Entering Link 1 = C:\G09W\l1.exe PID= 2728. 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 16-Feb-2010 ****************************************** %chk=C:\Documents and Settings\lw507\My Documents\physical comp\Chair_ts_opt+fre q.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.75175 -2.0837 2.88098 C 2.58007 -1.64613 2.27786 C 1.30736 -1.87077 2.78563 H 3.72931 -2.63638 3.80157 H 4.71189 -1.88391 2.44753 H 2.66383 -1.09703 1.35672 H 0.43256 -1.51113 2.2806 H 1.16281 -2.41281 3.70145 C 3.84449 -0.1129 3.96438 C 2.51513 -0.25743 4.33851 C 1.43713 0.18593 3.58391 H 4.11239 0.36556 3.04095 H 4.64189 -0.47339 4.58396 H 2.3067 -0.74491 5.27442 H 0.42738 0.04977 3.91788 H 1.58476 0.67933 2.64147 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(1,4) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2509 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6436 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.4808 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.5071 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6065 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.4858 calculate D2E/DX2 analytically ! ! R12 R(2,11) 2.5236 calculate D2E/DX2 analytically ! ! R13 R(2,12) 2.6414 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.5555 calculate D2E/DX2 analytically ! ! R15 R(3,7) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(3,8) 1.074 calculate D2E/DX2 analytically ! ! R17 R(3,10) 2.5442 calculate D2E/DX2 analytically ! ! R18 R(3,11) 2.21 calculate D2E/DX2 analytically ! ! R19 R(3,15) 2.3968 calculate D2E/DX2 analytically ! ! R20 R(3,16) 2.5692 calculate D2E/DX2 analytically ! ! R21 R(4,9) 2.5313 calculate D2E/DX2 analytically ! ! R22 R(4,10) 2.7243 calculate D2E/DX2 analytically ! ! R23 R(5,9) 2.4879 calculate D2E/DX2 analytically ! ! R24 R(6,11) 2.848 calculate D2E/DX2 analytically ! ! R25 R(7,11) 2.3639 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.623 calculate D2E/DX2 analytically ! ! R27 R(8,11) 2.6158 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.074 calculate D2E/DX2 analytically ! ! R30 R(9,13) 1.0722 calculate D2E/DX2 analytically ! ! R31 R(10,11) 1.3885 calculate D2E/DX2 analytically ! ! R32 R(10,14) 1.0756 calculate D2E/DX2 analytically ! ! R33 R(11,15) 1.0722 calculate D2E/DX2 analytically ! ! R34 R(11,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4197 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.4591 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.3054 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 121.4197 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.1212 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(12,9,13) 117.4591 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 124.3054 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 121.4197 calculate D2E/DX2 analytically ! ! A17 A(10,11,16) 121.1212 calculate D2E/DX2 analytically ! ! A18 A(15,11,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(12,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D10 D(12,9,10,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,10,11,15) 180.0 calculate D2E/DX2 analytically ! ! D14 D(9,10,11,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(14,10,11,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(14,10,11,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. 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 3.751751 -2.083702 2.880977 2 6 0 2.580067 -1.646130 2.277858 3 6 0 1.307363 -1.870770 2.785627 4 1 0 3.729311 -2.636375 3.801568 5 1 0 4.711892 -1.883905 2.447527 6 1 0 2.663830 -1.097032 1.356725 7 1 0 0.432562 -1.511130 2.280600 8 1 0 1.162808 -2.412805 3.701455 9 6 0 3.844492 -0.112903 3.964385 10 6 0 2.515127 -0.257434 4.338506 11 6 0 1.437127 0.185932 3.583913 12 1 0 4.112392 0.365562 3.040945 13 1 0 4.641890 -0.473394 4.583958 14 1 0 2.306698 -0.744911 5.274419 15 1 0 0.427376 0.049769 3.917875 16 1 0 1.584762 0.679326 2.641466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 C 2.455497 1.388549 0.000000 4 H 1.073983 2.150126 2.735712 0.000000 5 H 1.072226 2.151745 3.421302 1.834422 0.000000 6 H 2.116704 1.075644 2.116704 3.079300 2.450220 7 H 3.421302 2.151745 1.072226 3.801062 4.298778 8 H 2.735712 2.150126 1.073983 2.578166 3.801062 9 C 2.250871 2.606517 3.304027 2.531341 2.487909 10 C 2.643650 2.485752 2.544205 2.724317 3.323701 11 C 3.317053 2.523597 2.210005 3.642375 4.037287 12 H 2.480836 2.641444 3.596464 3.120405 2.402426 13 H 2.507106 3.308251 4.038035 2.474554 2.561011 14 H 3.099856 3.141068 2.908662 2.787607 3.882472 15 H 4.083910 3.193713 2.396837 4.258129 4.925251 16 H 3.519592 2.555501 2.569187 4.115677 4.048050 6 7 8 9 10 6 H 0.000000 7 H 2.450220 0.000000 8 H 3.079300 1.834422 0.000000 9 C 3.026940 4.053571 3.542614 0.000000 10 C 3.101299 3.184934 2.623018 1.388549 0.000000 11 C 2.848011 2.363852 2.615818 2.455497 1.388549 12 H 2.659720 4.200148 4.105563 1.073983 2.150126 13 H 3.836233 4.909256 4.079723 1.072226 2.151745 14 H 3.949666 3.614198 2.562142 2.116704 1.075644 15 H 3.588366 2.262101 2.579141 3.421302 2.151745 16 H 2.443440 2.501177 3.295891 2.735712 2.150126 11 12 13 14 15 11 C 0.000000 12 H 2.735712 0.000000 13 H 3.421302 1.834422 0.000000 14 H 2.116704 3.079300 2.450220 0.000000 15 H 1.072226 3.801062 4.298778 2.450220 0.000000 16 H 1.073983 2.578166 3.801062 3.079300 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 1.314392 -1.031708 0.167072 2 6 0 0.056334 -1.162653 -0.405826 3 6 0 -1.134393 -1.145652 0.308280 4 1 0 1.431211 -0.906577 1.227325 5 1 0 2.205072 -1.051433 -0.429559 6 1 0 0.000504 -1.285327 -1.472993 7 1 0 -2.081954 -1.250912 -0.182348 8 1 0 -1.139907 -1.026213 1.375587 9 6 0 1.155258 1.188685 -0.166021 10 6 0 -0.111480 1.181948 0.402660 11 6 0 -1.286589 0.971648 -0.306536 12 1 0 1.291987 1.025851 -1.218747 13 1 0 2.033071 1.356132 0.426493 14 1 0 -0.187456 1.350739 1.462257 15 1 0 -2.241810 0.976170 0.180497 16 1 0 -1.271847 0.797971 -1.366281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3651412 4.1784099 2.5286914 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 231.8992148253 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) = -231.559508850 A.U. after 13 cycles Convg = 0.4668D-08 -V/T = 2.0016 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= 8.40D-02 1.59D-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= 5.49D-03 2.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.58D-05 2.12D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.01D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.64D-09 7.67D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.65D-11 6.30D-07. Inverted reduced A of dimension 229 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 -- -11.17693 -11.17551 -11.16561 -11.16471 -11.15498 Alpha occ. eigenvalues -- -11.15316 -1.10136 -1.02524 -0.95126 -0.87250 Alpha occ. eigenvalues -- -0.75999 -0.75964 -0.65206 -0.63745 -0.61328 Alpha occ. eigenvalues -- -0.58337 -0.54457 -0.51621 -0.50417 -0.49635 Alpha occ. eigenvalues -- -0.49165 -0.28165 -0.27740 Alpha virt. eigenvalues -- 0.12897 0.19980 0.26565 0.26960 0.27640 Alpha virt. eigenvalues -- 0.29823 0.32594 0.33687 0.36864 0.37393 Alpha virt. eigenvalues -- 0.38367 0.38913 0.43230 0.52674 0.55403 Alpha virt. eigenvalues -- 0.57542 0.61486 0.88282 0.89270 0.90740 Alpha virt. eigenvalues -- 0.95573 0.95687 1.01072 1.04523 1.05689 Alpha virt. eigenvalues -- 1.06412 1.09047 1.11980 1.13477 1.17742 Alpha virt. eigenvalues -- 1.22348 1.29596 1.30098 1.32802 1.35114 Alpha virt. eigenvalues -- 1.35534 1.37855 1.41373 1.41846 1.43064 Alpha virt. eigenvalues -- 1.48291 1.55246 1.59278 1.64538 1.73402 Alpha virt. eigenvalues -- 1.82190 1.82461 2.11825 2.22480 2.25158 Alpha virt. eigenvalues -- 2.69336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.332401 0.475170 -0.093609 0.399202 0.393771 -0.037461 2 C 0.475170 5.380144 0.458673 -0.052117 -0.047005 0.405005 3 C -0.093609 0.458673 5.362973 0.001671 0.002415 -0.039809 4 H 0.399202 -0.052117 0.001671 0.463173 -0.020905 0.001864 5 H 0.393771 -0.047005 0.002415 -0.020905 0.456635 -0.001384 6 H -0.037461 0.405005 -0.039809 0.001864 -0.001384 0.452885 7 H 0.002371 -0.046115 0.392108 0.000008 -0.000045 -0.001240 8 H 0.001639 -0.049991 0.396326 0.001441 0.000011 0.001849 9 C 0.037548 -0.058624 -0.016617 -0.008881 -0.005353 0.000707 10 C -0.054491 -0.135381 -0.072322 -0.001659 0.000646 0.000998 11 C -0.015735 -0.073781 0.050644 0.000358 0.000064 -0.000200 12 H -0.011192 -0.002954 0.000415 0.000615 -0.000513 0.000489 13 H -0.004401 0.000649 0.000058 -0.000428 -0.000642 0.000004 14 H 0.000767 0.000935 0.000188 0.000374 0.000001 0.000010 15 H 0.000065 0.000611 -0.007866 -0.000001 0.000000 0.000030 16 H 0.000451 -0.002752 -0.010242 0.000006 -0.000004 0.000858 7 8 9 10 11 12 1 C 0.002371 0.001639 0.037548 -0.054491 -0.015735 -0.011192 2 C -0.046115 -0.049991 -0.058624 -0.135381 -0.073781 -0.002954 3 C 0.392108 0.396326 -0.016617 -0.072322 0.050644 0.000415 4 H 0.000008 0.001441 -0.008881 -0.001659 0.000358 0.000615 5 H -0.000045 0.000011 -0.005353 0.000646 0.000064 -0.000513 6 H -0.001240 0.001849 0.000707 0.000998 -0.000200 0.000489 7 H 0.452018 -0.020079 0.000089 0.000483 -0.009205 -0.000003 8 H -0.020079 0.456324 0.000425 -0.001615 -0.008231 0.000006 9 C 0.000089 0.000425 5.338268 0.475405 -0.094538 0.400249 10 C 0.000483 -0.001615 0.475405 5.368818 0.457769 -0.052388 11 C -0.009205 -0.008231 -0.094538 0.457769 5.368795 0.001810 12 H -0.000003 0.000006 0.400249 -0.052388 0.001810 0.466111 13 H 0.000000 -0.000001 0.393480 -0.046319 0.002412 -0.021007 14 H 0.000018 0.000671 -0.037156 0.405387 -0.039589 0.001859 15 H -0.001593 -0.000086 0.002369 -0.045451 0.391470 0.000010 16 H -0.000173 0.000484 0.001777 -0.050048 0.396545 0.001408 13 14 15 16 1 C -0.004401 0.000767 0.000065 0.000451 2 C 0.000649 0.000935 0.000611 -0.002752 3 C 0.000058 0.000188 -0.007866 -0.010242 4 H -0.000428 0.000374 -0.000001 0.000006 5 H -0.000642 0.000001 0.000000 -0.000004 6 H 0.000004 0.000010 0.000030 0.000858 7 H 0.000000 0.000018 -0.001593 -0.000173 8 H -0.000001 0.000671 -0.000086 0.000484 9 C 0.393480 -0.037156 0.002369 0.001777 10 C -0.046319 0.405387 -0.045451 -0.050048 11 C 0.002412 -0.039589 0.391470 0.396545 12 H -0.021007 0.001859 0.000010 0.001408 13 H 0.455162 -0.001422 -0.000044 0.000012 14 H -0.001422 0.452349 -0.001281 0.001842 15 H -0.000044 -0.001281 0.450087 -0.020200 16 H 0.000012 0.001842 -0.020200 0.458161 Mulliken atomic charges: 1 1 C -0.426497 2 C -0.252467 3 C -0.425006 4 H 0.215277 5 H 0.222306 6 H 0.215396 7 H 0.231356 8 H 0.220827 9 C -0.429148 10 C -0.249832 11 C -0.428588 12 H 0.215084 13 H 0.222489 14 H 0.215047 15 H 0.231880 16 H 0.221875 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011087 2 C -0.037071 3 C 0.027177 9 C 0.008425 10 C -0.034785 11 C 0.025167 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.862970 2 C -0.478253 3 C -0.835129 4 H 0.370059 5 H 0.502045 6 H 0.438936 7 H 0.493318 8 H 0.377250 9 C -0.860978 10 C -0.494565 11 C -0.832187 12 H 0.357976 13 H 0.507716 14 H 0.448136 15 H 0.502517 16 H 0.366128 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009134 2 C -0.039317 3 C 0.035439 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.004714 10 C -0.046429 11 C 0.036458 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 564.6943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3330 Y= -0.0334 Z= 0.0124 Tot= 0.3349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0762 YY= -47.6158 ZZ= -35.7864 XY= 0.7972 XZ= -0.0430 YZ= 0.7940 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4166 YY= -8.1230 ZZ= 3.7064 XY= 0.7972 XZ= -0.0430 YZ= 0.7940 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2528 YYY= 0.1186 ZZZ= 0.0881 XYY= -0.2067 XXY= 0.0387 XXZ= 0.0054 XZZ= 0.0615 YZZ= -0.1550 YYZ= 0.6127 XYZ= 0.2460 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.5669 YYYY= -395.6331 ZZZZ= -92.3745 XXXY= 3.1937 XXXZ= -0.7867 YYYX= 3.5673 YYYZ= 4.1322 ZZZX= -0.0789 ZZZY= 1.4265 XXYY= -117.0603 XXZZ= -69.6467 YYZZ= -72.8110 XXYZ= 3.8168 YYXZ= 0.2938 ZZXY= 0.3977 N-N= 2.318992148253D+02 E-N=-1.001994816694D+03 KE= 2.311954386466D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.311 0.975 64.354 0.374 -5.055 50.776 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 -0.021777242 0.036265341 0.000908005 2 6 0.004257808 -0.081312017 -0.040226979 3 6 0.021481159 0.037807347 -0.004814562 4 1 -0.000036827 -0.007627960 -0.006848318 5 1 -0.001197929 -0.007750257 -0.004435525 6 1 -0.000117395 0.000154640 0.000611496 7 1 -0.000063885 -0.012834449 -0.007506654 8 1 -0.000885056 -0.004176409 -0.004686263 9 6 -0.027427710 -0.030789588 -0.004231447 10 6 0.013577267 0.076385059 0.038943424 11 6 0.011975341 -0.041474561 0.009170757 12 1 0.000658469 0.009660776 0.007879886 13 1 -0.000295730 0.007612103 0.003742004 14 1 -0.000188996 -0.000243859 -0.000624013 15 1 0.001223868 0.012022353 0.006621096 16 1 -0.001183142 0.006301481 0.005497093 ------------------------------------------------------------------- Cartesian Forces: Max 0.081312017 RMS 0.022403126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031327025 RMS 0.009919238 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04428 0.00409 0.00871 0.01322 0.01338 Eigenvalues --- 0.01627 0.01787 0.01948 0.02107 0.02217 Eigenvalues --- 0.02247 0.02398 0.02649 0.03230 0.03723 Eigenvalues --- 0.04335 0.07207 0.10000 0.10620 0.10983 Eigenvalues --- 0.12181 0.12222 0.12298 0.12351 0.14026 Eigenvalues --- 0.15192 0.17568 0.17698 0.27140 0.35309 Eigenvalues --- 0.36094 0.37008 0.37892 0.38418 0.38570 Eigenvalues --- 0.39266 0.39429 0.39733 0.39802 0.44577 Eigenvalues --- 0.45691 0.506211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D5 D4 D13 1 0.37549 -0.35301 -0.22316 -0.21761 -0.21385 D15 D7 D12 D3 D11 1 -0.20811 -0.20444 -0.20396 -0.19889 -0.19821 RFO step: Lambda0=7.002291132D-04 Lambda=-4.78859304D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.02766811 RMS(Int)= 0.00085941 Iteration 2 RMS(Cart)= 0.00077221 RMS(Int)= 0.00058176 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00058176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.02865 0.00000 -0.00975 -0.01004 2.61393 R2 2.02953 -0.00050 0.00000 -0.00026 -0.00026 2.02928 R3 2.02621 -0.00377 0.00000 -0.00137 -0.00122 2.02499 R4 4.25353 0.00010 0.00000 -0.06730 -0.06696 4.18657 R5 4.99577 0.00226 0.00000 0.01493 0.01503 5.01080 R6 4.68810 -0.00325 0.00000 -0.03216 -0.03253 4.65557 R7 4.73774 0.00815 0.00000 0.01109 0.01070 4.74845 R8 2.62398 -0.02727 0.00000 -0.01991 -0.02017 2.60381 R9 2.03267 -0.00425 0.00000 -0.00354 -0.00360 2.02907 R10 4.92560 0.00366 0.00000 0.02051 0.02055 4.94615 R11 4.69739 0.03133 0.00000 0.12532 0.12512 4.82251 R12 4.76891 0.00547 0.00000 0.03503 0.03524 4.80414 R13 4.99161 0.00047 0.00000 0.01837 0.01887 5.01048 R14 4.82920 0.00281 0.00000 0.01418 0.01446 4.84366 R15 2.02621 -0.00481 0.00000 -0.00237 -0.00224 2.02397 R16 2.02953 0.00290 0.00000 0.00091 0.00095 2.03049 R17 4.80785 0.00945 0.00000 0.05177 0.05203 4.85988 R18 4.17630 -0.00220 0.00000 -0.02328 -0.02309 4.15321 R19 4.52937 0.01051 0.00000 0.04492 0.04441 4.57377 R20 4.85506 -0.00987 0.00000 -0.03799 -0.03816 4.81690 R21 4.78354 -0.00311 0.00000 -0.03386 -0.03421 4.74934 R22 5.14821 -0.00005 0.00000 0.01557 0.01615 5.16437 R23 4.70147 0.00716 0.00000 0.00546 0.00512 4.70659 R24 5.38196 0.00803 0.00000 0.06561 0.06572 5.44768 R25 4.46703 0.01121 0.00000 0.04879 0.04847 4.51551 R26 4.95679 0.00448 0.00000 0.02680 0.02714 4.98392 R27 4.94318 -0.01068 0.00000 -0.04258 -0.04282 4.90036 R28 2.62398 -0.02851 0.00000 -0.00899 -0.00921 2.61476 R29 2.02953 -0.00105 0.00000 -0.00064 -0.00060 2.02894 R30 2.02621 -0.00421 0.00000 -0.00169 -0.00151 2.02470 R31 2.62398 -0.02482 0.00000 -0.01826 -0.01837 2.60561 R32 2.03267 -0.00040 0.00000 -0.00035 -0.00035 2.03232 R33 2.02621 -0.00473 0.00000 -0.00206 -0.00185 2.02436 R34 2.02953 0.00237 0.00000 0.00037 0.00040 2.02993 A1 2.11396 0.00100 0.00000 -0.00605 -0.00791 2.10605 A2 2.11917 -0.00091 0.00000 0.00422 0.00290 2.12207 A3 2.05005 -0.00009 0.00000 0.00183 0.00051 2.05056 A4 2.16954 -0.00040 0.00000 -0.00897 -0.01010 2.15943 A5 2.05682 0.00388 0.00000 0.01017 0.01010 2.06692 A6 2.05682 -0.00348 0.00000 -0.00120 -0.00136 2.05546 A7 2.11917 -0.00150 0.00000 0.00308 0.00266 2.12184 A8 2.11396 -0.00058 0.00000 -0.00260 -0.00336 2.11060 A9 2.05005 0.00208 0.00000 -0.00048 -0.00094 2.04910 A10 2.11396 0.00093 0.00000 -0.00685 -0.00873 2.10523 A11 2.11917 -0.00062 0.00000 0.00543 0.00398 2.12316 A12 2.05005 -0.00031 0.00000 0.00142 0.00001 2.05006 A13 2.16954 -0.00403 0.00000 -0.01510 -0.01591 2.15363 A14 2.05682 0.00227 0.00000 0.00736 0.00734 2.06416 A15 2.05682 0.00176 0.00000 0.00773 0.00771 2.06453 A16 2.11917 -0.00185 0.00000 0.00336 0.00272 2.12190 A17 2.11396 0.00077 0.00000 -0.00196 -0.00288 2.11109 A18 2.05005 0.00108 0.00000 -0.00140 -0.00207 2.04798 D1 0.00000 0.01781 0.00000 0.09311 0.09282 0.09282 D2 -3.14159 0.00454 0.00000 0.03536 0.03520 -3.10639 D3 3.14159 0.00447 0.00000 -0.01134 -0.01160 3.12999 D4 0.00000 -0.00880 0.00000 -0.06909 -0.06923 -0.06923 D5 3.14159 -0.00272 0.00000 -0.01038 -0.00990 3.13169 D6 0.00000 -0.01627 0.00000 -0.07338 -0.07305 -0.07305 D7 0.00000 0.01055 0.00000 0.04737 0.04737 0.04737 D8 3.14159 -0.00300 0.00000 -0.01563 -0.01578 3.12582 D9 0.00000 0.01823 0.00000 0.09674 0.09639 0.09639 D10 3.14159 0.00749 0.00000 0.05086 0.05093 -3.09066 D11 3.14159 0.00438 0.00000 -0.01027 -0.01071 3.13088 D12 0.00000 -0.00636 0.00000 -0.05616 -0.05617 -0.05617 D13 3.14159 -0.00179 0.00000 -0.00731 -0.00672 3.13487 D14 0.00000 -0.01763 0.00000 -0.08061 -0.08029 -0.08029 D15 0.00000 0.00895 0.00000 0.03858 0.03874 0.03874 D16 -3.14159 -0.00689 0.00000 -0.03472 -0.03483 3.10676 Item Value Threshold Converged? Maximum Force 0.031327 0.000450 NO RMS Force 0.009919 0.000300 NO Maximum Displacement 0.076757 0.001800 NO RMS Displacement 0.027848 0.001200 NO Predicted change in Energy=-1.663086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.743019 -2.064313 2.883655 2 6 0 2.580406 -1.663968 2.250100 3 6 0 1.319346 -1.861947 2.768825 4 1 0 3.702944 -2.635143 3.792334 5 1 0 4.706486 -1.902073 2.443552 6 1 0 2.662050 -1.122926 1.326236 7 1 0 0.441969 -1.529474 2.252301 8 1 0 1.177752 -2.408860 3.682805 9 6 0 3.833798 -0.131038 3.961788 10 6 0 2.515786 -0.241888 4.368126 11 6 0 1.447492 0.168879 3.599240 12 1 0 4.083340 0.370298 3.045735 13 1 0 4.643453 -0.450722 4.586463 14 1 0 2.312333 -0.709406 5.315037 15 1 0 0.437491 0.063613 3.940396 16 1 0 1.601782 0.669065 2.661210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383234 0.000000 3 C 2.434816 1.377876 0.000000 4 H 1.073848 2.140504 2.706833 0.000000 5 H 1.071579 2.148100 3.402959 1.834039 0.000000 6 H 2.116662 1.073740 2.104773 3.074394 2.456661 7 H 3.403174 2.142663 1.071039 3.772024 4.285034 8 H 2.708864 2.138912 1.074487 2.537675 3.774195 9 C 2.215437 2.617392 3.277449 2.513240 2.490621 10 C 2.651601 2.551964 2.571735 2.732864 3.355498 11 C 3.281563 2.542244 2.197786 3.603732 4.030571 12 H 2.463619 2.651431 3.563602 3.120062 2.431997 13 H 2.512770 3.344656 4.042901 2.507367 2.588911 14 H 3.129578 3.221319 2.966070 2.821505 3.924265 15 H 4.070785 3.230128 2.420336 4.238914 4.932422 16 H 3.479329 2.563155 2.548995 4.075796 4.036993 6 7 8 9 10 6 H 0.000000 7 H 2.439598 0.000000 8 H 3.067602 1.833313 0.000000 9 C 3.050077 4.047527 3.510111 0.000000 10 C 3.170287 3.230373 2.637379 1.383673 0.000000 11 C 2.882787 2.389503 2.593161 2.432251 1.378828 12 H 2.684486 4.183092 4.070874 1.073667 2.140260 13 H 3.873873 4.925899 4.081909 1.071427 2.149010 14 H 4.025399 3.681185 2.615263 2.116754 1.075457 15 H 3.631856 2.321123 2.593736 3.401947 2.143734 16 H 2.473370 2.519117 3.270639 2.704360 2.139813 11 12 13 14 15 11 C 0.000000 12 H 2.700857 0.000000 13 H 3.401864 1.833477 0.000000 14 H 2.112651 3.074404 2.455984 0.000000 15 H 1.071247 3.766522 4.286263 2.449945 0.000000 16 H 1.074194 2.528883 3.769917 3.073738 1.832611 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288559 -1.028391 0.181771 2 6 0 0.041839 -1.202352 -0.391609 3 6 0 -1.140875 -1.125586 0.311127 4 1 0 1.390662 -0.904629 1.243566 5 1 0 2.187772 -1.105968 -0.395879 6 1 0 -0.015817 -1.355610 -1.452790 7 1 0 -2.088626 -1.257400 -0.170037 8 1 0 -1.142160 -0.987583 1.376714 9 6 0 1.162458 1.153579 -0.180542 10 6 0 -0.096423 1.223201 0.389478 11 6 0 -1.260173 0.979597 -0.308741 12 1 0 1.276866 0.987041 -1.235027 13 1 0 2.048353 1.358003 0.386342 14 1 0 -0.168349 1.438773 1.440651 15 1 0 -2.219983 1.035851 0.163669 16 1 0 -1.241015 0.791234 -1.366117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4321728 4.1398484 2.5311668 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 232.2590425472 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) = -231.576083528 A.U. after 12 cycles Convg = 0.6506D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013662541 0.032444125 0.004536139 2 6 0.002883809 -0.066538125 -0.035787568 3 6 0.013901435 0.032287491 -0.001400058 4 1 0.000783144 -0.006618860 -0.006089508 5 1 -0.000597517 -0.006666556 -0.003714819 6 1 0.000933685 0.000218068 -0.001098459 7 1 -0.000905882 -0.010781925 -0.006434761 8 1 -0.001308560 -0.003438152 -0.004649527 9 6 -0.018333312 -0.029027054 -0.006422575 10 6 0.010139933 0.062714400 0.034420254 11 6 0.005947887 -0.034435235 0.006190017 12 1 0.001436325 0.008353518 0.007115177 13 1 0.000233428 0.006332126 0.003271354 14 1 -0.000147253 -0.000378837 -0.000515977 15 1 0.000275865 0.010188269 0.005459294 16 1 -0.001580446 0.005346748 0.005121015 ------------------------------------------------------------------- Cartesian Forces: Max 0.066538125 RMS 0.018604784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024677192 RMS 0.007396832 Search for a saddle point. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04432 0.00477 0.00871 0.01322 0.01338 Eigenvalues --- 0.01628 0.01761 0.01959 0.02106 0.02217 Eigenvalues --- 0.02245 0.02417 0.02666 0.03230 0.03714 Eigenvalues --- 0.04308 0.07228 0.09982 0.10597 0.10970 Eigenvalues --- 0.12154 0.12190 0.12270 0.12327 0.14008 Eigenvalues --- 0.15183 0.17551 0.17692 0.27135 0.35301 Eigenvalues --- 0.36089 0.36991 0.37875 0.38407 0.38557 Eigenvalues --- 0.39262 0.39422 0.39725 0.39799 0.44556 Eigenvalues --- 0.45671 0.507531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D5 D4 D13 1 0.37501 -0.35310 -0.22231 -0.21693 -0.21341 D15 D12 D7 D3 D11 1 -0.20704 -0.20343 -0.20298 -0.19903 -0.19826 RFO step: Lambda0=2.654269740D-04 Lambda=-3.84814148D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02632936 RMS(Int)= 0.00082911 Iteration 2 RMS(Cart)= 0.00071327 RMS(Int)= 0.00057254 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00057254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61393 -0.01804 0.00000 -0.00438 -0.00461 2.60932 R2 2.02928 -0.00032 0.00000 -0.00010 -0.00009 2.02919 R3 2.02499 -0.00229 0.00000 -0.00021 -0.00008 2.02491 R4 4.18657 -0.00208 0.00000 -0.06755 -0.06732 4.11925 R5 5.01080 0.00246 0.00000 0.01410 0.01412 5.02492 R6 4.65557 -0.00342 0.00000 -0.03284 -0.03321 4.62235 R7 4.74845 0.00579 0.00000 0.00641 0.00614 4.75458 R8 2.60381 -0.01696 0.00000 -0.01005 -0.01027 2.59354 R9 2.02907 -0.00283 0.00000 -0.00210 -0.00212 2.02695 R10 4.94615 0.00352 0.00000 0.01980 0.01980 4.96595 R11 4.82251 0.02468 0.00000 0.11909 0.11889 4.94140 R12 4.80414 0.00502 0.00000 0.03374 0.03394 4.83808 R13 5.01048 0.00139 0.00000 0.02139 0.02190 5.03238 R14 4.84366 0.00273 0.00000 0.01859 0.01894 4.86260 R15 2.02397 -0.00307 0.00000 -0.00097 -0.00084 2.02313 R16 2.03049 0.00189 0.00000 0.00043 0.00048 2.03096 R17 4.85988 0.00833 0.00000 0.04671 0.04691 4.90678 R18 4.15321 -0.00312 0.00000 -0.03671 -0.03649 4.11672 R19 4.57377 0.00824 0.00000 0.03762 0.03719 4.61096 R20 4.81690 -0.00848 0.00000 -0.04623 -0.04646 4.77044 R21 4.74934 -0.00338 0.00000 -0.03619 -0.03652 4.71281 R22 5.16437 0.00095 0.00000 0.01683 0.01738 5.18174 R23 4.70659 0.00495 0.00000 0.00293 0.00267 4.70926 R24 5.44768 0.00815 0.00000 0.07179 0.07183 5.51951 R25 4.51551 0.00900 0.00000 0.04296 0.04266 4.55817 R26 4.98392 0.00436 0.00000 0.02823 0.02859 5.01252 R27 4.90036 -0.00927 0.00000 -0.05152 -0.05178 4.84858 R28 2.61476 -0.01790 0.00000 -0.00374 -0.00395 2.61081 R29 2.02894 -0.00066 0.00000 -0.00036 -0.00031 2.02863 R30 2.02470 -0.00255 0.00000 -0.00028 -0.00015 2.02456 R31 2.60561 -0.01537 0.00000 -0.00910 -0.00924 2.59637 R32 2.03232 -0.00026 0.00000 -0.00030 -0.00030 2.03201 R33 2.02436 -0.00298 0.00000 -0.00068 -0.00049 2.02387 R34 2.02993 0.00153 0.00000 0.00005 0.00009 2.03002 A1 2.10605 0.00005 0.00000 -0.00738 -0.00912 2.09694 A2 2.12207 -0.00076 0.00000 -0.00012 -0.00139 2.12067 A3 2.05056 -0.00036 0.00000 -0.00125 -0.00251 2.04805 A4 2.15943 -0.00098 0.00000 -0.00946 -0.01051 2.14893 A5 2.06692 0.00288 0.00000 0.00708 0.00698 2.07390 A6 2.05546 -0.00242 0.00000 -0.00028 -0.00041 2.05505 A7 2.12184 -0.00101 0.00000 0.00155 0.00092 2.12275 A8 2.11060 -0.00078 0.00000 -0.00376 -0.00471 2.10589 A9 2.04910 0.00117 0.00000 -0.00159 -0.00224 2.04686 A10 2.10523 -0.00001 0.00000 -0.00835 -0.01013 2.09510 A11 2.12316 -0.00058 0.00000 0.00082 -0.00054 2.12262 A12 2.05006 -0.00055 0.00000 -0.00164 -0.00296 2.04710 A13 2.15363 -0.00340 0.00000 -0.01336 -0.01417 2.13946 A14 2.06416 0.00174 0.00000 0.00595 0.00592 2.07008 A15 2.06453 0.00133 0.00000 0.00568 0.00565 2.07018 A16 2.12190 -0.00130 0.00000 0.00177 0.00094 2.12284 A17 2.11109 0.00005 0.00000 -0.00453 -0.00564 2.10545 A18 2.04798 0.00041 0.00000 -0.00217 -0.00298 2.04499 D1 0.09282 0.01511 0.00000 0.09196 0.09158 0.18440 D2 -3.10639 0.00407 0.00000 0.03627 0.03609 -3.07030 D3 3.12999 0.00273 0.00000 -0.00918 -0.00937 3.12062 D4 -0.06923 -0.00831 0.00000 -0.06487 -0.06485 -0.13408 D5 3.13169 -0.00163 0.00000 -0.00327 -0.00286 3.12883 D6 -0.07305 -0.01361 0.00000 -0.07649 -0.07615 -0.14919 D7 0.04737 0.00918 0.00000 0.05185 0.05183 0.09920 D8 3.12582 -0.00280 0.00000 -0.02137 -0.02146 3.10436 D9 0.09639 0.01546 0.00000 0.09519 0.09478 0.19117 D10 -3.09066 0.00676 0.00000 0.04965 0.04961 -3.04105 D11 3.13088 0.00262 0.00000 -0.00816 -0.00844 3.12244 D12 -0.05617 -0.00608 0.00000 -0.05370 -0.05360 -0.10977 D13 3.13487 -0.00083 0.00000 -0.00107 -0.00060 3.13427 D14 -0.08029 -0.01480 0.00000 -0.08244 -0.08209 -0.16238 D15 0.03874 0.00786 0.00000 0.04447 0.04456 0.08331 D16 3.10676 -0.00610 0.00000 -0.03690 -0.03693 3.06984 Item Value Threshold Converged? Maximum Force 0.024677 0.000450 NO RMS Force 0.007397 0.000300 NO Maximum Displacement 0.072626 0.001800 NO RMS Displacement 0.026477 0.001200 NO Predicted change in Energy=-1.353674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.737067 -2.045049 2.886680 2 6 0 2.582077 -1.680785 2.223429 3 6 0 1.327642 -1.848908 2.754211 4 1 0 3.681337 -2.632981 3.783495 5 1 0 4.702797 -1.919392 2.439733 6 1 0 2.664376 -1.150489 1.294709 7 1 0 0.448349 -1.547092 2.223250 8 1 0 1.187522 -2.402225 3.664853 9 6 0 3.826100 -0.149487 3.959295 10 6 0 2.517587 -0.226821 4.395849 11 6 0 1.452983 0.149236 3.612966 12 1 0 4.059775 0.373993 3.051674 13 1 0 4.645857 -0.430712 4.589138 14 1 0 2.319913 -0.674202 5.353470 15 1 0 0.443953 0.076671 3.964546 16 1 0 1.612113 0.658340 2.680504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380794 0.000000 3 C 2.421023 1.372444 0.000000 4 H 1.073800 2.132805 2.685903 0.000000 5 H 1.071534 2.145035 3.390507 1.832563 0.000000 6 H 2.117847 1.072617 2.098759 3.070187 2.461190 7 H 3.391721 2.137913 1.070593 3.750431 4.276191 8 H 2.689481 2.131423 1.074739 2.507277 3.753826 9 C 2.179812 2.627869 3.253084 2.493913 2.492033 10 C 2.659074 2.614876 2.596558 2.742060 3.386197 11 C 3.249526 2.560204 2.178475 3.568666 4.027033 12 H 2.446043 2.663023 3.534731 3.117799 2.459180 13 H 2.516017 3.379120 4.048307 2.535616 2.615215 14 H 3.157941 3.298347 3.020047 2.855715 3.964655 15 H 4.063015 3.269818 2.440014 4.225594 4.944398 16 H 3.444742 2.573179 2.524410 4.041172 4.031749 6 7 8 9 10 6 H 0.000000 7 H 2.435212 0.000000 8 H 3.060314 1.831898 0.000000 9 C 3.074350 4.046772 3.481899 0.000000 10 C 3.239102 3.277965 2.652510 1.381581 0.000000 11 C 2.920800 2.412081 2.565758 2.416788 1.373939 12 H 2.712584 4.173638 4.041437 1.073504 2.132165 13 H 3.911216 4.945989 4.086716 1.071350 2.146734 14 H 4.101102 3.750062 2.668295 2.118407 1.075296 15 H 3.682964 2.380911 2.605309 3.389705 2.139647 16 H 2.509890 2.535224 3.242881 2.681349 2.132089 11 12 13 14 15 11 C 0.000000 12 H 2.675991 0.000000 13 H 3.388761 1.831622 0.000000 14 H 2.111627 3.069869 2.460387 0.000000 15 H 1.070988 3.741110 4.278265 2.451968 0.000000 16 H 1.074242 2.491921 3.746001 3.069429 1.830765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099456 -1.201246 0.195504 2 6 0 -0.156963 -1.230513 -0.376464 3 6 0 -1.302144 -0.918478 0.312591 4 1 0 1.205655 -1.092520 1.258495 5 1 0 1.974798 -1.468327 -0.361837 6 1 0 -0.241048 -1.406241 -1.431241 7 1 0 -2.263488 -0.937999 -0.158158 8 1 0 -1.277581 -0.766785 1.376287 9 6 0 1.325306 0.931674 -0.193375 10 6 0 0.109267 1.260108 0.374206 11 6 0 -1.078134 1.157285 -0.309325 12 1 0 1.394108 0.750434 -1.249229 13 1 0 2.243923 1.034194 0.348311 14 1 0 0.082651 1.528440 1.415143 15 1 0 -2.013104 1.409845 0.147905 16 1 0 -1.086645 0.955974 -1.364501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4840736 4.1087171 2.5291177 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 232.4319018099 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) = -231.589487256 A.U. after 14 cycles Convg = 0.4282D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008235108 0.028166574 0.006447559 2 6 0.001667204 -0.053652904 -0.030484564 3 6 0.008904332 0.027109555 0.000577019 4 1 0.001471907 -0.005561891 -0.005227777 5 1 -0.000220774 -0.005434306 -0.002817505 6 1 0.001563259 0.000127124 -0.002187769 7 1 -0.001254145 -0.008790550 -0.005271910 8 1 -0.001633753 -0.002684720 -0.004396798 9 6 -0.012092954 -0.025999163 -0.007477576 10 6 0.007323133 0.050524780 0.029219448 11 6 0.002201810 -0.027984640 0.004397255 12 1 0.002107557 0.006987831 0.006259816 13 1 0.000492556 0.004965407 0.002541572 14 1 -0.000109458 -0.000522113 -0.000453359 15 1 -0.000185411 0.008348617 0.004316238 16 1 -0.002000154 0.004400399 0.004558350 ------------------------------------------------------------------- Cartesian Forces: Max 0.053652904 RMS 0.015255778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018989208 RMS 0.005559320 Search for a saddle point. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04437 0.00600 0.00871 0.01321 0.01337 Eigenvalues --- 0.01631 0.01723 0.01973 0.02103 0.02215 Eigenvalues --- 0.02242 0.02473 0.02734 0.03234 0.03704 Eigenvalues --- 0.04274 0.07275 0.09922 0.10529 0.10928 Eigenvalues --- 0.12060 0.12111 0.12182 0.12253 0.13961 Eigenvalues --- 0.15156 0.17500 0.17678 0.27125 0.35276 Eigenvalues --- 0.36074 0.36940 0.37824 0.38376 0.38517 Eigenvalues --- 0.39250 0.39399 0.39700 0.39790 0.44494 Eigenvalues --- 0.45622 0.509501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D5 D4 D13 1 0.37290 -0.35573 -0.22137 -0.21735 -0.21277 D15 D12 D7 D3 D11 1 -0.20416 -0.20387 -0.19974 -0.19855 -0.19768 RFO step: Lambda0=5.208447434D-05 Lambda=-2.97048610D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02535543 RMS(Int)= 0.00077000 Iteration 2 RMS(Cart)= 0.00061475 RMS(Int)= 0.00053039 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00053039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60932 -0.01061 0.00000 -0.00044 -0.00054 2.60879 R2 2.02919 -0.00020 0.00000 0.00006 0.00010 2.02929 R3 2.02491 -0.00119 0.00000 0.00079 0.00083 2.02574 R4 4.11925 -0.00329 0.00000 -0.06498 -0.06480 4.05445 R5 5.02492 0.00228 0.00000 0.01294 0.01289 5.03781 R6 4.62235 -0.00328 0.00000 -0.03062 -0.03096 4.59139 R7 4.75458 0.00374 0.00000 -0.00044 -0.00052 4.75407 R8 2.59354 -0.01006 0.00000 -0.00240 -0.00252 2.59102 R9 2.02695 -0.00181 0.00000 -0.00078 -0.00074 2.02621 R10 4.96595 0.00309 0.00000 0.01936 0.01927 4.98522 R11 4.94140 0.01899 0.00000 0.11174 0.11143 5.05283 R12 4.83808 0.00448 0.00000 0.03503 0.03519 4.87327 R13 5.03238 0.00207 0.00000 0.02728 0.02770 5.06008 R14 4.86260 0.00285 0.00000 0.02878 0.02918 4.89178 R15 2.02313 -0.00185 0.00000 0.00009 0.00016 2.02329 R16 2.03096 0.00115 0.00000 -0.00006 0.00001 2.03097 R17 4.90678 0.00703 0.00000 0.04261 0.04271 4.94950 R18 4.11672 -0.00345 0.00000 -0.04759 -0.04731 4.06941 R19 4.61096 0.00627 0.00000 0.03068 0.03044 4.64140 R20 4.77044 -0.00730 0.00000 -0.05442 -0.05471 4.71574 R21 4.71281 -0.00334 0.00000 -0.03626 -0.03655 4.67627 R22 5.18174 0.00162 0.00000 0.01913 0.01953 5.20127 R23 4.70926 0.00313 0.00000 -0.00053 -0.00062 4.70864 R24 5.51951 0.00778 0.00000 0.07931 0.07924 5.59876 R25 4.55817 0.00701 0.00000 0.03751 0.03735 4.59552 R26 5.01252 0.00417 0.00000 0.03280 0.03314 5.04566 R27 4.84858 -0.00800 0.00000 -0.06050 -0.06078 4.78780 R28 2.61081 -0.01051 0.00000 -0.00004 -0.00015 2.61066 R29 2.02863 -0.00042 0.00000 -0.00017 -0.00011 2.02852 R30 2.02456 -0.00132 0.00000 0.00093 0.00097 2.02553 R31 2.59637 -0.00904 0.00000 -0.00207 -0.00219 2.59418 R32 2.03201 -0.00017 0.00000 -0.00020 -0.00020 2.03181 R33 2.02387 -0.00180 0.00000 0.00027 0.00039 2.02427 R34 2.03002 0.00094 0.00000 -0.00024 -0.00018 2.02985 A1 2.09694 -0.00037 0.00000 -0.00611 -0.00756 2.08938 A2 2.12067 -0.00082 0.00000 -0.00486 -0.00599 2.11469 A3 2.04805 -0.00066 0.00000 -0.00514 -0.00629 2.04176 A4 2.14893 -0.00107 0.00000 -0.00807 -0.00904 2.13989 A5 2.07390 0.00194 0.00000 0.00325 0.00310 2.07699 A6 2.05505 -0.00169 0.00000 -0.00027 -0.00036 2.05469 A7 2.12275 -0.00083 0.00000 -0.00144 -0.00227 2.12048 A8 2.10589 -0.00082 0.00000 -0.00437 -0.00547 2.10042 A9 2.04686 0.00050 0.00000 -0.00338 -0.00422 2.04265 A10 2.09510 -0.00040 0.00000 -0.00691 -0.00841 2.08670 A11 2.12262 -0.00074 0.00000 -0.00432 -0.00546 2.11716 A12 2.04710 -0.00081 0.00000 -0.00543 -0.00659 2.04051 A13 2.13946 -0.00265 0.00000 -0.01028 -0.01109 2.12837 A14 2.07008 0.00121 0.00000 0.00367 0.00363 2.07371 A15 2.07018 0.00090 0.00000 0.00305 0.00300 2.07318 A16 2.12284 -0.00110 0.00000 -0.00143 -0.00238 2.12046 A17 2.10545 -0.00033 0.00000 -0.00584 -0.00708 2.09837 A18 2.04499 -0.00008 0.00000 -0.00383 -0.00476 2.04023 D1 0.18440 0.01233 0.00000 0.08944 0.08912 0.27352 D2 -3.07030 0.00346 0.00000 0.03545 0.03530 -3.03500 D3 3.12062 0.00157 0.00000 -0.00448 -0.00449 3.11613 D4 -0.13408 -0.00730 0.00000 -0.05848 -0.05831 -0.19239 D5 3.12883 -0.00088 0.00000 0.00213 0.00232 3.13115 D6 -0.14919 -0.01107 0.00000 -0.07943 -0.07916 -0.22835 D7 0.09920 0.00768 0.00000 0.05536 0.05527 0.15447 D8 3.10436 -0.00252 0.00000 -0.02620 -0.02621 3.07815 D9 0.19117 0.01261 0.00000 0.09173 0.09142 0.28259 D10 -3.04105 0.00570 0.00000 0.04546 0.04535 -2.99570 D11 3.12244 0.00149 0.00000 -0.00311 -0.00312 3.11933 D12 -0.10977 -0.00542 0.00000 -0.04937 -0.04919 -0.15896 D13 3.13427 -0.00025 0.00000 0.00348 0.00368 3.13795 D14 -0.16238 -0.01200 0.00000 -0.08308 -0.08278 -0.24516 D15 0.08331 0.00665 0.00000 0.04972 0.04970 0.13301 D16 3.06984 -0.00510 0.00000 -0.03684 -0.03675 3.03309 Item Value Threshold Converged? Maximum Force 0.018989 0.000450 NO RMS Force 0.005559 0.000300 NO Maximum Displacement 0.065070 0.001800 NO RMS Displacement 0.025429 0.001200 NO Predicted change in Energy=-1.081954D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.733320 -2.027127 2.890989 2 6 0 2.584937 -1.698079 2.199067 3 6 0 1.332319 -1.831512 2.740441 4 1 0 3.666483 -2.629821 3.777246 5 1 0 4.700033 -1.935391 2.436917 6 1 0 2.671664 -1.180898 1.263831 7 1 0 0.453851 -1.561912 2.190930 8 1 0 1.189127 -2.392205 3.646089 9 6 0 3.820944 -0.166534 3.955782 10 6 0 2.520730 -0.211326 4.420525 11 6 0 1.453430 0.127488 3.626420 12 1 0 4.043713 0.376882 3.057250 13 1 0 4.648206 -0.413934 4.590861 14 1 0 2.330668 -0.640382 5.387903 15 1 0 0.447836 0.086969 3.993297 16 1 0 1.612186 0.647879 2.700253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380511 0.000000 3 C 2.413656 1.371110 0.000000 4 H 1.073853 2.128035 2.675927 0.000000 5 H 1.071975 2.141616 3.382960 1.829464 0.000000 6 H 2.119165 1.072225 2.097027 3.066969 2.461640 7 H 3.385473 2.135448 1.070679 3.738695 4.269668 8 H 2.678876 2.126962 1.074746 2.492179 3.741288 9 C 2.145522 2.638065 3.231479 2.474573 2.491707 10 C 2.665893 2.673842 2.619161 2.752394 3.414156 11 C 3.221975 2.578826 2.153441 3.538800 4.026266 12 H 2.429659 2.677679 3.511271 3.114636 2.482372 13 H 2.515745 3.409807 4.053232 2.556541 2.637611 14 H 3.181992 3.369280 3.069943 2.887297 3.999907 15 H 4.059420 3.312531 2.456121 4.217501 4.959177 16 H 3.419247 2.588620 2.495460 4.015392 4.034530 6 7 8 9 10 6 H 0.000000 7 H 2.433800 0.000000 8 H 3.056196 1.829619 0.000000 9 C 3.097803 4.049580 3.460633 0.000000 10 C 3.305688 3.326735 2.670047 1.381502 0.000000 11 C 2.962735 2.431844 2.533593 2.408329 1.372781 12 H 2.743273 4.170916 4.020352 1.073446 2.126966 13 H 3.945134 4.966904 4.095287 1.071865 2.143879 14 H 4.173297 3.819987 2.721381 2.120477 1.075189 15 H 3.742043 2.442821 2.610818 3.382828 2.137380 16 H 2.555431 2.546434 3.211806 2.668002 2.126740 11 12 13 14 15 11 C 0.000000 12 H 2.663779 0.000000 13 H 3.380810 1.828323 0.000000 14 H 2.112343 3.066152 2.461206 0.000000 15 H 1.071195 3.727004 4.272129 2.453369 0.000000 16 H 1.074149 2.472490 3.730853 3.065827 1.828194 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 -0.861863 1.360605 -0.208885 2 6 0 -1.265023 0.168981 0.359713 3 6 0 -1.208794 -1.025824 -0.310526 4 1 0 -0.728480 1.424582 -1.272500 5 1 0 -0.937462 2.285166 0.328332 6 1 0 -1.490186 0.142943 1.407707 7 1 0 -1.517451 -1.941213 0.151152 8 1 0 -1.044251 -1.045491 -1.372419 9 6 0 1.219188 1.043237 0.205565 10 6 0 1.281958 -0.217104 -0.356706 11 6 0 0.831610 -1.331562 0.306391 12 1 0 1.059643 1.144327 1.262264 13 1 0 1.592333 1.903744 -0.313265 14 1 0 1.576107 -0.311028 -1.386603 15 1 0 0.880770 -2.305056 -0.137852 16 1 0 0.626515 -1.287973 1.359876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5212955 4.0843053 2.5221543 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 232.4405172722 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) = -231.600195685 A.U. after 14 cycles Convg = 0.4420D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004941136 0.023417713 0.006800815 2 6 0.000619647 -0.042069016 -0.024474649 3 6 0.006131680 0.022011478 0.001660844 4 1 0.001796882 -0.004473875 -0.004325264 5 1 0.000026664 -0.004119808 -0.001850336 6 1 0.001838327 -0.000114880 -0.002729027 7 1 -0.001339257 -0.006762027 -0.004042605 8 1 -0.001815183 -0.002072238 -0.003969599 9 6 -0.008028222 -0.021994510 -0.007372517 10 6 0.005057000 0.039413081 0.023413192 11 6 0.000438986 -0.021950643 0.003201440 12 1 0.002417313 0.005653260 0.005291375 13 1 0.000580876 0.003607068 0.001689882 14 1 -0.000055341 -0.000609241 -0.000377180 15 1 -0.000436254 0.006449618 0.003185423 16 1 -0.002291984 0.003614019 0.003898207 ------------------------------------------------------------------- Cartesian Forces: Max 0.042069016 RMS 0.012130759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014169993 RMS 0.004170609 Search for a saddle point. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04422 0.00695 0.00871 0.01319 0.01336 Eigenvalues --- 0.01635 0.01697 0.01975 0.02097 0.02209 Eigenvalues --- 0.02242 0.02521 0.02848 0.03242 0.03697 Eigenvalues --- 0.04246 0.07225 0.09814 0.10412 0.10850 Eigenvalues --- 0.11906 0.11990 0.12041 0.12141 0.13889 Eigenvalues --- 0.15112 0.17421 0.17657 0.27110 0.35234 Eigenvalues --- 0.36052 0.36861 0.37736 0.38327 0.38462 Eigenvalues --- 0.39224 0.39362 0.39660 0.39776 0.44397 Eigenvalues --- 0.45559 0.509641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D5 D4 D13 1 0.36936 -0.36041 -0.21986 -0.21817 -0.21145 D12 D15 D3 D11 D7 1 -0.20474 -0.19980 -0.19773 -0.19677 -0.19517 RFO step: Lambda0=1.598116149D-07 Lambda=-2.16604893D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.02495178 RMS(Int)= 0.00073284 Iteration 2 RMS(Cart)= 0.00055171 RMS(Int)= 0.00049804 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00049804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60879 -0.00587 0.00000 0.00166 0.00167 2.61045 R2 2.02929 -0.00016 0.00000 0.00017 0.00022 2.02951 R3 2.02574 -0.00045 0.00000 0.00151 0.00149 2.02723 R4 4.05445 -0.00360 0.00000 -0.06097 -0.06079 3.99366 R5 5.03781 0.00186 0.00000 0.01113 0.01105 5.04886 R6 4.59139 -0.00280 0.00000 -0.02620 -0.02651 4.56488 R7 4.75407 0.00212 0.00000 -0.00888 -0.00884 4.74523 R8 2.59102 -0.00587 0.00000 0.00265 0.00263 2.59365 R9 2.02621 -0.00109 0.00000 0.00031 0.00041 2.02662 R10 4.98522 0.00248 0.00000 0.01883 0.01868 5.00391 R11 5.05283 0.01417 0.00000 0.10468 0.10432 5.15715 R12 4.87327 0.00378 0.00000 0.03658 0.03666 4.90994 R13 5.06008 0.00232 0.00000 0.03293 0.03328 5.09336 R14 4.89178 0.00290 0.00000 0.04149 0.04192 4.93370 R15 2.02329 -0.00095 0.00000 0.00104 0.00106 2.02435 R16 2.03097 0.00061 0.00000 -0.00039 -0.00030 2.03068 R17 4.94950 0.00551 0.00000 0.03676 0.03677 4.98626 R18 4.06941 -0.00326 0.00000 -0.05650 -0.05616 4.01326 R19 4.64140 0.00456 0.00000 0.02197 0.02190 4.66330 R20 4.71574 -0.00601 0.00000 -0.05926 -0.05960 4.65613 R21 4.67627 -0.00297 0.00000 -0.03518 -0.03543 4.64084 R22 5.20127 0.00178 0.00000 0.01905 0.01931 5.22058 R23 4.70864 0.00176 0.00000 -0.00490 -0.00487 4.70377 R24 5.59876 0.00690 0.00000 0.08655 0.08636 5.68512 R25 4.59552 0.00520 0.00000 0.03027 0.03023 4.62575 R26 5.04566 0.00372 0.00000 0.03644 0.03674 5.08240 R27 4.78780 -0.00658 0.00000 -0.06673 -0.06703 4.72076 R28 2.61066 -0.00578 0.00000 0.00182 0.00179 2.61245 R29 2.02852 -0.00030 0.00000 -0.00003 0.00003 2.02855 R30 2.02553 -0.00051 0.00000 0.00175 0.00173 2.02726 R31 2.59418 -0.00512 0.00000 0.00271 0.00264 2.59682 R32 2.03181 -0.00009 0.00000 -0.00009 -0.00009 2.03173 R33 2.02427 -0.00095 0.00000 0.00111 0.00114 2.02541 R34 2.02985 0.00050 0.00000 -0.00039 -0.00031 2.02954 A1 2.08938 -0.00054 0.00000 -0.00472 -0.00587 2.08350 A2 2.11469 -0.00077 0.00000 -0.00760 -0.00850 2.10619 A3 2.04176 -0.00089 0.00000 -0.00899 -0.00997 2.03179 A4 2.13989 -0.00103 0.00000 -0.00762 -0.00857 2.13132 A5 2.07699 0.00116 0.00000 0.00012 -0.00006 2.07693 A6 2.05469 -0.00108 0.00000 0.00018 0.00015 2.05484 A7 2.12048 -0.00077 0.00000 -0.00467 -0.00566 2.11482 A8 2.10042 -0.00072 0.00000 -0.00501 -0.00625 2.09417 A9 2.04265 -0.00003 0.00000 -0.00625 -0.00727 2.03538 A10 2.08670 -0.00052 0.00000 -0.00502 -0.00622 2.08048 A11 2.11716 -0.00078 0.00000 -0.00751 -0.00837 2.10879 A12 2.04051 -0.00100 0.00000 -0.00902 -0.00996 2.03055 A13 2.12837 -0.00200 0.00000 -0.00834 -0.00920 2.11917 A14 2.07371 0.00076 0.00000 0.00167 0.00160 2.07531 A15 2.07318 0.00060 0.00000 0.00105 0.00097 2.07415 A16 2.12046 -0.00098 0.00000 -0.00479 -0.00577 2.11469 A17 2.09837 -0.00044 0.00000 -0.00649 -0.00782 2.09055 A18 2.04023 -0.00046 0.00000 -0.00659 -0.00761 2.03262 D1 0.27352 0.00967 0.00000 0.08720 0.08694 0.36045 D2 -3.03500 0.00284 0.00000 0.03499 0.03490 -3.00010 D3 3.11613 0.00093 0.00000 0.00255 0.00264 3.11877 D4 -0.19239 -0.00591 0.00000 -0.04966 -0.04940 -0.24179 D5 3.13115 -0.00048 0.00000 0.00461 0.00459 3.13574 D6 -0.22835 -0.00875 0.00000 -0.08342 -0.08320 -0.31155 D7 0.15447 0.00607 0.00000 0.05618 0.05600 0.21047 D8 3.07815 -0.00221 0.00000 -0.03185 -0.03178 3.04638 D9 0.28259 0.00989 0.00000 0.08800 0.08777 0.37035 D10 -2.99570 0.00448 0.00000 0.03995 0.03979 -2.95591 D11 3.11933 0.00092 0.00000 0.00399 0.00413 3.12346 D12 -0.15896 -0.00449 0.00000 -0.04406 -0.04384 -0.20280 D13 3.13795 -0.00007 0.00000 0.00504 0.00500 -3.14023 D14 -0.24516 -0.00938 0.00000 -0.08388 -0.08360 -0.32876 D15 0.13301 0.00532 0.00000 0.05303 0.05290 0.18591 D16 3.03309 -0.00399 0.00000 -0.03589 -0.03571 2.99738 Item Value Threshold Converged? Maximum Force 0.014170 0.000450 NO RMS Force 0.004171 0.000300 NO Maximum Displacement 0.064345 0.001800 NO RMS Displacement 0.024990 0.001200 NO Predicted change in Energy=-8.294294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.730579 -2.010811 2.896500 2 6 0 2.588712 -1.716300 2.177022 3 6 0 1.334952 -1.809962 2.727545 4 1 0 3.656448 -2.625514 3.774031 5 1 0 4.697993 -1.949806 2.436926 6 1 0 2.683400 -1.214948 1.233726 7 1 0 0.459794 -1.572705 2.157140 8 1 0 1.184156 -2.379515 3.626216 9 6 0 3.817042 -0.181337 3.950929 10 6 0 2.524869 -0.195446 4.442111 11 6 0 1.450230 0.104358 3.639844 12 1 0 4.033306 0.380062 3.061895 13 1 0 4.650405 -0.400831 4.589821 14 1 0 2.344187 -0.609825 5.417598 15 1 0 0.450194 0.093371 4.025284 16 1 0 1.603182 0.639306 2.721214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381393 0.000000 3 C 2.409962 1.372502 0.000000 4 H 1.073972 2.125363 2.673874 0.000000 5 H 1.072763 2.138023 3.378471 1.824622 0.000000 6 H 2.120094 1.072440 2.098535 3.064256 2.458921 7 H 3.381808 2.133848 1.071239 3.733810 4.264132 8 H 2.674453 2.124334 1.074588 2.488893 3.734449 9 C 2.113356 2.647953 3.210897 2.455827 2.489129 10 C 2.671741 2.729048 2.638618 2.762614 3.438171 11 C 3.197889 2.598227 2.123723 3.512493 4.026732 12 H 2.415631 2.695290 3.491291 3.111695 2.502136 13 H 2.511066 3.435497 4.055361 2.569568 2.652649 14 H 3.200122 3.432989 3.113723 2.913133 4.027451 15 H 4.057421 3.356224 2.467711 4.211357 4.974058 16 H 3.402890 2.610803 2.463920 3.997921 4.045019 6 7 8 9 10 6 H 0.000000 7 H 2.434155 0.000000 8 H 3.054170 1.825877 0.000000 9 C 3.120367 4.052740 3.445216 0.000000 10 C 3.370200 3.373792 2.689489 1.382451 0.000000 11 C 3.008435 2.447840 2.498121 2.404203 1.374177 12 H 2.776419 4.171555 4.006417 1.073463 2.124050 13 H 3.974326 4.985223 4.105923 1.072779 2.140539 14 H 4.240993 3.886986 2.772458 2.122268 1.075143 15 H 3.806797 2.503170 2.610195 3.378855 2.135752 16 H 2.611082 2.553137 3.179291 2.662111 2.123159 11 12 13 14 15 11 C 0.000000 12 H 2.661263 0.000000 13 H 3.376210 1.823503 0.000000 14 H 2.114150 3.063061 2.459174 0.000000 15 H 1.071801 3.721425 4.266699 2.453617 0.000000 16 H 1.073985 2.467544 3.722788 3.062663 1.824287 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 -0.899709 1.316506 -0.221718 2 6 0 -1.304840 0.122114 0.341789 3 6 0 -1.150849 -1.078907 -0.304430 4 1 0 -0.765754 1.378492 -1.285499 5 1 0 -1.050181 2.244405 0.295179 6 1 0 -1.563350 0.099413 1.382359 7 1 0 -1.465722 -1.996916 0.149077 8 1 0 -0.978800 -1.099994 -1.364946 9 6 0 1.155433 1.093323 0.217433 10 6 0 1.322930 -0.161521 -0.337978 11 6 0 0.873854 -1.292916 0.299705 12 1 0 0.991684 1.180489 1.274746 13 1 0 1.524448 1.968746 -0.280881 14 1 0 1.656382 -0.238437 -1.357205 15 1 0 1.007006 -2.263916 -0.134101 16 1 0 0.663370 -1.263882 1.352462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5497226 4.0655363 2.5125523 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 232.3672875271 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) = -231.608398693 A.U. after 12 cycles Convg = 0.7430D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002857411 0.018082910 0.005999751 2 6 0.000058635 -0.031240938 -0.018278503 3 6 0.004312793 0.016807016 0.002261516 4 1 0.001769013 -0.003346744 -0.003364545 5 1 0.000159945 -0.002790332 -0.000979069 6 1 0.001805416 -0.000427837 -0.002783944 7 1 -0.001261273 -0.004711830 -0.002817988 8 1 -0.001829540 -0.001618470 -0.003379696 9 6 -0.005151591 -0.017203222 -0.006290878 10 6 0.003382379 0.028985741 0.017425745 11 6 -0.000335760 -0.016132983 0.002088009 12 1 0.002346718 0.004334716 0.004194860 13 1 0.000526761 0.002342509 0.000891906 14 1 0.000001804 -0.000602208 -0.000276910 15 1 -0.000567342 0.004519107 0.002124355 16 1 -0.002360546 0.003002566 0.003185390 ------------------------------------------------------------------- Cartesian Forces: Max 0.031240938 RMS 0.009086561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009965504 RMS 0.003001100 Search for a saddle point. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04394 0.00762 0.00868 0.01315 0.01333 Eigenvalues --- 0.01637 0.01676 0.01966 0.02090 0.02197 Eigenvalues --- 0.02243 0.02549 0.02975 0.03253 0.03696 Eigenvalues --- 0.04218 0.07092 0.09661 0.10244 0.10732 Eigenvalues --- 0.11718 0.11823 0.11869 0.12024 0.13798 Eigenvalues --- 0.15049 0.17319 0.17629 0.27075 0.35179 Eigenvalues --- 0.36026 0.36760 0.37621 0.38266 0.38396 Eigenvalues --- 0.39181 0.39318 0.39610 0.39762 0.44273 Eigenvalues --- 0.45493 0.509061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D4 D5 D13 1 0.36632 -0.36477 -0.21819 -0.21804 -0.20966 D12 D3 D11 D15 D7 1 -0.20472 -0.19629 -0.19518 -0.19514 -0.19051 RFO step: Lambda0=7.626848093D-06 Lambda=-1.42629702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.02488039 RMS(Int)= 0.00069880 Iteration 2 RMS(Cart)= 0.00050819 RMS(Int)= 0.00046770 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00046770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 -0.00291 0.00000 0.00310 0.00316 2.61362 R2 2.02951 -0.00015 0.00000 0.00023 0.00030 2.02981 R3 2.02723 -0.00002 0.00000 0.00186 0.00180 2.02903 R4 3.99366 -0.00324 0.00000 -0.05711 -0.05691 3.93675 R5 5.04886 0.00137 0.00000 0.00825 0.00819 5.05705 R6 4.56488 -0.00215 0.00000 -0.02052 -0.02080 4.54408 R7 4.74523 0.00094 0.00000 -0.01927 -0.01917 4.72606 R8 2.59365 -0.00310 0.00000 0.00644 0.00655 2.60020 R9 2.02662 -0.00060 0.00000 0.00125 0.00143 2.02805 R10 5.00391 0.00186 0.00000 0.01827 0.01807 5.02198 R11 5.15715 0.00997 0.00000 0.09709 0.09673 5.25389 R12 4.90994 0.00298 0.00000 0.03938 0.03936 4.94929 R13 5.09336 0.00223 0.00000 0.03941 0.03972 5.13308 R14 4.93370 0.00283 0.00000 0.05897 0.05942 4.99312 R15 2.02435 -0.00026 0.00000 0.00192 0.00188 2.02622 R16 2.03068 0.00021 0.00000 -0.00052 -0.00040 2.03027 R17 4.98626 0.00393 0.00000 0.02955 0.02946 5.01572 R18 4.01326 -0.00277 0.00000 -0.06171 -0.06134 3.95191 R19 4.66330 0.00300 0.00000 0.01087 0.01099 4.67429 R20 4.65613 -0.00456 0.00000 -0.05803 -0.05843 4.59770 R21 4.64084 -0.00241 0.00000 -0.03465 -0.03486 4.60598 R22 5.22058 0.00159 0.00000 0.01652 0.01667 5.23725 R23 4.70377 0.00079 0.00000 -0.01078 -0.01067 4.69310 R24 5.68512 0.00562 0.00000 0.09483 0.09450 5.77962 R25 4.62575 0.00349 0.00000 0.02068 0.02077 4.64651 R26 5.08240 0.00309 0.00000 0.03982 0.04007 5.12247 R27 4.72076 -0.00500 0.00000 -0.06841 -0.06875 4.65201 R28 2.61245 -0.00283 0.00000 0.00294 0.00298 2.61543 R29 2.02855 -0.00023 0.00000 0.00010 0.00016 2.02871 R30 2.02726 -0.00006 0.00000 0.00209 0.00203 2.02929 R31 2.59682 -0.00252 0.00000 0.00615 0.00614 2.60296 R32 2.03173 -0.00002 0.00000 0.00006 0.00006 2.03179 R33 2.02541 -0.00030 0.00000 0.00182 0.00175 2.02716 R34 2.02954 0.00016 0.00000 -0.00037 -0.00026 2.02928 A1 2.08350 -0.00055 0.00000 -0.00345 -0.00431 2.07919 A2 2.10619 -0.00060 0.00000 -0.00860 -0.00926 2.09693 A3 2.03179 -0.00097 0.00000 -0.01210 -0.01288 2.01890 A4 2.13132 -0.00089 0.00000 -0.00775 -0.00871 2.12261 A5 2.07693 0.00058 0.00000 -0.00251 -0.00270 2.07423 A6 2.05484 -0.00060 0.00000 0.00101 0.00107 2.05591 A7 2.11482 -0.00068 0.00000 -0.00798 -0.00901 2.10581 A8 2.09417 -0.00054 0.00000 -0.00544 -0.00674 2.08742 A9 2.03538 -0.00040 0.00000 -0.00979 -0.01093 2.02444 A10 2.08048 -0.00048 0.00000 -0.00315 -0.00405 2.07643 A11 2.10879 -0.00066 0.00000 -0.00897 -0.00955 2.09924 A12 2.03055 -0.00103 0.00000 -0.01170 -0.01240 2.01815 A13 2.11917 -0.00141 0.00000 -0.00676 -0.00767 2.11150 A14 2.07531 0.00038 0.00000 -0.00046 -0.00057 2.07473 A15 2.07415 0.00037 0.00000 -0.00078 -0.00090 2.07325 A16 2.11469 -0.00084 0.00000 -0.00809 -0.00896 2.10573 A17 2.09055 -0.00036 0.00000 -0.00623 -0.00753 2.08301 A18 2.03262 -0.00069 0.00000 -0.00974 -0.01073 2.02189 D1 0.36045 0.00713 0.00000 0.08511 0.08491 0.44536 D2 -3.00010 0.00221 0.00000 0.03550 0.03547 -2.96463 D3 3.11877 0.00062 0.00000 0.01059 0.01072 3.12949 D4 -0.24179 -0.00430 0.00000 -0.03903 -0.03871 -0.28050 D5 3.13574 -0.00032 0.00000 0.00260 0.00238 3.13812 D6 -0.31155 -0.00656 0.00000 -0.08813 -0.08796 -0.39951 D7 0.21047 0.00440 0.00000 0.05203 0.05175 0.26222 D8 3.04638 -0.00185 0.00000 -0.03871 -0.03860 3.00778 D9 0.37035 0.00727 0.00000 0.08382 0.08364 0.45399 D10 -2.95591 0.00322 0.00000 0.03351 0.03332 -2.92258 D11 3.12346 0.00065 0.00000 0.01132 0.01152 3.13498 D12 -0.20280 -0.00340 0.00000 -0.03899 -0.03880 -0.24159 D13 -3.14023 -0.00012 0.00000 0.00216 0.00190 -3.13832 D14 -0.32876 -0.00692 0.00000 -0.08465 -0.08440 -0.41316 D15 0.18591 0.00393 0.00000 0.05240 0.05214 0.23805 D16 2.99738 -0.00287 0.00000 -0.03441 -0.03416 2.96322 Item Value Threshold Converged? Maximum Force 0.009966 0.000450 NO RMS Force 0.003001 0.000300 NO Maximum Displacement 0.074208 0.001800 NO RMS Displacement 0.024920 0.001200 NO Predicted change in Energy=-5.853340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.728512 -1.996008 2.903286 2 6 0 2.593160 -1.736000 2.157468 3 6 0 1.336496 -1.784968 2.715755 4 1 0 3.650405 -2.619536 3.774419 5 1 0 4.696938 -1.962024 2.440836 6 1 0 2.698897 -1.254217 1.204338 7 1 0 0.466861 -1.577483 2.123840 8 1 0 1.173205 -2.364951 3.605270 9 6 0 3.813940 -0.193596 3.944389 10 6 0 2.529695 -0.179330 4.460177 11 6 0 1.444346 0.081344 3.653105 12 1 0 4.027697 0.384421 3.065352 13 1 0 4.652543 -0.392148 4.585076 14 1 0 2.359798 -0.584522 5.441482 15 1 0 0.451483 0.094019 4.059072 16 1 0 1.585471 0.635095 2.743936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383066 0.000000 3 C 2.408618 1.375967 0.000000 4 H 1.074132 2.124366 2.677956 0.000000 5 H 1.073716 2.134776 3.376315 1.818240 0.000000 6 H 2.120563 1.073197 2.102906 3.061826 2.453995 7 H 3.379507 2.132465 1.072232 3.734333 4.259333 8 H 2.675536 2.123201 1.074375 2.495986 3.732955 9 C 2.083239 2.657517 3.190569 2.437379 2.483484 10 C 2.676077 2.780237 2.654204 2.771436 3.457264 11 C 3.177268 2.619054 2.091261 3.489436 4.027941 12 H 2.404625 2.716310 3.474339 3.109482 2.518672 13 H 2.500924 3.455471 4.053452 2.573461 2.657865 14 H 3.210624 3.487851 3.149254 2.930196 4.045196 15 H 4.054994 3.398801 2.473528 4.204463 4.986972 16 H 3.397164 2.642248 2.433000 3.989796 4.064249 6 7 8 9 10 6 H 0.000000 7 H 2.435563 0.000000 8 H 3.053840 1.820347 0.000000 9 C 3.142629 4.053700 3.435588 0.000000 10 C 3.432856 3.415932 2.710696 1.384025 0.000000 11 C 3.058444 2.458828 2.461740 2.403209 1.377425 12 H 2.813223 4.173137 3.999836 1.073546 2.123055 13 H 3.998661 4.998264 4.117981 1.073852 2.137142 14 H 4.303123 3.946636 2.819505 2.123356 1.075176 15 H 3.875321 2.557201 2.602567 3.376684 2.134144 16 H 2.679473 2.555643 3.148355 2.663436 2.121399 11 12 13 14 15 11 C 0.000000 12 H 2.666649 0.000000 13 H 3.374210 1.817430 0.000000 14 H 2.116535 3.060511 2.455019 0.000000 15 H 1.072728 3.723053 4.261684 2.452171 0.000000 16 H 1.073847 2.476008 3.721822 3.060034 1.818867 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 -0.915848 1.287571 -0.233549 2 6 0 -1.340075 0.094624 0.323031 3 6 0 -1.106783 -1.112696 -0.294415 4 1 0 -0.778305 1.348645 -1.297086 5 1 0 -1.120383 2.217223 0.263219 6 1 0 -1.633822 0.080364 1.355146 7 1 0 -1.439821 -2.028672 0.152524 8 1 0 -0.932819 -1.141899 -1.354209 9 6 0 1.108686 1.122794 0.229044 10 6 0 1.356193 -0.123784 -0.318961 11 6 0 0.895049 -1.270131 0.289755 12 1 0 0.945011 1.202508 1.287040 13 1 0 1.478758 2.008783 -0.251818 14 1 0 1.718875 -0.184032 -1.329326 15 1 0 1.092520 -2.233837 -0.138056 16 1 0 0.686655 -1.259345 1.343132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5712432 4.0517644 2.5015584 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 232.2456774278 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) = -231.614180159 A.U. after 12 cycles Convg = 0.9302D-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 -0.001521840 0.012344192 0.004461345 2 6 -0.000060178 -0.020928239 -0.012198388 3 6 0.002908934 0.011438673 0.002402890 4 1 0.001435982 -0.002201275 -0.002354784 5 1 0.000208482 -0.001564273 -0.000354402 6 1 0.001476545 -0.000718904 -0.002365288 7 1 -0.001070928 -0.002744122 -0.001686721 8 1 -0.001627922 -0.001277226 -0.002633952 9 6 -0.003005189 -0.011958525 -0.004547918 10 6 0.002199529 0.019190485 0.011549142 11 6 -0.000548979 -0.010553928 0.000960440 12 1 0.001930601 0.003018852 0.002977680 13 1 0.000382157 0.001280202 0.000302175 14 1 0.000042369 -0.000475523 -0.000151433 15 1 -0.000624031 0.002666049 0.001198099 16 1 -0.002125532 0.002483562 0.002441113 ------------------------------------------------------------------- Cartesian Forces: Max 0.020928239 RMS 0.006113190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006283080 RMS 0.001965261 Search for a saddle point. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04363 0.00809 0.00863 0.01307 0.01330 Eigenvalues --- 0.01632 0.01663 0.01951 0.02082 0.02182 Eigenvalues --- 0.02245 0.02565 0.03075 0.03269 0.03708 Eigenvalues --- 0.04193 0.06903 0.09463 0.10019 0.10576 Eigenvalues --- 0.11518 0.11647 0.11676 0.11912 0.13692 Eigenvalues --- 0.14967 0.17202 0.17592 0.27023 0.35112 Eigenvalues --- 0.35999 0.36643 0.37491 0.38195 0.38324 Eigenvalues --- 0.39123 0.39281 0.39560 0.39748 0.44128 Eigenvalues --- 0.45430 0.507961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R18 D4 D5 D13 1 0.36779 -0.36464 0.21711 0.21619 0.20768 D12 D3 D11 D15 R27 1 0.20349 0.19432 0.19306 0.19092 -0.18694 RFO step: Lambda0=9.356144224D-06 Lambda=-7.81628959D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.02549831 RMS(Int)= 0.00066574 Iteration 2 RMS(Cart)= 0.00049542 RMS(Int)= 0.00042992 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00042992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61362 -0.00118 0.00000 0.00411 0.00420 2.61782 R2 2.02981 -0.00015 0.00000 0.00025 0.00032 2.03013 R3 2.02903 0.00018 0.00000 0.00186 0.00177 2.03079 R4 3.93675 -0.00243 0.00000 -0.05255 -0.05232 3.88443 R5 5.05705 0.00090 0.00000 0.00420 0.00420 5.06125 R6 4.54408 -0.00145 0.00000 -0.01330 -0.01353 4.53055 R7 4.72606 0.00020 0.00000 -0.03004 -0.02993 4.69613 R8 2.60020 -0.00129 0.00000 0.00941 0.00965 2.60986 R9 2.02805 -0.00032 0.00000 0.00204 0.00233 2.03038 R10 5.02198 0.00126 0.00000 0.01779 0.01757 5.03955 R11 5.25389 0.00628 0.00000 0.08767 0.08737 5.34125 R12 4.94929 0.00213 0.00000 0.04316 0.04300 4.99230 R13 5.13308 0.00187 0.00000 0.04663 0.04691 5.17999 R14 4.99312 0.00253 0.00000 0.08280 0.08327 5.07639 R15 2.02622 0.00023 0.00000 0.00261 0.00248 2.02871 R16 2.03027 -0.00004 0.00000 -0.00037 -0.00022 2.03006 R17 5.01572 0.00245 0.00000 0.02104 0.02083 5.03655 R18 3.95191 -0.00208 0.00000 -0.06257 -0.06220 3.88971 R19 4.67429 0.00165 0.00000 -0.00335 -0.00302 4.67127 R20 4.59770 -0.00299 0.00000 -0.04821 -0.04865 4.54905 R21 4.60598 -0.00175 0.00000 -0.03496 -0.03511 4.57086 R22 5.23725 0.00119 0.00000 0.01056 0.01059 5.24785 R23 4.69310 0.00019 0.00000 -0.01707 -0.01691 4.67620 R24 5.77962 0.00404 0.00000 0.10458 0.10408 5.88371 R25 4.64651 0.00195 0.00000 0.00814 0.00836 4.65487 R26 5.12247 0.00231 0.00000 0.04331 0.04351 5.16598 R27 4.65201 -0.00331 0.00000 -0.06457 -0.06495 4.58707 R28 2.61543 -0.00110 0.00000 0.00357 0.00365 2.61908 R29 2.02871 -0.00017 0.00000 0.00030 0.00034 2.02905 R30 2.02929 0.00013 0.00000 0.00196 0.00189 2.03118 R31 2.60296 -0.00081 0.00000 0.00857 0.00862 2.61158 R32 2.03179 0.00003 0.00000 0.00028 0.00028 2.03207 R33 2.02716 0.00016 0.00000 0.00228 0.00209 2.02925 R34 2.02928 -0.00009 0.00000 -0.00006 0.00006 2.02934 A1 2.07919 -0.00045 0.00000 -0.00208 -0.00267 2.07652 A2 2.09693 -0.00037 0.00000 -0.00837 -0.00880 2.08813 A3 2.01890 -0.00083 0.00000 -0.01378 -0.01436 2.00455 A4 2.12261 -0.00067 0.00000 -0.00803 -0.00901 2.11360 A5 2.07423 0.00021 0.00000 -0.00450 -0.00466 2.06957 A6 2.05591 -0.00025 0.00000 0.00213 0.00234 2.05825 A7 2.10581 -0.00050 0.00000 -0.01076 -0.01167 2.09414 A8 2.08742 -0.00034 0.00000 -0.00553 -0.00679 2.08063 A9 2.02444 -0.00057 0.00000 -0.01327 -0.01440 2.01004 A10 2.07643 -0.00036 0.00000 -0.00121 -0.00184 2.07458 A11 2.09924 -0.00044 0.00000 -0.00917 -0.00951 2.08972 A12 2.01815 -0.00087 0.00000 -0.01302 -0.01348 2.00468 A13 2.11150 -0.00086 0.00000 -0.00503 -0.00595 2.10555 A14 2.07473 0.00009 0.00000 -0.00283 -0.00300 2.07174 A15 2.07325 0.00019 0.00000 -0.00269 -0.00283 2.07042 A16 2.10573 -0.00059 0.00000 -0.01068 -0.01129 2.09445 A17 2.08301 -0.00021 0.00000 -0.00510 -0.00627 2.07675 A18 2.02189 -0.00073 0.00000 -0.01242 -0.01327 2.00862 D1 0.44536 0.00470 0.00000 0.08147 0.08134 0.52670 D2 -2.96463 0.00158 0.00000 0.03689 0.03696 -2.92767 D3 3.12949 0.00045 0.00000 0.01872 0.01886 -3.13484 D4 -0.28050 -0.00266 0.00000 -0.02586 -0.02553 -0.30603 D5 3.13812 -0.00027 0.00000 -0.00432 -0.00471 3.13341 D6 -0.39951 -0.00446 0.00000 -0.09278 -0.09268 -0.49219 D7 0.26222 0.00274 0.00000 0.04077 0.04041 0.30263 D8 3.00778 -0.00145 0.00000 -0.04769 -0.04756 2.96022 D9 0.45399 0.00479 0.00000 0.07774 0.07760 0.53160 D10 -2.92258 0.00202 0.00000 0.02594 0.02575 -2.89684 D11 3.13498 0.00051 0.00000 0.01765 0.01785 -3.13036 D12 -0.24159 -0.00226 0.00000 -0.03415 -0.03401 -0.27561 D13 -3.13832 -0.00026 0.00000 -0.00559 -0.00602 3.13884 D14 -0.41316 -0.00463 0.00000 -0.08556 -0.08534 -0.49851 D15 0.23805 0.00252 0.00000 0.04618 0.04582 0.28387 D16 2.96322 -0.00185 0.00000 -0.03378 -0.03350 2.92971 Item Value Threshold Converged? Maximum Force 0.006283 0.000450 NO RMS Force 0.001965 0.000300 NO Maximum Displacement 0.088419 0.001800 NO RMS Displacement 0.025586 0.001200 NO Predicted change in Energy=-3.552899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.727116 -1.982893 2.911403 2 6 0 2.598121 -1.757638 2.140911 3 6 0 1.337634 -1.757575 2.705309 4 1 0 3.648037 -2.611010 3.779354 5 1 0 4.697112 -1.971554 2.448961 6 1 0 2.717328 -1.301006 1.175678 7 1 0 0.475470 -1.573531 2.092692 8 1 0 1.156285 -2.349478 3.583259 9 6 0 3.811637 -0.202833 3.935869 10 6 0 2.535038 -0.163439 4.474037 11 6 0 1.436580 0.060242 3.665801 12 1 0 4.026528 0.390689 3.067281 13 1 0 4.654672 -0.388167 4.576378 14 1 0 2.376881 -0.566512 5.458333 15 1 0 0.451814 0.086196 4.093213 16 1 0 1.559197 0.638608 2.769324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385290 0.000000 3 C 2.408915 1.381076 0.000000 4 H 1.074301 2.124868 2.686985 0.000000 5 H 1.074650 2.132233 3.376032 1.810914 0.000000 6 H 2.120704 1.074429 2.109925 3.059650 2.447535 7 H 3.378028 2.131166 1.073545 3.739836 4.255304 8 H 2.682340 2.123566 1.074260 2.513101 3.737233 9 C 2.055550 2.666817 3.170519 2.418797 2.474538 10 C 2.678300 2.826469 2.665229 2.777041 3.470559 11 C 3.160708 2.641809 2.058348 3.469730 4.029884 12 H 2.397465 2.741135 3.460667 3.108135 2.532231 13 H 2.485086 3.469344 4.047088 2.567020 2.652323 14 H 3.211872 3.531715 3.174556 2.935094 4.051411 15 H 4.050359 3.437708 2.471931 4.193956 4.996044 16 H 3.404751 2.686310 2.407256 3.992923 4.094153 6 7 8 9 10 6 H 0.000000 7 H 2.437440 0.000000 8 H 3.054930 1.813117 0.000000 9 C 3.165778 4.050447 3.432683 0.000000 10 C 3.493775 3.449780 2.733718 1.385958 0.000000 11 C 3.113523 2.463254 2.427371 2.404795 1.381988 12 H 2.855521 4.173487 4.001630 1.073728 2.123808 13 H 4.018872 5.003949 4.131796 1.074853 2.133969 14 H 4.358499 3.994620 2.860896 2.123365 1.075323 15 H 3.945744 2.599487 2.586279 3.375900 2.132409 16 H 2.764612 2.554575 3.123058 2.672515 2.121696 11 12 13 14 15 11 C 0.000000 12 H 2.678666 0.000000 13 H 3.374365 1.810678 0.000000 14 H 2.118999 3.058544 2.449078 0.000000 15 H 1.073834 3.731465 4.257051 2.448564 0.000000 16 H 1.073878 2.497591 3.728495 3.058053 1.812219 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 -0.937221 1.256053 -0.243983 2 6 0 -1.373285 0.060714 0.303779 3 6 0 -1.056117 -1.149644 -0.280866 4 1 0 -0.793956 1.319906 -1.306772 5 1 0 -1.192535 2.184123 0.233900 6 1 0 -1.704972 0.054385 1.325710 7 1 0 -1.397211 -2.065665 0.163046 8 1 0 -0.885795 -1.191288 -1.340719 9 6 0 1.057850 1.155017 0.240550 10 6 0 1.384268 -0.078396 -0.300766 11 6 0 0.922744 -1.245697 0.277415 12 1 0 0.897113 1.230168 1.299516 13 1 0 1.416191 2.054059 -0.227021 14 1 0 1.765443 -0.116846 -1.305528 15 1 0 1.179833 -2.195763 -0.152000 16 1 0 0.726455 -1.261360 1.333085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5859185 4.0423461 2.4899454 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 232.0872548097 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) = -231.617683509 A.U. after 13 cycles Convg = 0.1674D-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 -0.000692838 0.006568355 0.002533179 2 6 0.000143315 -0.011190790 -0.006542095 3 6 0.001660251 0.006133244 0.002027504 4 1 0.000869332 -0.001104136 -0.001351772 5 1 0.000211144 -0.000603922 -0.000061650 6 1 0.000875620 -0.000843678 -0.001471419 7 1 -0.000802500 -0.001072710 -0.000771843 8 1 -0.001174537 -0.000923143 -0.001748378 9 6 -0.001427801 -0.006644403 -0.002438936 10 6 0.001408938 0.010259733 0.006099098 11 6 -0.000383735 -0.005516999 -0.000099692 12 1 0.001223481 0.001700946 0.001690085 13 1 0.000219723 0.000527185 0.000012177 14 1 0.000052890 -0.000235755 -0.000015074 15 1 -0.000619655 0.001102222 0.000495207 16 1 -0.001563630 0.001843851 0.001643610 ------------------------------------------------------------------- Cartesian Forces: Max 0.011190790 RMS 0.003301871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003142578 RMS 0.001052577 Search for a saddle point. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04333 0.00845 0.00858 0.01290 0.01327 Eigenvalues --- 0.01624 0.01659 0.01934 0.02073 0.02164 Eigenvalues --- 0.02249 0.02573 0.03129 0.03276 0.03733 Eigenvalues --- 0.04174 0.06682 0.09231 0.09746 0.10398 Eigenvalues --- 0.11327 0.11480 0.11489 0.11809 0.13577 Eigenvalues --- 0.14867 0.17078 0.17550 0.26960 0.35038 Eigenvalues --- 0.35972 0.36517 0.37367 0.38118 0.38255 Eigenvalues --- 0.39063 0.39254 0.39513 0.39733 0.43972 Eigenvalues --- 0.45370 0.506291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R18 D4 D5 D13 1 0.36880 -0.36499 0.21515 0.21422 0.20547 D12 D3 D11 D15 R27 1 0.20100 0.19243 0.19102 0.18779 -0.18737 RFO step: Lambda0=2.113332151D-06 Lambda=-2.90275665D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.02737113 RMS(Int)= 0.00065417 Iteration 2 RMS(Cart)= 0.00053271 RMS(Int)= 0.00037984 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00037984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61782 -0.00033 0.00000 0.00465 0.00475 2.62257 R2 2.03013 -0.00015 0.00000 0.00009 0.00016 2.03030 R3 2.03079 0.00023 0.00000 0.00160 0.00148 2.03228 R4 3.88443 -0.00137 0.00000 -0.04577 -0.04553 3.83890 R5 5.06125 0.00048 0.00000 -0.00002 0.00005 5.06131 R6 4.53055 -0.00079 0.00000 -0.00523 -0.00540 4.52515 R7 4.69613 -0.00007 0.00000 -0.03636 -0.03628 4.65985 R8 2.60986 -0.00020 0.00000 0.01147 0.01185 2.62170 R9 2.03038 -0.00024 0.00000 0.00247 0.00286 2.03324 R10 5.03955 0.00072 0.00000 0.01708 0.01688 5.05643 R11 5.34125 0.00314 0.00000 0.07528 0.07505 5.41630 R12 4.99230 0.00122 0.00000 0.04643 0.04618 5.03848 R13 5.17999 0.00123 0.00000 0.05170 0.05194 5.23194 R14 5.07639 0.00189 0.00000 0.11152 0.11195 5.18834 R15 2.02871 0.00050 0.00000 0.00299 0.00278 2.03148 R16 2.03006 -0.00019 0.00000 0.00005 0.00024 2.03029 R17 5.03655 0.00119 0.00000 0.01332 0.01301 5.04956 R18 3.88971 -0.00128 0.00000 -0.05727 -0.05692 3.83279 R19 4.67127 0.00061 0.00000 -0.01897 -0.01847 4.65280 R20 4.54905 -0.00148 0.00000 -0.02796 -0.02839 4.52067 R21 4.57086 -0.00104 0.00000 -0.03525 -0.03534 4.53552 R22 5.24785 0.00068 0.00000 0.00130 0.00124 5.24908 R23 4.67620 -0.00004 0.00000 -0.02067 -0.02047 4.65573 R24 5.88371 0.00226 0.00000 0.11360 0.11295 5.99666 R25 4.65487 0.00072 0.00000 -0.00620 -0.00583 4.64905 R26 5.16598 0.00145 0.00000 0.04903 0.04916 5.21514 R27 4.58707 -0.00169 0.00000 -0.05358 -0.05398 4.53309 R28 2.61908 -0.00029 0.00000 0.00374 0.00387 2.62295 R29 2.02905 -0.00010 0.00000 0.00055 0.00057 2.02963 R30 2.03118 0.00013 0.00000 0.00148 0.00143 2.03261 R31 2.61158 0.00019 0.00000 0.00999 0.01013 2.62171 R32 2.03207 0.00007 0.00000 0.00057 0.00057 2.03263 R33 2.02925 0.00044 0.00000 0.00246 0.00217 2.03142 R34 2.02934 -0.00024 0.00000 0.00054 0.00066 2.02999 A1 2.07652 -0.00031 0.00000 -0.00086 -0.00120 2.07532 A2 2.08813 -0.00015 0.00000 -0.00726 -0.00747 2.08066 A3 2.00455 -0.00050 0.00000 -0.01333 -0.01371 1.99084 A4 2.11360 -0.00039 0.00000 -0.00769 -0.00864 2.10496 A5 2.06957 0.00003 0.00000 -0.00535 -0.00543 2.06414 A6 2.05825 -0.00005 0.00000 0.00327 0.00368 2.06193 A7 2.09414 -0.00023 0.00000 -0.01226 -0.01288 2.08126 A8 2.08063 -0.00016 0.00000 -0.00471 -0.00576 2.07487 A9 2.01004 -0.00052 0.00000 -0.01560 -0.01654 1.99349 A10 2.07458 -0.00021 0.00000 0.00038 -0.00002 2.07456 A11 2.08972 -0.00020 0.00000 -0.00845 -0.00864 2.08109 A12 2.00468 -0.00055 0.00000 -0.01278 -0.01305 1.99163 A13 2.10555 -0.00036 0.00000 -0.00262 -0.00346 2.10209 A14 2.07174 -0.00009 0.00000 -0.00526 -0.00547 2.06627 A15 2.07042 0.00006 0.00000 -0.00466 -0.00481 2.06561 A16 2.09445 -0.00027 0.00000 -0.01206 -0.01233 2.08211 A17 2.07675 -0.00005 0.00000 -0.00289 -0.00381 2.07294 A18 2.00862 -0.00060 0.00000 -0.01408 -0.01472 1.99389 D1 0.52670 0.00246 0.00000 0.07335 0.07330 0.60000 D2 -2.92767 0.00096 0.00000 0.03839 0.03851 -2.88916 D3 -3.13484 0.00031 0.00000 0.02422 0.02435 -3.11049 D4 -0.30603 -0.00119 0.00000 -0.01075 -0.01044 -0.31647 D5 3.13341 -0.00024 0.00000 -0.01568 -0.01619 3.11722 D6 -0.49219 -0.00246 0.00000 -0.09486 -0.09487 -0.58706 D7 0.30263 0.00124 0.00000 0.02055 0.02013 0.32277 D8 2.96022 -0.00098 0.00000 -0.05863 -0.05855 2.90167 D9 0.53160 0.00254 0.00000 0.06824 0.06815 0.59974 D10 -2.89684 0.00100 0.00000 0.01795 0.01776 -2.87907 D11 -3.13036 0.00036 0.00000 0.02058 0.02074 -3.10961 D12 -0.27561 -0.00118 0.00000 -0.02971 -0.02964 -0.30525 D13 3.13884 -0.00035 0.00000 -0.01793 -0.01847 3.12036 D14 -0.49851 -0.00256 0.00000 -0.08671 -0.08658 -0.58509 D15 0.28387 0.00121 0.00000 0.03242 0.03200 0.31587 D16 2.92971 -0.00100 0.00000 -0.03636 -0.03611 2.89360 Item Value Threshold Converged? Maximum Force 0.003143 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.105242 0.001800 NO RMS Displacement 0.027536 0.001200 NO Predicted change in Energy=-1.530502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.726697 -1.972135 2.920622 2 6 0 2.603575 -1.780898 2.128138 3 6 0 1.338799 -1.729849 2.695992 4 1 0 3.648619 -2.599379 3.789400 5 1 0 4.698714 -1.979209 2.460521 6 1 0 2.737460 -1.356698 1.148454 7 1 0 0.486012 -1.558186 2.064375 8 1 0 1.132934 -2.334840 3.559652 9 6 0 3.810643 -0.208631 3.925521 10 6 0 2.540991 -0.148356 4.483112 11 6 0 1.427833 0.042852 3.677471 12 1 0 4.029295 0.398751 3.067137 13 1 0 4.657175 -0.387177 4.564618 14 1 0 2.394963 -0.556065 5.467699 15 1 0 0.451418 0.066945 4.126484 16 1 0 1.524321 0.652971 2.798606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387805 0.000000 3 C 2.410646 1.387344 0.000000 4 H 1.074387 2.126457 2.699424 0.000000 5 H 1.075435 2.130589 3.377374 1.803672 0.000000 6 H 2.120833 1.075942 2.119050 3.057624 2.440401 7 H 3.377358 2.130198 1.075014 3.749917 4.252182 8 H 2.695834 2.125764 1.074385 2.539968 3.748246 9 C 2.031457 2.675748 3.152120 2.400096 2.463705 10 C 2.678328 2.866185 2.672112 2.777695 3.478313 11 C 3.149248 2.666246 2.028226 3.453375 4.033405 12 H 2.394605 2.768622 3.450718 3.107308 2.543777 13 H 2.465888 3.477955 4.038088 2.551860 2.638848 14 H 3.204118 3.563202 3.189924 2.926341 4.046694 15 H 4.042202 3.469827 2.462158 4.176722 5.000170 16 H 3.428779 2.745549 2.392234 4.009002 4.137565 6 7 8 9 10 6 H 0.000000 7 H 2.438960 0.000000 8 H 3.056983 1.804869 0.000000 9 C 3.190906 4.042071 3.438714 0.000000 10 C 3.552272 3.472874 2.759731 1.388005 0.000000 11 C 3.173294 2.460169 2.398805 2.408849 1.387349 12 H 2.903754 4.170131 4.012979 1.074032 2.125878 13 H 4.036763 5.002108 4.150136 1.075611 2.131176 14 H 4.406155 4.028766 2.897827 2.122069 1.075622 15 H 4.015148 2.625746 2.560143 3.376496 2.130694 16 H 2.869404 2.550765 3.107956 2.690644 2.124453 11 12 13 14 15 11 C 0.000000 12 H 2.695695 0.000000 13 H 3.376477 1.803986 0.000000 14 H 2.121074 3.057027 2.441655 0.000000 15 H 1.074979 3.746133 4.252832 2.442206 0.000000 16 H 1.074225 2.532119 3.743725 3.056770 1.804940 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 -0.967656 1.219091 -0.252763 2 6 0 -1.403086 0.016002 0.284804 3 6 0 -0.996699 -1.191351 -0.264627 4 1 0 -0.816285 1.289153 -1.314124 5 1 0 -1.273323 2.141265 0.208457 6 1 0 -1.776376 0.014230 1.293915 7 1 0 -1.329073 -2.110476 0.183026 8 1 0 -0.835410 -1.250719 -1.325175 9 6 0 0.999935 1.192450 0.251907 10 6 0 1.405725 -0.021673 -0.284561 11 6 0 0.961327 -1.216061 0.263788 12 1 0 0.844283 1.264670 1.312143 13 1 0 1.332436 2.106819 -0.206691 14 1 0 1.794036 -0.033343 -1.287577 15 1 0 1.271435 -2.145482 -0.178467 16 1 0 0.791000 -1.266865 1.323206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927186 4.0355050 2.4777356 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 231.8796606684 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) = -231.619188480 A.U. after 13 cycles Convg = 0.2072D-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 -0.000307668 0.001256262 0.000551079 2 6 0.000461846 -0.002507273 -0.001661594 3 6 0.000517104 0.001550623 0.001057390 4 1 0.000209866 -0.000186655 -0.000419536 5 1 0.000189311 -0.000022363 -0.000070575 6 1 0.000093956 -0.000589248 -0.000185140 7 1 -0.000458785 -0.000013797 -0.000191519 8 1 -0.000441643 -0.000384312 -0.000739484 9 6 -0.000437072 -0.001558584 -0.000309096 10 6 0.000850807 0.002592271 0.001433750 11 6 0.000030642 -0.001549155 -0.000787651 12 1 0.000348546 0.000411013 0.000414316 13 1 0.000097025 0.000075644 0.000009942 14 1 0.000028021 0.000045954 0.000083932 15 1 -0.000503202 0.000112103 0.000105502 16 1 -0.000678753 0.000767516 0.000708684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002592271 RMS 0.000846599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000780208 RMS 0.000304133 Search for a saddle point. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04304 0.00854 0.00886 0.01259 0.01324 Eigenvalues --- 0.01621 0.01659 0.01922 0.02065 0.02147 Eigenvalues --- 0.02254 0.02576 0.03146 0.03263 0.03745 Eigenvalues --- 0.04162 0.06457 0.08986 0.09453 0.10224 Eigenvalues --- 0.11158 0.11308 0.11357 0.11723 0.13467 Eigenvalues --- 0.14759 0.16956 0.17507 0.26888 0.34960 Eigenvalues --- 0.35944 0.36396 0.37270 0.38044 0.38198 Eigenvalues --- 0.39014 0.39237 0.39462 0.39719 0.43814 Eigenvalues --- 0.45311 0.504071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D4 D5 D13 1 0.36839 -0.36705 -0.21326 -0.21107 -0.20187 D12 D3 R27 D11 D15 1 -0.19698 -0.19198 0.19094 -0.19013 -0.18604 RFO step: Lambda0=1.492309957D-06 Lambda=-2.68572115D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01322958 RMS(Int)= 0.00013201 Iteration 2 RMS(Cart)= 0.00011343 RMS(Int)= 0.00005787 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62257 -0.00011 0.00000 0.00238 0.00240 2.62497 R2 2.03030 -0.00013 0.00000 -0.00024 -0.00024 2.03006 R3 2.03228 0.00018 0.00000 0.00067 0.00065 2.03292 R4 3.83890 -0.00025 0.00000 -0.01734 -0.01730 3.82159 R5 5.06131 0.00013 0.00000 -0.00078 -0.00077 5.06054 R6 4.52515 -0.00024 0.00000 -0.00205 -0.00206 4.52308 R7 4.65985 0.00004 0.00000 -0.01383 -0.01381 4.64604 R8 2.62170 0.00022 0.00000 0.00470 0.00478 2.62648 R9 2.03324 -0.00031 0.00000 0.00042 0.00050 2.03373 R10 5.05643 0.00022 0.00000 0.00460 0.00457 5.06100 R11 5.41630 0.00066 0.00000 0.02523 0.02519 5.44150 R12 5.03848 0.00032 0.00000 0.01950 0.01946 5.05793 R13 5.23194 0.00035 0.00000 0.01831 0.01833 5.25027 R14 5.18834 0.00078 0.00000 0.05976 0.05980 5.24813 R15 2.03148 0.00048 0.00000 0.00163 0.00157 2.03305 R16 2.03029 -0.00023 0.00000 0.00006 0.00010 2.03039 R17 5.04956 0.00027 0.00000 0.00709 0.00701 5.05657 R18 3.83279 -0.00047 0.00000 -0.01682 -0.01675 3.81604 R19 4.65280 0.00004 0.00000 -0.01252 -0.01241 4.64039 R20 4.52067 -0.00034 0.00000 0.00166 0.00160 4.52226 R21 4.53552 -0.00030 0.00000 -0.01408 -0.01408 4.52144 R22 5.24908 0.00017 0.00000 -0.00108 -0.00111 5.24798 R23 4.65573 0.00004 0.00000 -0.00932 -0.00928 4.64645 R24 5.99666 0.00044 0.00000 0.04800 0.04788 6.04454 R25 4.64905 -0.00001 0.00000 -0.00840 -0.00831 4.64074 R26 5.21514 0.00053 0.00000 0.03174 0.03173 5.24687 R27 4.53309 -0.00039 0.00000 -0.01116 -0.01122 4.52187 R28 2.62295 -0.00014 0.00000 0.00198 0.00200 2.62495 R29 2.02963 0.00000 0.00000 0.00034 0.00034 2.02996 R30 2.03261 0.00005 0.00000 0.00042 0.00041 2.03303 R31 2.62171 0.00050 0.00000 0.00431 0.00437 2.62608 R32 2.03263 0.00006 0.00000 0.00044 0.00044 2.03307 R33 2.03142 0.00048 0.00000 0.00152 0.00146 2.03287 R34 2.02999 -0.00023 0.00000 0.00035 0.00038 2.03037 A1 2.07532 -0.00011 0.00000 -0.00051 -0.00054 2.07478 A2 2.08066 -0.00001 0.00000 -0.00272 -0.00274 2.07792 A3 1.99084 -0.00008 0.00000 -0.00442 -0.00447 1.98637 A4 2.10496 -0.00007 0.00000 -0.00191 -0.00205 2.10291 A5 2.06414 0.00003 0.00000 -0.00178 -0.00178 2.06236 A6 2.06193 -0.00002 0.00000 0.00111 0.00121 2.06314 A7 2.08126 0.00004 0.00000 -0.00485 -0.00488 2.07638 A8 2.07487 -0.00007 0.00000 -0.00033 -0.00044 2.07443 A9 1.99349 -0.00024 0.00000 -0.00672 -0.00682 1.98668 A10 2.07456 -0.00004 0.00000 0.00015 0.00011 2.07467 A11 2.08109 0.00000 0.00000 -0.00330 -0.00333 2.07776 A12 1.99163 -0.00016 0.00000 -0.00520 -0.00524 1.98639 A13 2.10209 0.00004 0.00000 0.00071 0.00059 2.10268 A14 2.06627 -0.00013 0.00000 -0.00331 -0.00334 2.06293 A15 2.06561 -0.00003 0.00000 -0.00285 -0.00286 2.06275 A16 2.08211 0.00002 0.00000 -0.00518 -0.00518 2.07693 A17 2.07294 0.00005 0.00000 0.00113 0.00102 2.07396 A18 1.99389 -0.00030 0.00000 -0.00696 -0.00703 1.98687 D1 0.60000 0.00055 0.00000 0.02465 0.02466 0.62466 D2 -2.88916 0.00033 0.00000 0.01657 0.01658 -2.87257 D3 -3.11049 0.00014 0.00000 0.00870 0.00873 -3.10176 D4 -0.31647 -0.00008 0.00000 0.00061 0.00065 -0.31581 D5 3.11722 -0.00007 0.00000 -0.01419 -0.01429 3.10293 D6 -0.58706 -0.00065 0.00000 -0.03918 -0.03922 -0.62628 D7 0.32277 0.00014 0.00000 -0.00556 -0.00563 0.31713 D8 2.90167 -0.00044 0.00000 -0.03054 -0.03056 2.87111 D9 0.59974 0.00063 0.00000 0.02457 0.02457 0.62431 D10 -2.87907 0.00022 0.00000 0.00597 0.00593 -2.87315 D11 -3.10961 0.00019 0.00000 0.00703 0.00707 -3.10255 D12 -0.30525 -0.00022 0.00000 -0.01158 -0.01157 -0.31682 D13 3.12036 -0.00024 0.00000 -0.01647 -0.01658 3.10378 D14 -0.58509 -0.00077 0.00000 -0.03975 -0.03978 -0.62487 D15 0.31587 0.00019 0.00000 0.00221 0.00215 0.31802 D16 2.89360 -0.00035 0.00000 -0.02107 -0.02105 2.87255 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.048152 0.001800 NO RMS Displacement 0.013270 0.001200 NO Predicted change in Energy=-1.358364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.727420 -1.968988 2.925398 2 6 0 2.606332 -1.790317 2.124917 3 6 0 1.339171 -1.720131 2.691602 4 1 0 3.649334 -2.594275 3.795431 5 1 0 4.700270 -1.982966 2.466417 6 1 0 2.745981 -1.382179 1.138945 7 1 0 0.491545 -1.545317 2.052534 8 1 0 1.119045 -2.331988 3.546932 9 6 0 3.811629 -0.210415 3.920398 10 6 0 2.544290 -0.141539 4.484854 11 6 0 1.424070 0.037499 3.682231 12 1 0 4.032393 0.400900 3.065129 13 1 0 4.659202 -0.385781 4.559365 14 1 0 2.403564 -0.550798 5.469824 15 1 0 0.451001 0.052239 4.140662 16 1 0 1.504202 0.664153 2.813164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389076 0.000000 3 C 2.412534 1.389875 0.000000 4 H 1.074263 2.127163 2.705442 0.000000 5 H 1.075777 2.130331 3.378871 1.801234 0.000000 6 H 2.121080 1.076206 2.122279 3.056492 2.437698 7 H 3.378206 2.130162 1.075844 3.756280 4.251612 8 H 2.705862 2.127805 1.074436 2.555955 3.756926 9 C 2.022300 2.678168 3.146781 2.392645 2.458796 10 C 2.677923 2.879517 2.675820 2.777110 3.480401 11 C 3.147096 2.676543 2.019360 3.448312 4.036579 12 H 2.393513 2.778323 3.448439 3.106630 2.547024 13 H 2.458579 3.480450 4.036289 2.545756 2.633081 14 H 3.199682 3.572943 3.196684 2.920845 4.043070 15 H 4.036973 3.479036 2.455589 4.165640 5.000144 16 H 3.448004 2.777193 2.393078 4.022909 4.164411 6 7 8 9 10 6 H 0.000000 7 H 2.437979 0.000000 8 H 3.057361 1.801620 0.000000 9 C 3.200799 4.036563 3.448269 0.000000 10 C 3.574209 3.478583 2.776524 1.389066 0.000000 11 C 3.198630 2.455774 2.392868 2.412183 1.389659 12 H 2.923082 4.165419 4.023481 1.074210 2.127042 13 H 4.043821 4.999809 4.164787 1.075831 2.130272 14 H 4.423229 4.040144 2.918929 2.121138 1.075854 15 H 4.041632 2.629470 2.546241 3.378066 2.130229 16 H 2.921044 2.546722 3.108637 2.704636 2.127316 11 12 13 14 15 11 C 0.000000 12 H 2.704852 0.000000 13 H 3.378552 1.801249 0.000000 14 H 2.121554 3.056365 2.438046 0.000000 15 H 1.075751 3.755623 4.251604 2.437792 0.000000 16 H 1.074427 2.554317 3.755743 3.056600 1.801644 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 0.980025 1.204811 0.256073 2 6 0 1.412869 -0.002318 -0.277796 3 6 0 0.974237 -1.207716 0.257342 4 1 0 0.825332 1.277254 1.316668 5 1 0 1.304705 2.123815 -0.199241 6 1 0 1.803996 -0.003190 -1.280411 7 1 0 1.296457 -2.127789 -0.197717 8 1 0 0.820741 -1.278697 1.318386 9 6 0 -0.976308 1.207621 -0.256225 10 6 0 -1.412448 0.001959 0.278253 11 6 0 -0.978383 -1.204561 -0.257518 12 1 0 -0.822467 1.279294 -1.316943 13 1 0 -1.298060 2.127687 0.199150 14 1 0 -1.802069 0.001781 1.281077 15 1 0 -1.303229 -2.123913 0.196911 16 1 0 -0.825354 -1.275021 -1.318655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902864 4.0325606 2.4714220 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 231.7423916176 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) = -231.619322453 A.U. after 13 cycles Convg = 0.8418D-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 -0.000363883 -0.000344349 -0.000097019 2 6 0.000277407 0.000187703 0.000045559 3 6 0.000195122 0.000327663 0.000103692 4 1 -0.000005342 0.000030031 -0.000003860 5 1 0.000112577 0.000071158 -0.000096655 6 1 -0.000121995 -0.000130469 0.000213928 7 1 -0.000124804 -0.000047625 -0.000054560 8 1 0.000023770 0.000086161 -0.000105678 9 6 -0.000259108 0.000380154 0.000187634 10 6 0.000315848 -0.000111037 -0.000122759 11 6 0.000128379 -0.000373307 -0.000287306 12 1 -0.000008185 -0.000041302 -0.000055141 13 1 0.000055496 -0.000097686 0.000078686 14 1 0.000001352 0.000077816 0.000031043 15 1 -0.000162291 0.000059084 0.000070597 16 1 -0.000064343 -0.000073996 0.000091840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380154 RMS 0.000169093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202815 RMS 0.000076202 Search for a saddle point. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.04286 0.00862 0.00899 0.01229 0.01324 Eigenvalues --- 0.01625 0.01667 0.01930 0.02062 0.02141 Eigenvalues --- 0.02258 0.02577 0.03143 0.03255 0.03727 Eigenvalues --- 0.04161 0.06373 0.08896 0.09338 0.10161 Eigenvalues --- 0.11101 0.11256 0.11312 0.11693 0.13431 Eigenvalues --- 0.14717 0.16912 0.17489 0.26855 0.34923 Eigenvalues --- 0.35931 0.36353 0.37247 0.38018 0.38179 Eigenvalues --- 0.39006 0.39233 0.39434 0.39714 0.43751 Eigenvalues --- 0.45287 0.503111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D4 D5 R27 1 0.37503 -0.36156 -0.21399 -0.20483 0.19587 D3 D13 D11 D12 D15 1 -0.19504 -0.19479 -0.19223 -0.19220 -0.18542 RFO step: Lambda0=2.982549970D-06 Lambda=-1.91746419D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107331 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62497 -0.00020 0.00000 0.00063 0.00063 2.62561 R2 2.03006 -0.00002 0.00000 -0.00005 -0.00005 2.03001 R3 2.03292 0.00010 0.00000 0.00025 0.00025 2.03317 R4 3.82159 0.00013 0.00000 -0.00448 -0.00448 3.81711 R5 5.06054 -0.00005 0.00000 -0.00200 -0.00200 5.05854 R6 4.52308 0.00002 0.00000 -0.00386 -0.00386 4.51922 R7 4.64604 0.00008 0.00000 -0.00284 -0.00284 4.64320 R8 2.62648 -0.00007 0.00000 -0.00123 -0.00123 2.62525 R9 2.03373 -0.00020 0.00000 -0.00065 -0.00065 2.03308 R10 5.06100 -0.00001 0.00000 -0.00280 -0.00280 5.05821 R11 5.44150 -0.00001 0.00000 -0.00053 -0.00053 5.44097 R12 5.05793 -0.00001 0.00000 0.00005 0.00005 5.05798 R13 5.25027 -0.00007 0.00000 -0.00351 -0.00351 5.24676 R14 5.24813 0.00004 0.00000 -0.00152 -0.00152 5.24661 R15 2.03305 0.00012 0.00000 0.00034 0.00034 2.03339 R16 2.03039 -0.00008 0.00000 -0.00033 -0.00033 2.03006 R17 5.05657 0.00000 0.00000 0.00203 0.00203 5.05860 R18 3.81604 -0.00010 0.00000 0.00244 0.00244 3.81848 R19 4.64039 0.00006 0.00000 0.00218 0.00218 4.64257 R20 4.52226 -0.00014 0.00000 -0.00099 -0.00099 4.52127 R21 4.52144 0.00004 0.00000 -0.00164 -0.00164 4.51980 R22 5.24798 -0.00006 0.00000 -0.00027 -0.00027 5.24770 R23 4.64645 0.00008 0.00000 -0.00344 -0.00344 4.64301 R24 6.04454 -0.00010 0.00000 0.00018 0.00018 6.04471 R25 4.64074 0.00001 0.00000 0.00149 0.00149 4.64223 R26 5.24687 0.00001 0.00000 0.00143 0.00143 5.24830 R27 4.52187 -0.00012 0.00000 0.00038 0.00038 4.52224 R28 2.62495 -0.00020 0.00000 0.00067 0.00067 2.62562 R29 2.02996 0.00003 0.00000 0.00006 0.00006 2.03002 R30 2.03303 0.00006 0.00000 0.00017 0.00017 2.03319 R31 2.62608 0.00007 0.00000 -0.00085 -0.00085 2.62523 R32 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R33 2.03287 0.00014 0.00000 0.00046 0.00046 2.03333 R34 2.03037 -0.00006 0.00000 -0.00032 -0.00032 2.03006 A1 2.07478 0.00006 0.00000 -0.00048 -0.00048 2.07430 A2 2.07792 -0.00004 0.00000 -0.00063 -0.00063 2.07729 A3 1.98637 0.00002 0.00000 0.00001 0.00001 1.98638 A4 2.10291 -0.00001 0.00000 0.00004 0.00004 2.10295 A5 2.06236 0.00007 0.00000 0.00047 0.00047 2.06283 A6 2.06314 -0.00005 0.00000 -0.00031 -0.00031 2.06282 A7 2.07638 0.00005 0.00000 0.00088 0.00088 2.07726 A8 2.07443 -0.00008 0.00000 0.00035 0.00035 2.07478 A9 1.98668 -0.00003 0.00000 -0.00006 -0.00006 1.98662 A10 2.07467 0.00007 0.00000 -0.00031 -0.00031 2.07436 A11 2.07776 -0.00001 0.00000 -0.00038 -0.00038 2.07738 A12 1.98639 0.00001 0.00000 -0.00014 -0.00014 1.98625 A13 2.10268 0.00003 0.00000 0.00010 0.00010 2.10278 A14 2.06293 -0.00001 0.00000 0.00001 0.00001 2.06294 A15 2.06275 -0.00002 0.00000 0.00023 0.00023 2.06298 A16 2.07693 0.00003 0.00000 0.00044 0.00044 2.07737 A17 2.07396 -0.00001 0.00000 0.00087 0.00087 2.07482 A18 1.98687 -0.00004 0.00000 -0.00041 -0.00041 1.98646 D1 0.62466 0.00000 0.00000 0.00044 0.00044 0.62510 D2 -2.87257 0.00002 0.00000 0.00100 0.00099 -2.87158 D3 -3.10176 0.00009 0.00000 -0.00157 -0.00157 -3.10333 D4 -0.31581 0.00012 0.00000 -0.00101 -0.00101 -0.31682 D5 3.10293 0.00007 0.00000 -0.00119 -0.00119 3.10174 D6 -0.62628 -0.00004 0.00000 0.00093 0.00093 -0.62535 D7 0.31713 0.00002 0.00000 -0.00191 -0.00191 0.31523 D8 2.87111 -0.00008 0.00000 0.00022 0.00022 2.87133 D9 0.62431 0.00000 0.00000 0.00081 0.00081 0.62512 D10 -2.87315 -0.00001 0.00000 0.00193 0.00193 -2.87122 D11 -3.10255 0.00013 0.00000 -0.00075 -0.00075 -3.10330 D12 -0.31682 0.00011 0.00000 0.00037 0.00037 -0.31645 D13 3.10378 -0.00001 0.00000 -0.00174 -0.00174 3.10204 D14 -0.62487 -0.00007 0.00000 -0.00024 -0.00024 -0.62511 D15 0.31802 0.00000 0.00000 -0.00281 -0.00281 0.31520 D16 2.87255 -0.00006 0.00000 -0.00132 -0.00132 2.87124 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.003871 0.001800 NO RMS Displacement 0.001073 0.001200 YES Predicted change in Energy= 5.325907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.727371 -1.968226 2.926371 2 6 0 2.606490 -1.789724 2.124980 3 6 0 1.339452 -1.720566 2.690467 4 1 0 3.648625 -2.594408 3.795670 5 1 0 4.700290 -1.982787 2.467246 6 1 0 2.746141 -1.381645 1.139359 7 1 0 0.491625 -1.544791 2.051628 8 1 0 1.118969 -2.332103 3.545715 9 6 0 3.811776 -0.211427 3.919674 10 6 0 2.544450 -0.141385 4.484882 11 6 0 1.424179 0.037445 3.683062 12 1 0 4.032332 0.399712 3.064185 13 1 0 4.659499 -0.385986 4.558814 14 1 0 2.404268 -0.548749 5.470722 15 1 0 0.450871 0.051524 4.141575 16 1 0 1.503111 0.663212 2.813453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389411 0.000000 3 C 2.412290 1.389225 0.000000 4 H 1.074238 2.127150 2.705060 0.000000 5 H 1.075909 2.130356 3.378435 1.801330 0.000000 6 H 2.121391 1.075862 2.121221 3.056347 2.437899 7 H 3.378539 2.130265 1.076022 3.756332 4.251758 8 H 2.705505 2.127295 1.074262 2.555472 3.756458 9 C 2.019930 2.676688 3.146559 2.391776 2.456974 10 C 2.676865 2.879238 2.676894 2.776966 3.479837 11 C 3.146425 2.676570 2.020650 3.447824 4.036391 12 H 2.391469 2.776465 3.447731 3.105971 2.545350 13 H 2.457075 3.479780 4.036649 2.545856 2.631747 14 H 3.199881 3.574200 3.199501 2.922147 4.043396 15 H 4.036281 3.479015 2.456744 4.164881 4.999936 16 H 3.447397 2.776389 2.392553 4.022445 4.164507 6 7 8 9 10 6 H 0.000000 7 H 2.437560 0.000000 8 H 3.056405 1.801587 0.000000 9 C 3.199240 4.036194 3.447945 0.000000 10 C 3.573717 3.479133 2.777279 1.389418 0.000000 11 C 3.198723 2.456564 2.393069 2.412165 1.389209 12 H 2.921040 4.164489 4.022731 1.074242 2.127195 13 H 4.042888 4.999998 4.165224 1.075920 2.130428 14 H 4.423946 4.042339 2.921985 2.121466 1.075861 15 H 4.041725 2.630163 2.546190 3.378471 2.130293 16 H 2.920472 2.545341 3.107360 2.705300 2.127308 11 12 13 14 15 11 C 0.000000 12 H 2.704941 0.000000 13 H 3.378391 1.801270 0.000000 14 H 2.121303 3.056402 2.438060 0.000000 15 H 1.075993 3.756177 4.251829 2.437770 0.000000 16 H 1.074260 2.555241 3.756312 3.056471 1.801466 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 -0.976135 1.206814 -0.256469 2 6 0 -1.412485 0.000719 0.277758 3 6 0 -0.977862 -1.205476 -0.257166 4 1 0 -0.822134 1.278357 -1.317201 5 1 0 -1.299489 2.126600 0.198519 6 1 0 -1.803706 0.000668 1.279968 7 1 0 -1.301345 -2.125157 0.198210 8 1 0 -0.824037 -1.277114 -1.317942 9 6 0 0.977595 1.205594 0.256417 10 6 0 1.412658 -0.001004 -0.277740 11 6 0 0.976250 -1.206571 0.257104 12 1 0 0.823317 1.277322 1.317101 13 1 0 1.302161 2.125075 -0.198352 14 1 0 1.804541 -0.001531 -1.279690 15 1 0 1.298829 -2.126753 -0.197835 16 1 0 0.821735 -1.277918 1.317797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909103 4.0338626 2.4718457 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 231.7629917199 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) = -231.619322263 A.U. after 14 cycles Convg = 0.5054D-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 -0.000092790 0.000002400 0.000125323 2 6 -0.000025945 0.000042013 0.000027556 3 6 0.000035121 -0.000026771 -0.000126499 4 1 0.000014809 -0.000035764 -0.000000998 5 1 0.000046749 0.000027829 -0.000040875 6 1 -0.000000620 -0.000020504 -0.000001102 7 1 0.000026314 -0.000049529 -0.000006537 8 1 0.000003275 0.000059999 0.000015526 9 6 -0.000030967 0.000003465 -0.000141753 10 6 -0.000009954 -0.000040406 -0.000049905 11 6 -0.000017378 0.000034082 0.000108236 12 1 0.000010659 0.000042148 0.000015744 13 1 0.000018767 -0.000038648 0.000053559 14 1 0.000000182 0.000009773 -0.000010336 15 1 0.000015891 0.000026133 0.000030674 16 1 0.000005887 -0.000036220 0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141753 RMS 0.000047392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068828 RMS 0.000027463 Search for a saddle point. Step number 10 out of a maximum of 78 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 --- -0.04704 0.00834 0.00968 0.01261 0.01371 Eigenvalues --- 0.01621 0.01666 0.01831 0.02066 0.02146 Eigenvalues --- 0.02242 0.02616 0.03154 0.03275 0.03502 Eigenvalues --- 0.04158 0.06312 0.08911 0.09337 0.10173 Eigenvalues --- 0.11103 0.11262 0.11314 0.11687 0.13376 Eigenvalues --- 0.14709 0.16908 0.17487 0.26857 0.34909 Eigenvalues --- 0.35927 0.36340 0.37248 0.37970 0.38152 Eigenvalues --- 0.38970 0.39232 0.39435 0.39711 0.43751 Eigenvalues --- 0.45285 0.502701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R18 R4 D4 D5 D13 1 0.37497 -0.37150 -0.19654 -0.18763 -0.18528 D3 R23 D15 D11 D12 1 -0.18415 -0.18054 -0.17988 -0.17906 -0.17508 RFO step: Lambda0=9.429639730D-08 Lambda=-8.29249670D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084507 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62561 0.00002 0.00000 -0.00014 -0.00014 2.62546 R2 2.03001 0.00000 0.00000 0.00005 0.00005 2.03006 R3 2.03317 0.00007 0.00000 0.00012 0.00012 2.03329 R4 3.81711 -0.00003 0.00000 -0.00010 -0.00010 3.81701 R5 5.05854 -0.00005 0.00000 -0.00089 -0.00089 5.05766 R6 4.51922 0.00003 0.00000 0.00079 0.00079 4.52001 R7 4.64320 -0.00001 0.00000 -0.00156 -0.00156 4.64163 R8 2.62525 -0.00007 0.00000 0.00019 0.00019 2.62544 R9 2.03308 -0.00002 0.00000 0.00000 0.00000 2.03309 R10 5.05821 -0.00004 0.00000 -0.00091 -0.00091 5.05730 R11 5.44097 -0.00004 0.00000 -0.00080 -0.00080 5.44017 R12 5.05798 0.00001 0.00000 0.00023 0.00023 5.05821 R13 5.24676 0.00001 0.00000 -0.00034 -0.00034 5.24642 R14 5.24661 0.00001 0.00000 0.00057 0.00057 5.24719 R15 2.03339 -0.00006 0.00000 -0.00011 -0.00011 2.03328 R16 2.03006 0.00001 0.00000 -0.00002 -0.00002 2.03004 R17 5.05860 0.00001 0.00000 -0.00008 -0.00008 5.05851 R18 3.81848 0.00003 0.00000 -0.00089 -0.00089 3.81758 R19 4.64257 0.00005 0.00000 0.00104 0.00105 4.64362 R20 4.52127 -0.00004 0.00000 -0.00182 -0.00182 4.51945 R21 4.51980 0.00003 0.00000 0.00067 0.00067 4.52047 R22 5.24770 0.00000 0.00000 -0.00036 -0.00036 5.24735 R23 4.64301 -0.00001 0.00000 -0.00146 -0.00146 4.64155 R24 6.04471 0.00002 0.00000 0.00195 0.00195 6.04666 R25 4.64223 0.00005 0.00000 0.00140 0.00140 4.64363 R26 5.24830 0.00000 0.00000 -0.00061 -0.00061 5.24769 R27 4.52224 -0.00005 0.00000 -0.00268 -0.00268 4.51956 R28 2.62562 0.00001 0.00000 -0.00012 -0.00012 2.62550 R29 2.03002 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R30 2.03319 0.00006 0.00000 0.00010 0.00010 2.03330 R31 2.62523 -0.00005 0.00000 0.00020 0.00020 2.62542 R32 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R33 2.03333 -0.00003 0.00000 -0.00007 -0.00007 2.03327 R34 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03000 A1 2.07430 0.00004 0.00000 0.00073 0.00073 2.07503 A2 2.07729 -0.00004 0.00000 -0.00039 -0.00039 2.07690 A3 1.98638 0.00001 0.00000 0.00014 0.00014 1.98651 A4 2.10295 0.00001 0.00000 0.00030 0.00030 2.10325 A5 2.06283 0.00001 0.00000 -0.00005 -0.00005 2.06278 A6 2.06282 -0.00002 0.00000 -0.00004 -0.00004 2.06279 A7 2.07726 -0.00001 0.00000 -0.00013 -0.00013 2.07713 A8 2.07478 0.00001 0.00000 -0.00002 -0.00002 2.07476 A9 1.98662 0.00000 0.00000 -0.00028 -0.00028 1.98634 A10 2.07436 0.00002 0.00000 0.00060 0.00060 2.07496 A11 2.07738 -0.00005 0.00000 -0.00043 -0.00043 2.07695 A12 1.98625 0.00003 0.00000 0.00030 0.00030 1.98655 A13 2.10278 0.00002 0.00000 0.00038 0.00038 2.10316 A14 2.06294 0.00000 0.00000 -0.00011 -0.00011 2.06283 A15 2.06298 -0.00001 0.00000 -0.00016 -0.00016 2.06282 A16 2.07737 -0.00001 0.00000 -0.00025 -0.00025 2.07712 A17 2.07482 0.00000 0.00000 -0.00017 -0.00017 2.07465 A18 1.98646 0.00002 0.00000 -0.00006 -0.00006 1.98639 D1 0.62510 0.00001 0.00000 0.00018 0.00018 0.62527 D2 -2.87158 0.00001 0.00000 0.00084 0.00084 -2.87073 D3 -3.10333 0.00001 0.00000 0.00110 0.00110 -3.10223 D4 -0.31682 0.00001 0.00000 0.00177 0.00177 -0.31505 D5 3.10174 0.00001 0.00000 0.00120 0.00120 3.10294 D6 -0.62535 0.00001 0.00000 0.00033 0.00033 -0.62502 D7 0.31523 0.00001 0.00000 0.00054 0.00054 0.31576 D8 2.87133 0.00001 0.00000 -0.00034 -0.00034 2.87099 D9 0.62512 0.00001 0.00000 0.00015 0.00015 0.62527 D10 -2.87122 0.00001 0.00000 0.00046 0.00046 -2.87075 D11 -3.10330 0.00002 0.00000 0.00110 0.00110 -3.10220 D12 -0.31645 0.00001 0.00000 0.00141 0.00141 -0.31504 D13 3.10204 -0.00001 0.00000 0.00077 0.00077 3.10281 D14 -0.62511 0.00000 0.00000 -0.00014 -0.00014 -0.62525 D15 0.31520 0.00000 0.00000 0.00044 0.00044 0.31565 D16 2.87124 0.00001 0.00000 -0.00046 -0.00046 2.87077 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002688 0.001800 NO RMS Displacement 0.000845 0.001200 YES Predicted change in Energy=-3.674705D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.727237 -1.968489 2.926879 2 6 0 2.606737 -1.789656 2.125160 3 6 0 1.339288 -1.719912 2.689901 4 1 0 3.648779 -2.594566 3.796313 5 1 0 4.700251 -1.982377 2.467789 6 1 0 2.746975 -1.382309 1.139317 7 1 0 0.491929 -1.544999 2.050300 8 1 0 1.118154 -2.331029 3.545268 9 6 0 3.811790 -0.211157 3.919115 10 6 0 2.544664 -0.141487 4.484661 11 6 0 1.423715 0.036988 3.683527 12 1 0 4.032554 0.399886 3.063617 13 1 0 4.659399 -0.386487 4.558287 14 1 0 2.405070 -0.548630 5.470668 15 1 0 0.450903 0.051413 4.142997 16 1 0 1.502003 0.662908 2.814004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389336 0.000000 3 C 2.412519 1.389325 0.000000 4 H 1.074264 2.127553 2.706088 0.000000 5 H 1.075971 2.130102 3.378504 1.801484 0.000000 6 H 2.121296 1.075864 2.121289 3.056541 2.437254 7 H 3.378602 2.130229 1.075965 3.757106 4.251537 8 H 2.705763 2.127363 1.074252 2.556665 3.756852 9 C 2.019875 2.676207 3.146518 2.392131 2.456202 10 C 2.676397 2.878812 2.676849 2.776777 3.478966 11 C 3.146532 2.676692 2.020178 3.448000 4.036278 12 H 2.391885 2.776283 3.447737 3.106585 2.544800 13 H 2.456247 3.478852 4.036338 2.545107 2.630345 14 H 3.199216 3.573967 3.200071 2.921665 4.042371 15 H 4.036498 3.479774 2.457297 4.165070 4.999958 16 H 3.447992 2.776691 2.391591 4.023022 4.164875 6 7 8 9 10 6 H 0.000000 7 H 2.437538 0.000000 8 H 3.056424 1.801368 0.000000 9 C 3.198859 4.036468 3.448085 0.000000 10 C 3.573778 3.479896 2.776956 1.389354 0.000000 11 C 3.199753 2.457303 2.391650 2.412463 1.389314 12 H 2.920935 4.164782 4.022886 1.074238 2.127503 13 H 4.042076 4.999995 4.165077 1.075975 2.130153 14 H 4.424083 4.043732 2.922373 2.121336 1.075854 15 H 4.043464 2.632413 2.545297 3.378555 2.130207 16 H 2.921890 2.545259 3.105759 2.705619 2.127271 11 12 13 14 15 11 C 0.000000 12 H 2.705924 0.000000 13 H 3.378488 1.801487 0.000000 14 H 2.121292 3.056514 2.437361 0.000000 15 H 1.075958 3.756957 4.251548 2.437526 0.000000 16 H 1.074231 2.556399 3.756713 3.056340 1.801377 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 0.976903 -1.206021 -0.257131 2 6 0 1.412335 0.000116 0.277552 3 6 0 0.976803 1.206498 -0.256471 4 1 0 0.822686 -1.277990 -1.317829 5 1 0 1.300522 -2.125572 0.198291 6 1 0 1.804328 -0.000142 1.279463 7 1 0 1.300746 2.125965 0.198877 8 1 0 0.822438 1.278675 -1.317121 9 6 0 -0.976420 -1.206332 0.257091 10 6 0 -1.412460 -0.000356 -0.277510 11 6 0 -0.977176 1.206131 0.256447 12 1 0 -0.821909 -1.278137 1.317731 13 1 0 -1.299767 -2.126047 -0.198203 14 1 0 -1.804719 -0.000731 -1.279306 15 1 0 -1.301447 2.125501 -0.198849 16 1 0 -0.822783 1.278261 1.317075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903467 4.0347551 2.4718809 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 231.7658528653 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) = -231.619322290 A.U. after 13 cycles Convg = 0.3776D-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 -0.000023372 0.000061344 -0.000029036 2 6 -0.000063578 -0.000046957 0.000010004 3 6 0.000076983 -0.000095405 0.000046824 4 1 -0.000021290 0.000012469 -0.000021140 5 1 0.000015214 -0.000042425 -0.000016925 6 1 0.000002777 0.000001363 0.000012922 7 1 -0.000006165 0.000035981 -0.000015582 8 1 0.000011811 -0.000023364 -0.000018582 9 6 -0.000044403 -0.000058997 0.000042102 10 6 -0.000026298 0.000024169 -0.000028965 11 6 0.000090947 0.000087223 -0.000021561 12 1 -0.000013964 0.000012290 0.000010479 13 1 0.000016277 0.000041649 0.000019228 14 1 0.000007046 -0.000009373 -0.000008021 15 1 -0.000022587 -0.000027380 0.000012543 16 1 0.000000601 0.000027414 0.000005709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095405 RMS 0.000037022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060183 RMS 0.000022322 Search for a saddle point. Step number 11 out of a maximum of 78 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 --- -0.04847 0.00674 0.01029 0.01293 0.01485 Eigenvalues --- 0.01613 0.01671 0.02062 0.02066 0.02147 Eigenvalues --- 0.02272 0.02614 0.03158 0.03271 0.03978 Eigenvalues --- 0.04217 0.06771 0.08983 0.09340 0.10172 Eigenvalues --- 0.11102 0.11266 0.11316 0.11684 0.13483 Eigenvalues --- 0.14760 0.16906 0.17485 0.26858 0.34893 Eigenvalues --- 0.35926 0.36333 0.37245 0.37952 0.38151 Eigenvalues --- 0.39006 0.39233 0.39444 0.39728 0.43750 Eigenvalues --- 0.45285 0.503331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R18 R23 R7 R19 1 0.38660 -0.36097 0.21161 0.20462 -0.18465 D15 D13 R25 D5 D3 1 0.18089 0.17794 -0.17729 0.17144 0.17110 RFO step: Lambda0=2.671397455D-08 Lambda=-3.79814614D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047062 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62546 -0.00005 0.00000 -0.00009 -0.00009 2.62537 R2 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R3 2.03329 0.00000 0.00000 0.00002 0.00002 2.03331 R4 3.81701 0.00000 0.00000 0.00078 0.00078 3.81779 R5 5.05766 0.00000 0.00000 0.00054 0.00054 5.05819 R6 4.52001 -0.00001 0.00000 0.00052 0.00052 4.52052 R7 4.64163 0.00003 0.00000 0.00147 0.00147 4.64310 R8 2.62544 -0.00006 0.00000 -0.00005 -0.00005 2.62539 R9 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 R10 5.05730 0.00001 0.00000 0.00084 0.00084 5.05814 R11 5.44017 0.00003 0.00000 0.00030 0.00030 5.44046 R12 5.05821 -0.00001 0.00000 -0.00006 -0.00006 5.05815 R13 5.24642 0.00001 0.00000 0.00088 0.00088 5.24729 R14 5.24719 -0.00001 0.00000 0.00004 0.00004 5.24723 R15 2.03328 0.00003 0.00000 0.00004 0.00004 2.03332 R16 2.03004 -0.00002 0.00000 -0.00001 -0.00001 2.03004 R17 5.05851 -0.00002 0.00000 -0.00025 -0.00025 5.05826 R18 3.81758 0.00003 0.00000 0.00027 0.00027 3.81785 R19 4.64362 0.00000 0.00000 -0.00044 -0.00044 4.64317 R20 4.51945 0.00004 0.00000 0.00105 0.00105 4.52050 R21 4.52047 -0.00001 0.00000 0.00023 0.00023 4.52070 R22 5.24735 -0.00001 0.00000 0.00020 0.00020 5.24755 R23 4.64155 0.00003 0.00000 0.00148 0.00148 4.64303 R24 6.04666 -0.00002 0.00000 -0.00081 -0.00081 6.04585 R25 4.64363 -0.00001 0.00000 -0.00048 -0.00048 4.64315 R26 5.24769 -0.00003 0.00000 -0.00010 -0.00010 5.24758 R27 4.51956 0.00005 0.00000 0.00115 0.00115 4.52071 R28 2.62550 -0.00005 0.00000 -0.00013 -0.00013 2.62537 R29 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R30 2.03330 0.00000 0.00000 0.00001 0.00001 2.03330 R31 2.62542 -0.00004 0.00000 -0.00004 -0.00004 2.62538 R32 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R33 2.03327 0.00003 0.00000 0.00004 0.00004 2.03330 R34 2.03000 -0.00001 0.00000 0.00003 0.00003 2.03003 A1 2.07503 -0.00004 0.00000 -0.00035 -0.00035 2.07468 A2 2.07690 0.00002 0.00000 0.00017 0.00017 2.07707 A3 1.98651 0.00001 0.00000 0.00000 0.00000 1.98651 A4 2.10325 -0.00002 0.00000 -0.00014 -0.00014 2.10311 A5 2.06278 0.00000 0.00000 0.00006 0.00006 2.06284 A6 2.06279 0.00002 0.00000 0.00002 0.00002 2.06281 A7 2.07713 -0.00001 0.00000 -0.00004 -0.00004 2.07709 A8 2.07476 0.00000 0.00000 -0.00005 -0.00005 2.07470 A9 1.98634 0.00001 0.00000 0.00014 0.00014 1.98648 A10 2.07496 -0.00004 0.00000 -0.00028 -0.00028 2.07468 A11 2.07695 0.00001 0.00000 0.00012 0.00012 2.07707 A12 1.98655 0.00001 0.00000 -0.00003 -0.00003 1.98651 A13 2.10316 -0.00002 0.00000 -0.00010 -0.00010 2.10306 A14 2.06283 -0.00001 0.00000 0.00003 0.00003 2.06287 A15 2.06282 0.00002 0.00000 0.00004 0.00004 2.06286 A16 2.07712 -0.00001 0.00000 0.00000 0.00000 2.07712 A17 2.07465 0.00002 0.00000 0.00005 0.00005 2.07470 A18 1.98639 0.00000 0.00000 0.00007 0.00007 1.98647 D1 0.62527 0.00002 0.00000 -0.00011 -0.00011 0.62516 D2 -2.87073 0.00001 0.00000 -0.00032 -0.00032 -2.87105 D3 -3.10223 -0.00002 0.00000 -0.00047 -0.00047 -3.10270 D4 -0.31505 -0.00002 0.00000 -0.00067 -0.00067 -0.31572 D5 3.10294 -0.00003 0.00000 -0.00023 -0.00023 3.10271 D6 -0.62502 -0.00002 0.00000 -0.00011 -0.00011 -0.62513 D7 0.31576 -0.00001 0.00000 -0.00003 -0.00003 0.31573 D8 2.87099 -0.00001 0.00000 0.00009 0.00009 2.87108 D9 0.62527 0.00002 0.00000 -0.00018 -0.00018 0.62509 D10 -2.87075 0.00000 0.00000 -0.00023 -0.00023 -2.87099 D11 -3.10220 -0.00001 0.00000 -0.00054 -0.00054 -3.10274 D12 -0.31504 -0.00003 0.00000 -0.00059 -0.00059 -0.31563 D13 3.10281 -0.00003 0.00000 -0.00004 -0.00004 3.10277 D14 -0.62525 -0.00001 0.00000 0.00021 0.00021 -0.62504 D15 0.31565 -0.00001 0.00000 0.00001 0.00001 0.31566 D16 2.87077 0.00001 0.00000 0.00026 0.00026 2.87104 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-1.765564D-07 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(1,4) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,5) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0199 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6764 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3919 -DE/DX = 0.0 ! ! R7 R(1,13) 2.4562 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = -0.0001 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6762 -DE/DX = 0.0 ! ! R11 R(2,10) 2.8788 -DE/DX = 0.0 ! ! R12 R(2,11) 2.6767 -DE/DX = 0.0 ! ! R13 R(2,12) 2.7763 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7767 -DE/DX = 0.0 ! ! R15 R(3,7) 1.076 -DE/DX = 0.0 ! ! R16 R(3,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(3,10) 2.6768 -DE/DX = 0.0 ! ! R18 R(3,11) 2.0202 -DE/DX = 0.0 ! ! R19 R(3,15) 2.4573 -DE/DX = 0.0 ! ! R20 R(3,16) 2.3916 -DE/DX = 0.0 ! ! R21 R(4,9) 2.3921 -DE/DX = 0.0 ! ! R22 R(4,10) 2.7768 -DE/DX = 0.0 ! ! R23 R(5,9) 2.4562 -DE/DX = 0.0 ! ! R24 R(6,11) 3.1998 -DE/DX = 0.0 ! ! R25 R(7,11) 2.4573 -DE/DX = 0.0 ! ! R26 R(8,10) 2.777 -DE/DX = 0.0 ! ! R27 R(8,11) 2.3916 -DE/DX = 0.0 ! ! R28 R(9,10) 1.3894 -DE/DX = -0.0001 ! ! R29 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R30 R(9,13) 1.076 -DE/DX = 0.0 ! ! R31 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R32 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R33 R(11,15) 1.076 -DE/DX = 0.0 ! ! R34 R(11,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8907 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9978 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.8187 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5074 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1887 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.189 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.011 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.8747 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.8089 -DE/DX = 0.0 ! ! A10 A(10,9,12) 118.8864 -DE/DX = 0.0 ! ! A11 A(10,9,13) 119.0007 -DE/DX = 0.0 ! ! A12 A(12,9,13) 113.8208 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.5022 -DE/DX = 0.0 ! ! A14 A(9,10,14) 118.1916 -DE/DX = 0.0 ! ! A15 A(11,10,14) 118.1909 -DE/DX = 0.0 ! ! A16 A(10,11,15) 119.0103 -DE/DX = 0.0 ! ! A17 A(10,11,16) 118.8687 -DE/DX = 0.0 ! ! A18 A(15,11,16) 113.812 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 35.8256 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -164.481 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -177.7445 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -18.0511 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) 177.7853 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -35.811 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 18.092 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 164.4956 -DE/DX = 0.0 ! ! D9 D(12,9,10,11) 35.8253 -DE/DX = 0.0 ! ! D10 D(12,9,10,14) -164.4821 -DE/DX = 0.0 ! ! D11 D(13,9,10,11) -177.7429 -DE/DX = 0.0 ! ! D12 D(13,9,10,14) -18.0503 -DE/DX = 0.0 ! ! D13 D(9,10,11,15) 177.7779 -DE/DX = 0.0 ! ! D14 D(9,10,11,16) -35.824 -DE/DX = 0.0 ! ! D15 D(14,10,11,15) 18.0852 -DE/DX = 0.0 ! ! D16 D(14,10,11,16) 164.4833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.727237 -1.968489 2.926879 2 6 0 2.606737 -1.789656 2.125160 3 6 0 1.339288 -1.719912 2.689901 4 1 0 3.648779 -2.594566 3.796313 5 1 0 4.700251 -1.982377 2.467789 6 1 0 2.746975 -1.382309 1.139317 7 1 0 0.491929 -1.544999 2.050300 8 1 0 1.118154 -2.331029 3.545268 9 6 0 3.811790 -0.211157 3.919115 10 6 0 2.544664 -0.141487 4.484661 11 6 0 1.423715 0.036988 3.683527 12 1 0 4.032554 0.399886 3.063617 13 1 0 4.659399 -0.386487 4.558287 14 1 0 2.405070 -0.548630 5.470668 15 1 0 0.450903 0.051413 4.142997 16 1 0 1.502003 0.662908 2.814004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389336 0.000000 3 C 2.412519 1.389325 0.000000 4 H 1.074264 2.127553 2.706088 0.000000 5 H 1.075971 2.130102 3.378504 1.801484 0.000000 6 H 2.121296 1.075864 2.121289 3.056541 2.437254 7 H 3.378602 2.130229 1.075965 3.757106 4.251537 8 H 2.705763 2.127363 1.074252 2.556665 3.756852 9 C 2.019875 2.676207 3.146518 2.392131 2.456202 10 C 2.676397 2.878812 2.676849 2.776777 3.478966 11 C 3.146532 2.676692 2.020178 3.448000 4.036278 12 H 2.391885 2.776283 3.447737 3.106585 2.544800 13 H 2.456247 3.478852 4.036338 2.545107 2.630345 14 H 3.199216 3.573967 3.200071 2.921665 4.042371 15 H 4.036498 3.479774 2.457297 4.165070 4.999958 16 H 3.447992 2.776691 2.391591 4.023022 4.164875 6 7 8 9 10 6 H 0.000000 7 H 2.437538 0.000000 8 H 3.056424 1.801368 0.000000 9 C 3.198859 4.036468 3.448085 0.000000 10 C 3.573778 3.479896 2.776956 1.389354 0.000000 11 C 3.199753 2.457303 2.391650 2.412463 1.389314 12 H 2.920935 4.164782 4.022886 1.074238 2.127503 13 H 4.042076 4.999995 4.165077 1.075975 2.130153 14 H 4.424083 4.043732 2.922373 2.121336 1.075854 15 H 4.043464 2.632413 2.545297 3.378555 2.130207 16 H 2.921890 2.545259 3.105759 2.705619 2.127271 11 12 13 14 15 11 C 0.000000 12 H 2.705924 0.000000 13 H 3.378488 1.801487 0.000000 14 H 2.121292 3.056514 2.437361 0.000000 15 H 1.075958 3.756957 4.251548 2.437526 0.000000 16 H 1.074231 2.556399 3.756713 3.056340 1.801377 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 0.976903 -1.206021 -0.257131 2 6 0 1.412335 0.000116 0.277552 3 6 0 0.976803 1.206498 -0.256471 4 1 0 0.822686 -1.277990 -1.317829 5 1 0 1.300522 -2.125572 0.198291 6 1 0 1.804328 -0.000142 1.279463 7 1 0 1.300746 2.125965 0.198877 8 1 0 0.822438 1.278675 -1.317121 9 6 0 -0.976420 -1.206332 0.257091 10 6 0 -1.412460 -0.000356 -0.277510 11 6 0 -0.977176 1.206131 0.256447 12 1 0 -0.821909 -1.278137 1.317731 13 1 0 -1.299767 -2.126047 -0.198203 14 1 0 -1.804719 -0.000731 -1.279306 15 1 0 -1.301447 2.125501 -0.198849 16 1 0 -0.822783 1.278261 1.317075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903467 4.0347551 2.4718809 ********************************************************************** 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 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03220 -0.95528 -0.87200 Alpha occ. eigenvalues -- -0.76463 -0.74764 -0.65470 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50794 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33719 -0.28099 Alpha virt. eigenvalues -- 0.14408 0.20689 0.28001 0.28799 0.30967 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34117 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41868 0.53026 0.53981 Alpha virt. eigenvalues -- 0.57306 0.57354 0.88001 0.88842 0.89378 Alpha virt. eigenvalues -- 0.93605 0.97945 0.98263 1.06951 1.07131 Alpha virt. eigenvalues -- 1.07489 1.09161 1.12137 1.14700 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28945 1.29577 1.31542 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40631 1.41960 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48844 1.61273 1.62737 1.67683 Alpha virt. eigenvalues -- 1.77732 1.95864 2.00062 2.28250 2.30826 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373392 0.438405 -0.112813 0.397080 0.387621 -0.042382 2 C 0.438405 5.303809 0.438503 -0.049673 -0.044493 0.407694 3 C -0.112813 0.438503 5.373234 0.000555 0.003386 -0.042380 4 H 0.397080 -0.049673 0.000555 0.474325 -0.024072 0.002272 5 H 0.387621 -0.044493 0.003386 -0.024072 0.471766 -0.002378 6 H -0.042382 0.407694 -0.042380 0.002272 -0.002378 0.468732 7 H 0.003383 -0.044468 0.387642 -0.000042 -0.000062 -0.002377 8 H 0.000557 -0.049717 0.397078 0.001852 -0.000042 0.002274 9 C 0.093328 -0.055908 -0.018445 -0.021018 -0.010582 0.000219 10 C -0.055881 -0.052710 -0.055817 -0.006392 0.001088 0.000010 11 C -0.018445 -0.055838 0.093231 0.000460 0.000187 0.000217 12 H -0.021038 -0.006402 0.000460 0.000960 -0.000564 0.000398 13 H -0.010579 0.001088 0.000187 -0.000563 -0.000295 -0.000016 14 H 0.000218 0.000010 0.000217 0.000398 -0.000016 0.000004 15 H 0.000187 0.001084 -0.010536 -0.000011 0.000000 -0.000016 16 H 0.000461 -0.006401 -0.021050 -0.000005 -0.000011 0.000398 7 8 9 10 11 12 1 C 0.003383 0.000557 0.093328 -0.055881 -0.018445 -0.021038 2 C -0.044468 -0.049717 -0.055908 -0.052710 -0.055838 -0.006402 3 C 0.387642 0.397078 -0.018445 -0.055817 0.093231 0.000460 4 H -0.000042 0.001852 -0.021018 -0.006392 0.000460 0.000960 5 H -0.000062 -0.000042 -0.010582 0.001088 0.000187 -0.000564 6 H -0.002377 0.002274 0.000219 0.000010 0.000217 0.000398 7 H 0.471759 -0.024089 0.000187 0.001084 -0.010537 -0.000011 8 H -0.024089 0.474418 0.000462 -0.006393 -0.021041 -0.000005 9 C 0.000187 0.000462 5.373382 0.438413 -0.112829 0.397085 10 C 0.001084 -0.006393 0.438413 5.303790 0.438497 -0.049684 11 C -0.010537 -0.021041 -0.112829 0.438497 5.373252 0.000558 12 H -0.000011 -0.000005 0.397085 -0.049684 0.000558 0.474347 13 H 0.000000 -0.000011 0.387622 -0.044482 0.003386 -0.024070 14 H -0.000016 0.000397 -0.042375 0.407695 -0.042378 0.002272 15 H -0.000291 -0.000565 0.003384 -0.044468 0.387645 -0.000042 16 H -0.000565 0.000962 0.000557 -0.049732 0.397086 0.001853 13 14 15 16 1 C -0.010579 0.000218 0.000187 0.000461 2 C 0.001088 0.000010 0.001084 -0.006401 3 C 0.000187 0.000217 -0.010536 -0.021050 4 H -0.000563 0.000398 -0.000011 -0.000005 5 H -0.000295 -0.000016 0.000000 -0.000011 6 H -0.000016 0.000004 -0.000016 0.000398 7 H 0.000000 -0.000016 -0.000291 -0.000565 8 H -0.000011 0.000397 -0.000565 0.000962 9 C 0.387622 -0.042375 0.003384 0.000557 10 C -0.044482 0.407695 -0.044468 -0.049732 11 C 0.003386 -0.042378 0.387645 0.397086 12 H -0.024070 0.002272 -0.000042 0.001853 13 H 0.471752 -0.002377 -0.000062 -0.000042 14 H -0.002377 0.468728 -0.002378 0.002274 15 H -0.000062 -0.002378 0.471754 -0.024087 16 H -0.000042 0.002274 -0.024087 0.474435 Mulliken atomic charges: 1 1 C -0.433495 2 C -0.224983 3 C -0.433453 4 H 0.223874 5 H 0.218467 6 H 0.207332 7 H 0.218404 8 H 0.223864 9 C -0.433481 10 C -0.225018 11 C -0.433450 12 H 0.223882 13 H 0.218464 14 H 0.207328 15 H 0.218400 16 H 0.223865 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008847 2 C -0.017651 3 C 0.008814 9 C 0.008865 10 C -0.017690 11 C 0.008816 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0014 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6406 ZZ= -36.8777 XY= -0.0016 XZ= 2.0277 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3243 ZZ= 2.0872 XY= -0.0016 XZ= 2.0277 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= -0.0027 ZZZ= 0.0000 XYY= 0.0006 XXY= 0.0047 XXZ= -0.0019 XZZ= 0.0011 YZZ= -0.0031 YYZ= -0.0007 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5501 YYYY= -308.2492 ZZZZ= -86.4921 XXXY= -0.0107 XXXZ= 13.2463 YYYX= -0.0023 YYYZ= 0.0016 ZZZX= 2.6580 ZZZY= 0.0006 XXYY= -111.4784 XXZZ= -73.4513 YYZZ= -68.8266 XXYZ= 0.0012 YYXZ= 4.0269 ZZXY= -0.0012 N-N= 2.317658528653D+02 E-N=-1.001872376707D+03 KE= 2.312266714078D+02 1|1|UNPC-CH-LAPTOP-04|FTS|RHF|3-21G|C6H10|LW507|16-Feb-2010|0||# opt=( calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Require d||0,1|C,3.7272367556,-1.9684889255,2.926879119|C,2.6067372012,-1.7896 560647,2.1251596935|C,1.3392881871,-1.7199118464,2.6899008295|H,3.6487 786913,-2.5945660299,3.7963125122|H,4.7002507113,-1.9823770673,2.46778 90568|H,2.7469749818,-1.3823086168,1.1393173138|H,0.4919291082,-1.5449 99115,2.0503003803|H,1.1181540996,-2.3310288017,3.5452678521|C,3.81179 00559,-0.211157414,3.9191148201|C,2.5446638637,-0.1414865756,4.4846607 201|C,1.4237153196,0.0369884034,3.6835268674|H,4.0325541621,0.39988580 55,3.0636167459|H,4.6593989141,-0.3864869515,4.5582866021|H,2.40507026 4,-0.5486301789,5.4706675979|H,0.450902692,0.0514132078,4.1429973728|H ,1.5020033026,0.6629075806,2.8140044366||Version=IA32W-G09RevA.02|Stat e=1-A|HF=-231.6193223|RMSD=3.776e-009|RMSF=3.702e-005|Dipole=0.0005366 ,-0.0001271,-0.0000303|Quadrupole=2.4502656,-2.8075525,0.3572869,-0.27 73908,-0.0763813,-2.7449407|PG=C01 [X(C6H10)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 13:54:51 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\lw507\My Documents\physical comp\Chair_ts_opt+freq.chk Charge = 0 Multiplicity = 1 C,0,3.7272367556,-1.9684889255,2.926879119 C,0,2.6067372012,-1.7896560647,2.1251596935 C,0,1.3392881871,-1.7199118464,2.6899008295 H,0,3.6487786913,-2.5945660299,3.7963125122 H,0,4.7002507113,-1.9823770673,2.4677890568 H,0,2.7469749818,-1.3823086168,1.1393173138 H,0,0.4919291082,-1.544999115,2.0503003803 H,0,1.1181540996,-2.3310288017,3.5452678521 C,0,3.8117900559,-0.211157414,3.9191148201 C,0,2.5446638637,-0.1414865756,4.4846607201 C,0,1.4237153196,0.0369884034,3.6835268674 H,0,4.0325541621,0.3998858055,3.0636167459 H,0,4.6593989141,-0.3864869515,4.5582866021 H,0,2.405070264,-0.5486301789,5.4706675979 H,0,0.450902692,0.0514132078,4.1429973728 H,0,1.5020033026,0.6629075806,2.8140044366 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(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0199 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6764 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.3919 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.4562 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6762 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.8788 calculate D2E/DX2 analytically ! ! R12 R(2,11) 2.6767 calculate D2E/DX2 analytically ! ! R13 R(2,12) 2.7763 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7767 calculate D2E/DX2 analytically ! ! R15 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R16 R(3,8) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(3,10) 2.6768 calculate D2E/DX2 analytically ! ! R18 R(3,11) 2.0202 calculate D2E/DX2 analytically ! ! R19 R(3,15) 2.4573 calculate D2E/DX2 analytically ! ! R20 R(3,16) 2.3916 calculate D2E/DX2 analytically ! ! R21 R(4,9) 2.3921 calculate D2E/DX2 analytically ! ! R22 R(4,10) 2.7768 calculate D2E/DX2 analytically ! ! R23 R(5,9) 2.4562 calculate D2E/DX2 analytically ! ! R24 R(6,11) 3.1998 calculate D2E/DX2 analytically ! ! R25 R(7,11) 2.4573 calculate D2E/DX2 analytically ! ! R26 R(8,10) 2.777 calculate D2E/DX2 analytically ! ! R27 R(8,11) 2.3916 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.3894 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R30 R(9,13) 1.076 calculate D2E/DX2 analytically ! ! R31 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R32 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R33 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R34 R(11,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8907 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.9978 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 113.8187 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5074 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.1887 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.189 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.011 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.8747 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 113.8089 calculate D2E/DX2 analytically ! ! A10 A(10,9,12) 118.8864 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 119.0007 calculate D2E/DX2 analytically ! ! A12 A(12,9,13) 113.8208 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 120.5022 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 118.1916 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 118.1909 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 119.0103 calculate D2E/DX2 analytically ! ! A17 A(10,11,16) 118.8687 calculate D2E/DX2 analytically ! ! A18 A(15,11,16) 113.812 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 35.8256 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -164.481 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -177.7445 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -18.0511 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) 177.7853 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -35.811 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) 18.092 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 164.4956 calculate D2E/DX2 analytically ! ! D9 D(12,9,10,11) 35.8253 calculate D2E/DX2 analytically ! ! D10 D(12,9,10,14) -164.4821 calculate D2E/DX2 analytically ! ! D11 D(13,9,10,11) -177.7429 calculate D2E/DX2 analytically ! ! D12 D(13,9,10,14) -18.0503 calculate D2E/DX2 analytically ! ! D13 D(9,10,11,15) 177.7779 calculate D2E/DX2 analytically ! ! D14 D(9,10,11,16) -35.824 calculate D2E/DX2 analytically ! ! D15 D(14,10,11,15) 18.0852 calculate D2E/DX2 analytically ! ! D16 D(14,10,11,16) 164.4833 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 3.727237 -1.968489 2.926879 2 6 0 2.606737 -1.789656 2.125160 3 6 0 1.339288 -1.719912 2.689901 4 1 0 3.648779 -2.594566 3.796313 5 1 0 4.700251 -1.982377 2.467789 6 1 0 2.746975 -1.382309 1.139317 7 1 0 0.491929 -1.544999 2.050300 8 1 0 1.118154 -2.331029 3.545268 9 6 0 3.811790 -0.211157 3.919115 10 6 0 2.544664 -0.141487 4.484661 11 6 0 1.423715 0.036988 3.683527 12 1 0 4.032554 0.399886 3.063617 13 1 0 4.659399 -0.386487 4.558287 14 1 0 2.405070 -0.548630 5.470668 15 1 0 0.450903 0.051413 4.142997 16 1 0 1.502003 0.662908 2.814004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389336 0.000000 3 C 2.412519 1.389325 0.000000 4 H 1.074264 2.127553 2.706088 0.000000 5 H 1.075971 2.130102 3.378504 1.801484 0.000000 6 H 2.121296 1.075864 2.121289 3.056541 2.437254 7 H 3.378602 2.130229 1.075965 3.757106 4.251537 8 H 2.705763 2.127363 1.074252 2.556665 3.756852 9 C 2.019875 2.676207 3.146518 2.392131 2.456202 10 C 2.676397 2.878812 2.676849 2.776777 3.478966 11 C 3.146532 2.676692 2.020178 3.448000 4.036278 12 H 2.391885 2.776283 3.447737 3.106585 2.544800 13 H 2.456247 3.478852 4.036338 2.545107 2.630345 14 H 3.199216 3.573967 3.200071 2.921665 4.042371 15 H 4.036498 3.479774 2.457297 4.165070 4.999958 16 H 3.447992 2.776691 2.391591 4.023022 4.164875 6 7 8 9 10 6 H 0.000000 7 H 2.437538 0.000000 8 H 3.056424 1.801368 0.000000 9 C 3.198859 4.036468 3.448085 0.000000 10 C 3.573778 3.479896 2.776956 1.389354 0.000000 11 C 3.199753 2.457303 2.391650 2.412463 1.389314 12 H 2.920935 4.164782 4.022886 1.074238 2.127503 13 H 4.042076 4.999995 4.165077 1.075975 2.130153 14 H 4.424083 4.043732 2.922373 2.121336 1.075854 15 H 4.043464 2.632413 2.545297 3.378555 2.130207 16 H 2.921890 2.545259 3.105759 2.705619 2.127271 11 12 13 14 15 11 C 0.000000 12 H 2.705924 0.000000 13 H 3.378488 1.801487 0.000000 14 H 2.121292 3.056514 2.437361 0.000000 15 H 1.075958 3.756957 4.251548 2.437526 0.000000 16 H 1.074231 2.556399 3.756713 3.056340 1.801377 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 0.976903 -1.206021 -0.257131 2 6 0 1.412335 0.000116 0.277552 3 6 0 0.976803 1.206498 -0.256471 4 1 0 0.822686 -1.277990 -1.317829 5 1 0 1.300522 -2.125572 0.198291 6 1 0 1.804328 -0.000142 1.279463 7 1 0 1.300746 2.125965 0.198877 8 1 0 0.822438 1.278675 -1.317121 9 6 0 -0.976420 -1.206332 0.257091 10 6 0 -1.412460 -0.000356 -0.277510 11 6 0 -0.977176 1.206131 0.256447 12 1 0 -0.821909 -1.278137 1.317731 13 1 0 -1.299767 -2.126047 -0.198203 14 1 0 -1.804719 -0.000731 -1.279306 15 1 0 -1.301447 2.125501 -0.198849 16 1 0 -0.822783 1.278261 1.317075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903467 4.0347551 2.4718809 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 231.7658528653 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\lw507\My Documents\physical comp\Chair_ts_opt+freq.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) = -231.619322290 A.U. after 1 cycles Convg = 0.9264D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=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= 6.49D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.07D-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= 4.72D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.37D-10 7.21D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-10 3.01D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.60D-12 5.35D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.80D-14 8.55D-08. Inverted reduced A of dimension 31 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= 3.77D-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 9.27D-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 5.58D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.89D-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 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03220 -0.95528 -0.87200 Alpha occ. eigenvalues -- -0.76463 -0.74764 -0.65470 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50794 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33719 -0.28099 Alpha virt. eigenvalues -- 0.14408 0.20689 0.28001 0.28799 0.30967 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34117 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41868 0.53026 0.53981 Alpha virt. eigenvalues -- 0.57306 0.57354 0.88001 0.88842 0.89378 Alpha virt. eigenvalues -- 0.93605 0.97945 0.98263 1.06951 1.07131 Alpha virt. eigenvalues -- 1.07489 1.09161 1.12137 1.14700 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28945 1.29577 1.31542 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40631 1.41960 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48844 1.61273 1.62737 1.67683 Alpha virt. eigenvalues -- 1.77732 1.95864 2.00062 2.28250 2.30826 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373392 0.438405 -0.112813 0.397080 0.387621 -0.042382 2 C 0.438405 5.303809 0.438503 -0.049673 -0.044493 0.407694 3 C -0.112813 0.438503 5.373234 0.000555 0.003386 -0.042380 4 H 0.397080 -0.049673 0.000555 0.474325 -0.024072 0.002272 5 H 0.387621 -0.044493 0.003386 -0.024072 0.471766 -0.002378 6 H -0.042382 0.407694 -0.042380 0.002272 -0.002378 0.468732 7 H 0.003383 -0.044468 0.387642 -0.000042 -0.000062 -0.002377 8 H 0.000557 -0.049717 0.397078 0.001852 -0.000042 0.002274 9 C 0.093328 -0.055908 -0.018445 -0.021018 -0.010582 0.000219 10 C -0.055881 -0.052710 -0.055817 -0.006392 0.001088 0.000010 11 C -0.018445 -0.055838 0.093231 0.000460 0.000187 0.000217 12 H -0.021038 -0.006402 0.000460 0.000960 -0.000564 0.000398 13 H -0.010579 0.001088 0.000187 -0.000563 -0.000295 -0.000016 14 H 0.000218 0.000010 0.000217 0.000398 -0.000016 0.000004 15 H 0.000187 0.001084 -0.010536 -0.000011 0.000000 -0.000016 16 H 0.000461 -0.006401 -0.021050 -0.000005 -0.000011 0.000398 7 8 9 10 11 12 1 C 0.003383 0.000557 0.093328 -0.055881 -0.018445 -0.021038 2 C -0.044468 -0.049717 -0.055908 -0.052710 -0.055838 -0.006402 3 C 0.387642 0.397078 -0.018445 -0.055817 0.093231 0.000460 4 H -0.000042 0.001852 -0.021018 -0.006392 0.000460 0.000960 5 H -0.000062 -0.000042 -0.010582 0.001088 0.000187 -0.000564 6 H -0.002377 0.002274 0.000219 0.000010 0.000217 0.000398 7 H 0.471759 -0.024089 0.000187 0.001084 -0.010537 -0.000011 8 H -0.024089 0.474418 0.000462 -0.006393 -0.021041 -0.000005 9 C 0.000187 0.000462 5.373382 0.438413 -0.112829 0.397085 10 C 0.001084 -0.006393 0.438413 5.303790 0.438497 -0.049684 11 C -0.010537 -0.021041 -0.112829 0.438497 5.373252 0.000558 12 H -0.000011 -0.000005 0.397085 -0.049684 0.000558 0.474347 13 H 0.000000 -0.000011 0.387622 -0.044482 0.003386 -0.024070 14 H -0.000016 0.000397 -0.042375 0.407695 -0.042378 0.002272 15 H -0.000291 -0.000565 0.003384 -0.044468 0.387645 -0.000042 16 H -0.000565 0.000962 0.000557 -0.049732 0.397086 0.001853 13 14 15 16 1 C -0.010579 0.000218 0.000187 0.000461 2 C 0.001088 0.000010 0.001084 -0.006401 3 C 0.000187 0.000217 -0.010536 -0.021050 4 H -0.000563 0.000398 -0.000011 -0.000005 5 H -0.000295 -0.000016 0.000000 -0.000011 6 H -0.000016 0.000004 -0.000016 0.000398 7 H 0.000000 -0.000016 -0.000291 -0.000565 8 H -0.000011 0.000397 -0.000565 0.000962 9 C 0.387622 -0.042375 0.003384 0.000557 10 C -0.044482 0.407695 -0.044468 -0.049732 11 C 0.003386 -0.042378 0.387645 0.397086 12 H -0.024070 0.002272 -0.000042 0.001853 13 H 0.471752 -0.002377 -0.000062 -0.000042 14 H -0.002377 0.468728 -0.002378 0.002274 15 H -0.000062 -0.002378 0.471754 -0.024087 16 H -0.000042 0.002274 -0.024087 0.474435 Mulliken atomic charges: 1 1 C -0.433495 2 C -0.224983 3 C -0.433453 4 H 0.223874 5 H 0.218467 6 H 0.207331 7 H 0.218404 8 H 0.223864 9 C -0.433481 10 C -0.225018 11 C -0.433450 12 H 0.223882 13 H 0.218464 14 H 0.207328 15 H 0.218400 16 H 0.223865 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008847 2 C -0.017651 3 C 0.008814 9 C 0.008865 10 C -0.017690 11 C 0.008816 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084206 2 C -0.212525 3 C 0.084164 4 H -0.009700 5 H 0.018057 6 H 0.027448 7 H 0.018047 8 H -0.009726 9 C 0.084272 10 C -0.212580 11 C 0.084239 12 H -0.009713 13 H 0.018060 14 H 0.027454 15 H 0.018043 16 H -0.009745 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092563 2 C -0.185078 3 C 0.092485 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092619 10 C -0.185126 11 C 0.092537 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0014 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6406 ZZ= -36.8777 XY= -0.0016 XZ= 2.0277 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3243 ZZ= 2.0872 XY= -0.0016 XZ= 2.0277 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= -0.0027 ZZZ= 0.0000 XYY= 0.0006 XXY= 0.0047 XXZ= -0.0019 XZZ= 0.0011 YZZ= -0.0031 YYZ= -0.0007 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5501 YYYY= -308.2492 ZZZZ= -86.4921 XXXY= -0.0107 XXXZ= 13.2463 YYYX= -0.0023 YYYZ= 0.0016 ZZZX= 2.6580 ZZZY= 0.0006 XXYY= -111.4784 XXZZ= -73.4513 YYZZ= -68.8266 XXYZ= 0.0012 YYXZ= 4.0269 ZZXY= -0.0012 N-N= 2.317658528653D+02 E-N=-1.001872376768D+03 KE= 2.312266714323D+02 Exact polarizability: 64.162 -0.001 70.936 5.811 0.001 49.758 Approx polarizability: 63.875 -0.001 69.184 7.405 0.001 45.872 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 --- -818.0523 -4.1918 -1.0762 -0.0002 -0.0001 0.0007 Low frequencies --- 5.8938 209.5825 396.2478 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0536291 2.5559742 0.4529782 Diagonal vibrational hyperpolarizability: 0.0040388 -0.0576335 0.0002067 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 -- -818.0523 209.5825 396.2478 Red. masses -- 9.8825 2.2187 6.7678 Frc consts -- 3.8965 0.0574 0.6261 IR Inten -- 5.8777 1.5746 0.0000 Raman Activ -- 0.0001 0.0000 16.8676 Depolar (P) -- 0.3016 0.5875 0.3852 Depolar (U) -- 0.4634 0.7402 0.5562 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 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.03 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 13 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.24 -0.01 0.02 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.3052 422.0406 497.0091 Red. masses -- 4.3768 1.9980 1.8037 Frc consts -- 0.4534 0.2097 0.2625 IR Inten -- 0.0001 6.3521 0.0000 Raman Activ -- 17.2062 0.0001 3.8789 Depolar (P) -- 0.7500 0.7224 0.5419 Depolar (U) -- 0.8571 0.8388 0.7029 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 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 5 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 13 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 7 8 9 A A A Frequencies -- 528.1497 574.9937 876.2249 Red. masses -- 1.5772 2.6376 1.6023 Frc consts -- 0.2592 0.5138 0.7248 IR Inten -- 1.2943 0.0000 171.2290 Raman Activ -- 0.0000 36.2499 0.0487 Depolar (P) -- 0.6997 0.7495 0.7216 Depolar (U) -- 0.8233 0.8568 0.8383 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 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 5 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.34 -0.03 0.10 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.30 0.00 0.16 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.34 0.03 0.10 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 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 0.16 0.00 -0.02 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.15 0.04 -0.03 13 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.38 0.03 0.12 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.36 0.00 0.19 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.38 -0.03 0.13 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.03 10 11 12 A A A Frequencies -- 876.6396 905.3494 909.7156 Red. masses -- 1.3922 1.1817 1.1449 Frc consts -- 0.6304 0.5707 0.5582 IR Inten -- 0.8604 30.1993 0.0022 Raman Activ -- 9.7014 0.0001 0.7400 Depolar (P) -- 0.7222 0.4943 0.7500 Depolar (U) -- 0.8387 0.6616 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 -0.12 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 4 1 -0.15 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 5 1 0.33 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 6 1 0.44 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 0.33 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 8 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 0.00 -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 6 0.00 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 0.13 0.05 -0.03 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 1 -0.28 -0.02 0.15 0.42 -0.02 -0.17 -0.21 -0.11 0.26 14 1 -0.39 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 -0.28 0.02 0.15 -0.42 -0.02 0.17 0.21 -0.11 -0.25 16 1 0.13 -0.05 -0.03 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.2096 1087.0261 1097.0928 Red. masses -- 1.2975 1.9480 1.2738 Frc consts -- 0.7941 1.3562 0.9033 IR Inten -- 3.4641 0.0001 38.2826 Raman Activ -- 0.0000 36.5215 0.0001 Depolar (P) -- 0.7388 0.1281 0.1510 Depolar (U) -- 0.8498 0.2271 0.2624 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 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 5 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 7 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 -0.03 0.09 0.01 0.24 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 12 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 13 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 15 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4442 1135.2154 1137.4504 Red. masses -- 1.0523 1.7026 1.0262 Frc consts -- 0.7604 1.2928 0.7823 IR Inten -- 0.0000 4.3199 2.7803 Raman Activ -- 3.5657 0.0000 0.0001 Depolar (P) -- 0.7500 0.6604 0.7311 Depolar (U) -- 0.8571 0.7954 0.8447 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 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 5 1 -0.26 -0.16 -0.10 0.31 0.27 0.09 0.24 0.12 0.06 6 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 7 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.05 8 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 9 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 11 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 13 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 14 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 15 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.05 16 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9177 1222.0860 1247.5084 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0052 1.0303 1.1306 IR Inten -- 0.0000 0.0001 0.0000 Raman Activ -- 21.0016 12.6700 7.6986 Depolar (P) -- 0.6652 0.0871 0.7500 Depolar (U) -- 0.7989 0.1602 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 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 4 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 5 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 12 1 -0.16 0.00 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 13 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 -0.20 0.00 0.03 0.02 0.01 0.34 0.06 -0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.3177 1367.7576 1391.4274 Red. masses -- 1.3420 1.4596 1.8712 Frc consts -- 1.2699 1.6088 2.1344 IR Inten -- 6.2347 2.9363 0.0000 Raman Activ -- 0.0001 0.0001 23.8893 Depolar (P) -- 0.7427 0.1398 0.2112 Depolar (U) -- 0.8524 0.2453 0.3487 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 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 -0.40 0.08 0.07 0.20 -0.19 0.02 0.19 -0.39 0.03 13 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8062 1414.3100 1575.1738 Red. masses -- 1.3659 1.9615 1.4008 Frc consts -- 1.6041 2.3117 2.0478 IR Inten -- 0.0002 1.1676 4.8947 Raman Activ -- 26.1001 0.0035 0.0000 Depolar (P) -- 0.7500 0.7486 0.5433 Depolar (U) -- 0.8571 0.8562 0.7041 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 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 6 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 14 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9283 1677.6484 1679.4098 Red. masses -- 1.2444 1.4315 1.2230 Frc consts -- 1.8908 2.3738 2.0323 IR Inten -- 0.0000 0.2004 11.5229 Raman Activ -- 18.2863 0.0020 0.0016 Depolar (P) -- 0.7500 0.7460 0.7463 Depolar (U) -- 0.8571 0.8545 0.8547 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 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 4 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.32 0.05 5 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 6 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 8 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.32 0.05 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 6 0.00 0.00 0.02 -0.01 0.07 0.02 0.01 0.06 0.03 12 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 13 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6627 1731.8295 3299.2993 Red. masses -- 1.2184 2.5141 1.0604 Frc consts -- 2.0277 4.4426 6.8010 IR Inten -- 0.0010 0.0000 18.8092 Raman Activ -- 18.7616 3.3096 0.6735 Depolar (P) -- 0.7471 0.7500 0.7405 Depolar (U) -- 0.8552 0.8571 0.8509 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 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.29 5 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.12 -0.36 0.19 6 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 7 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.10 0.28 0.15 8 1 -0.08 -0.33 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.22 9 6 0.01 -0.05 0.03 0.02 -0.11 0.03 -0.01 -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 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.05 0.01 -0.29 13 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 0.12 0.35 0.18 14 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.09 -0.28 0.14 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.21 34 35 36 A A A Frequencies -- 3299.8063 3304.0786 3306.1612 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7931 6.8404 6.8078 IR Inten -- 0.2661 0.0260 42.0596 Raman Activ -- 47.8433 147.7226 0.0820 Depolar (P) -- 0.7500 0.2722 0.3475 Depolar (U) -- 0.8571 0.4279 0.5158 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 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.05 0.01 0.29 0.04 0.01 0.24 -0.05 -0.01 -0.33 5 1 -0.10 0.28 -0.15 -0.10 0.30 -0.15 0.11 -0.30 0.16 6 1 -0.01 0.00 -0.03 0.14 0.00 0.36 0.00 0.00 0.01 7 1 0.12 0.36 0.19 -0.10 -0.28 -0.15 -0.11 -0.31 -0.16 8 1 -0.06 0.02 -0.35 0.04 -0.01 0.22 0.06 -0.02 0.34 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 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.05 -0.01 0.29 -0.04 0.01 -0.24 0.05 -0.02 0.33 13 1 -0.09 -0.28 -0.15 0.11 0.30 0.16 -0.11 -0.30 -0.16 14 1 -0.01 0.00 -0.03 -0.14 0.00 -0.36 0.00 0.00 -0.01 15 1 0.12 -0.35 0.18 0.10 -0.29 0.15 0.11 -0.32 0.17 16 1 -0.06 -0.01 -0.35 -0.04 -0.01 -0.22 -0.06 -0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8152 3319.4163 3372.5620 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0501 7.0340 7.4696 IR Inten -- 26.5547 0.0150 6.3122 Raman Activ -- 0.1751 320.8225 0.0160 Depolar (P) -- 0.1395 0.1406 0.7380 Depolar (U) -- 0.2449 0.2465 0.8493 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 0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 4 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 5 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 6 1 0.24 0.00 0.59 -0.20 0.00 -0.50 0.00 0.00 0.00 7 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 10 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 12 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.36 13 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 14 1 0.23 0.00 0.56 0.21 0.00 0.53 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 16 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.35 40 41 42 A A A Frequencies -- 3378.1801 3378.5511 3383.0537 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4892 7.4999 IR Inten -- 0.0080 0.0025 43.2044 Raman Activ -- 125.0778 93.4048 0.0276 Depolar (P) -- 0.6419 0.7500 0.6967 Depolar (U) -- 0.7819 0.8571 0.8212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.06 0.03 0.34 0.06 0.03 0.38 -0.05 -0.03 -0.35 5 1 0.09 -0.28 0.14 0.10 -0.28 0.13 -0.09 0.26 -0.13 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.10 0.29 0.14 -0.09 -0.27 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.36 -0.05 0.03 -0.36 -0.06 0.03 -0.36 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 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 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 12 1 -0.06 0.03 -0.35 0.06 -0.03 0.38 -0.06 0.03 -0.36 13 1 -0.09 -0.28 -0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.07 0.00 -0.16 15 1 -0.09 0.28 -0.13 -0.10 0.28 -0.14 -0.09 0.28 -0.13 16 1 -0.06 -0.03 -0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.37 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.16011 447.29882 730.10849 X 0.99990 -0.00012 0.01384 Y 0.00012 1.00000 0.00000 Z -0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19364 0.11863 Rotational constants (GHZ): 4.59035 4.03476 2.47188 1 imaginary frequencies ignored. Zero-point vibrational energy 400715.5 (Joules/Mol) 95.77331 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 570.11 603.29 607.22 715.08 (Kelvin) 759.89 827.29 1260.69 1261.29 1302.59 1308.88 1466.41 1563.99 1578.47 1593.36 1633.32 1636.54 1676.05 1758.31 1794.88 1823.39 1967.90 2001.95 2031.27 2034.87 2266.32 2310.57 2413.76 2416.29 2418.10 2491.71 4746.95 4747.68 4753.83 4756.82 4772.15 4775.89 4852.36 4860.44 4860.98 4867.45 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.885 7.777 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 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 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811470D-57 -57.090727 -131.456258 Total V=0 0.129274D+14 13.111511 30.190369 Vib (Bot) 0.216447D-69 -69.664648 -160.408781 Vib (Bot) 1 0.947834D+00 -0.023268 -0.053576 Vib (Bot) 2 0.451042D+00 -0.345783 -0.796194 Vib (Bot) 3 0.418985D+00 -0.377801 -0.869920 Vib (Bot) 4 0.415399D+00 -0.381535 -0.878516 Vib (Bot) 5 0.331561D+00 -0.479436 -1.103943 Vib (Bot) 6 0.303331D+00 -0.518083 -1.192929 Vib (Bot) 7 0.266343D+00 -0.574559 -1.322971 Vib (V=0) 0.344818D+01 0.537590 1.237846 Vib (V=0) 1 0.157163D+01 0.196350 0.452113 Vib (V=0) 2 0.117338D+01 0.069438 0.159888 Vib (V=0) 3 0.115234D+01 0.061581 0.141795 Vib (V=0) 4 0.115004D+01 0.060714 0.139800 Vib (V=0) 5 0.109994D+01 0.041371 0.095259 Vib (V=0) 6 0.108482D+01 0.035356 0.081411 Vib (V=0) 7 0.106651D+01 0.027967 0.064396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128270D+06 5.108124 11.761890 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023373 0.000061343 -0.000029039 2 6 -0.000063580 -0.000046953 0.000010004 3 6 0.000076982 -0.000095408 0.000046822 4 1 -0.000021289 0.000012469 -0.000021139 5 1 0.000015215 -0.000042424 -0.000016924 6 1 0.000002777 0.000001362 0.000012923 7 1 -0.000006163 0.000035981 -0.000015579 8 1 0.000011811 -0.000023363 -0.000018583 9 6 -0.000044401 -0.000059002 0.000042098 10 6 -0.000026300 0.000024174 -0.000028968 11 6 0.000090944 0.000087222 -0.000021566 12 1 -0.000013965 0.000012291 0.000010480 13 1 0.000016278 0.000041649 0.000019231 14 1 0.000007046 -0.000009374 -0.000008016 15 1 -0.000022586 -0.000027380 0.000012544 16 1 0.000000603 0.000027414 0.000005712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095408 RMS 0.000037022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060183 RMS 0.000022322 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 --- -0.04662 0.00801 0.00980 0.01228 0.01371 Eigenvalues --- 0.01613 0.01781 0.02326 0.02622 0.03168 Eigenvalues --- 0.03307 0.03373 0.03775 0.04090 0.04511 Eigenvalues --- 0.04674 0.07941 0.08869 0.11490 0.12064 Eigenvalues --- 0.12436 0.12509 0.12606 0.13474 0.15389 Eigenvalues --- 0.16004 0.18166 0.19488 0.31760 0.33563 Eigenvalues --- 0.35505 0.35785 0.36307 0.36473 0.37522 Eigenvalues --- 0.38766 0.39200 0.39693 0.40147 0.47929 Eigenvalues --- 0.48792 0.511341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R18 R23 R7 R19 1 0.37968 -0.37237 0.20392 0.19505 -0.18905 R25 D4 D5 D3 D11 1 -0.18762 0.17858 0.16616 0.16380 0.16378 Angle between quadratic step and forces= 59.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046818 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62546 -0.00005 0.00000 -0.00013 -0.00013 2.62534 R2 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R3 2.03329 0.00000 0.00000 0.00004 0.00004 2.03333 R4 3.81701 0.00000 0.00000 0.00105 0.00105 3.81806 R5 5.05766 0.00000 0.00000 0.00069 0.00069 5.05834 R6 4.52001 -0.00001 0.00000 0.00069 0.00069 4.52070 R7 4.64163 0.00003 0.00000 0.00167 0.00167 4.64331 R8 2.62544 -0.00006 0.00000 -0.00011 -0.00011 2.62534 R9 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R10 5.05730 0.00001 0.00000 0.00104 0.00104 5.05834 R11 5.44017 0.00003 0.00000 0.00038 0.00038 5.44054 R12 5.05821 -0.00001 0.00000 0.00013 0.00013 5.05834 R13 5.24642 0.00001 0.00000 0.00111 0.00111 5.24753 R14 5.24719 -0.00001 0.00000 0.00034 0.00034 5.24753 R15 2.03328 0.00003 0.00000 0.00005 0.00005 2.03333 R16 2.03004 -0.00002 0.00000 -0.00002 -0.00002 2.03002 R17 5.05851 -0.00002 0.00000 -0.00017 -0.00017 5.05834 R18 3.81758 0.00003 0.00000 0.00048 0.00048 3.81806 R19 4.64362 0.00000 0.00000 -0.00031 -0.00031 4.64331 R20 4.51945 0.00004 0.00000 0.00125 0.00125 4.52070 R21 4.52047 -0.00001 0.00000 0.00023 0.00023 4.52070 R22 5.24735 -0.00001 0.00000 0.00018 0.00018 5.24753 R23 4.64155 0.00003 0.00000 0.00176 0.00176 4.64331 R24 6.04666 -0.00002 0.00000 -0.00046 -0.00046 6.04620 R25 4.64363 -0.00001 0.00000 -0.00032 -0.00032 4.64331 R26 5.24769 -0.00003 0.00000 -0.00016 -0.00016 5.24753 R27 4.51956 0.00005 0.00000 0.00114 0.00114 4.52070 R28 2.62550 -0.00005 0.00000 -0.00016 -0.00016 2.62534 R29 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R30 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R31 2.62542 -0.00004 0.00000 -0.00009 -0.00009 2.62534 R32 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R33 2.03327 0.00003 0.00000 0.00006 0.00006 2.03333 R34 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03002 A1 2.07503 -0.00004 0.00000 -0.00029 -0.00029 2.07474 A2 2.07690 0.00002 0.00000 0.00017 0.00017 2.07707 A3 1.98651 0.00001 0.00000 0.00000 0.00000 1.98651 A4 2.10325 -0.00002 0.00000 -0.00011 -0.00011 2.10314 A5 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A6 2.06279 0.00002 0.00000 0.00004 0.00004 2.06283 A7 2.07713 -0.00001 0.00000 -0.00006 -0.00006 2.07707 A8 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A9 1.98634 0.00001 0.00000 0.00017 0.00017 1.98651 A10 2.07496 -0.00004 0.00000 -0.00021 -0.00021 2.07474 A11 2.07695 0.00001 0.00000 0.00012 0.00012 2.07707 A12 1.98655 0.00001 0.00000 -0.00004 -0.00004 1.98651 A13 2.10316 -0.00002 0.00000 -0.00002 -0.00002 2.10314 A14 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 A15 2.06282 0.00002 0.00000 0.00001 0.00001 2.06283 A16 2.07712 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A17 2.07465 0.00002 0.00000 0.00009 0.00009 2.07474 A18 1.98639 0.00000 0.00000 0.00012 0.00012 1.98651 D1 0.62527 0.00002 0.00000 -0.00024 -0.00024 0.62503 D2 -2.87073 0.00001 0.00000 -0.00030 -0.00030 -2.87103 D3 -3.10223 -0.00002 0.00000 -0.00046 -0.00046 -3.10268 D4 -0.31505 -0.00002 0.00000 -0.00051 -0.00051 -0.31556 D5 3.10294 -0.00003 0.00000 -0.00026 -0.00026 3.10268 D6 -0.62502 -0.00002 0.00000 -0.00001 -0.00001 -0.62503 D7 0.31576 -0.00001 0.00000 -0.00020 -0.00020 0.31556 D8 2.87099 -0.00001 0.00000 0.00004 0.00004 2.87103 D9 0.62527 0.00002 0.00000 -0.00024 -0.00024 0.62503 D10 -2.87075 0.00000 0.00000 -0.00028 -0.00028 -2.87103 D11 -3.10220 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D12 -0.31504 -0.00003 0.00000 -0.00053 -0.00053 -0.31556 D13 3.10281 -0.00003 0.00000 -0.00013 -0.00013 3.10268 D14 -0.62525 -0.00001 0.00000 0.00021 0.00021 -0.62503 D15 0.31565 -0.00001 0.00000 -0.00008 -0.00008 0.31556 D16 2.87077 0.00001 0.00000 0.00026 0.00026 2.87103 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001087 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-1.878434D-07 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(1,4) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,5) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0199 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6764 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3919 -DE/DX = 0.0 ! ! R7 R(1,13) 2.4562 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = -0.0001 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6762 -DE/DX = 0.0 ! ! R11 R(2,10) 2.8788 -DE/DX = 0.0 ! ! R12 R(2,11) 2.6767 -DE/DX = 0.0 ! ! R13 R(2,12) 2.7763 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7767 -DE/DX = 0.0 ! ! R15 R(3,7) 1.076 -DE/DX = 0.0 ! ! R16 R(3,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(3,10) 2.6768 -DE/DX = 0.0 ! ! R18 R(3,11) 2.0202 -DE/DX = 0.0 ! ! R19 R(3,15) 2.4573 -DE/DX = 0.0 ! ! R20 R(3,16) 2.3916 -DE/DX = 0.0 ! ! R21 R(4,9) 2.3921 -DE/DX = 0.0 ! ! R22 R(4,10) 2.7768 -DE/DX = 0.0 ! ! R23 R(5,9) 2.4562 -DE/DX = 0.0 ! ! R24 R(6,11) 3.1998 -DE/DX = 0.0 ! ! R25 R(7,11) 2.4573 -DE/DX = 0.0 ! ! R26 R(8,10) 2.777 -DE/DX = 0.0 ! ! R27 R(8,11) 2.3916 -DE/DX = 0.0 ! ! R28 R(9,10) 1.3894 -DE/DX = -0.0001 ! ! R29 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R30 R(9,13) 1.076 -DE/DX = 0.0 ! ! R31 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R32 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R33 R(11,15) 1.076 -DE/DX = 0.0 ! ! R34 R(11,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8907 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9978 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.8187 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5074 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1887 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.189 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.011 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.8747 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.8089 -DE/DX = 0.0 ! ! A10 A(10,9,12) 118.8864 -DE/DX = 0.0 ! ! A11 A(10,9,13) 119.0007 -DE/DX = 0.0 ! ! A12 A(12,9,13) 113.8208 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.5022 -DE/DX = 0.0 ! ! A14 A(9,10,14) 118.1916 -DE/DX = 0.0 ! ! A15 A(11,10,14) 118.1909 -DE/DX = 0.0 ! ! A16 A(10,11,15) 119.0103 -DE/DX = 0.0 ! ! A17 A(10,11,16) 118.8687 -DE/DX = 0.0 ! ! A18 A(15,11,16) 113.812 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 35.8256 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -164.481 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -177.7445 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -18.0511 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) 177.7853 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -35.811 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 18.092 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 164.4956 -DE/DX = 0.0 ! ! D9 D(12,9,10,11) 35.8253 -DE/DX = 0.0 ! ! D10 D(12,9,10,14) -164.4821 -DE/DX = 0.0 ! ! D11 D(13,9,10,11) -177.7429 -DE/DX = 0.0 ! ! D12 D(13,9,10,14) -18.0503 -DE/DX = 0.0 ! ! D13 D(9,10,11,15) 177.7779 -DE/DX = 0.0 ! ! D14 D(9,10,11,16) -35.824 -DE/DX = 0.0 ! ! D15 D(14,10,11,15) 18.0852 -DE/DX = 0.0 ! ! D16 D(14,10,11,16) 164.4833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-04|Freq|RHF|3-21G|C6H10|LW507|16-Feb-2010|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,3.7272367556,-1.9684889255,2.926879119|C,2.6067372012,- 1.7896560647,2.1251596935|C,1.3392881871,-1.7199118464,2.6899008295|H, 3.6487786913,-2.5945660299,3.7963125122|H,4.7002507113,-1.9823770673,2 .4677890568|H,2.7469749818,-1.3823086168,1.1393173138|H,0.4919291082,- 1.544999115,2.0503003803|H,1.1181540996,-2.3310288017,3.5452678521|C,3 .8117900559,-0.211157414,3.9191148201|C,2.5446638637,-0.1414865756,4.4 846607201|C,1.4237153196,0.0369884034,3.6835268674|H,4.0325541621,0.39 98858055,3.0636167459|H,4.6593989141,-0.3864869515,4.5582866021|H,2.40 5070264,-0.5486301789,5.4706675979|H,0.450902692,0.0514132078,4.142997 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Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 16 13:55:24 2010.