.0 ! ! R6 R(1,15) 2.392 -DE/DX = 0.0 ! ! R7 R(1,16) 2.457 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0758 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3892 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,11) 2.7768 -DE/DX = 0.0 ! ! R12 R(2,15) 2.7772 -DE/DX = 0.0 ! ! R13 R(3,10) 2.7773 -DE/DX = 0.0 ! ! R14 R(3,14) 2.3921 -DE/DX = 0.0 ! ! R15 R(4,14) 2.4569 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R17 R(6,8) 1.076 -DE/DX = 0.0 ! ! R18 R(6,9) 2.0205 -DE/DX = 0.0 ! ! R19 R(6,11) 2.3924 -DE/DX = 0.0 ! ! R20 R(6,12) 2.4572 -DE/DX = 0.0 ! ! R21 R(7,9) 2.3925 -DE/DX = 0.0 ! ! R22 R(7,10) 2.7769 -DE/DX = 0.0 ! ! R23 R(8,9) 2.457 -DE/DX = 0.0 ! ! R24 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R25 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R26 R(9,12) 1.076 -DE/DX = 0.0 ! ! R27 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R28 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R30 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8719 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0013 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.8158 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.191 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.5008 -DE/DX = 0.0 ! ! A6 A(5,2,6) 118.1926 -DE/DX = 0.0 ! ! A7 A(2,6,7) 118.8809 -DE/DX = 0.0 ! ! A8 A(2,6,8) 119.0086 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.817 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.8763 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0043 -DE/DX = 0.0 ! ! A12 A(11,9,12) 113.8224 -DE/DX = 0.0 ! ! A13 A(9,10,13) 118.1917 -DE/DX = 0.0 ! ! A14 A(9,10,14) 120.5036 -DE/DX = 0.0 ! ! A15 A(13,10,14) 118.1891 -DE/DX = 0.0 ! ! A16 A(10,14,15) 118.8747 -DE/DX = 0.0 ! ! A17 A(10,14,16) 119.0005 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8165 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 164.4616 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -35.8465 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 18.0661 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 177.7579 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 35.8245 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -177.7473 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -164.4839 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -18.0558 -DE/DX = 0.0 ! ! D9 D(11,9,10,13) -164.4876 -DE/DX = 0.0 ! ! D10 D(11,9,10,14) 35.8209 -DE/DX = 0.0 ! ! D11 D(12,9,10,13) -18.0642 -DE/DX = 0.0 ! ! D12 D(12,9,10,14) -177.7557 -DE/DX = 0.0 ! ! D13 D(9,10,14,15) -35.8384 -DE/DX = 0.0 ! ! D14 D(9,10,14,16) 177.7607 -DE/DX = 0.0 ! ! D15 D(13,10,14,15) 164.4695 -DE/DX = 0.0 ! ! D16 D(13,10,14,16) 18.0686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.853549 -0.615111 0.015679 2 6 0 3.670798 0.110376 0.085830 3 1 0 4.868320 -1.620837 0.392956 4 1 0 5.790484 -0.097015 0.122948 5 1 0 3.719525 1.176345 -0.051218 6 6 0 2.445655 -0.519234 -0.094673 7 1 0 2.316724 -1.519361 0.275642 8 1 0 1.546829 0.071844 -0.071732 9 6 0 2.516028 -1.009961 -2.053454 10 6 0 3.698503 -1.735788 -2.123363 11 1 0 2.501697 -0.004098 -2.430281 12 1 0 1.578924 -1.527707 -2.160914 13 1 0 3.649419 -2.801751 -1.986365 14 6 0 4.923898 -1.106607 -1.942556 15 1 0 5.053244 -0.106577 -2.313045 16 1 0 5.822432 -1.698101 -1.965568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389299 0.000000 3 H 1.074263 2.127318 0.000000 4 H 1.076001 2.130131 1.801478 0.000000 5 H 2.121273 1.075846 3.056345 2.437346 0.000000 6 C 2.412327 1.389233 2.705664 3.378389 2.121231 7 H 2.705685 2.127343 2.556306 3.756780 3.056390 8 H 3.378453 2.130154 3.756781 4.251473 2.437406 9 C 3.146620 2.676787 3.448386 4.036367 3.199576 10 C 2.676854 2.879171 2.777327 3.479637 3.574177 11 H 3.447790 2.776817 4.023110 4.164580 2.921727 12 H 4.036528 3.479528 4.165459 5.000014 4.042881 13 H 3.199923 3.574204 2.922575 4.043384 4.424359 14 C 2.020198 2.676875 2.392099 2.456940 3.199928 15 H 2.391953 2.777198 3.106384 2.545128 2.922423 16 H 2.457019 3.479706 2.545375 2.631804 4.043438 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.076006 1.801483 0.000000 9 C 2.020541 2.392466 2.457005 0.000000 10 C 2.676791 2.776937 3.479429 1.389230 0.000000 11 H 2.392398 3.106807 2.545642 1.074227 2.127274 12 H 2.457150 2.545824 2.631401 1.075999 2.130100 13 H 3.199598 2.921861 4.042803 2.121223 1.075851 14 C 3.146643 3.447916 4.036499 2.412359 1.389299 15 H 3.448330 4.023158 4.165365 2.705726 2.127353 16 H 4.036409 4.164728 5.000010 3.378397 2.130116 11 12 13 14 15 11 H 0.000000 12 H 1.801514 0.000000 13 H 3.056336 2.437336 0.000000 14 C 2.705634 3.378440 2.121257 0.000000 15 H 2.556293 3.756814 3.056372 1.074268 0.000000 16 H 3.756712 4.251418 2.437307 1.075992 1.801482 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 -0.976929 1.206241 0.256526 2 6 0 -1.412574 -0.000032 -0.277581 3 1 0 -0.823015 1.278408 1.317253 4 1 0 -1.300618 2.125706 -0.199092 5 1 0 -1.804650 -0.000195 -1.279440 6 6 0 -0.977097 -1.206086 0.256986 7 1 0 -0.822804 -1.277899 1.317668 8 1 0 -1.300689 -2.125767 -0.198276 9 6 0 0.976981 -1.206177 -0.256982 10 6 0 1.412572 -0.000154 0.277554 11 1 0 0.822616 -1.277889 -1.317639 12 1 0 1.300666 -2.125834 0.198247 13 1 0 1.804681 -0.000352 1.279405 14 6 0 0.977041 1.206181 -0.256506 15 1 0 0.822957 1.278404 -1.317210 16 1 0 1.300888 2.125585 0.199103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907848 4.0336573 2.4715978 ********************************************************************** 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 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50794 -0.50756 -0.50297 Alpha occ. eigenvalues -- -0.47898 -0.33713 -0.28105 Alpha virt. eigenvalues -- 0.14412 0.20680 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34113 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41869 0.53028 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57356 0.88002 0.88842 0.89372 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09166 1.12134 1.14694 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29577 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40627 1.41956 1.43378 Alpha virt. eigenvalues -- 1.45969 1.48844 1.61270 1.62729 1.67690 Alpha virt. eigenvalues -- 1.77729 1.95847 2.00049 2.28250 2.30805 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373180 0.438344 0.397076 0.387638 -0.042376 -0.112863 2 C 0.438344 5.303761 -0.049725 -0.044486 0.407697 0.438532 3 H 0.397076 -0.049725 0.474411 -0.024078 0.002274 0.000556 4 H 0.387638 -0.044486 -0.024078 0.471802 -0.002380 0.003387 5 H -0.042376 0.407697 0.002274 -0.002380 0.468719 -0.042376 6 C -0.112863 0.438532 0.000556 0.003387 -0.042376 5.373117 7 H 0.000555 -0.049720 0.001854 -0.000042 0.002274 0.397086 8 H 0.003386 -0.044484 -0.000042 -0.000062 -0.002379 0.387632 9 C -0.018457 -0.055804 0.000460 0.000187 0.000216 0.093221 10 C -0.055805 -0.052640 -0.006385 0.001085 0.000009 -0.055796 11 H 0.000461 -0.006391 -0.000005 -0.000011 0.000397 -0.020993 12 H 0.000187 0.001084 -0.000011 0.000000 -0.000016 -0.010545 13 H 0.000218 0.000009 0.000397 -0.000016 0.000004 0.000216 14 C 0.093450 -0.055808 -0.021019 -0.010566 0.000218 -0.018456 15 H -0.021027 -0.006386 0.000960 -0.000564 0.000397 0.000461 16 H -0.010560 0.001085 -0.000564 -0.000291 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003386 -0.018457 -0.055805 0.000461 0.000187 2 C -0.049720 -0.044484 -0.055804 -0.052640 -0.006391 0.001084 3 H 0.001854 -0.000042 0.000460 -0.006385 -0.000005 -0.000011 4 H -0.000042 -0.000062 0.000187 0.001085 -0.000011 0.000000 5 H 0.002274 -0.002379 0.000216 0.000009 0.000397 -0.000016 6 C 0.397086 0.387632 0.093221 -0.055796 -0.020993 -0.010545 7 H 0.474373 -0.024080 -0.020989 -0.006391 0.000958 -0.000562 8 H -0.024080 0.471774 -0.010551 0.001084 -0.000562 -0.000292 9 C -0.020989 -0.010551 5.373145 0.438516 0.397091 0.387638 10 C -0.006391 0.001084 0.438516 5.303744 -0.049730 -0.044491 11 H 0.000958 -0.000562 0.397091 -0.049730 0.474370 -0.024074 12 H -0.000562 -0.000292 0.387638 -0.044491 -0.024074 0.471765 13 H 0.000397 -0.000016 -0.042379 0.407696 0.002274 -0.002379 14 C 0.000460 0.000187 -0.112847 0.438344 0.000555 0.003386 15 H -0.000005 -0.000011 0.000556 -0.049720 0.001854 -0.000042 16 H -0.000011 0.000000 0.003386 -0.044488 -0.000042 -0.000062 13 14 15 16 1 C 0.000218 0.093450 -0.021027 -0.010560 2 C 0.000009 -0.055808 -0.006386 0.001085 3 H 0.000397 -0.021019 0.000960 -0.000564 4 H -0.000016 -0.010566 -0.000564 -0.000291 5 H 0.000004 0.000218 0.000397 -0.000016 6 C 0.000216 -0.018456 0.000461 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042379 -0.112847 0.000556 0.003386 10 C 0.407696 0.438344 -0.049720 -0.044488 11 H 0.002274 0.000555 0.001854 -0.000042 12 H -0.002379 0.003386 -0.000042 -0.000062 13 H 0.468727 -0.042380 0.002274 -0.002380 14 C -0.042380 5.373179 0.397076 0.387640 15 H 0.002274 0.397076 0.474411 -0.024077 16 H -0.002380 0.387640 -0.024077 0.471793 Mulliken atomic charges: 1 1 C -0.433407 2 C -0.225066 3 H 0.223840 4 H 0.218398 5 H 0.207338 6 C -0.433365 7 H 0.223842 8 H 0.218418 9 C -0.433390 10 C -0.225032 11 H 0.223849 12 H 0.218415 13 H 0.207337 14 C -0.433422 15 H 0.223844 16 H 0.218400 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 2 C -0.017727 6 C 0.008894 9 C 0.008874 10 C -0.017695 14 C 0.008822 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3737 YY= -35.6426 ZZ= -36.8768 XY= 0.0002 XZ= 2.0262 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4093 YY= 3.3218 ZZ= 2.0875 XY= 0.0002 XZ= 2.0262 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -0.0053 ZZZ= 0.0002 XYY= 0.0006 XXY= 0.0002 XXZ= 0.0008 XZZ= -0.0007 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6473 YYYY= -308.2322 ZZZZ= -86.4908 XXXY= 0.0015 XXXZ= 13.2456 YYYX= 0.0004 YYYZ= -0.0011 ZZZX= 2.6533 ZZZY= -0.0004 XXYY= -111.4899 XXZZ= -73.4617 YYZZ= -68.8218 XXYZ= -0.0001 YYXZ= 4.0263 ZZXY= -0.0001 N-N= 2.317592422095D+02 E-N=-1.001859312575D+03 KE= 2.312267235687D+02 1|1|UNPC-CH-LAPTOP-29|FTS|RHF|3-21G|C6H10|JW1707|11-Feb-2010|0||# opt= (calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||chair_ts_1||0,1|C ,4.8535487451,-0.6151108132,0.0156789158|C,3.6707980625,0.1103764352,0 .0858304978|H,4.8683199898,-1.620836731,0.3929559274|H,5.7904842488,-0 .0970154426,0.1229478547|H,3.7195246689,1.1763448414,-0.0512181061|C,2 .4456546756,-0.5192344362,-0.0946734244|H,2.3167238933,-1.5193611393,0 .275641739|H,1.5468288133,0.0718441758,-0.0717318011|C,2.5160281946,-1 .0099611205,-2.053453592|C,3.6985031946,-1.7357880869,-2.1233626719|H, 2.5016974163,-0.0040980229,-2.4302805003|H,1.578923572,-1.527706715,-2 .160913613|H,3.6494187414,-2.8017513338,-1.9863645846|C,4.9238976536,- 1.1066068722,-1.9425560322|H,5.053243896,-0.1065772476,-2.3130453099|H ,5.8224320541,-1.6981010412,-1.9655675894||Version=IA32W-G09RevA.02|St ate=1-A|HF=-231.6193224|RMSD=7.121e-009|RMSF=1.966e-005|Dipole=-0.0002 461,-0.0000234,-0.0000399|Quadrupole=2.4601908,1.5316292,-3.99182,0.03 36333,0.2351515,-1.5450642|PG=C01 [X(C6H10)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 16:26:30 2010. 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=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=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=1,18=20,30=1/3; 99//99; ---------- chair_ts_1 ---------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\jw1707\My Documents\Year3labs.3\chairboat\chair_ts_1.chk Charge = 0 Multiplicity = 1 C,0,4.8535487451,-0.6151108132,0.0156789158 C,0,3.6707980625,0.1103764352,0.0858304978 H,0,4.8683199898,-1.620836731,0.3929559274 H,0,5.7904842488,-0.0970154426,0.1229478547 H,0,3.7195246689,1.1763448414,-0.0512181061 C,0,2.4456546756,-0.5192344362,-0.0946734244 H,0,2.3167238933,-1.5193611393,0.275641739 H,0,1.5468288133,0.0718441758,-0.0717318011 C,0,2.5160281946,-1.0099611205,-2.053453592 C,0,3.6985031946,-1.7357880869,-2.1233626719 H,0,2.5016974163,-0.0040980229,-2.4302805003 H,0,1.578923572,-1.527706715,-2.160913613 H,0,3.6494187414,-2.8017513338,-1.9863645846 C,0,4.9238976536,-1.1066068722,-1.9425560322 H,0,5.053243896,-0.1065772476,-2.3130453099 H,0,5.8224320541,-1.6981010412,-1.9655675894 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6769 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.0202 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.392 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.457 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0758 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.3892 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(2,11) 2.7768 calculate D2E/DX2 analytically ! ! R12 R(2,15) 2.7772 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.7773 calculate D2E/DX2 analytically ! ! R14 R(3,14) 2.3921 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.4569 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,9) 2.0205 calculate D2E/DX2 analytically ! ! R19 R(6,11) 2.3924 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.4572 calculate D2E/DX2 analytically ! ! R21 R(7,9) 2.3925 calculate D2E/DX2 analytically ! ! R22 R(7,10) 2.7769 calculate D2E/DX2 analytically ! ! R23 R(8,9) 2.457 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R27 R(10,13) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(10,14) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.8719 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0013 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.8158 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.191 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.5008 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 118.1926 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 118.8809 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 119.0086 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.817 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.8763 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 119.0043 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 113.8224 calculate D2E/DX2 analytically ! ! A13 A(9,10,13) 118.1917 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 120.5036 calculate D2E/DX2 analytically ! ! A15 A(13,10,14) 118.1891 calculate D2E/DX2 analytically ! ! A16 A(10,14,15) 118.8747 calculate D2E/DX2 analytically ! ! A17 A(10,14,16) 119.0005 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8165 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 164.4616 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -35.8465 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 18.0661 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 177.7579 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 35.8245 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) -177.7473 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) -164.4839 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) -18.0558 calculate D2E/DX2 analytically ! ! D9 D(11,9,10,13) -164.4876 calculate D2E/DX2 analytically ! ! D10 D(11,9,10,14) 35.8209 calculate D2E/DX2 analytically ! ! D11 D(12,9,10,13) -18.0642 calculate D2E/DX2 analytically ! ! D12 D(12,9,10,14) -177.7557 calculate D2E/DX2 analytically ! ! D13 D(9,10,14,15) -35.8384 calculate D2E/DX2 analytically ! ! D14 D(9,10,14,16) 177.7607 calculate D2E/DX2 analytically ! ! D15 D(13,10,14,15) 164.4695 calculate D2E/DX2 analytically ! ! D16 D(13,10,14,16) 18.0686 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 4.853549 -0.615111 0.015679 2 6 0 3.670798 0.110376 0.085830 3 1 0 4.868320 -1.620837 0.392956 4 1 0 5.790484 -0.097015 0.122948 5 1 0 3.719525 1.176345 -0.051218 6 6 0 2.445655 -0.519234 -0.094673 7 1 0 2.316724 -1.519361 0.275642 8 1 0 1.546829 0.071844 -0.071732 9 6 0 2.516028 -1.009961 -2.053454 10 6 0 3.698503 -1.735788 -2.123363 11 1 0 2.501697 -0.004098 -2.430281 12 1 0 1.578924 -1.527707 -2.160914 13 1 0 3.649419 -2.801751 -1.986365 14 6 0 4.923898 -1.106607 -1.942556 15 1 0 5.053244 -0.106577 -2.313045 16 1 0 5.822432 -1.698101 -1.965568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389299 0.000000 3 H 1.074263 2.127318 0.000000 4 H 1.076001 2.130131 1.801478 0.000000 5 H 2.121273 1.075846 3.056345 2.437346 0.000000 6 C 2.412327 1.389233 2.705664 3.378389 2.121231 7 H 2.705685 2.127343 2.556306 3.756780 3.056390 8 H 3.378453 2.130154 3.756781 4.251473 2.437406 9 C 3.146620 2.676787 3.448386 4.036367 3.199576 10 C 2.676854 2.879171 2.777327 3.479637 3.574177 11 H 3.447790 2.776817 4.023110 4.164580 2.921727 12 H 4.036528 3.479528 4.165459 5.000014 4.042881 13 H 3.199923 3.574204 2.922575 4.043384 4.424359 14 C 2.020198 2.676875 2.392099 2.456940 3.199928 15 H 2.391953 2.777198 3.106384 2.545128 2.922423 16 H 2.457019 3.479706 2.545375 2.631804 4.043438 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.076006 1.801483 0.000000 9 C 2.020541 2.392466 2.457005 0.000000 10 C 2.676791 2.776937 3.479429 1.389230 0.000000 11 H 2.392398 3.106807 2.545642 1.074227 2.127274 12 H 2.457150 2.545824 2.631401 1.075999 2.130100 13 H 3.199598 2.921861 4.042803 2.121223 1.075851 14 C 3.146643 3.447916 4.036499 2.412359 1.389299 15 H 3.448330 4.023158 4.165365 2.705726 2.127353 16 H 4.036409 4.164728 5.000010 3.378397 2.130116 11 12 13 14 15 11 H 0.000000 12 H 1.801514 0.000000 13 H 3.056336 2.437336 0.000000 14 C 2.705634 3.378440 2.121257 0.000000 15 H 2.556293 3.756814 3.056372 1.074268 0.000000 16 H 3.756712 4.251418 2.437307 1.075992 1.801482 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 -0.976929 1.206241 0.256526 2 6 0 -1.412574 -0.000032 -0.277581 3 1 0 -0.823015 1.278408 1.317253 4 1 0 -1.300618 2.125706 -0.199092 5 1 0 -1.804650 -0.000195 -1.279440 6 6 0 -0.977097 -1.206086 0.256986 7 1 0 -0.822804 -1.277899 1.317668 8 1 0 -1.300689 -2.125767 -0.198276 9 6 0 0.976981 -1.206177 -0.256982 10 6 0 1.412572 -0.000154 0.277554 11 1 0 0.822616 -1.277889 -1.317639 12 1 0 1.300666 -2.125834 0.198247 13 1 0 1.804681 -0.000352 1.279405 14 6 0 0.977041 1.206181 -0.256506 15 1 0 0.822957 1.278404 -1.317210 16 1 0 1.300888 2.125585 0.199103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907848 4.0336573 2.4715978 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7592422095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Documents and Settings\jw1707\M y Documents\Year3labs.3\chairboat\chair_ts_1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322443 A.U. after 1 cycles Convg = 0.1111D-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=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 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= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.11D-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= 4.71D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.09D-10 6.95D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-10 3.01D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.57D-12 5.35D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.98D-14 8.44D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50794 -0.50756 -0.50297 Alpha occ. eigenvalues -- -0.47898 -0.33713 -0.28105 Alpha virt. eigenvalues -- 0.14412 0.20680 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34113 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41869 0.53028 0.53983 Alpha virt. eigenvalues -- 0.57307 0.57356 0.88002 0.88842 0.89372 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09166 1.12134 1.14694 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29577 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40627 1.41956 1.43378 Alpha virt. eigenvalues -- 1.45969 1.48844 1.61270 1.62729 1.67690 Alpha virt. eigenvalues -- 1.77729 1.95847 2.00049 2.28250 2.30805 Alpha virt. eigenvalues -- 2.75409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373180 0.438344 0.397076 0.387638 -0.042376 -0.112863 2 C 0.438344 5.303760 -0.049725 -0.044486 0.407697 0.438532 3 H 0.397076 -0.049725 0.474411 -0.024078 0.002274 0.000556 4 H 0.387638 -0.044486 -0.024078 0.471802 -0.002380 0.003387 5 H -0.042376 0.407697 0.002274 -0.002380 0.468719 -0.042376 6 C -0.112863 0.438532 0.000556 0.003387 -0.042376 5.373117 7 H 0.000555 -0.049720 0.001854 -0.000042 0.002274 0.397086 8 H 0.003386 -0.044484 -0.000042 -0.000062 -0.002379 0.387632 9 C -0.018457 -0.055804 0.000460 0.000187 0.000216 0.093221 10 C -0.055805 -0.052640 -0.006385 0.001085 0.000009 -0.055796 11 H 0.000461 -0.006391 -0.000005 -0.000011 0.000397 -0.020993 12 H 0.000187 0.001084 -0.000011 0.000000 -0.000016 -0.010545 13 H 0.000218 0.000009 0.000397 -0.000016 0.000004 0.000216 14 C 0.093450 -0.055808 -0.021019 -0.010566 0.000218 -0.018456 15 H -0.021027 -0.006386 0.000960 -0.000564 0.000397 0.000461 16 H -0.010560 0.001085 -0.000564 -0.000291 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003386 -0.018457 -0.055805 0.000461 0.000187 2 C -0.049720 -0.044484 -0.055804 -0.052640 -0.006391 0.001084 3 H 0.001854 -0.000042 0.000460 -0.006385 -0.000005 -0.000011 4 H -0.000042 -0.000062 0.000187 0.001085 -0.000011 0.000000 5 H 0.002274 -0.002379 0.000216 0.000009 0.000397 -0.000016 6 C 0.397086 0.387632 0.093221 -0.055796 -0.020993 -0.010545 7 H 0.474373 -0.024080 -0.020989 -0.006391 0.000958 -0.000562 8 H -0.024080 0.471774 -0.010551 0.001084 -0.000562 -0.000292 9 C -0.020989 -0.010551 5.373145 0.438516 0.397091 0.387638 10 C -0.006391 0.001084 0.438516 5.303744 -0.049730 -0.044491 11 H 0.000958 -0.000562 0.397091 -0.049730 0.474370 -0.024074 12 H -0.000562 -0.000292 0.387638 -0.044491 -0.024074 0.471765 13 H 0.000397 -0.000016 -0.042379 0.407696 0.002274 -0.002379 14 C 0.000460 0.000187 -0.112847 0.438344 0.000555 0.003386 15 H -0.000005 -0.000011 0.000556 -0.049720 0.001854 -0.000042 16 H -0.000011 0.000000 0.003386 -0.044488 -0.000042 -0.000062 13 14 15 16 1 C 0.000218 0.093450 -0.021027 -0.010560 2 C 0.000009 -0.055808 -0.006386 0.001085 3 H 0.000397 -0.021019 0.000960 -0.000564 4 H -0.000016 -0.010566 -0.000564 -0.000291 5 H 0.000004 0.000218 0.000397 -0.000016 6 C 0.000216 -0.018456 0.000461 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042379 -0.112847 0.000556 0.003386 10 C 0.407696 0.438344 -0.049720 -0.044488 11 H 0.002274 0.000555 0.001854 -0.000042 12 H -0.002379 0.003386 -0.000042 -0.000062 13 H 0.468727 -0.042380 0.002274 -0.002380 14 C -0.042380 5.373179 0.397076 0.387640 15 H 0.002274 0.397076 0.474411 -0.024077 16 H -0.002380 0.387640 -0.024077 0.471793 Mulliken atomic charges: 1 1 C -0.433407 2 C -0.225066 3 H 0.223840 4 H 0.218398 5 H 0.207338 6 C -0.433365 7 H 0.223842 8 H 0.218418 9 C -0.433390 10 C -0.225032 11 H 0.223849 12 H 0.218415 13 H 0.207337 14 C -0.433422 15 H 0.223844 16 H 0.218400 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 2 C -0.017727 6 C 0.008894 9 C 0.008874 10 C -0.017695 14 C 0.008822 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084276 2 C -0.212496 3 H -0.009737 4 H 0.017955 5 H 0.027453 6 C 0.084253 7 H -0.009712 8 H 0.018031 9 C 0.084199 10 C -0.212446 11 H -0.009709 12 H 0.018040 13 H 0.027446 14 C 0.084212 15 H -0.009731 16 H 0.017967 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092493 2 C -0.185043 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092571 7 H 0.000000 8 H 0.000000 9 C 0.092529 10 C -0.185000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092449 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3737 YY= -35.6426 ZZ= -36.8768 XY= 0.0002 XZ= 2.0262 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4093 YY= 3.3218 ZZ= 2.0875 XY= 0.0002 XZ= 2.0262 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -0.0053 ZZZ= 0.0002 XYY= 0.0006 XXY= 0.0002 XXZ= 0.0008 XZZ= -0.0007 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6473 YYYY= -308.2322 ZZZZ= -86.4908 XXXY= 0.0015 XXXZ= 13.2456 YYYX= 0.0004 YYYZ= -0.0011 ZZZX= 2.6533 ZZZY= -0.0004 XXYY= -111.4899 XXZZ= -73.4617 YYZZ= -68.8218 XXYZ= -0.0001 YYXZ= 4.0263 ZZXY= -0.0001 N-N= 2.317592422095D+02 E-N=-1.001859312485D+03 KE= 2.312267235361D+02 Exact polarizability: 64.166 0.000 70.938 5.805 -0.001 49.761 Approx polarizability: 63.873 0.000 69.187 7.400 -0.001 45.874 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8911 -2.3888 0.0007 0.0010 0.0011 0.2394 Low frequencies --- 3.0931 209.5178 396.0097 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0465908 2.5565082 0.4524830 Diagonal vibrational hyperpolarizability: 0.0035199 0.0405395 -0.0006479 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 -- -817.8911 209.5178 396.0097 Red. masses -- 9.8836 2.2190 6.7665 Frc consts -- 3.8954 0.0574 0.6252 IR Inten -- 5.8615 1.5748 0.0000 Raman Activ -- 0.0002 0.0000 16.8915 Depolar (P) -- 0.2817 0.3947 0.3841 Depolar (U) -- 0.4396 0.5660 0.5551 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 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2308 422.0138 497.0470 Red. masses -- 4.3763 1.9981 1.8039 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0001 6.3589 0.0000 Raman Activ -- 17.2166 0.0001 3.8842 Depolar (P) -- 0.7500 0.7330 0.5421 Depolar (U) -- 0.8571 0.8459 0.7031 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 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.0979 574.7782 876.2319 Red. masses -- 1.5775 2.6374 1.6029 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2922 0.0000 171.6133 Raman Activ -- 0.0000 36.2194 0.0116 Depolar (P) -- 0.7485 0.7495 0.7230 Depolar (U) -- 0.8561 0.8568 0.8392 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 0.02 -0.01 2 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.35 -0.03 0.11 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.31 0.00 0.17 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 10 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.15 -0.03 -0.03 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 10 11 12 A A A Frequencies -- 876.6573 905.3628 909.6907 Red. masses -- 1.3915 1.1816 1.1448 Frc consts -- 0.6301 0.5707 0.5582 IR Inten -- 0.2037 30.1864 0.0011 Raman Activ -- 9.7427 0.0001 0.7390 Depolar (P) -- 0.7221 0.5557 0.7500 Depolar (U) -- 0.8387 0.7144 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 4 1 0.32 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 5 1 0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 0.32 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 9 6 -0.01 0.03 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 11 1 0.13 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 12 1 -0.30 0.02 0.15 -0.42 -0.02 0.17 -0.20 0.11 0.25 13 1 -0.40 0.00 0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 -0.01 -0.03 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 0.13 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 16 1 -0.29 -0.02 0.15 0.42 -0.02 -0.17 0.20 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1699 1087.2075 1097.1499 Red. masses -- 1.2973 1.9470 1.2731 Frc consts -- 0.7939 1.3559 0.9029 IR Inten -- 3.4880 0.0000 38.3958 Raman Activ -- 0.0000 36.4335 0.0000 Depolar (P) -- 0.6229 0.1282 0.5838 Depolar (U) -- 0.7677 0.2272 0.7372 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 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 4 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 8 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 12 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 15 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 16 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4976 1135.3618 1137.3670 Red. masses -- 1.0524 1.7031 1.0261 Frc consts -- 0.7605 1.2935 0.7821 IR Inten -- 0.0001 4.2833 2.7759 Raman Activ -- 3.5603 0.0000 0.0000 Depolar (P) -- 0.7500 0.7492 0.4385 Depolar (U) -- 0.8571 0.8566 0.6097 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 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 4 1 0.26 0.16 0.10 0.31 0.27 0.10 -0.24 -0.12 -0.06 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 8 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 0.31 -0.27 0.10 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9912 1221.9777 1247.4394 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0053 1.0302 1.1305 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 20.9811 12.6422 7.7127 Depolar (P) -- 0.6648 0.0865 0.7500 Depolar (U) -- 0.7987 0.1592 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 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 4 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 5 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 7 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 8 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 9 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 0.16 0.01 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 12 1 0.40 0.20 0.00 0.03 0.02 0.01 -0.34 -0.06 0.09 13 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 15 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.2249 1367.8764 1391.5522 Red. masses -- 1.3422 1.4593 1.8715 Frc consts -- 1.2699 1.6088 2.1352 IR Inten -- 6.2013 2.9384 0.0000 Raman Activ -- 0.0002 0.0000 23.8835 Depolar (P) -- 0.7500 0.7104 0.2109 Depolar (U) -- 0.8571 0.8307 0.3484 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 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 4 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.40 0.08 0.07 0.20 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9044 1414.4278 1575.2524 Red. masses -- 1.3654 1.9616 1.4007 Frc consts -- 1.6037 2.3122 2.0478 IR Inten -- 0.0000 1.1722 4.9093 Raman Activ -- 26.0985 0.0010 0.0000 Depolar (P) -- 0.7500 0.7499 0.0698 Depolar (U) -- 0.8571 0.8571 0.1306 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 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 4 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9853 1677.7251 1679.4658 Red. masses -- 1.2441 1.4322 1.2232 Frc consts -- 1.8905 2.3752 2.0327 IR Inten -- 0.0000 0.1990 11.5164 Raman Activ -- 18.3068 0.0003 0.0017 Depolar (P) -- 0.7500 0.7119 0.7468 Depolar (U) -- 0.8571 0.8317 0.8551 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 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 3 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.05 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 5 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.32 -0.05 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 9 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 11 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7171 1732.0040 3299.1202 Red. masses -- 1.2186 2.5170 1.0604 Frc consts -- 2.0281 4.4487 6.8001 IR Inten -- 0.0010 0.0000 18.9357 Raman Activ -- 18.7638 3.3232 0.2438 Depolar (P) -- 0.7470 0.7500 0.7352 Depolar (U) -- 0.8552 0.8571 0.8474 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 0.01 -0.03 -0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 3 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.05 0.01 0.28 4 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.12 0.34 -0.18 5 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 6 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 0.03 -0.01 7 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.23 8 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.10 -0.30 -0.15 9 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.00 -0.03 -0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 11 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.23 12 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.10 0.30 -0.15 13 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 15 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.05 -0.01 0.28 16 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 -0.12 -0.34 -0.18 34 35 36 A A A Frequencies -- 3299.5941 3303.9382 3305.9594 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7923 6.8388 6.8070 IR Inten -- 0.0915 0.0100 42.1659 Raman Activ -- 48.4269 149.5684 0.0304 Depolar (P) -- 0.7499 0.2668 0.5147 Depolar (U) -- 0.8571 0.4212 0.6796 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 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 1 0.05 0.01 0.30 -0.04 -0.01 -0.24 -0.05 -0.02 -0.33 4 1 -0.10 0.30 -0.16 0.10 -0.30 0.15 0.11 -0.30 0.16 5 1 -0.01 0.00 -0.02 -0.14 0.00 -0.35 0.00 0.00 0.01 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.06 0.01 -0.34 -0.04 0.01 -0.22 0.06 -0.02 0.33 8 1 0.12 0.35 0.18 0.10 0.29 0.15 -0.11 -0.31 -0.16 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 11 1 -0.06 -0.01 -0.33 0.04 0.01 0.23 -0.06 -0.02 -0.34 12 1 0.12 -0.34 0.18 -0.10 0.29 -0.15 0.11 -0.32 0.17 13 1 -0.01 0.00 -0.02 0.14 0.00 0.36 0.00 0.00 -0.01 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.30 0.04 -0.01 0.24 0.06 -0.02 0.33 16 1 -0.10 -0.30 -0.16 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8723 3319.4378 3372.3877 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0509 7.0353 7.4688 IR Inten -- 26.5466 0.0009 6.2573 Raman Activ -- 0.0052 319.5585 0.0302 Depolar (P) -- 0.1248 0.1420 0.5655 Depolar (U) -- 0.2219 0.2487 0.7225 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 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.37 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.30 0.14 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.35 12 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.28 0.14 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.36 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.0228 3378.3854 3382.9085 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4933 7.4885 7.4991 IR Inten -- 0.0027 0.0133 43.2979 Raman Activ -- 124.4643 93.5817 0.0310 Depolar (P) -- 0.6439 0.7484 0.7219 Depolar (U) -- 0.7834 0.8561 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.05 0.02 0.30 -0.06 -0.03 -0.41 -0.05 -0.03 -0.36 4 1 0.08 -0.25 0.12 -0.10 0.31 -0.15 -0.09 0.26 -0.13 5 1 0.06 0.00 0.16 -0.01 0.00 -0.02 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.05 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.06 -0.03 0.39 0.05 -0.02 0.33 -0.06 0.03 -0.36 8 1 0.11 0.32 0.15 0.08 0.24 0.11 -0.09 -0.27 -0.13 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.05 -0.02 -0.31 0.06 0.03 0.41 -0.06 -0.03 -0.37 12 1 -0.08 0.25 -0.12 0.10 -0.30 0.15 -0.09 0.28 -0.13 13 1 -0.06 0.00 -0.16 0.01 0.00 0.01 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.06 0.03 -0.38 -0.05 0.02 -0.34 -0.06 0.03 -0.36 16 1 -0.10 -0.31 -0.15 -0.09 -0.25 -0.12 -0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12259 447.42056 730.19209 X 0.99990 0.00002 0.01383 Y -0.00002 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59078 4.03366 2.47160 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.5 (Joules/Mol) 95.77210 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.45 569.77 603.18 607.18 715.14 (Kelvin) 759.81 826.98 1260.70 1261.31 1302.61 1308.84 1466.36 1564.25 1578.55 1593.44 1633.53 1636.42 1676.16 1758.15 1794.78 1823.25 1968.07 2002.13 2031.41 2035.04 2266.43 2310.65 2413.87 2416.37 2418.17 2491.96 4746.69 4747.37 4753.62 4756.53 4772.23 4775.92 4852.11 4860.22 4860.74 4867.24 Zero-point correction= 0.152623 (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= -231.460396 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 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813657D-57 -57.089559 -131.453567 Total V=0 0.129359D+14 13.111797 30.191029 Vib (Bot) 0.216999D-69 -69.663543 -160.406235 Vib (Bot) 1 0.948151D+00 -0.023122 -0.053241 Vib (Bot) 2 0.451392D+00 -0.345447 -0.795420 Vib (Bot) 3 0.419083D+00 -0.377700 -0.869686 Vib (Bot) 4 0.415434D+00 -0.381498 -0.878432 Vib (Bot) 5 0.331525D+00 -0.479484 -1.104053 Vib (Bot) 6 0.303376D+00 -0.518019 -1.192783 Vib (Bot) 7 0.266500D+00 -0.574303 -1.322382 Vib (V=0) 0.344995D+01 0.537813 1.238361 Vib (V=0) 1 0.157191D+01 0.196428 0.452291 Vib (V=0) 2 0.117361D+01 0.069525 0.160087 Vib (V=0) 3 0.115240D+01 0.061605 0.141850 Vib (V=0) 4 0.115007D+01 0.060723 0.139819 Vib (V=0) 5 0.109992D+01 0.041363 0.095241 Vib (V=0) 6 0.108484D+01 0.035365 0.081432 Vib (V=0) 7 0.106659D+01 0.027997 0.064465 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128288D+06 5.108187 11.762035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032716 -0.000049929 -0.000004093 2 6 -0.000025995 -0.000001535 -0.000020308 3 1 -0.000002014 0.000009533 -0.000008376 4 1 -0.000001203 -0.000005883 0.000008198 5 1 -0.000002208 0.000000397 -0.000017052 6 6 -0.000021370 0.000034486 0.000032499 7 1 0.000010454 -0.000000027 -0.000021937 8 1 0.000008926 -0.000002070 0.000015966 9 6 0.000003953 -0.000045047 -0.000037369 10 6 -0.000020304 -0.000006629 0.000020104 11 1 -0.000003631 0.000011921 0.000014215 12 1 0.000000276 0.000008968 -0.000005660 13 1 -0.000003212 0.000001726 0.000011952 14 6 0.000023522 0.000058514 0.000018240 15 1 -0.000005973 -0.000018614 -0.000002695 16 1 0.000006063 0.000004189 -0.000003684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058514 RMS 0.000019664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037500 RMS 0.000012590 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04951 0.00938 0.01087 0.01392 0.01406 Eigenvalues --- 0.01689 0.02153 0.02461 0.02622 0.03311 Eigenvalues --- 0.03450 0.03573 0.04146 0.04975 0.05022 Eigenvalues --- 0.07493 0.08609 0.11870 0.12430 0.12530 Eigenvalues --- 0.12632 0.13239 0.13447 0.15174 0.16432 Eigenvalues --- 0.18226 0.19951 0.24126 0.33224 0.35799 Eigenvalues --- 0.35962 0.36356 0.37351 0.37532 0.38677 Eigenvalues --- 0.39104 0.39302 0.39835 0.41078 0.49100 Eigenvalues --- 0.50368 0.512961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R18 R7 R23 R15 1 0.38822 -0.38815 0.20773 -0.20759 0.20462 R20 D4 D12 D8 D16 1 -0.20458 -0.17598 -0.17596 -0.17282 -0.17277 Angle between quadratic step and forces= 70.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035545 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62539 0.00004 0.00000 -0.00006 -0.00006 2.62534 R2 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R3 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R4 5.05852 -0.00001 0.00000 -0.00018 -0.00018 5.05834 R5 3.81762 -0.00002 0.00000 0.00044 0.00044 3.81806 R6 4.52014 0.00003 0.00000 0.00056 0.00056 4.52070 R7 4.64309 -0.00002 0.00000 0.00022 0.00022 4.64331 R8 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R9 2.62527 -0.00001 0.00000 0.00007 0.00007 2.62534 R10 5.05839 0.00000 0.00000 -0.00005 -0.00005 5.05834 R11 5.24742 0.00001 0.00000 0.00011 0.00011 5.24753 R12 5.24814 -0.00001 0.00000 -0.00061 -0.00061 5.24753 R13 5.24839 -0.00001 0.00000 -0.00086 -0.00086 5.24753 R14 4.52041 0.00001 0.00000 0.00029 0.00029 4.52070 R15 4.64294 -0.00001 0.00000 0.00037 0.00037 4.64331 R16 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R17 2.03336 -0.00002 0.00000 -0.00003 -0.00003 2.03333 R18 3.81827 0.00001 0.00000 -0.00021 -0.00021 3.81806 R19 4.52098 -0.00001 0.00000 -0.00028 -0.00028 4.52070 R20 4.64334 0.00001 0.00000 -0.00003 -0.00003 4.64331 R21 4.52111 -0.00001 0.00000 -0.00041 -0.00041 4.52070 R22 5.24765 0.00000 0.00000 -0.00012 -0.00012 5.24753 R23 4.64307 0.00002 0.00000 0.00024 0.00024 4.64331 R24 2.62526 0.00000 0.00000 0.00007 0.00007 2.62534 R25 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R26 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R27 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R28 2.62539 0.00004 0.00000 -0.00006 -0.00006 2.62534 R29 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R30 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 A1 2.07471 0.00000 0.00000 0.00004 0.00004 2.07474 A2 2.07696 0.00000 0.00000 0.00011 0.00011 2.07708 A3 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A4 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A5 2.10314 0.00002 0.00000 0.00001 0.00001 2.10314 A6 2.06285 -0.00001 0.00000 -0.00002 -0.00002 2.06283 A7 2.07486 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A8 2.07709 0.00000 0.00000 -0.00002 -0.00002 2.07707 A9 1.98648 0.00001 0.00000 0.00003 0.00003 1.98651 A10 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A11 2.07702 0.00001 0.00000 0.00006 0.00006 2.07707 A12 1.98658 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A13 2.06283 0.00000 0.00000 -0.00001 -0.00001 2.06283 A14 2.10318 0.00000 0.00000 -0.00004 -0.00004 2.10314 A15 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A16 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A17 2.07695 0.00000 0.00000 0.00012 0.00012 2.07708 A18 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 D1 2.87040 0.00001 0.00000 0.00064 0.00064 2.87104 D2 -0.62564 0.00001 0.00000 0.00061 0.00061 -0.62503 D3 0.31531 0.00001 0.00000 0.00025 0.00025 0.31556 D4 3.10246 0.00002 0.00000 0.00022 0.00022 3.10268 D5 0.62526 -0.00001 0.00000 -0.00022 -0.00022 0.62503 D6 -3.10228 -0.00001 0.00000 -0.00041 -0.00041 -3.10268 D7 -2.87079 -0.00001 0.00000 -0.00025 -0.00025 -2.87103 D8 -0.31513 0.00000 0.00000 -0.00043 -0.00043 -0.31556 D9 -2.87085 -0.00001 0.00000 -0.00018 -0.00018 -2.87103 D10 0.62519 -0.00002 0.00000 -0.00016 -0.00016 0.62503 D11 -0.31528 0.00000 0.00000 -0.00029 -0.00029 -0.31556 D12 -3.10242 0.00000 0.00000 -0.00026 -0.00026 -3.10268 D13 -0.62550 0.00000 0.00000 0.00047 0.00047 -0.62503 D14 3.10251 0.00002 0.00000 0.00017 0.00017 3.10268 D15 2.87053 0.00000 0.00000 0.00050 0.00050 2.87103 D16 0.31536 0.00001 0.00000 0.00021 0.00021 0.31556 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-3.491592D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6769 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0202 -DE/DX = 0.0 ! ! R6 R(1,15) 2.392 -DE/DX = 0.0 ! ! R7 R(1,16) 2.457 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0758 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3892 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,11) 2.7768 -DE/DX = 0.0 ! ! R12 R(2,15) 2.7772 -DE/DX = 0.0 ! ! R13 R(3,10) 2.7773 -DE/DX = 0.0 ! ! R14 R(3,14) 2.3921 -DE/DX = 0.0 ! ! R15 R(4,14) 2.4569 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R17 R(6,8) 1.076 -DE/DX = 0.0 ! ! R18 R(6,9) 2.0205 -DE/DX = 0.0 ! ! R19 R(6,11) 2.3924 -DE/DX = 0.0 ! ! R20 R(6,12) 2.4572 -DE/DX = 0.0 ! ! R21 R(7,9) 2.3925 -DE/DX = 0.0 ! ! R22 R(7,10) 2.7769 -DE/DX = 0.0 ! ! R23 R(8,9) 2.457 -DE/DX = 0.0 ! ! R24 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R25 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R26 R(9,12) 1.076 -DE/DX = 0.0 ! ! R27 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R28 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R30 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8719 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0013 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.8158 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.191 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.5008 -DE/DX = 0.0 ! ! A6 A(5,2,6) 118.1926 -DE/DX = 0.0 ! ! A7 A(2,6,7) 118.8809 -DE/DX = 0.0 ! ! A8 A(2,6,8) 119.0086 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.817 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.8763 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0043 -DE/DX = 0.0 ! ! A12 A(11,9,12) 113.8224 -DE/DX = 0.0 ! ! A13 A(9,10,13) 118.1917 -DE/DX = 0.0 ! ! A14 A(9,10,14) 120.5036 -DE/DX = 0.0 ! ! A15 A(13,10,14) 118.1891 -DE/DX = 0.0 ! ! A16 A(10,14,15) 118.8747 -DE/DX = 0.0 ! ! A17 A(10,14,16) 119.0005 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8165 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 164.4616 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -35.8465 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 18.0661 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 177.7579 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 35.8245 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -177.7473 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -164.4839 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -18.0558 -DE/DX = 0.0 ! ! D9 D(11,9,10,13) -164.4876 -DE/DX = 0.0 ! ! D10 D(11,9,10,14) 35.8209 -DE/DX = 0.0 ! ! D11 D(12,9,10,13) -18.0642 -DE/DX = 0.0 ! ! D12 D(12,9,10,14) -177.7557 -DE/DX = 0.0 ! ! D13 D(9,10,14,15) -35.8384 -DE/DX = 0.0 ! ! D14 D(9,10,14,16) 177.7607 -DE/DX = 0.0 ! ! D15 D(13,10,14,15) 164.4695 -DE/DX = 0.0 ! ! D16 D(13,10,14,16) 18.0686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-29|Freq|RHF|3-21G|C6H10|JW1707|11-Feb-2010|0||#N Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||chair_ts_1| |0,1|C,4.8535487451,-0.6151108132,0.0156789158|C,3.6707980625,0.110376 4352,0.0858304978|H,4.8683199898,-1.620836731,0.3929559274|H,5.7904842 488,-0.0970154426,0.1229478547|H,3.7195246689,1.1763448414,-0.05121810 61|C,2.4456546756,-0.5192344362,-0.0946734244|H,2.3167238933,-1.519361 1393,0.275641739|H,1.5468288133,0.0718441758,-0.0717318011|C,2.5160281 946,-1.0099611205,-2.053453592|C,3.6985031946,-1.7357880869,-2.1233626 719|H,2.5016974163,-0.0040980229,-2.4302805003|H,1.578923572,-1.527706 715,-2.160913613|H,3.6494187414,-2.8017513338,-1.9863645846|C,4.923897 6536,-1.1066068722,-1.9425560322|H,5.053243896,-0.1065772476,-2.313045 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 16:27:02 2010.