Entering Link 1 = C:\G09W\l1.exe PID= 4804. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 17-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\mc608\Chemistry\Year 3\Term 2\Labs\Computational\Modul e 3\Chair Boat TS\Chair_TS_HF.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Chair TS HF ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06508 -1.54868 -1.79745 H -0.08298 -2.61666 -1.67064 C 1.17307 -0.92781 -1.89533 H 2.08529 -1.48922 -1.84681 H 1.25226 0.13563 -2.02281 C -1.28162 -0.88154 -1.85251 H -1.32507 0.18422 -1.97785 H -2.2121 -1.40819 -1.77184 C 0.00925 1.26705 0.04435 H 0.03809 2.33933 -0.03562 C -1.23295 0.65908 0.16832 H -2.13769 1.23429 0.18443 H -1.32291 -0.40786 0.25182 C 1.21666 0.58186 0.01683 H 1.24907 -0.48895 0.09277 H 2.1508 1.09908 -0.08076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.5344 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.4367 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.0374 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.0882 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(6,11) 2.5416 calculate D2E/DX2 analytically ! ! R13 R(6,13) 2.1574 calculate D2E/DX2 analytically ! ! R14 R(7,11) 2.2 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R17 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.6254 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 106.4377 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A8 A(1,3,14) 103.7484 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 105.8825 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 92.1138 calculate D2E/DX2 analytically ! ! A12 A(5,3,15) 84.2485 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A15 A(1,6,11) 104.0596 calculate D2E/DX2 analytically ! ! A16 A(1,6,13) 94.7946 calculate D2E/DX2 analytically ! ! A17 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A18 A(7,6,13) 83.9833 calculate D2E/DX2 analytically ! ! A19 A(8,6,11) 104.7459 calculate D2E/DX2 analytically ! ! A20 A(8,6,13) 91.0226 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A22 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A23 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A24 A(6,11,9) 102.2137 calculate D2E/DX2 analytically ! ! A25 A(6,11,12) 108.7223 calculate D2E/DX2 analytically ! ! A26 A(7,11,9) 92.572 calculate D2E/DX2 analytically ! ! A27 A(7,11,12) 95.4586 calculate D2E/DX2 analytically ! ! A28 A(7,11,13) 81.8313 calculate D2E/DX2 analytically ! ! A29 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A30 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A32 A(3,14,9) 107.8019 calculate D2E/DX2 analytically ! ! A33 A(3,14,16) 104.0649 calculate D2E/DX2 analytically ! ! A34 A(5,14,9) 98.0265 calculate D2E/DX2 analytically ! ! A35 A(5,14,15) 81.6909 calculate D2E/DX2 analytically ! ! A36 A(5,14,16) 89.9612 calculate D2E/DX2 analytically ! ! A37 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A38 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A39 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! A40 A(1,15,14) 110.397 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -118.66 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 61.34 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 117.418 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,13) 94.1421 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) -62.582 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,13) -85.8579 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,7) 56.5012 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,8) -123.4988 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,11) -6.0808 calculate D2E/DX2 analytically ! ! D18 D(15,1,6,13) -29.3568 calculate D2E/DX2 analytically ! ! D19 D(2,1,15,14) -176.0211 calculate D2E/DX2 analytically ! ! D20 D(6,1,15,14) -47.5384 calculate D2E/DX2 analytically ! ! D21 D(1,3,14,9) -47.1665 calculate D2E/DX2 analytically ! ! D22 D(1,3,14,16) -177.3258 calculate D2E/DX2 analytically ! ! D23 D(4,3,14,9) -176.0398 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,16) 53.8009 calculate D2E/DX2 analytically ! ! D25 D(1,6,11,9) 49.0586 calculate D2E/DX2 analytically ! ! D26 D(1,6,11,12) 178.5929 calculate D2E/DX2 analytically ! ! D27 D(8,6,11,9) 177.4951 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,12) -52.9705 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,6) 121.1363 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,7) 97.9914 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,6) -58.8637 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,7) -82.0086 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -119.6876 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,5) -94.8959 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,3) 60.3124 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,5) 85.1041 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D45 D(5,14,15,1) -35.1166 calculate D2E/DX2 analytically ! ! D46 D(9,14,15,1) 59.28 calculate D2E/DX2 analytically ! ! D47 D(16,14,15,1) -120.72 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065076 -1.548676 -1.797453 2 1 0 -0.082978 -2.616664 -1.670642 3 6 0 1.173071 -0.927810 -1.895332 4 1 0 2.085287 -1.489225 -1.846805 5 1 0 1.252259 0.135630 -2.022811 6 6 0 -1.281620 -0.881538 -1.852510 7 1 0 -1.325067 0.184224 -1.977851 8 1 0 -2.212100 -1.408191 -1.771841 9 6 0 0.009249 1.267054 0.044353 10 1 0 0.038088 2.339329 -0.035616 11 6 0 -1.232951 0.659077 0.168315 12 1 0 -2.137688 1.234292 0.184434 13 1 0 -1.322914 -0.407863 0.251816 14 6 0 1.216656 0.581857 0.016835 15 1 0 1.249074 -0.488951 0.092768 16 1 0 2.150799 1.099078 -0.080758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 3.365429 4.246525 3.151871 3.934907 2.664275 10 H 4.269812 5.220136 3.926948 4.704174 3.206157 11 C 3.178420 3.928699 3.544826 4.436960 3.354296 12 H 3.996062 4.742678 4.467800 5.420055 4.191745 13 H 2.661413 3.179951 3.333246 4.146009 3.478625 14 C 3.077929 3.842806 2.436673 2.918399 2.088191 15 H 2.534353 3.067758 2.037380 2.337038 2.205853 16 H 3.855871 4.617816 2.890831 3.134090 2.346737 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 3.143386 2.653720 3.922995 0.000000 10 H 3.926412 3.205455 4.703374 1.075639 0.000000 11 C 2.541574 2.200000 2.999423 1.388547 2.116689 12 H 3.059204 2.537414 3.288657 2.151751 2.450210 13 H 2.157374 2.306943 2.426210 2.150127 3.079286 14 C 3.446354 3.255340 4.349255 1.388555 2.116715 15 H 3.215998 3.371473 4.037511 2.150131 3.079308 16 H 4.340903 4.064180 5.308582 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 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 1.661556 0.081780 -0.208397 2 1 0 2.395860 0.132749 -0.992744 3 6 0 1.282122 -1.174906 0.244187 4 1 0 1.703744 -2.069227 -0.170669 5 1 0 0.553316 -1.286986 1.025025 6 6 0 1.155413 1.276984 0.284949 7 1 0 0.420270 1.287399 1.067830 8 1 0 1.481900 2.223257 -0.099290 9 6 0 -1.675432 -0.086470 0.194480 10 1 0 -2.442901 -0.148651 0.945562 11 6 0 -1.322757 1.173781 -0.269685 12 1 0 -1.796375 2.059993 0.104476 13 1 0 -0.563229 1.296877 -1.018944 14 6 0 -1.102532 -1.271720 -0.247169 15 1 0 -0.331993 -1.270800 -0.995311 16 1 0 -1.410811 -2.221305 0.143876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6841516 2.9425123 1.9525220 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 219.9724562712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.538944738 A.U. after 13 cycles Convg = 0.7187D-08 -V/T = 2.0023 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= 8.56D-02 1.46D-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= 6.94D-03 3.78D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.09D-04 3.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 6.39D-07 1.86D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.90D-09 1.04D-05. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.13D-11 7.78D-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 -- -11.17694 -11.17391 -11.17352 -11.17329 -11.17230 Alpha occ. eigenvalues -- -11.17210 -1.08386 -1.04956 -0.94105 -0.88836 Alpha occ. eigenvalues -- -0.77817 -0.73891 -0.66075 -0.64929 -0.60563 Alpha occ. eigenvalues -- -0.59564 -0.54279 -0.53278 -0.51795 -0.50990 Alpha occ. eigenvalues -- -0.43322 -0.35515 -0.22962 Alpha virt. eigenvalues -- 0.06270 0.18828 0.27981 0.28208 0.29991 Alpha virt. eigenvalues -- 0.32580 0.33159 0.33635 0.35719 0.37897 Alpha virt. eigenvalues -- 0.38580 0.39504 0.39709 0.52244 0.54600 Alpha virt. eigenvalues -- 0.56396 0.61051 0.82481 0.90742 0.92061 Alpha virt. eigenvalues -- 0.93829 1.00029 1.02823 1.04008 1.05995 Alpha virt. eigenvalues -- 1.06387 1.07703 1.10808 1.12964 1.13956 Alpha virt. eigenvalues -- 1.16967 1.26087 1.30033 1.33339 1.35123 Alpha virt. eigenvalues -- 1.35205 1.35980 1.38688 1.41579 1.41803 Alpha virt. eigenvalues -- 1.49373 1.54444 1.63650 1.63772 1.67794 Alpha virt. eigenvalues -- 1.77658 1.81043 1.85909 2.12010 2.15610 Alpha virt. eigenvalues -- 2.16570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.253186 0.403287 0.417468 -0.047159 -0.047955 0.437784 2 H 0.403287 0.445880 -0.038642 -0.001210 0.001676 -0.037239 3 C 0.417468 -0.038642 5.384221 0.390080 0.396132 -0.094104 4 H -0.047159 -0.001210 0.390080 0.455410 -0.018981 0.002225 5 H -0.047955 0.001676 0.396132 -0.018981 0.425447 0.001585 6 C 0.437784 -0.037239 -0.094104 0.002225 0.001585 5.344073 7 H -0.048841 0.001684 0.001355 0.000012 0.001257 0.396615 8 H -0.047485 -0.001288 0.002264 -0.000041 0.000009 0.390640 9 C -0.001370 -0.000044 -0.010930 0.000289 -0.004620 -0.010019 10 H -0.000052 0.000000 -0.000017 -0.000001 0.000003 0.000007 11 C -0.009159 0.000001 -0.006009 0.000018 -0.000021 0.025442 12 H 0.000204 0.000000 0.000017 0.000000 -0.000002 -0.000272 13 H -0.004268 0.000032 -0.000197 -0.000002 0.000042 -0.006733 14 C -0.015592 0.000011 0.031596 -0.001658 -0.010497 -0.007892 15 H -0.007706 0.000015 -0.012970 -0.000470 -0.005495 0.000005 16 H 0.000394 -0.000001 -0.001872 0.000087 -0.000454 0.000035 7 8 9 10 11 12 1 C -0.048841 -0.047485 -0.001370 -0.000052 -0.009159 0.000204 2 H 0.001684 -0.001288 -0.000044 0.000000 0.000001 0.000000 3 C 0.001355 0.002264 -0.010930 -0.000017 -0.006009 0.000017 4 H 0.000012 -0.000041 0.000289 -0.000001 0.000018 0.000000 5 H 0.001257 0.000009 -0.004620 0.000003 -0.000021 -0.000002 6 C 0.396615 0.390640 -0.010019 0.000007 0.025442 -0.000272 7 H 0.428525 -0.019495 -0.004093 0.000028 -0.006451 -0.000053 8 H -0.019495 0.459072 0.000243 0.000000 -0.000915 0.000043 9 C -0.004093 0.000243 5.246771 0.403219 0.437210 -0.047347 10 H 0.000028 0.000000 0.403219 0.446463 -0.037515 -0.001307 11 C -0.006451 -0.000915 0.437210 -0.037515 5.339433 0.390151 12 H -0.000053 0.000043 -0.047347 -0.001307 0.390151 0.459187 13 H -0.003480 -0.000293 -0.048745 0.001687 0.396200 -0.019577 14 C -0.000121 0.000031 0.418565 -0.038458 -0.093345 0.002255 15 H 0.000070 -0.000002 -0.048324 0.001681 0.001504 0.000009 16 H -0.000001 0.000000 -0.047127 -0.001251 0.002231 -0.000041 13 14 15 16 1 C -0.004268 -0.015592 -0.007706 0.000394 2 H 0.000032 0.000011 0.000015 -0.000001 3 C -0.000197 0.031596 -0.012970 -0.001872 4 H -0.000002 -0.001658 -0.000470 0.000087 5 H 0.000042 -0.010497 -0.005495 -0.000454 6 C -0.006733 -0.007892 0.000005 0.000035 7 H -0.003480 -0.000121 0.000070 -0.000001 8 H -0.000293 0.000031 -0.000002 0.000000 9 C -0.048745 0.418565 -0.048324 -0.047127 10 H 0.001687 -0.038458 0.001681 -0.001251 11 C 0.396200 -0.093345 0.001504 0.002231 12 H -0.019577 0.002255 0.000009 -0.000041 13 H 0.428850 0.001452 0.001257 0.000012 14 C 0.001452 5.378927 0.397583 0.390461 15 H 0.001257 0.397583 0.427067 -0.019256 16 H 0.000012 0.390461 -0.019256 0.458092 Mulliken atomic charges: 1 1 C -0.282737 2 H 0.225838 3 C -0.458392 4 H 0.221401 5 H 0.261874 6 C -0.442154 7 H 0.252990 8 H 0.217216 9 C -0.283676 10 H 0.225513 11 C -0.438777 12 H 0.216732 13 H 0.253765 14 C -0.453318 15 H 0.265033 16 H 0.218690 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056899 3 C 0.024883 6 C 0.028052 9 C -0.058163 11 C 0.031721 14 C 0.030406 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.587633 2 H 0.566344 3 C -0.849807 4 H 0.577303 5 H 0.286553 6 C -0.853778 7 H 0.285728 8 H 0.570560 9 C -0.592676 10 H 0.573203 11 C -0.854344 12 H 0.587123 13 H 0.280443 14 C -0.838621 15 H 0.282385 16 H 0.567216 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021289 2 H 0.000000 3 C 0.014050 4 H 0.000000 5 H 0.000000 6 C 0.002509 7 H 0.000000 8 H 0.000000 9 C -0.019473 10 H 0.000000 11 C 0.013222 12 H 0.000000 13 H 0.000000 14 C 0.010981 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 664.2378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0168 Y= -0.0423 Z= 0.0206 Tot= 0.0500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8131 YY= -35.1777 ZZ= -40.7834 XY= -0.5337 XZ= -5.5701 YZ= -0.3907 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5551 YY= 4.0804 ZZ= -1.5253 XY= -0.5337 XZ= -5.5701 YZ= -0.3907 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0586 YYY= 0.0239 ZZZ= 0.1689 XYY= 0.1204 XXY= 0.3829 XXZ= -0.0877 XZZ= 0.3527 YZZ= 0.1205 YYZ= 0.0398 XYZ= 0.4097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -524.4422 YYYY= -310.3230 ZZZZ= -79.2178 XXXY= -3.4989 XXXZ= -35.4317 YYYX= -1.5173 YYYZ= -1.8624 ZZZX= -9.9429 ZZZY= -0.7291 XXYY= -132.6088 XXZZ= -102.3452 YYZZ= -72.2017 XXYZ= -0.6945 YYXZ= -9.7063 ZZXY= -0.1967 N-N= 2.199724562712D+02 E-N=-9.777096296803D+02 KE= 2.309961893878D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.294 -0.865 85.025 0.477 -0.307 36.352 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 -0.008831233 0.010373534 -0.011861453 2 1 0.000087076 0.000147471 0.001822291 3 6 -0.011406573 0.014919774 0.004215169 4 1 -0.000067405 0.000221007 0.001538282 5 1 -0.000111420 -0.008147645 -0.024814141 6 6 0.016696813 0.007898854 0.005306630 7 1 -0.001155035 -0.007986729 -0.018888311 8 1 0.000335447 -0.000271782 0.000351997 9 6 -0.006719049 -0.011125957 0.008630698 10 1 -0.000137770 -0.000081786 -0.002010153 11 6 0.016932499 -0.009420301 -0.006797356 12 1 0.000113595 0.000202016 -0.002253806 13 1 0.000805119 0.007647203 0.020461382 14 6 -0.009079131 -0.013219427 -0.002299763 15 1 0.002722283 0.008871361 0.026992302 16 1 -0.000185215 -0.000027592 -0.000393769 ------------------------------------------------------------------- Cartesian Forces: Max 0.026992302 RMS 0.009580415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019107884 RMS 0.004741201 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02497 -0.00014 0.00240 0.00840 0.01160 Eigenvalues --- 0.01353 0.01459 0.01500 0.01666 0.01717 Eigenvalues --- 0.01842 0.02043 0.02047 0.02219 0.02304 Eigenvalues --- 0.02687 0.03547 0.04560 0.05715 0.06766 Eigenvalues --- 0.07999 0.09373 0.09750 0.10343 0.12353 Eigenvalues --- 0.13041 0.14830 0.15203 0.29346 0.32320 Eigenvalues --- 0.35214 0.35528 0.36291 0.38723 0.39022 Eigenvalues --- 0.40255 0.40315 0.40344 0.40362 0.44228 Eigenvalues --- 0.44575 0.52843 Eigenvectors required to have negative eigenvalues: R7 R12 A12 A28 A35 1 -0.42051 0.38744 0.23779 -0.21029 0.19977 A18 D2 D5 D36 D46 1 -0.19376 -0.15016 -0.14986 -0.14954 0.14867 RFO step: Lambda0=5.806542969D-04 Lambda=-3.44767375D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.03460080 RMS(Int)= 0.00098816 Iteration 2 RMS(Cart)= 0.00072250 RMS(Int)= 0.00050205 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00050205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00007 0.00000 0.00029 0.00029 2.03295 R2 2.62397 -0.00864 0.00000 -0.00983 -0.01022 2.61376 R3 2.62399 -0.01911 0.00000 -0.00747 -0.00743 2.61656 R4 4.78923 0.00396 0.00000 0.03898 0.03877 4.82800 R5 2.02622 -0.00010 0.00000 0.00002 0.00002 2.02624 R6 2.02952 -0.00675 0.00000 -0.00953 -0.00908 2.02044 R7 4.60464 -0.00708 0.00000 -0.06127 -0.06227 4.54238 R8 3.85009 0.00943 0.00000 0.07573 0.07645 3.92655 R9 3.94611 0.01384 0.00000 0.09337 0.09343 4.03954 R10 2.02954 -0.00772 0.00000 -0.00936 -0.00878 2.02076 R11 2.02621 -0.00013 0.00000 -0.00033 -0.00033 2.02588 R12 4.80288 -0.00672 0.00000 -0.12241 -0.12383 4.67905 R13 4.07685 0.01050 0.00000 0.07492 0.07556 4.15241 R14 4.15740 0.00802 0.00000 0.05560 0.05617 4.21357 R15 2.03266 0.00006 0.00000 0.00061 0.00061 2.03327 R16 2.62397 -0.01774 0.00000 -0.00714 -0.00707 2.61691 R17 2.62399 -0.01080 0.00000 -0.01087 -0.01094 2.61305 R18 2.02622 -0.00002 0.00000 -0.00023 -0.00023 2.02600 R19 2.02952 -0.00701 0.00000 -0.01040 -0.00934 2.02018 R20 2.02954 -0.00999 0.00000 -0.01114 -0.01081 2.01873 R21 2.02621 -0.00014 0.00000 -0.00017 -0.00017 2.02605 A1 2.05681 0.00137 0.00000 0.00464 0.00475 2.06156 A2 2.05684 0.00032 0.00000 0.00004 0.00009 2.05693 A3 1.91332 -0.00276 0.00000 -0.03835 -0.03815 1.87518 A4 2.16954 -0.00168 0.00000 -0.00468 -0.00487 2.16466 A5 1.85769 0.00057 0.00000 0.01513 0.01476 1.87245 A6 2.11918 -0.00039 0.00000 0.00073 0.00055 2.11972 A7 2.11398 0.00142 0.00000 0.00273 0.00198 2.11596 A8 1.81075 -0.00032 0.00000 -0.00999 -0.01032 1.80043 A9 2.05003 -0.00103 0.00000 -0.00346 -0.00380 2.04623 A10 1.84800 -0.00233 0.00000 -0.01213 -0.01242 1.83557 A11 1.60769 -0.00251 0.00000 -0.02407 -0.02339 1.58430 A12 1.47041 0.00835 0.00000 0.08113 0.08069 1.55110 A13 2.11396 0.00061 0.00000 0.00023 -0.00027 2.11369 A14 2.11920 -0.00052 0.00000 0.00023 -0.00011 2.11910 A15 1.81618 -0.00153 0.00000 -0.01309 -0.01360 1.80259 A16 1.65448 -0.00213 0.00000 -0.03073 -0.02988 1.62460 A17 2.05002 -0.00009 0.00000 -0.00046 -0.00120 2.04883 A18 1.46579 0.00619 0.00000 0.09966 0.09846 1.56424 A19 1.82816 -0.00037 0.00000 -0.01237 -0.01265 1.81552 A20 1.58864 0.00019 0.00000 -0.01465 -0.01433 1.57431 A21 2.05681 -0.00042 0.00000 -0.00137 -0.00131 2.05550 A22 2.05684 -0.00040 0.00000 0.00020 0.00027 2.05711 A23 2.16954 0.00082 0.00000 0.00118 0.00095 2.17049 A24 1.78397 -0.00005 0.00000 -0.00312 -0.00348 1.78049 A25 1.89756 -0.00203 0.00000 -0.02504 -0.02542 1.87214 A26 1.61569 -0.00010 0.00000 -0.01676 -0.01654 1.59915 A27 1.66607 -0.00179 0.00000 -0.02961 -0.02919 1.63687 A28 1.42823 0.00697 0.00000 0.10709 0.10619 1.53441 A29 2.11918 -0.00083 0.00000 -0.00063 -0.00109 2.11809 A30 2.11398 0.00071 0.00000 0.00246 0.00181 2.11579 A31 2.05003 0.00012 0.00000 -0.00183 -0.00270 2.04733 A32 1.88150 -0.00319 0.00000 -0.02329 -0.02359 1.85791 A33 1.81628 -0.00016 0.00000 -0.00232 -0.00281 1.81346 A34 1.71088 -0.00279 0.00000 -0.02476 -0.02445 1.68643 A35 1.42577 0.00659 0.00000 0.07148 0.07103 1.49680 A36 1.57012 -0.00036 0.00000 -0.01116 -0.01096 1.55916 A37 2.11396 0.00030 0.00000 0.00044 -0.00016 2.11380 A38 2.11920 0.00046 0.00000 0.00170 0.00164 2.12084 A39 2.05002 -0.00076 0.00000 -0.00213 -0.00216 2.04786 A40 1.92679 -0.00634 0.00000 -0.07103 -0.07076 1.85603 D1 0.00000 0.00099 0.00000 0.01301 0.01293 0.01293 D2 3.14159 -0.00649 0.00000 -0.04280 -0.04287 3.09872 D3 -2.07101 0.00458 0.00000 0.03690 0.03739 -2.03362 D4 3.14159 0.00112 0.00000 0.00409 0.00389 -3.13770 D5 0.00000 -0.00636 0.00000 -0.05172 -0.05191 -0.05191 D6 1.07059 0.00471 0.00000 0.02797 0.02835 1.09894 D7 3.14159 0.00393 0.00000 0.04452 0.04450 -3.09709 D8 0.00000 -0.00089 0.00000 -0.01731 -0.01736 -0.01736 D9 2.04933 -0.00294 0.00000 -0.04416 -0.04490 2.00443 D10 1.64309 -0.00206 0.00000 -0.05355 -0.05263 1.59046 D11 0.00000 0.00380 0.00000 0.05345 0.05352 0.05352 D12 3.14159 -0.00102 0.00000 -0.00838 -0.00835 3.13324 D13 -1.09226 -0.00306 0.00000 -0.03523 -0.03588 -1.12815 D14 -1.49850 -0.00218 0.00000 -0.04463 -0.04361 -1.54211 D15 0.98613 0.00691 0.00000 0.08303 0.08299 1.06912 D16 -2.15546 0.00209 0.00000 0.02121 0.02112 -2.13434 D17 -0.10613 0.00005 0.00000 -0.00565 -0.00641 -0.11254 D18 -0.51237 0.00093 0.00000 -0.01504 -0.01414 -0.52651 D19 -3.07215 0.00033 0.00000 0.00010 -0.00009 -3.07224 D20 -0.82970 -0.00070 0.00000 -0.01473 -0.01489 -0.84459 D21 -0.82321 -0.00155 0.00000 -0.00585 -0.00595 -0.82916 D22 -3.09492 -0.00009 0.00000 0.00751 0.00750 -3.08742 D23 -3.07247 0.00035 0.00000 0.00551 0.00560 -3.06687 D24 0.93900 0.00181 0.00000 0.01888 0.01905 0.95805 D25 0.85623 0.00238 0.00000 0.02598 0.02620 0.88244 D26 3.11703 0.00022 0.00000 0.00927 0.00913 3.12616 D27 3.09787 0.00076 0.00000 0.01271 0.01262 3.11050 D28 -0.92451 -0.00140 0.00000 -0.00400 -0.00445 -0.92896 D29 2.11423 -0.00351 0.00000 -0.04979 -0.05067 2.06355 D30 1.71027 -0.00255 0.00000 -0.05899 -0.05835 1.65192 D31 0.00000 -0.00027 0.00000 -0.01355 -0.01365 -0.01365 D32 3.14159 0.00550 0.00000 0.05597 0.05576 -3.08584 D33 -1.02737 -0.00267 0.00000 -0.03599 -0.03679 -1.06416 D34 -1.43132 -0.00171 0.00000 -0.04519 -0.04447 -1.47579 D35 3.14159 0.00057 0.00000 0.00025 0.00023 -3.14136 D36 0.00000 0.00634 0.00000 0.06977 0.06964 0.06964 D37 -2.08894 0.00322 0.00000 0.03263 0.03309 -2.05586 D38 -1.65625 0.00258 0.00000 0.03842 0.03777 -1.61847 D39 -3.14159 -0.00351 0.00000 -0.03066 -0.03085 3.11074 D40 0.00000 0.00050 0.00000 0.01002 0.00984 0.00984 D41 1.05265 0.00238 0.00000 0.01883 0.01919 1.07184 D42 1.48535 0.00174 0.00000 0.02462 0.02388 1.50922 D43 0.00000 -0.00435 0.00000 -0.04446 -0.04475 -0.04475 D44 3.14159 -0.00034 0.00000 -0.00378 -0.00406 3.13754 D45 -0.61290 0.00288 0.00000 0.01277 0.01158 -0.60132 D46 1.03463 0.00349 0.00000 0.02619 0.02537 1.06000 D47 -2.10696 -0.00037 0.00000 -0.01293 -0.01368 -2.12064 Item Value Threshold Converged? Maximum Force 0.019108 0.000450 NO RMS Force 0.004741 0.000300 NO Maximum Displacement 0.118639 0.001800 NO RMS Displacement 0.034687 0.001200 NO Predicted change in Energy=-1.320599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070298 -1.516943 -1.778222 2 1 0 -0.096077 -2.581366 -1.624390 3 6 0 1.164701 -0.903785 -1.887281 4 1 0 2.075597 -1.466863 -1.833348 5 1 0 1.248122 0.144678 -2.079366 6 6 0 -1.278267 -0.843452 -1.844560 7 1 0 -1.314769 0.207960 -2.036106 8 1 0 -2.212678 -1.362483 -1.762266 9 6 0 0.008629 1.233038 0.028417 10 1 0 0.026314 2.303428 -0.079472 11 6 0 -1.225478 0.617465 0.153872 12 1 0 -2.134632 1.185668 0.156767 13 1 0 -1.305347 -0.436395 0.314597 14 6 0 1.217753 0.562268 0.016862 15 1 0 1.262642 -0.496970 0.147989 16 1 0 2.147878 1.085376 -0.086590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075791 0.000000 3 C 1.383140 2.114935 0.000000 4 H 2.147187 2.449888 1.072240 0.000000 5 H 2.142405 3.073303 1.069173 1.828197 0.000000 6 C 1.384623 2.113384 2.444087 3.411330 2.722899 7 H 2.142545 3.071654 2.721377 3.786915 2.564037 8 H 2.148000 2.446361 3.410677 4.290134 3.788037 9 C 3.291286 4.158415 3.093931 3.876595 2.676494 10 H 4.182142 5.124740 3.853610 4.635810 3.186314 11 C 3.102116 3.830181 3.491914 4.380704 3.365944 12 H 3.912769 4.638833 4.407896 5.359339 4.186524 13 H 2.659477 3.134151 3.341834 4.135978 3.548086 14 C 3.033895 3.781838 2.403723 2.876899 2.137634 15 H 2.554870 3.054857 2.077838 2.351018 2.317980 16 H 3.814969 4.565651 2.857602 3.093592 2.380259 6 7 8 9 10 6 C 0.000000 7 H 1.069341 0.000000 8 H 1.072049 1.829623 0.000000 9 C 3.078304 2.657898 3.857133 0.000000 10 H 3.836707 3.165107 4.613435 1.075959 0.000000 11 C 2.476044 2.229724 2.926832 1.384807 2.112795 12 H 2.975903 2.537081 3.190901 2.147624 2.444358 13 H 2.197359 2.437434 2.448315 2.143697 3.071684 14 C 3.416293 3.279310 4.317154 1.382767 2.111976 15 H 3.247541 3.451121 4.059068 2.140040 3.069605 16 H 4.306891 4.069446 5.273932 2.147421 2.446372 11 12 13 14 15 11 C 0.000000 12 H 1.072112 0.000000 13 H 1.069034 1.828583 0.000000 14 C 2.447692 3.412724 2.729836 0.000000 15 H 2.726305 3.791150 2.574101 1.068267 0.000000 16 H 3.414132 4.290592 3.794931 1.072137 1.828248 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 -1.623452 -0.073464 -0.218720 2 1 0 -2.329650 -0.125230 -1.028616 3 6 0 -1.252613 1.176140 0.243933 4 1 0 -1.661232 2.073012 -0.178381 5 1 0 -0.584521 1.285139 1.071521 6 6 0 -1.133703 -1.264624 0.289674 7 1 0 -0.460799 -1.275439 1.120681 8 1 0 -1.456207 -2.211431 -0.096119 9 6 0 1.637553 0.072692 0.202051 10 1 0 2.378372 0.116514 0.981124 11 6 0 1.275555 -1.176078 -0.274623 12 1 0 1.725070 -2.071081 0.107908 13 1 0 0.582862 -1.281660 -1.082003 14 6 0 1.099071 1.265069 -0.245519 15 1 0 0.380693 1.284076 -1.035940 16 1 0 1.410953 2.207691 0.159044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6796502 3.0548210 2.0121235 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 221.5011760752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.552194278 A.U. after 15 cycles Convg = 0.1984D-08 -V/T = 2.0021 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 -0.006311559 0.006562437 -0.012353193 2 1 0.000425301 0.000315483 0.002644775 3 6 -0.008174862 0.014147055 0.004510209 4 1 -0.000045987 0.000134837 0.001348609 5 1 0.000018717 -0.005878185 -0.022553783 6 6 0.011498306 0.010355564 0.007302599 7 1 -0.001424417 -0.005545814 -0.018282500 8 1 0.000140751 -0.000088843 0.000423613 9 6 -0.004226225 -0.006154377 0.008657492 10 1 -0.000157028 -0.000215972 -0.002840509 11 6 0.011925298 -0.011734413 -0.007630645 12 1 -0.000021273 0.000029218 -0.001912791 13 1 0.000255266 0.005295184 0.019254869 14 6 -0.006575084 -0.013119612 -0.003747695 15 1 0.002852177 0.005787731 0.025438735 16 1 -0.000179382 0.000109708 -0.000259787 ------------------------------------------------------------------- Cartesian Forces: Max 0.025438735 RMS 0.008579197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012538427 RMS 0.003960561 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02519 -0.00074 0.00238 0.00840 0.01159 Eigenvalues --- 0.01353 0.01457 0.01496 0.01666 0.01715 Eigenvalues --- 0.01842 0.02032 0.02045 0.02216 0.02300 Eigenvalues --- 0.02684 0.03545 0.04556 0.05712 0.06758 Eigenvalues --- 0.07993 0.09370 0.09747 0.10334 0.12342 Eigenvalues --- 0.13029 0.14818 0.15197 0.29334 0.32237 Eigenvalues --- 0.35133 0.35427 0.36223 0.38722 0.39022 Eigenvalues --- 0.40254 0.40314 0.40343 0.40361 0.44224 Eigenvalues --- 0.44565 0.52840 Eigenvectors required to have negative eigenvalues: R7 R12 A12 A28 A18 1 -0.41650 0.40215 0.22897 -0.21362 -0.19553 A35 D36 D2 D5 D46 1 0.18974 -0.15367 -0.14720 -0.14606 0.14564 RFO step: Lambda0=7.625437415D-05 Lambda=-3.34814610D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.03441263 RMS(Int)= 0.00096249 Iteration 2 RMS(Cart)= 0.00070315 RMS(Int)= 0.00048460 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00048460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00006 0.00000 0.00018 0.00018 2.03313 R2 2.61376 -0.00571 0.00000 -0.00477 -0.00528 2.60848 R3 2.61656 -0.01254 0.00000 -0.00667 -0.00663 2.60993 R4 4.82800 0.00374 0.00000 0.03431 0.03417 4.86217 R5 2.02624 -0.00004 0.00000 -0.00004 -0.00004 2.02620 R6 2.02044 -0.00449 0.00000 -0.00686 -0.00634 2.01411 R7 4.54238 -0.00681 0.00000 -0.08521 -0.08626 4.45612 R8 3.92655 0.00851 0.00000 0.07169 0.07245 3.99900 R9 4.03954 0.01219 0.00000 0.08915 0.08920 4.12874 R10 2.02076 -0.00527 0.00000 -0.00610 -0.00565 2.01511 R11 2.02588 -0.00005 0.00000 -0.00013 -0.00013 2.02575 R12 4.67905 -0.00736 0.00000 -0.11239 -0.11337 4.56567 R13 4.15241 0.00940 0.00000 0.07527 0.07566 4.22807 R14 4.21357 0.00717 0.00000 0.05798 0.05839 4.27196 R15 2.03327 0.00007 0.00000 0.00051 0.00051 2.03378 R16 2.61691 -0.01164 0.00000 -0.00642 -0.00639 2.61052 R17 2.61305 -0.00720 0.00000 -0.00521 -0.00527 2.60778 R18 2.02600 0.00003 0.00000 -0.00004 -0.00004 2.02596 R19 2.02018 -0.00483 0.00000 -0.00655 -0.00574 2.01444 R20 2.01873 -0.00673 0.00000 -0.00812 -0.00769 2.01104 R21 2.02605 -0.00008 0.00000 -0.00014 -0.00014 2.02591 A1 2.06156 0.00109 0.00000 0.00430 0.00438 2.06593 A2 2.05693 0.00026 0.00000 0.00116 0.00122 2.05815 A3 1.87518 -0.00302 0.00000 -0.04322 -0.04290 1.83228 A4 2.16466 -0.00135 0.00000 -0.00554 -0.00573 2.15894 A5 1.87245 0.00089 0.00000 0.01840 0.01801 1.89046 A6 2.11972 -0.00030 0.00000 0.00013 -0.00013 2.11959 A7 2.11596 0.00085 0.00000 0.00050 -0.00048 2.11547 A8 1.80043 -0.00054 0.00000 -0.00875 -0.00908 1.79135 A9 2.04623 -0.00087 0.00000 -0.00356 -0.00397 2.04226 A10 1.83557 -0.00207 0.00000 -0.01527 -0.01564 1.81993 A11 1.58430 -0.00231 0.00000 -0.02552 -0.02478 1.55952 A12 1.55110 0.00825 0.00000 0.09154 0.09101 1.64211 A13 2.11369 0.00030 0.00000 -0.00133 -0.00175 2.11194 A14 2.11910 -0.00037 0.00000 0.00025 -0.00003 2.11907 A15 1.80259 -0.00156 0.00000 -0.01588 -0.01637 1.78622 A16 1.62460 -0.00210 0.00000 -0.02808 -0.02737 1.59723 A17 2.04883 -0.00018 0.00000 -0.00183 -0.00249 2.04634 A18 1.56424 0.00659 0.00000 0.09099 0.09002 1.65427 A19 1.81552 -0.00054 0.00000 -0.01046 -0.01072 1.80479 A20 1.57431 -0.00016 0.00000 -0.01272 -0.01244 1.56188 A21 2.05550 -0.00028 0.00000 -0.00037 -0.00026 2.05524 A22 2.05711 -0.00030 0.00000 -0.00062 -0.00049 2.05662 A23 2.17049 0.00057 0.00000 0.00083 0.00052 2.17101 A24 1.78049 -0.00024 0.00000 -0.00674 -0.00717 1.77332 A25 1.87214 -0.00199 0.00000 -0.02108 -0.02144 1.85069 A26 1.59915 -0.00047 0.00000 -0.01682 -0.01664 1.58250 A27 1.63687 -0.00186 0.00000 -0.02506 -0.02468 1.61219 A28 1.53441 0.00741 0.00000 0.09817 0.09745 1.63186 A29 2.11809 -0.00065 0.00000 -0.00101 -0.00138 2.11671 A30 2.11579 0.00039 0.00000 0.00054 -0.00003 2.11576 A31 2.04733 -0.00008 0.00000 -0.00322 -0.00400 2.04333 A32 1.85791 -0.00280 0.00000 -0.02111 -0.02140 1.83651 A33 1.81346 -0.00035 0.00000 -0.00565 -0.00629 1.80718 A34 1.68643 -0.00256 0.00000 -0.02562 -0.02516 1.66127 A35 1.49680 0.00663 0.00000 0.08098 0.08035 1.57715 A36 1.55916 -0.00055 0.00000 -0.01254 -0.01235 1.54681 A37 2.11380 0.00017 0.00000 0.00083 0.00006 2.11386 A38 2.12084 0.00030 0.00000 0.00022 0.00010 2.12094 A39 2.04786 -0.00060 0.00000 -0.00269 -0.00277 2.04509 A40 1.85603 -0.00636 0.00000 -0.07635 -0.07600 1.78003 D1 0.01293 0.00103 0.00000 0.01558 0.01551 0.02844 D2 3.09872 -0.00589 0.00000 -0.04830 -0.04836 3.05036 D3 -2.03362 0.00435 0.00000 0.04254 0.04315 -1.99047 D4 -3.13770 0.00089 0.00000 0.00510 0.00490 -3.13280 D5 -0.05191 -0.00603 0.00000 -0.05878 -0.05897 -0.11087 D6 1.09894 0.00421 0.00000 0.03206 0.03254 1.13148 D7 -3.09709 0.00387 0.00000 0.03926 0.03926 -3.05783 D8 -0.01736 -0.00108 0.00000 -0.01798 -0.01800 -0.03537 D9 2.00443 -0.00323 0.00000 -0.04400 -0.04462 1.95981 D10 1.59046 -0.00259 0.00000 -0.05012 -0.04934 1.54112 D11 0.05352 0.00401 0.00000 0.04970 0.04981 0.10333 D12 3.13324 -0.00094 0.00000 -0.00754 -0.00745 3.12579 D13 -1.12815 -0.00309 0.00000 -0.03356 -0.03408 -1.16222 D14 -1.54211 -0.00245 0.00000 -0.03968 -0.03879 -1.58091 D15 1.06912 0.00697 0.00000 0.08076 0.08065 1.14977 D16 -2.13434 0.00201 0.00000 0.02352 0.02338 -2.11096 D17 -0.11254 -0.00014 0.00000 -0.00250 -0.00324 -0.11578 D18 -0.52651 0.00050 0.00000 -0.00862 -0.00796 -0.53447 D19 -3.07224 0.00002 0.00000 -0.00704 -0.00725 -3.07949 D20 -0.84459 -0.00101 0.00000 -0.02135 -0.02157 -0.86616 D21 -0.82916 -0.00143 0.00000 -0.01113 -0.01129 -0.84045 D22 -3.08742 -0.00001 0.00000 0.00379 0.00376 -3.08366 D23 -3.06687 0.00025 0.00000 0.00115 0.00123 -3.06564 D24 0.95805 0.00168 0.00000 0.01608 0.01628 0.97434 D25 0.88244 0.00220 0.00000 0.02195 0.02201 0.90445 D26 3.12616 0.00026 0.00000 0.00599 0.00580 3.13196 D27 3.11050 0.00073 0.00000 0.00919 0.00907 3.11956 D28 -0.92896 -0.00120 0.00000 -0.00677 -0.00715 -0.93611 D29 2.06355 -0.00373 0.00000 -0.04806 -0.04885 2.01470 D30 1.65192 -0.00308 0.00000 -0.05427 -0.05372 1.59820 D31 -0.01365 -0.00055 0.00000 -0.01442 -0.01451 -0.02816 D32 -3.08584 0.00531 0.00000 0.05035 0.05019 -3.03564 D33 -1.06416 -0.00283 0.00000 -0.03428 -0.03500 -1.09915 D34 -1.47579 -0.00217 0.00000 -0.04050 -0.03986 -1.51565 D35 -3.14136 0.00036 0.00000 -0.00064 -0.00065 3.14118 D36 0.06964 0.00621 0.00000 0.06413 0.06405 0.13369 D37 -2.05586 0.00324 0.00000 0.03719 0.03780 -2.01806 D38 -1.61847 0.00276 0.00000 0.04235 0.04160 -1.57687 D39 3.11074 -0.00349 0.00000 -0.03729 -0.03748 3.07326 D40 0.00984 0.00057 0.00000 0.01164 0.01148 0.02132 D41 1.07184 0.00234 0.00000 0.02341 0.02393 1.09577 D42 1.50922 0.00186 0.00000 0.02857 0.02774 1.53696 D43 -0.04475 -0.00439 0.00000 -0.05108 -0.05135 -0.09609 D44 3.13754 -0.00033 0.00000 -0.00214 -0.00239 3.13515 D45 -0.60132 0.00212 0.00000 0.01333 0.01193 -0.58938 D46 1.06000 0.00311 0.00000 0.03191 0.03101 1.09101 D47 -2.12064 -0.00077 0.00000 -0.01499 -0.01584 -2.13648 Item Value Threshold Converged? Maximum Force 0.012538 0.000450 NO RMS Force 0.003961 0.000300 NO Maximum Displacement 0.111145 0.001800 NO RMS Displacement 0.034500 0.001200 NO Predicted change in Energy=-1.288548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074301 -1.484155 -1.757914 2 1 0 -0.103872 -2.544129 -1.575954 3 6 0 1.157765 -0.873165 -1.876514 4 1 0 2.068896 -1.435251 -1.816879 5 1 0 1.240564 0.156711 -2.138182 6 6 0 -1.275846 -0.807796 -1.837345 7 1 0 -1.307700 0.227491 -2.090854 8 1 0 -2.212896 -1.321771 -1.754215 9 6 0 0.008184 1.197725 0.011282 10 1 0 0.019379 2.265271 -0.124696 11 6 0 -1.219885 0.578489 0.140628 12 1 0 -2.131407 1.142797 0.132682 13 1 0 -1.293751 -0.459319 0.372676 14 6 0 1.218992 0.535701 0.013425 15 1 0 1.273849 -0.509675 0.204980 16 1 0 2.146121 1.062701 -0.096218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075886 0.000000 3 C 1.380349 2.115227 0.000000 4 H 2.144566 2.451240 1.072220 0.000000 5 H 2.136800 3.068900 1.065820 1.823105 0.000000 6 C 1.381116 2.111090 2.434804 3.403148 2.711659 7 H 2.135850 3.065323 2.708488 3.773748 2.549686 8 H 2.144754 2.444160 3.402582 4.283754 3.776205 9 C 3.213930 4.066123 3.028844 3.810679 2.687502 10 H 4.090767 5.025104 3.770222 4.556080 3.160924 11 C 3.028420 3.734017 3.439387 4.324704 3.380042 12 H 3.834960 4.541339 4.349670 5.299968 4.183226 13 H 2.660219 3.091829 3.352619 4.129648 3.620311 14 C 2.981622 3.709643 2.358076 2.820816 2.184837 15 H 2.572950 3.034607 2.116180 2.361504 2.436306 16 H 3.765366 4.501256 2.809604 3.034205 2.410491 6 7 8 9 10 6 C 0.000000 7 H 1.066349 0.000000 8 H 1.071981 1.825628 0.000000 9 C 3.014676 2.663059 3.794475 0.000000 10 H 3.748936 3.127213 4.528273 1.076229 0.000000 11 C 2.416050 2.260625 2.861379 1.381427 2.109836 12 H 2.901346 2.541730 3.105015 2.143736 2.439687 13 H 2.237398 2.557515 2.472310 2.138092 3.065140 14 C 3.384457 3.302598 4.283994 1.379977 2.109398 15 H 3.280383 3.532515 4.081095 2.134161 3.063121 16 H 4.270848 4.074926 5.237909 2.144892 2.443362 11 12 13 14 15 11 C 0.000000 12 H 1.072091 0.000000 13 H 1.065996 1.823743 0.000000 14 C 2.442567 3.407046 2.726354 0.000000 15 H 2.721572 3.785718 2.573564 1.064196 0.000000 16 H 3.408894 4.284397 3.790663 1.072063 1.823169 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 -1.583439 -0.064806 -0.230360 2 1 0 -2.258761 -0.113765 -1.066465 3 6 0 -1.216997 1.178280 0.244844 4 1 0 -1.609952 2.079091 -0.183853 5 1 0 -0.617516 1.280167 1.120180 6 6 0 -1.114469 -1.253893 0.292729 7 1 0 -0.504238 -1.266569 1.167119 8 1 0 -1.434840 -2.200178 -0.095921 9 6 0 1.597618 0.059939 0.210845 10 1 0 2.309201 0.090520 1.017680 11 6 0 1.232036 -1.179331 -0.277929 12 1 0 1.660802 -2.080651 0.113429 13 1 0 0.606938 -1.272337 -1.136387 14 6 0 1.088262 1.258777 -0.244874 15 1 0 0.429280 1.294462 -1.079729 16 1 0 1.401015 2.195456 0.172424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6679157 3.1797346 2.0759574 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 223.0463330862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.565097146 A.U. after 12 cycles Convg = 0.6199D-08 -V/T = 2.0019 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 -0.004778197 0.003497848 -0.013182258 2 1 0.000701136 0.000525529 0.003448247 3 6 -0.005664493 0.014414337 0.005475345 4 1 0.000007544 0.000055804 0.001134988 5 1 0.000196494 -0.004256978 -0.020851270 6 6 0.007913379 0.012135952 0.009143913 7 1 -0.001585837 -0.003933638 -0.017631867 8 1 -0.000015413 -0.000005859 0.000465291 9 6 -0.002502037 -0.002169934 0.009117211 10 1 -0.000182969 -0.000406392 -0.003668043 11 6 0.008370573 -0.013499958 -0.008428617 12 1 -0.000119443 -0.000008649 -0.001560536 13 1 -0.000111283 0.003758245 0.018023770 14 6 -0.005018116 -0.013999463 -0.005984013 15 1 0.002923011 0.003673982 0.024561313 16 1 -0.000134350 0.000219174 -0.000063473 ------------------------------------------------------------------- Cartesian Forces: Max 0.024561313 RMS 0.008194326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010822364 RMS 0.003512519 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02517 -0.00094 0.00237 0.00839 0.01158 Eigenvalues --- 0.01352 0.01454 0.01492 0.01664 0.01722 Eigenvalues --- 0.01840 0.02008 0.02042 0.02215 0.02295 Eigenvalues --- 0.02677 0.03540 0.04545 0.05702 0.06734 Eigenvalues --- 0.07972 0.09358 0.09738 0.10311 0.12312 Eigenvalues --- 0.12992 0.14784 0.15180 0.29293 0.31973 Eigenvalues --- 0.34881 0.35160 0.36032 0.38720 0.39022 Eigenvalues --- 0.40253 0.40313 0.40341 0.40359 0.44214 Eigenvalues --- 0.44534 0.52842 Eigenvectors required to have negative eigenvalues: R7 R12 A12 A28 A18 1 0.41814 -0.40882 -0.22531 0.21195 0.19281 A35 D36 D2 D5 D46 1 -0.18412 0.15475 0.14623 0.14499 -0.14429 RFO step: Lambda0=1.497405137D-05 Lambda=-3.28551943D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.03450259 RMS(Int)= 0.00096180 Iteration 2 RMS(Cart)= 0.00069808 RMS(Int)= 0.00047995 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00047995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00005 0.00000 0.00006 0.00006 2.03319 R2 2.60848 -0.00332 0.00000 -0.00204 -0.00257 2.60591 R3 2.60993 -0.00793 0.00000 -0.00406 -0.00401 2.60592 R4 4.86217 0.00354 0.00000 0.03180 0.03168 4.89385 R5 2.02620 0.00004 0.00000 0.00013 0.00013 2.02633 R6 2.01411 -0.00279 0.00000 -0.00389 -0.00335 2.01075 R7 4.45612 -0.00709 0.00000 -0.09631 -0.09723 4.35888 R8 3.99900 0.00777 0.00000 0.07075 0.07144 4.07044 R9 4.12874 0.01082 0.00000 0.08537 0.08536 4.21410 R10 2.01511 -0.00342 0.00000 -0.00345 -0.00306 2.01205 R11 2.02575 0.00005 0.00000 0.00012 0.00012 2.02587 R12 4.56567 -0.00786 0.00000 -0.11342 -0.11413 4.45154 R13 4.22807 0.00844 0.00000 0.07189 0.07213 4.30020 R14 4.27196 0.00650 0.00000 0.05616 0.05648 4.32844 R15 2.03378 0.00006 0.00000 0.00034 0.00034 2.03412 R16 2.61052 -0.00735 0.00000 -0.00388 -0.00388 2.60664 R17 2.60778 -0.00454 0.00000 -0.00249 -0.00255 2.60523 R18 2.02596 0.00011 0.00000 0.00021 0.00021 2.02617 R19 2.01444 -0.00322 0.00000 -0.00367 -0.00297 2.01147 R20 2.01104 -0.00432 0.00000 -0.00504 -0.00460 2.00644 R21 2.02591 0.00000 0.00000 0.00006 0.00006 2.02597 A1 2.06593 0.00092 0.00000 0.00442 0.00446 2.07039 A2 2.05815 0.00024 0.00000 0.00182 0.00184 2.05999 A3 1.83228 -0.00323 0.00000 -0.04478 -0.04439 1.78789 A4 2.15894 -0.00117 0.00000 -0.00646 -0.00660 2.15234 A5 1.89046 0.00109 0.00000 0.01751 0.01709 1.90754 A6 2.11959 -0.00028 0.00000 -0.00067 -0.00098 2.11861 A7 2.11547 0.00039 0.00000 -0.00172 -0.00277 2.11270 A8 1.79135 -0.00072 0.00000 -0.00909 -0.00948 1.78188 A9 2.04226 -0.00075 0.00000 -0.00418 -0.00465 2.03761 A10 1.81993 -0.00187 0.00000 -0.01572 -0.01611 1.80382 A11 1.55952 -0.00212 0.00000 -0.02399 -0.02325 1.53627 A12 1.64211 0.00825 0.00000 0.09422 0.09366 1.73577 A13 2.11194 0.00007 0.00000 -0.00290 -0.00334 2.10860 A14 2.11907 -0.00029 0.00000 -0.00005 -0.00031 2.11876 A15 1.78622 -0.00156 0.00000 -0.01577 -0.01626 1.76996 A16 1.59723 -0.00204 0.00000 -0.02544 -0.02479 1.57244 A17 2.04634 -0.00027 0.00000 -0.00271 -0.00338 2.04295 A18 1.65427 0.00675 0.00000 0.08764 0.08678 1.74104 A19 1.80479 -0.00066 0.00000 -0.01041 -0.01069 1.79410 A20 1.56188 -0.00037 0.00000 -0.01168 -0.01141 1.55047 A21 2.05524 -0.00013 0.00000 0.00067 0.00079 2.05604 A22 2.05662 -0.00017 0.00000 -0.00001 0.00013 2.05674 A23 2.17101 0.00028 0.00000 -0.00102 -0.00138 2.16962 A24 1.77332 -0.00041 0.00000 -0.00823 -0.00870 1.76462 A25 1.85069 -0.00190 0.00000 -0.01933 -0.01969 1.83100 A26 1.58250 -0.00074 0.00000 -0.01698 -0.01679 1.56572 A27 1.61219 -0.00181 0.00000 -0.02199 -0.02164 1.59055 A28 1.63186 0.00757 0.00000 0.09470 0.09407 1.72593 A29 2.11671 -0.00055 0.00000 -0.00151 -0.00185 2.11487 A30 2.11576 0.00012 0.00000 -0.00164 -0.00220 2.11356 A31 2.04333 -0.00021 0.00000 -0.00394 -0.00473 2.03860 A32 1.83651 -0.00238 0.00000 -0.01911 -0.01941 1.81710 A33 1.80718 -0.00057 0.00000 -0.00781 -0.00850 1.79868 A34 1.66127 -0.00229 0.00000 -0.02399 -0.02351 1.63776 A35 1.57715 0.00675 0.00000 0.08405 0.08337 1.66053 A36 1.54681 -0.00074 0.00000 -0.01279 -0.01259 1.53421 A37 2.11386 0.00009 0.00000 0.00051 -0.00033 2.11353 A38 2.12094 0.00011 0.00000 -0.00074 -0.00091 2.12003 A39 2.04509 -0.00051 0.00000 -0.00376 -0.00396 2.04114 A40 1.78003 -0.00641 0.00000 -0.07812 -0.07775 1.70228 D1 0.02844 0.00115 0.00000 0.01784 0.01776 0.04620 D2 3.05036 -0.00544 0.00000 -0.04912 -0.04917 3.00119 D3 -1.99047 0.00428 0.00000 0.04565 0.04630 -1.94416 D4 -3.13280 0.00069 0.00000 0.00423 0.00402 -3.12878 D5 -0.11087 -0.00589 0.00000 -0.06272 -0.06291 -0.17379 D6 1.13148 0.00383 0.00000 0.03205 0.03256 1.16404 D7 -3.05783 0.00370 0.00000 0.03737 0.03738 -3.02045 D8 -0.03537 -0.00127 0.00000 -0.02024 -0.02025 -0.05562 D9 1.95981 -0.00347 0.00000 -0.04572 -0.04633 1.91348 D10 1.54112 -0.00296 0.00000 -0.04948 -0.04876 1.49237 D11 0.10333 0.00415 0.00000 0.05089 0.05102 0.15434 D12 3.12579 -0.00083 0.00000 -0.00672 -0.00661 3.11917 D13 -1.16222 -0.00302 0.00000 -0.03219 -0.03269 -1.19491 D14 -1.58091 -0.00252 0.00000 -0.03596 -0.03512 -1.61603 D15 1.14977 0.00693 0.00000 0.08126 0.08111 1.23088 D16 -2.11096 0.00195 0.00000 0.02365 0.02348 -2.08748 D17 -0.11578 -0.00025 0.00000 -0.00183 -0.00260 -0.11838 D18 -0.53447 0.00026 0.00000 -0.00559 -0.00503 -0.53949 D19 -3.07949 -0.00028 0.00000 -0.00970 -0.00996 -3.08945 D20 -0.86616 -0.00134 0.00000 -0.02481 -0.02506 -0.89123 D21 -0.84045 -0.00146 0.00000 -0.01365 -0.01386 -0.85431 D22 -3.08366 -0.00003 0.00000 0.00144 0.00140 -3.08226 D23 -3.06564 0.00011 0.00000 -0.00091 -0.00083 -3.06647 D24 0.97434 0.00154 0.00000 0.01419 0.01443 0.98876 D25 0.90445 0.00204 0.00000 0.02031 0.02033 0.92478 D26 3.13196 0.00028 0.00000 0.00501 0.00479 3.13675 D27 3.11956 0.00069 0.00000 0.00825 0.00810 3.12766 D28 -0.93611 -0.00107 0.00000 -0.00705 -0.00744 -0.94356 D29 2.01470 -0.00388 0.00000 -0.04884 -0.04961 1.96509 D30 1.59820 -0.00341 0.00000 -0.05280 -0.05226 1.54594 D31 -0.02816 -0.00081 0.00000 -0.01664 -0.01671 -0.04487 D32 -3.03564 0.00502 0.00000 0.04765 0.04752 -2.98813 D33 -1.09915 -0.00286 0.00000 -0.03321 -0.03389 -1.13305 D34 -1.51565 -0.00239 0.00000 -0.03717 -0.03655 -1.55220 D35 3.14118 0.00021 0.00000 -0.00101 -0.00100 3.14018 D36 0.13369 0.00603 0.00000 0.06328 0.06323 0.19692 D37 -2.01806 0.00339 0.00000 0.04088 0.04156 -1.97650 D38 -1.57687 0.00300 0.00000 0.04424 0.04346 -1.53341 D39 3.07326 -0.00355 0.00000 -0.03995 -0.04013 3.03313 D40 0.02132 0.00073 0.00000 0.01431 0.01414 0.03546 D41 1.09577 0.00237 0.00000 0.02525 0.02585 1.12162 D42 1.53696 0.00198 0.00000 0.02861 0.02775 1.56471 D43 -0.09609 -0.00457 0.00000 -0.05558 -0.05584 -0.15193 D44 3.13515 -0.00028 0.00000 -0.00132 -0.00157 3.13358 D45 -0.58938 0.00149 0.00000 0.01099 0.00957 -0.57981 D46 1.09101 0.00292 0.00000 0.03405 0.03309 1.12410 D47 -2.13648 -0.00116 0.00000 -0.01780 -0.01868 -2.15515 Item Value Threshold Converged? Maximum Force 0.010822 0.000450 NO RMS Force 0.003513 0.000300 NO Maximum Displacement 0.110423 0.001800 NO RMS Displacement 0.034573 0.001200 NO Predicted change in Energy=-1.262416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077105 -1.450853 -1.737539 2 1 0 -0.109042 -2.505445 -1.526779 3 6 0 1.152404 -0.839546 -1.864895 4 1 0 2.064200 -1.400095 -1.799959 5 1 0 1.232470 0.168295 -2.196615 6 6 0 -1.273804 -0.771739 -1.828825 7 1 0 -1.301189 0.245307 -2.142699 8 1 0 -2.213103 -1.281625 -1.745094 9 6 0 0.007577 1.162404 -0.006563 10 1 0 0.014125 2.226132 -0.171175 11 6 0 -1.215896 0.539601 0.127225 12 1 0 -2.129238 1.100965 0.110135 13 1 0 -1.284240 -0.479200 0.427835 14 6 0 1.219601 0.505589 0.007696 15 1 0 1.282753 -0.523391 0.261769 16 1 0 2.144576 1.035227 -0.107614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075920 0.000000 3 C 1.378988 2.116787 0.000000 4 H 2.142816 2.453449 1.072290 0.000000 5 H 2.132458 3.065488 1.064045 1.819054 0.000000 6 C 1.378992 2.110364 2.427423 3.396754 2.701914 7 H 2.130609 3.060589 2.697072 3.761736 2.535402 8 H 2.142705 2.443863 3.396531 4.279296 3.765383 9 C 3.135691 3.972124 2.961727 3.743310 2.699063 10 H 3.997755 4.923480 3.682763 4.472725 3.133922 11 C 2.955690 3.637741 3.388131 4.270303 3.395968 12 H 3.759910 4.445995 4.293658 5.242965 4.182350 13 H 2.662730 3.050782 3.365069 4.125914 3.693348 14 C 2.924886 3.631285 2.306621 2.759093 2.230005 15 H 2.589716 3.010736 2.153983 2.372760 2.554331 16 H 3.711215 4.430483 2.754490 2.966696 2.438736 6 7 8 9 10 6 C 0.000000 7 H 1.064729 0.000000 8 H 1.072044 1.822415 0.000000 9 C 2.950166 2.667772 3.731915 0.000000 10 H 3.659753 3.088791 4.443211 1.076410 0.000000 11 C 2.355652 2.290511 2.795866 1.379373 2.108645 12 H 2.828136 2.548152 3.020868 2.140881 2.437036 13 H 2.275566 2.670738 2.495655 2.133625 3.059966 14 C 3.349843 3.323602 4.248514 1.378627 2.108420 15 H 3.311833 3.612356 4.101637 2.130723 3.058878 16 H 4.232377 4.079074 5.199857 2.143164 2.441540 11 12 13 14 15 11 C 0.000000 12 H 1.072201 0.000000 13 H 1.064422 1.819856 0.000000 14 C 2.438666 3.402894 2.723150 0.000000 15 H 2.718695 3.781958 2.572738 1.061763 0.000000 16 H 3.404933 4.279862 3.786420 1.072097 1.818921 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 -1.542517 -0.057566 -0.242801 2 1 0 -2.184221 -0.103683 -1.105177 3 6 0 -1.180580 1.180079 0.245914 4 1 0 -1.558240 2.084517 -0.189024 5 1 0 -0.654870 1.274419 1.166197 6 6 0 -1.092927 -1.245271 0.294641 7 1 0 -0.547847 -1.258359 1.209171 8 1 0 -1.410350 -2.191240 -0.097358 9 6 0 1.556825 0.049672 0.221030 10 1 0 2.236362 0.070257 1.055575 11 6 0 1.190629 -1.182116 -0.280235 12 1 0 1.600949 -2.088356 0.119741 13 1 0 0.635879 -1.264696 -1.184905 14 6 0 1.072117 1.253406 -0.244475 15 1 0 0.477925 1.302444 -1.123038 16 1 0 1.383132 2.185471 0.184378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6520552 3.3164164 2.1436293 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 224.6148069182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.577617422 A.U. after 13 cycles Convg = 0.1552D-08 -V/T = 2.0018 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 -0.003934655 0.001020165 -0.014313999 2 1 0.000911475 0.000776196 0.004173769 3 6 -0.003854436 0.014926328 0.006648992 4 1 0.000049381 -0.000032830 0.000876186 5 1 0.000355921 -0.003260981 -0.019069282 6 6 0.005708202 0.013185071 0.010775198 7 1 -0.001726103 -0.002915709 -0.016657789 8 1 -0.000109263 0.000017654 0.000457792 9 6 -0.001442210 0.000994151 0.010006483 10 1 -0.000212184 -0.000650457 -0.004428406 11 6 0.006079058 -0.014499693 -0.009163034 12 1 -0.000169586 0.000006213 -0.001223003 13 1 -0.000416998 0.002736235 0.016511254 14 6 -0.004012677 -0.015080081 -0.008415077 15 1 0.002868453 0.002433696 0.023631154 16 1 -0.000094379 0.000344040 0.000189763 ------------------------------------------------------------------- Cartesian Forces: Max 0.023631154 RMS 0.008078168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009491838 RMS 0.003220608 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02507 0.00054 0.00237 0.00840 0.01157 Eigenvalues --- 0.01351 0.01451 0.01489 0.01662 0.01751 Eigenvalues --- 0.01843 0.01994 0.02038 0.02221 0.02288 Eigenvalues --- 0.02666 0.03532 0.04526 0.05687 0.06692 Eigenvalues --- 0.07935 0.09337 0.09724 0.10278 0.12264 Eigenvalues --- 0.12936 0.14737 0.15156 0.29224 0.31519 Eigenvalues --- 0.34450 0.34760 0.35733 0.38717 0.39021 Eigenvalues --- 0.40251 0.40312 0.40339 0.40357 0.44202 Eigenvalues --- 0.44484 0.52886 Eigenvectors required to have negative eigenvalues: R7 R12 A12 A28 A18 1 0.42516 -0.40802 -0.22660 0.20580 0.18593 A35 D36 D2 D5 D46 1 -0.18294 0.15303 0.14741 0.14674 -0.14436 RFO step: Lambda0=3.391164177D-05 Lambda=-3.09531922D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.03452815 RMS(Int)= 0.00097031 Iteration 2 RMS(Cart)= 0.00069967 RMS(Int)= 0.00048001 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00048001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03319 0.00003 0.00000 -0.00007 -0.00007 2.03313 R2 2.60591 -0.00160 0.00000 -0.00155 -0.00206 2.60385 R3 2.60592 -0.00492 0.00000 -0.00077 -0.00071 2.60520 R4 4.89385 0.00335 0.00000 0.03360 0.03348 4.92733 R5 2.02633 0.00011 0.00000 0.00042 0.00042 2.02675 R6 2.01075 -0.00160 0.00000 -0.00138 -0.00088 2.00987 R7 4.35888 -0.00740 0.00000 -0.09559 -0.09628 4.26260 R8 4.07044 0.00710 0.00000 0.07343 0.07396 4.14439 R9 4.21410 0.00949 0.00000 0.08337 0.08326 4.29736 R10 2.01205 -0.00201 0.00000 -0.00118 -0.00079 2.01126 R11 2.02587 0.00012 0.00000 0.00032 0.00032 2.02619 R12 4.45154 -0.00807 0.00000 -0.12230 -0.12281 4.32873 R13 4.30020 0.00745 0.00000 0.06837 0.06847 4.36867 R14 4.32844 0.00583 0.00000 0.05345 0.05369 4.38212 R15 2.03412 0.00003 0.00000 0.00010 0.00010 2.03422 R16 2.60664 -0.00452 0.00000 -0.00057 -0.00060 2.60604 R17 2.60523 -0.00264 0.00000 -0.00215 -0.00222 2.60301 R18 2.02617 0.00017 0.00000 0.00043 0.00043 2.02660 R19 2.01147 -0.00197 0.00000 -0.00118 -0.00050 2.01097 R20 2.00644 -0.00258 0.00000 -0.00232 -0.00190 2.00455 R21 2.02597 0.00007 0.00000 0.00035 0.00035 2.02632 A1 2.07039 0.00081 0.00000 0.00479 0.00479 2.07519 A2 2.05999 0.00025 0.00000 0.00209 0.00203 2.06202 A3 1.78789 -0.00330 0.00000 -0.04410 -0.04369 1.74420 A4 2.15234 -0.00108 0.00000 -0.00739 -0.00749 2.14485 A5 1.90754 0.00109 0.00000 0.01324 0.01278 1.92032 A6 2.11861 -0.00033 0.00000 -0.00158 -0.00191 2.11670 A7 2.11270 0.00004 0.00000 -0.00358 -0.00461 2.10809 A8 1.78188 -0.00080 0.00000 -0.00995 -0.01040 1.77148 A9 2.03761 -0.00067 0.00000 -0.00510 -0.00561 2.03200 A10 1.80382 -0.00168 0.00000 -0.01426 -0.01463 1.78919 A11 1.53627 -0.00189 0.00000 -0.02045 -0.01975 1.51652 A12 1.73577 0.00806 0.00000 0.09108 0.09057 1.82633 A13 2.10860 -0.00008 0.00000 -0.00438 -0.00494 2.10366 A14 2.11876 -0.00029 0.00000 -0.00101 -0.00130 2.11746 A15 1.76996 -0.00147 0.00000 -0.01376 -0.01429 1.75567 A16 1.57244 -0.00186 0.00000 -0.02256 -0.02185 1.55059 A17 2.04295 -0.00034 0.00000 -0.00371 -0.00449 2.03846 A18 1.74104 0.00661 0.00000 0.08861 0.08776 1.82880 A19 1.79410 -0.00073 0.00000 -0.01170 -0.01202 1.78208 A20 1.55047 -0.00049 0.00000 -0.01141 -0.01119 1.53928 A21 2.05604 0.00003 0.00000 0.00162 0.00171 2.05775 A22 2.05674 0.00000 0.00000 0.00156 0.00168 2.05843 A23 2.16962 -0.00007 0.00000 -0.00388 -0.00426 2.16537 A24 1.76462 -0.00049 0.00000 -0.00740 -0.00792 1.75670 A25 1.83100 -0.00177 0.00000 -0.02017 -0.02056 1.81044 A26 1.56572 -0.00087 0.00000 -0.01612 -0.01584 1.54988 A27 1.59055 -0.00169 0.00000 -0.02106 -0.02074 1.56981 A28 1.72593 0.00740 0.00000 0.09590 0.09527 1.82120 A29 2.11487 -0.00053 0.00000 -0.00251 -0.00288 2.11199 A30 2.11356 -0.00006 0.00000 -0.00361 -0.00429 2.10927 A31 2.03860 -0.00033 0.00000 -0.00495 -0.00583 2.03278 A32 1.81710 -0.00197 0.00000 -0.01786 -0.01816 1.79895 A33 1.79868 -0.00075 0.00000 -0.00835 -0.00904 1.78964 A34 1.63776 -0.00198 0.00000 -0.02124 -0.02084 1.61692 A35 1.66053 0.00671 0.00000 0.08241 0.08181 1.74234 A36 1.53421 -0.00083 0.00000 -0.01157 -0.01136 1.52286 A37 2.11353 0.00001 0.00000 -0.00059 -0.00138 2.11215 A38 2.12003 -0.00007 0.00000 -0.00137 -0.00158 2.11845 A39 2.04114 -0.00046 0.00000 -0.00478 -0.00512 2.03602 A40 1.70228 -0.00629 0.00000 -0.07725 -0.07689 1.62539 D1 0.04620 0.00132 0.00000 0.02052 0.02044 0.06665 D2 3.00119 -0.00496 0.00000 -0.04647 -0.04653 2.95466 D3 -1.94416 0.00423 0.00000 0.04712 0.04777 -1.89640 D4 -3.12878 0.00049 0.00000 0.00192 0.00171 -3.12707 D5 -0.17379 -0.00578 0.00000 -0.06507 -0.06527 -0.23905 D6 1.16404 0.00341 0.00000 0.02852 0.02903 1.19307 D7 -3.02045 0.00343 0.00000 0.03855 0.03857 -2.98187 D8 -0.05562 -0.00146 0.00000 -0.02379 -0.02380 -0.07942 D9 1.91348 -0.00362 0.00000 -0.04934 -0.05003 1.86345 D10 1.49237 -0.00317 0.00000 -0.05092 -0.05020 1.44217 D11 0.15434 0.00424 0.00000 0.05700 0.05712 0.21147 D12 3.11917 -0.00065 0.00000 -0.00535 -0.00525 3.11392 D13 -1.19491 -0.00281 0.00000 -0.03090 -0.03148 -1.22639 D14 -1.61603 -0.00236 0.00000 -0.03248 -0.03164 -1.64767 D15 1.23088 0.00674 0.00000 0.08472 0.08457 1.31545 D16 -2.08748 0.00185 0.00000 0.02238 0.02220 -2.06528 D17 -0.11838 -0.00030 0.00000 -0.00317 -0.00403 -0.12241 D18 -0.53949 0.00014 0.00000 -0.00475 -0.00420 -0.54369 D19 -3.08945 -0.00053 0.00000 -0.00934 -0.00967 -3.09912 D20 -0.89123 -0.00162 0.00000 -0.02602 -0.02627 -0.91750 D21 -0.85431 -0.00150 0.00000 -0.01365 -0.01389 -0.86820 D22 -3.08226 -0.00009 0.00000 0.00076 0.00072 -3.08154 D23 -3.06647 -0.00003 0.00000 -0.00100 -0.00093 -3.06740 D24 0.98876 0.00139 0.00000 0.01341 0.01368 1.00244 D25 0.92478 0.00192 0.00000 0.02095 0.02102 0.94581 D26 3.13675 0.00030 0.00000 0.00564 0.00543 -3.14100 D27 3.12766 0.00066 0.00000 0.00906 0.00889 3.13655 D28 -0.94356 -0.00096 0.00000 -0.00625 -0.00670 -0.95026 D29 1.96509 -0.00394 0.00000 -0.05238 -0.05320 1.91189 D30 1.54594 -0.00356 0.00000 -0.05424 -0.05366 1.49228 D31 -0.04487 -0.00105 0.00000 -0.01985 -0.01992 -0.06479 D32 -2.98813 0.00458 0.00000 0.04795 0.04785 -2.94027 D33 -1.13305 -0.00275 0.00000 -0.03285 -0.03360 -1.16664 D34 -1.55220 -0.00236 0.00000 -0.03471 -0.03405 -1.58625 D35 3.14018 0.00015 0.00000 -0.00032 -0.00031 3.13986 D36 0.19692 0.00578 0.00000 0.06748 0.06746 0.26438 D37 -1.97650 0.00354 0.00000 0.04358 0.04427 -1.93223 D38 -1.53341 0.00314 0.00000 0.04439 0.04365 -1.48975 D39 3.03313 -0.00354 0.00000 -0.03946 -0.03965 2.99349 D40 0.03546 0.00096 0.00000 0.01771 0.01754 0.05299 D41 1.12162 0.00234 0.00000 0.02404 0.02466 1.14628 D42 1.56471 0.00195 0.00000 0.02486 0.02404 1.58875 D43 -0.15193 -0.00473 0.00000 -0.05900 -0.05926 -0.21119 D44 3.13358 -0.00024 0.00000 -0.00182 -0.00208 3.13150 D45 -0.57981 0.00097 0.00000 0.00772 0.00639 -0.57342 D46 1.12410 0.00280 0.00000 0.03369 0.03271 1.15681 D47 -2.15515 -0.00147 0.00000 -0.02075 -0.02162 -2.17677 Item Value Threshold Converged? Maximum Force 0.009492 0.000450 NO RMS Force 0.003221 0.000300 NO Maximum Displacement 0.106714 0.001800 NO RMS Displacement 0.034567 0.001200 NO Predicted change in Energy=-1.215659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079065 -1.417578 -1.718414 2 1 0 -0.113882 -2.465763 -1.478363 3 6 0 1.148150 -0.805885 -1.853961 4 1 0 2.060171 -1.365987 -1.784815 5 1 0 1.225384 0.176932 -2.253086 6 6 0 -1.271704 -0.733251 -1.817835 7 1 0 -1.294050 0.262513 -2.192950 8 1 0 -2.213304 -1.239056 -1.732996 9 6 0 0.006898 1.128081 -0.024143 10 1 0 0.008260 2.186895 -0.218274 11 6 0 -1.212497 0.498635 0.112475 12 1 0 -2.128109 1.056394 0.086675 13 1 0 -1.274123 -0.497435 0.481904 14 6 0 1.219450 0.475055 0.001346 15 1 0 1.289787 -0.534973 0.317747 16 1 0 2.142724 1.007046 -0.118407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075885 0.000000 3 C 1.377897 2.118725 0.000000 4 H 2.140888 2.455591 1.072510 0.000000 5 H 2.128362 3.062297 1.063577 1.815695 0.000000 6 C 1.378614 2.111254 2.421214 3.391583 2.693200 7 H 2.126989 3.057274 2.687142 3.750918 2.521604 8 H 2.141741 2.444836 3.391407 4.275673 3.755008 9 C 3.059137 3.878796 2.896707 3.679167 2.712485 10 H 3.905160 4.821822 3.596047 4.391738 3.108343 11 C 2.882480 3.539121 3.337858 4.217449 3.412130 12 H 3.684761 4.348798 4.238871 5.187687 4.182564 13 H 2.667626 3.010502 3.379173 4.124308 3.765962 14 C 2.868061 3.551862 2.255671 2.699374 2.274066 15 H 2.607432 2.987348 2.193119 2.388481 2.668359 16 H 3.657208 4.359146 2.699637 2.900865 2.467277 6 7 8 9 10 6 C 0.000000 7 H 1.064311 0.000000 8 H 1.072215 1.819696 0.000000 9 C 2.883871 2.673088 3.667807 0.000000 10 H 3.567093 3.049361 4.355097 1.076465 0.000000 11 C 2.290664 2.318920 2.725242 1.379055 2.109471 12 H 2.750167 2.553937 2.930453 2.139083 2.436206 13 H 2.311799 2.780785 2.517508 2.130587 3.056204 14 C 3.312894 3.343321 4.210691 1.377452 2.108462 15 H 3.340847 3.689960 4.119821 2.128013 3.055846 16 H 4.192255 4.082827 5.160121 2.141328 2.440892 11 12 13 14 15 11 C 0.000000 12 H 1.072430 0.000000 13 H 1.064158 1.816558 0.000000 14 C 2.434599 3.398733 2.719297 0.000000 15 H 2.715126 3.777282 2.569434 1.060761 0.000000 16 H 3.401367 4.276038 3.781359 1.072283 1.815366 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 -1.501967 -0.051275 -0.255632 2 1 0 -2.107116 -0.096077 -1.144066 3 6 0 -1.146108 1.181658 0.246203 4 1 0 -1.509976 2.088752 -0.195451 5 1 0 -0.697083 1.269621 1.206325 6 6 0 -1.067532 -1.237772 0.295791 7 1 0 -0.592654 -1.249471 1.248216 8 1 0 -1.380342 -2.183890 -0.100007 9 6 0 1.516537 0.041022 0.232668 10 1 0 2.160720 0.052092 1.095038 11 6 0 1.148389 -1.184238 -0.282111 12 1 0 1.540022 -2.095281 0.126214 13 1 0 0.669447 -1.256462 -1.229649 14 6 0 1.054760 1.248254 -0.243491 15 1 0 0.529478 1.308293 -1.163103 16 1 0 1.363027 2.176524 0.195913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6357188 3.4624878 2.2143584 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 226.2107395377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.589545639 A.U. after 12 cycles Convg = 0.5332D-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 -0.003047800 -0.001298075 -0.015619598 2 1 0.001072478 0.001047064 0.004764953 3 6 -0.002703102 0.014357343 0.007126295 4 1 0.000066145 -0.000126646 0.000644939 5 1 0.000505686 -0.002481684 -0.016605870 6 6 0.004131081 0.013883431 0.012640914 7 1 -0.001849722 -0.002281745 -0.015169954 8 1 -0.000167789 -0.000036651 0.000288959 9 6 -0.000424684 0.003703172 0.011197433 10 1 -0.000220051 -0.000927456 -0.005056739 11 6 0.004228330 -0.015022826 -0.010249903 12 1 -0.000185569 0.000086808 -0.000773428 13 1 -0.000661420 0.002065060 0.014516812 14 6 -0.003362093 -0.015134358 -0.010017760 15 1 0.002696480 0.001686388 0.021893414 16 1 -0.000077970 0.000480174 0.000419532 ------------------------------------------------------------------- Cartesian Forces: Max 0.021893414 RMS 0.007900713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008033954 RMS 0.002899591 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02497 0.00230 0.00356 0.00852 0.01160 Eigenvalues --- 0.01350 0.01446 0.01485 0.01658 0.01786 Eigenvalues --- 0.01877 0.01986 0.02041 0.02240 0.02277 Eigenvalues --- 0.02649 0.03519 0.04500 0.05664 0.06629 Eigenvalues --- 0.07884 0.09307 0.09703 0.10229 0.12193 Eigenvalues --- 0.12864 0.14671 0.15120 0.29107 0.30892 Eigenvalues --- 0.33842 0.34256 0.35324 0.38713 0.39021 Eigenvalues --- 0.40248 0.40310 0.40336 0.40355 0.44183 Eigenvalues --- 0.44409 0.52933 Eigenvectors required to have negative eigenvalues: R7 R12 A12 A28 A18 1 0.42101 -0.41711 -0.22041 0.20770 0.18655 A35 D36 D2 D32 D5 1 -0.17451 0.15558 0.14499 0.14423 0.14381 RFO step: Lambda0=2.046119317D-06 Lambda=-2.69942504D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.03408106 RMS(Int)= 0.00099652 Iteration 2 RMS(Cart)= 0.00070686 RMS(Int)= 0.00051015 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00051015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00001 0.00000 -0.00027 -0.00027 2.03286 R2 2.60385 -0.00057 0.00000 0.00124 0.00061 2.60446 R3 2.60520 -0.00258 0.00000 -0.00052 -0.00045 2.60475 R4 4.92733 0.00313 0.00000 0.03701 0.03693 4.96427 R5 2.02675 0.00016 0.00000 0.00063 0.00063 2.02738 R6 2.00987 -0.00063 0.00000 0.00102 0.00155 2.01142 R7 4.26260 -0.00703 0.00000 -0.11031 -0.11083 4.15177 R8 4.14439 0.00639 0.00000 0.07469 0.07510 4.21949 R9 4.29736 0.00800 0.00000 0.07762 0.07744 4.37481 R10 2.01126 -0.00090 0.00000 0.00116 0.00151 2.01277 R11 2.02619 0.00019 0.00000 0.00070 0.00070 2.02690 R12 4.32873 -0.00803 0.00000 -0.11780 -0.11801 4.21072 R13 4.36867 0.00623 0.00000 0.06225 0.06220 4.43087 R14 4.38212 0.00496 0.00000 0.05054 0.05066 4.43278 R15 2.03422 0.00000 0.00000 -0.00020 -0.00020 2.03403 R16 2.60604 -0.00226 0.00000 -0.00024 -0.00030 2.60573 R17 2.60301 -0.00133 0.00000 0.00131 0.00122 2.60423 R18 2.02660 0.00022 0.00000 0.00082 0.00082 2.02741 R19 2.01097 -0.00100 0.00000 0.00114 0.00173 2.01270 R20 2.00455 -0.00116 0.00000 0.00066 0.00119 2.00574 R21 2.02632 0.00012 0.00000 0.00059 0.00059 2.02691 A1 2.07519 0.00067 0.00000 0.00442 0.00428 2.07946 A2 2.06202 0.00030 0.00000 0.00323 0.00304 2.06505 A3 1.74420 -0.00316 0.00000 -0.04761 -0.04708 1.69712 A4 2.14485 -0.00102 0.00000 -0.00887 -0.00889 2.13596 A5 1.92032 0.00082 0.00000 0.00994 0.00937 1.92969 A6 2.11670 -0.00042 0.00000 -0.00345 -0.00387 2.11283 A7 2.10809 -0.00015 0.00000 -0.00578 -0.00705 2.10105 A8 1.77148 -0.00077 0.00000 -0.00771 -0.00822 1.76326 A9 2.03200 -0.00061 0.00000 -0.00604 -0.00663 2.02537 A10 1.78919 -0.00142 0.00000 -0.01602 -0.01646 1.77273 A11 1.51652 -0.00158 0.00000 -0.01955 -0.01883 1.49769 A12 1.82633 0.00731 0.00000 0.09494 0.09436 1.92069 A13 2.10366 -0.00018 0.00000 -0.00556 -0.00621 2.09745 A14 2.11746 -0.00037 0.00000 -0.00188 -0.00214 2.11532 A15 1.75567 -0.00121 0.00000 -0.01180 -0.01227 1.74339 A16 1.55059 -0.00152 0.00000 -0.01716 -0.01654 1.53405 A17 2.03846 -0.00040 0.00000 -0.00534 -0.00619 2.03228 A18 1.82880 0.00618 0.00000 0.08276 0.08207 1.91088 A19 1.78208 -0.00072 0.00000 -0.00968 -0.01001 1.77207 A20 1.53928 -0.00052 0.00000 -0.00923 -0.00904 1.53024 A21 2.05775 0.00021 0.00000 0.00339 0.00345 2.06120 A22 2.05843 0.00018 0.00000 0.00224 0.00234 2.06076 A23 2.16537 -0.00047 0.00000 -0.00704 -0.00752 2.15785 A24 1.75670 -0.00044 0.00000 -0.00733 -0.00782 1.74888 A25 1.81044 -0.00155 0.00000 -0.01648 -0.01684 1.79360 A26 1.54988 -0.00082 0.00000 -0.01327 -0.01298 1.53690 A27 1.56981 -0.00147 0.00000 -0.01695 -0.01668 1.55313 A28 1.82120 0.00691 0.00000 0.08907 0.08855 1.90974 A29 2.11199 -0.00057 0.00000 -0.00342 -0.00374 2.10825 A30 2.10927 -0.00020 0.00000 -0.00525 -0.00599 2.10328 A31 2.03278 -0.00042 0.00000 -0.00630 -0.00721 2.02557 A32 1.79895 -0.00153 0.00000 -0.01403 -0.01435 1.78459 A33 1.78964 -0.00079 0.00000 -0.01086 -0.01166 1.77797 A34 1.61692 -0.00159 0.00000 -0.01865 -0.01817 1.59875 A35 1.74234 0.00622 0.00000 0.08881 0.08817 1.83051 A36 1.52286 -0.00080 0.00000 -0.01160 -0.01144 1.51142 A37 2.11215 -0.00001 0.00000 -0.00186 -0.00298 2.10918 A38 2.11845 -0.00027 0.00000 -0.00342 -0.00371 2.11474 A39 2.03602 -0.00044 0.00000 -0.00592 -0.00642 2.02959 A40 1.62539 -0.00579 0.00000 -0.08060 -0.08021 1.54518 D1 0.06665 0.00144 0.00000 0.02645 0.02637 0.09302 D2 2.95466 -0.00421 0.00000 -0.04647 -0.04653 2.90813 D3 -1.89640 0.00400 0.00000 0.05400 0.05477 -1.84163 D4 -3.12707 0.00019 0.00000 -0.00170 -0.00192 -3.12899 D5 -0.23905 -0.00546 0.00000 -0.07462 -0.07482 -0.31388 D6 1.19307 0.00275 0.00000 0.02585 0.02648 1.21955 D7 -2.98187 0.00307 0.00000 0.03414 0.03418 -2.94770 D8 -0.07942 -0.00169 0.00000 -0.03029 -0.03028 -0.10970 D9 1.86345 -0.00364 0.00000 -0.05179 -0.05243 1.81102 D10 1.44217 -0.00321 0.00000 -0.05148 -0.05082 1.39135 D11 0.21147 0.00431 0.00000 0.06205 0.06221 0.27368 D12 3.11392 -0.00046 0.00000 -0.00238 -0.00224 3.11168 D13 -1.22639 -0.00240 0.00000 -0.02387 -0.02439 -1.25079 D14 -1.64767 -0.00198 0.00000 -0.02356 -0.02279 -1.67046 D15 1.31545 0.00638 0.00000 0.08655 0.08632 1.40177 D16 -2.06528 0.00161 0.00000 0.02211 0.02187 -2.04341 D17 -0.12241 -0.00033 0.00000 0.00062 -0.00028 -0.12270 D18 -0.54369 0.00009 0.00000 0.00093 0.00132 -0.54237 D19 -3.09912 -0.00069 0.00000 -0.01527 -0.01568 -3.11480 D20 -0.91750 -0.00175 0.00000 -0.03388 -0.03408 -0.95158 D21 -0.86820 -0.00151 0.00000 -0.01784 -0.01828 -0.88647 D22 -3.08154 -0.00016 0.00000 -0.00271 -0.00281 -3.08435 D23 -3.06740 -0.00014 0.00000 -0.00416 -0.00416 -3.07156 D24 1.00244 0.00122 0.00000 0.01097 0.01131 1.01375 D25 0.94581 0.00177 0.00000 0.01674 0.01683 0.96264 D26 -3.14100 0.00031 0.00000 0.00301 0.00280 -3.13820 D27 3.13655 0.00061 0.00000 0.00630 0.00610 -3.14053 D28 -0.95026 -0.00085 0.00000 -0.00742 -0.00792 -0.95818 D29 1.91189 -0.00389 0.00000 -0.05406 -0.05481 1.85707 D30 1.49228 -0.00354 0.00000 -0.05408 -0.05353 1.43874 D31 -0.06479 -0.00135 0.00000 -0.02641 -0.02646 -0.09126 D32 -2.94027 0.00404 0.00000 0.04158 0.04151 -2.89876 D33 -1.16664 -0.00245 0.00000 -0.02720 -0.02787 -1.19451 D34 -1.58625 -0.00211 0.00000 -0.02721 -0.02659 -1.61284 D35 3.13986 0.00009 0.00000 0.00045 0.00048 3.14034 D36 0.26438 0.00547 0.00000 0.06844 0.06846 0.33284 D37 -1.93223 0.00351 0.00000 0.05097 0.05182 -1.88040 D38 -1.48975 0.00309 0.00000 0.04952 0.04873 -1.44102 D39 2.99349 -0.00326 0.00000 -0.04337 -0.04356 2.94993 D40 0.05299 0.00118 0.00000 0.02448 0.02429 0.07728 D41 1.14628 0.00207 0.00000 0.02414 0.02492 1.17120 D42 1.58875 0.00166 0.00000 0.02269 0.02183 1.61058 D43 -0.21119 -0.00469 0.00000 -0.07021 -0.07046 -0.28165 D44 3.13150 -0.00026 0.00000 -0.00236 -0.00261 3.12889 D45 -0.57342 0.00056 0.00000 0.00755 0.00602 -0.56740 D46 1.15681 0.00261 0.00000 0.04126 0.04017 1.19698 D47 -2.17677 -0.00161 0.00000 -0.02326 -0.02424 -2.20101 Item Value Threshold Converged? Maximum Force 0.008034 0.000450 NO RMS Force 0.002900 0.000300 NO Maximum Displacement 0.108685 0.001800 NO RMS Displacement 0.034108 0.001200 NO Predicted change in Energy=-1.117456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079928 -1.385018 -1.702079 2 1 0 -0.114352 -2.425520 -1.431171 3 6 0 1.144492 -0.767943 -1.841733 4 1 0 2.057423 -1.326643 -1.768254 5 1 0 1.216513 0.185738 -2.308902 6 6 0 -1.269595 -0.696648 -1.805806 7 1 0 -1.289272 0.276016 -2.239396 8 1 0 -2.212479 -1.200814 -1.720789 9 6 0 0.006351 1.095203 -0.040572 10 1 0 0.005774 2.147680 -0.266057 11 6 0 -1.209680 0.459999 0.097751 12 1 0 -2.126595 1.016148 0.066177 13 1 0 -1.266214 -0.511083 0.531553 14 6 0 1.218092 0.439638 -0.007820 15 1 0 1.292681 -0.547396 0.375261 16 1 0 2.140877 0.972266 -0.131259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075742 0.000000 3 C 1.378220 2.121512 0.000000 4 H 2.139171 2.457185 1.072841 0.000000 5 H 2.125151 3.059458 1.064397 1.812933 0.000000 6 C 1.378376 2.112803 2.415407 3.386347 2.685599 7 H 2.123736 3.054825 2.677909 3.740435 2.508374 8 H 2.140574 2.446615 3.386926 4.272020 3.745183 9 C 2.986561 3.787324 2.830347 3.613464 2.727076 10 H 3.814375 4.720813 3.504324 4.305436 3.080311 11 C 2.814217 3.444353 3.288095 4.165096 3.428354 12 H 3.616790 4.258667 4.186061 5.134180 4.184131 13 H 2.675845 2.973910 3.392634 4.123204 3.836363 14 C 2.807977 3.465611 2.197022 2.631227 2.315048 15 H 2.626977 2.961467 2.232860 2.405559 2.783526 16 H 3.599477 4.280277 2.635684 2.823420 2.493031 6 7 8 9 10 6 C 0.000000 7 H 1.065111 0.000000 8 H 1.072587 1.817221 0.000000 9 C 2.820428 2.680399 3.608051 0.000000 10 H 3.476721 3.012364 4.271920 1.076360 0.000000 11 C 2.228217 2.345729 2.659134 1.378894 2.111386 12 H 2.678140 2.562142 2.848779 2.137078 2.436748 13 H 2.344715 2.880662 2.538541 2.127652 3.053384 14 C 3.272993 3.360592 4.170631 1.378099 2.110405 15 H 3.368172 3.765756 4.136004 2.127368 3.054644 16 H 4.149782 4.085943 5.118651 2.139986 2.440990 11 12 13 14 15 11 C 0.000000 12 H 1.072861 0.000000 13 H 1.065073 1.813633 0.000000 14 C 2.430152 3.394815 2.714143 0.000000 15 H 2.711764 3.772486 2.563921 1.061390 0.000000 16 H 3.397218 4.272261 3.774640 1.072595 1.812559 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 -1.463189 -0.046419 -0.268339 2 1 0 -2.027683 -0.087925 -1.183131 3 6 0 -1.109856 1.181940 0.247200 4 1 0 -1.459618 2.091694 -0.201133 5 1 0 -0.743660 1.262508 1.243368 6 6 0 -1.041591 -1.232044 0.294215 7 1 0 -0.638772 -1.243402 1.280151 8 1 0 -1.350191 -2.177876 -0.106548 9 6 0 1.477713 0.035057 0.245468 10 1 0 2.082147 0.041190 1.136071 11 6 0 1.110391 -1.184979 -0.281726 12 1 0 1.487270 -2.099122 0.134610 13 1 0 0.708604 -1.249823 -1.265974 14 6 0 1.030814 1.243566 -0.243349 15 1 0 0.582873 1.310245 -1.203272 16 1 0 1.333342 2.169784 0.205045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6212586 3.6173073 2.2877542 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 227.8453751901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.600377702 A.U. after 12 cycles Convg = 0.7758D-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 -0.003207301 -0.003604013 -0.016662711 2 1 0.001122343 0.001270836 0.005056359 3 6 -0.001295134 0.013647816 0.007880191 4 1 0.000090556 -0.000274084 0.000180390 5 1 0.000683403 -0.001877519 -0.013513715 6 6 0.003240209 0.012603065 0.012683904 7 1 -0.001932516 -0.001835015 -0.012674797 8 1 -0.000153649 -0.000127996 0.000193958 9 6 -0.000178094 0.005916426 0.012519006 10 1 -0.000251818 -0.001188606 -0.005405223 11 6 0.003177297 -0.013407634 -0.009808171 12 1 -0.000154983 0.000184775 -0.000465612 13 1 -0.000857803 0.001487326 0.011634182 14 6 -0.002625507 -0.014918719 -0.011669586 15 1 0.002370744 0.001493785 0.019246752 16 1 -0.000027747 0.000629560 0.000805074 ------------------------------------------------------------------- Cartesian Forces: Max 0.019246752 RMS 0.007438979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006773982 RMS 0.002454078 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02478 0.00235 0.00649 0.00905 0.01172 Eigenvalues --- 0.01346 0.01441 0.01484 0.01652 0.01791 Eigenvalues --- 0.01911 0.02000 0.02063 0.02262 0.02355 Eigenvalues --- 0.02638 0.03504 0.04463 0.05636 0.06541 Eigenvalues --- 0.07815 0.09263 0.09674 0.10164 0.12100 Eigenvalues --- 0.12780 0.14588 0.15065 0.28925 0.30119 Eigenvalues --- 0.33116 0.33666 0.34811 0.38708 0.39020 Eigenvalues --- 0.40245 0.40308 0.40332 0.40353 0.44155 Eigenvalues --- 0.44318 0.52989 Eigenvectors required to have negative eigenvalues: R7 R12 A12 A28 A35 1 0.43209 -0.40753 -0.22592 0.19820 -0.17753 A18 D36 D5 D2 D46 1 0.17665 0.15065 0.14885 0.14803 -0.14239 RFO step: Lambda0=4.449454499D-05 Lambda=-2.08276158D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.03326726 RMS(Int)= 0.00104958 Iteration 2 RMS(Cart)= 0.00075315 RMS(Int)= 0.00054928 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00054928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03286 0.00001 0.00000 -0.00044 -0.00044 2.03241 R2 2.60446 0.00072 0.00000 0.00068 0.00006 2.60452 R3 2.60475 -0.00120 0.00000 0.00445 0.00454 2.60930 R4 4.96427 0.00303 0.00000 0.05107 0.05100 5.01527 R5 2.02738 0.00023 0.00000 0.00117 0.00117 2.02854 R6 2.01142 0.00005 0.00000 0.00324 0.00364 2.01506 R7 4.15177 -0.00635 0.00000 -0.09557 -0.09584 4.05593 R8 4.21949 0.00534 0.00000 0.08400 0.08414 4.30363 R9 4.37481 0.00624 0.00000 0.07235 0.07217 4.44698 R10 2.01277 -0.00007 0.00000 0.00359 0.00404 2.01681 R11 2.02690 0.00021 0.00000 0.00094 0.00094 2.02783 R12 4.21072 -0.00677 0.00000 -0.13520 -0.13513 4.07558 R13 4.43087 0.00482 0.00000 0.05591 0.05569 4.48656 R14 4.43278 0.00401 0.00000 0.04639 0.04639 4.47917 R15 2.03403 -0.00003 0.00000 -0.00065 -0.00065 2.03338 R16 2.60573 -0.00095 0.00000 0.00469 0.00462 2.61036 R17 2.60423 -0.00003 0.00000 -0.00002 -0.00013 2.60410 R18 2.02741 0.00024 0.00000 0.00108 0.00108 2.02849 R19 2.01270 -0.00019 0.00000 0.00398 0.00466 2.01735 R20 2.00574 -0.00019 0.00000 0.00353 0.00413 2.00986 R21 2.02691 0.00020 0.00000 0.00107 0.00107 2.02798 A1 2.07946 0.00055 0.00000 0.00391 0.00358 2.08305 A2 2.06505 0.00033 0.00000 0.00251 0.00195 2.06700 A3 1.69712 -0.00277 0.00000 -0.04647 -0.04599 1.65113 A4 2.13596 -0.00099 0.00000 -0.00946 -0.00945 2.12650 A5 1.92969 0.00043 0.00000 -0.00291 -0.00359 1.92611 A6 2.11283 -0.00056 0.00000 -0.00560 -0.00598 2.10685 A7 2.10105 -0.00024 0.00000 -0.00647 -0.00772 2.09333 A8 1.76326 -0.00063 0.00000 -0.00699 -0.00749 1.75577 A9 2.02537 -0.00054 0.00000 -0.00755 -0.00820 2.01717 A10 1.77273 -0.00104 0.00000 -0.00957 -0.00997 1.76276 A11 1.49769 -0.00110 0.00000 -0.01094 -0.01032 1.48737 A12 1.92069 0.00618 0.00000 0.08258 0.08204 2.00273 A13 2.09745 -0.00007 0.00000 -0.00698 -0.00805 2.08940 A14 2.11532 -0.00050 0.00000 -0.00471 -0.00511 2.11021 A15 1.74339 -0.00082 0.00000 -0.00428 -0.00482 1.73857 A16 1.53405 -0.00101 0.00000 -0.00974 -0.00891 1.52514 A17 2.03228 -0.00049 0.00000 -0.00802 -0.00918 2.02310 A18 1.91088 0.00510 0.00000 0.08832 0.08756 1.99844 A19 1.77207 -0.00061 0.00000 -0.01268 -0.01305 1.75902 A20 1.53024 -0.00050 0.00000 -0.01096 -0.01090 1.51933 A21 2.06120 0.00037 0.00000 0.00445 0.00434 2.06554 A22 2.06076 0.00039 0.00000 0.00526 0.00517 2.06594 A23 2.15785 -0.00089 0.00000 -0.01287 -0.01344 2.14441 A24 1.74888 -0.00024 0.00000 -0.00144 -0.00194 1.74694 A25 1.79360 -0.00123 0.00000 -0.02057 -0.02098 1.77262 A26 1.53690 -0.00052 0.00000 -0.00771 -0.00712 1.52977 A27 1.55313 -0.00121 0.00000 -0.01951 -0.01933 1.53380 A28 1.90974 0.00563 0.00000 0.09386 0.09322 2.00296 A29 2.10825 -0.00065 0.00000 -0.00558 -0.00601 2.10224 A30 2.10328 -0.00014 0.00000 -0.00724 -0.00832 2.09496 A31 2.02557 -0.00050 0.00000 -0.00869 -0.00981 2.01576 A32 1.78459 -0.00092 0.00000 -0.01031 -0.01050 1.77410 A33 1.77797 -0.00075 0.00000 -0.00753 -0.00825 1.76972 A34 1.59875 -0.00103 0.00000 -0.01189 -0.01157 1.58718 A35 1.83051 0.00540 0.00000 0.08456 0.08420 1.91471 A36 1.51142 -0.00069 0.00000 -0.00717 -0.00703 1.50439 A37 2.10918 -0.00011 0.00000 -0.00509 -0.00635 2.10283 A38 2.11474 -0.00047 0.00000 -0.00425 -0.00461 2.11013 A39 2.02959 -0.00037 0.00000 -0.00752 -0.00835 2.02124 A40 1.54518 -0.00485 0.00000 -0.07774 -0.07738 1.46780 D1 0.09302 0.00167 0.00000 0.03722 0.03714 0.13016 D2 2.90813 -0.00329 0.00000 -0.03498 -0.03501 2.87313 D3 -1.84163 0.00366 0.00000 0.05662 0.05734 -1.78429 D4 -3.12899 -0.00004 0.00000 -0.00771 -0.00792 -3.13691 D5 -0.31388 -0.00499 0.00000 -0.07990 -0.08006 -0.39394 D6 1.21955 0.00195 0.00000 0.01170 0.01228 1.23183 D7 -2.94770 0.00241 0.00000 0.03736 0.03742 -2.91028 D8 -0.10970 -0.00178 0.00000 -0.04049 -0.04045 -0.15015 D9 1.81102 -0.00331 0.00000 -0.06114 -0.06192 1.74910 D10 1.39135 -0.00294 0.00000 -0.05889 -0.05817 1.33317 D11 0.27368 0.00409 0.00000 0.08186 0.08199 0.35567 D12 3.11168 -0.00009 0.00000 0.00401 0.00412 3.11581 D13 -1.25079 -0.00163 0.00000 -0.01664 -0.01734 -1.26813 D14 -1.67046 -0.00125 0.00000 -0.01439 -0.01360 -1.68406 D15 1.40177 0.00547 0.00000 0.09776 0.09751 1.49928 D16 -2.04341 0.00128 0.00000 0.01991 0.01964 -2.02377 D17 -0.12270 -0.00025 0.00000 -0.00074 -0.00182 -0.12452 D18 -0.54237 0.00012 0.00000 0.00151 0.00192 -0.54045 D19 -3.11480 -0.00083 0.00000 -0.01311 -0.01370 -3.12849 D20 -0.95158 -0.00177 0.00000 -0.03642 -0.03648 -0.98806 D21 -0.88647 -0.00150 0.00000 -0.01440 -0.01498 -0.90146 D22 -3.08435 -0.00028 0.00000 -0.00224 -0.00230 -3.08665 D23 -3.07156 -0.00025 0.00000 -0.00192 -0.00197 -3.07353 D24 1.01375 0.00097 0.00000 0.01025 0.01071 1.02446 D25 0.96264 0.00155 0.00000 0.01894 0.01931 0.98194 D26 -3.13820 0.00028 0.00000 0.00447 0.00434 -3.13386 D27 -3.14053 0.00050 0.00000 0.00776 0.00759 -3.13294 D28 -0.95818 -0.00078 0.00000 -0.00672 -0.00738 -0.96556 D29 1.85707 -0.00346 0.00000 -0.06505 -0.06589 1.79118 D30 1.43874 -0.00316 0.00000 -0.06312 -0.06246 1.37629 D31 -0.09126 -0.00148 0.00000 -0.03610 -0.03613 -0.12739 D32 -2.89876 0.00312 0.00000 0.04117 0.04118 -2.85758 D33 -1.19451 -0.00177 0.00000 -0.02328 -0.02409 -1.21860 D34 -1.61284 -0.00147 0.00000 -0.02135 -0.02065 -1.63350 D35 3.14034 0.00021 0.00000 0.00568 0.00567 -3.13717 D36 0.33284 0.00481 0.00000 0.08294 0.08299 0.41583 D37 -1.88040 0.00336 0.00000 0.05737 0.05816 -1.82224 D38 -1.44102 0.00293 0.00000 0.05371 0.05306 -1.38796 D39 2.94993 -0.00279 0.00000 -0.03790 -0.03805 2.91188 D40 0.07728 0.00150 0.00000 0.03816 0.03797 0.11525 D41 1.17120 0.00167 0.00000 0.01557 0.01631 1.18751 D42 1.61058 0.00124 0.00000 0.01191 0.01121 1.62179 D43 -0.28165 -0.00448 0.00000 -0.07970 -0.07990 -0.36156 D44 3.12889 -0.00019 0.00000 -0.00364 -0.00388 3.12500 D45 -0.56740 0.00017 0.00000 0.00443 0.00305 -0.56436 D46 1.19698 0.00243 0.00000 0.04373 0.04258 1.23956 D47 -2.20101 -0.00168 0.00000 -0.02832 -0.02920 -2.23020 Item Value Threshold Converged? Maximum Force 0.006774 0.000450 NO RMS Force 0.002454 0.000300 NO Maximum Displacement 0.108625 0.001800 NO RMS Displacement 0.033247 0.001200 NO Predicted change in Energy=-9.476701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080217 -1.354738 -1.692643 2 1 0 -0.116158 -2.385751 -1.388611 3 6 0 1.142317 -0.733915 -1.832519 4 1 0 2.054112 -1.295563 -1.758390 5 1 0 1.212587 0.190422 -2.359500 6 6 0 -1.267261 -0.656040 -1.789067 7 1 0 -1.286215 0.288713 -2.285159 8 1 0 -2.211320 -1.158548 -1.701052 9 6 0 0.006170 1.066875 -0.053127 10 1 0 0.000781 2.110724 -0.314212 11 6 0 -1.205913 0.417897 0.080232 12 1 0 -2.125704 0.969933 0.041523 13 1 0 -1.255692 -0.523383 0.581380 14 6 0 1.215579 0.407373 -0.016283 15 1 0 1.292585 -0.553686 0.432742 16 1 0 2.138439 0.941310 -0.138411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075507 0.000000 3 C 1.378250 2.123529 0.000000 4 H 2.136161 2.456688 1.073459 0.000000 5 H 2.122159 3.056936 1.066324 1.810428 0.000000 6 C 1.380780 2.115964 2.411228 3.382521 2.681705 7 H 2.122837 3.053782 2.673652 3.734327 2.501839 8 H 2.140132 2.448132 3.382969 4.268017 3.738505 9 C 2.925695 3.703931 2.774872 3.561335 2.746448 10 H 3.730423 4.624531 3.420574 4.231383 3.056016 11 C 2.748184 3.347463 3.240289 4.116338 3.442845 12 H 3.549006 4.164633 4.134621 5.083603 4.185300 13 H 2.691482 2.940716 3.409058 4.126207 3.905214 14 C 2.755777 3.385018 2.146304 2.576444 2.353241 15 H 2.653966 2.942507 2.277383 2.435440 2.890798 16 H 3.551043 4.208983 2.582371 2.763158 2.520768 6 7 8 9 10 6 C 0.000000 7 H 1.067250 0.000000 8 H 1.073083 1.814267 0.000000 9 C 2.757454 2.694023 3.547595 0.000000 10 H 3.382027 2.976695 4.183880 1.076018 0.000000 11 C 2.156707 2.370276 2.582440 1.381341 2.115977 12 H 2.594566 2.565590 2.752150 2.136174 2.439240 13 H 2.374184 2.979509 2.554634 2.126926 3.052757 14 C 3.230806 3.379475 4.127250 1.378032 2.113268 15 H 3.391125 3.840160 4.146841 2.125359 3.053813 16 H 4.107918 4.094223 5.076579 2.137666 2.442953 11 12 13 14 15 11 C 0.000000 12 H 1.073432 0.000000 13 H 1.067537 1.810623 0.000000 14 C 2.423438 3.388804 2.707524 0.000000 15 H 2.703837 3.762867 2.552788 1.063573 0.000000 16 H 3.392117 4.268034 3.766106 1.073161 1.810165 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 -1.430216 -0.045575 -0.279064 2 1 0 -1.949032 -0.087775 -1.220214 3 6 0 -1.082377 1.180266 0.246195 4 1 0 -1.425472 2.089459 -0.209840 5 1 0 -0.796088 1.258517 1.270384 6 6 0 -1.006582 -1.229340 0.291712 7 1 0 -0.684427 -1.240529 1.309118 8 1 0 -1.305674 -2.175843 -0.115945 9 6 0 1.444448 0.033573 0.259204 10 1 0 2.002429 0.034088 1.179242 11 6 0 1.072061 -1.181850 -0.281328 12 1 0 1.433215 -2.099400 0.142848 13 1 0 0.755643 -1.239426 -1.299267 14 6 0 1.006835 1.240389 -0.241860 15 1 0 0.640221 1.310011 -1.237819 16 1 0 1.304168 2.166117 0.212338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6105146 3.7701767 2.3593414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4060420714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.609434756 A.U. after 12 cycles Convg = 0.5508D-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 -0.001985657 -0.005350403 -0.016543884 2 1 0.001143738 0.001351254 0.004866106 3 6 -0.001105704 0.009781358 0.005960508 4 1 0.000075774 -0.000282774 0.000053224 5 1 0.000796118 -0.001032973 -0.009309527 6 6 0.002037369 0.011207514 0.013047831 7 1 -0.001868866 -0.001519331 -0.009223762 8 1 -0.000131216 -0.000443880 -0.000310195 9 6 0.001011235 0.007105979 0.012860856 10 1 -0.000217032 -0.001338767 -0.005268392 11 6 0.001367875 -0.011462636 -0.010102046 12 1 -0.000096090 0.000471270 0.000248068 13 1 -0.000878829 0.001178840 0.007909794 14 6 -0.002070168 -0.011638178 -0.009692625 15 1 0.001955960 0.001297786 0.014713814 16 1 -0.000034508 0.000674942 0.000790230 ------------------------------------------------------------------- Cartesian Forces: Max 0.016543884 RMS 0.006371772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005353840 RMS 0.001819698 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02460 0.00228 0.00734 0.01018 0.01217 Eigenvalues --- 0.01343 0.01432 0.01484 0.01647 0.01787 Eigenvalues --- 0.01908 0.01992 0.02144 0.02253 0.02608 Eigenvalues --- 0.02706 0.03488 0.04420 0.05602 0.06429 Eigenvalues --- 0.07730 0.09202 0.09628 0.10066 0.11958 Eigenvalues --- 0.12683 0.14461 0.14951 0.28552 0.29359 Eigenvalues --- 0.32250 0.33040 0.34183 0.38702 0.39018 Eigenvalues --- 0.40242 0.40306 0.40328 0.40350 0.44114 Eigenvalues --- 0.44229 0.53068 Eigenvectors required to have negative eigenvalues: R12 R7 A12 A28 A18 1 -0.42353 0.41799 -0.21446 0.20625 0.18330 A35 D36 D32 D2 D11 1 -0.16325 0.15899 0.14532 0.14407 0.14276 RFO step: Lambda0=5.221384012D-05 Lambda=-1.31674946D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.03106855 RMS(Int)= 0.00119176 Iteration 2 RMS(Cart)= 0.00085042 RMS(Int)= 0.00069607 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00069607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03241 0.00004 0.00000 -0.00060 -0.00060 2.03181 R2 2.60452 0.00075 0.00000 0.00439 0.00340 2.60792 R3 2.60930 0.00052 0.00000 0.00281 0.00286 2.61216 R4 5.01527 0.00275 0.00000 0.07277 0.07288 5.08814 R5 2.02854 0.00022 0.00000 0.00135 0.00135 2.02989 R6 2.01506 0.00058 0.00000 0.00524 0.00563 2.02070 R7 4.05593 -0.00405 0.00000 -0.11341 -0.11342 3.94251 R8 4.30363 0.00417 0.00000 0.09993 0.09971 4.40334 R9 4.44698 0.00431 0.00000 0.06809 0.06791 4.51489 R10 2.01681 0.00042 0.00000 0.00523 0.00556 2.02238 R11 2.02783 0.00030 0.00000 0.00179 0.00179 2.02963 R12 4.07558 -0.00535 0.00000 -0.11044 -0.11025 3.96534 R13 4.48656 0.00291 0.00000 0.03529 0.03507 4.52163 R14 4.47917 0.00254 0.00000 0.03436 0.03437 4.51354 R15 2.03338 -0.00002 0.00000 -0.00091 -0.00091 2.03247 R16 2.61036 0.00074 0.00000 0.00329 0.00321 2.61357 R17 2.60410 0.00048 0.00000 0.00664 0.00657 2.61068 R18 2.02849 0.00032 0.00000 0.00185 0.00185 2.03034 R19 2.01735 0.00019 0.00000 0.00468 0.00505 2.02240 R20 2.00986 0.00047 0.00000 0.00716 0.00819 2.01806 R21 2.02798 0.00022 0.00000 0.00137 0.00137 2.02935 A1 2.08305 0.00026 0.00000 -0.00003 -0.00107 2.08198 A2 2.06700 0.00041 0.00000 0.00320 0.00193 2.06894 A3 1.65113 -0.00211 0.00000 -0.05848 -0.05781 1.59332 A4 2.12650 -0.00088 0.00000 -0.01099 -0.01105 2.11545 A5 1.92611 -0.00020 0.00000 -0.01372 -0.01476 1.91134 A6 2.10685 -0.00066 0.00000 -0.00995 -0.01054 2.09631 A7 2.09333 -0.00001 0.00000 -0.00831 -0.01011 2.08321 A8 1.75577 -0.00032 0.00000 0.00160 0.00089 1.75666 A9 2.01717 -0.00047 0.00000 -0.00941 -0.01012 2.00705 A10 1.76276 -0.00066 0.00000 -0.01687 -0.01737 1.74539 A11 1.48737 -0.00067 0.00000 -0.01106 -0.01032 1.47705 A12 2.00273 0.00404 0.00000 0.08820 0.08732 2.09004 A13 2.08940 -0.00001 0.00000 -0.00896 -0.01036 2.07903 A14 2.11021 -0.00063 0.00000 -0.00723 -0.00764 2.10258 A15 1.73857 -0.00022 0.00000 0.00701 0.00677 1.74534 A16 1.52514 -0.00029 0.00000 0.01066 0.01116 1.53630 A17 2.02310 -0.00052 0.00000 -0.01179 -0.01327 2.00983 A18 1.99844 0.00368 0.00000 0.06933 0.06894 2.06737 A19 1.75902 -0.00034 0.00000 -0.00036 -0.00062 1.75840 A20 1.51933 -0.00035 0.00000 -0.00499 -0.00498 1.51436 A21 2.06554 0.00044 0.00000 0.00539 0.00498 2.07052 A22 2.06594 0.00046 0.00000 0.00380 0.00338 2.06932 A23 2.14441 -0.00110 0.00000 -0.01659 -0.01770 2.12671 A24 1.74694 0.00008 0.00000 0.00613 0.00607 1.75301 A25 1.77262 -0.00065 0.00000 -0.00445 -0.00471 1.76791 A26 1.52977 -0.00004 0.00000 0.00960 0.01027 1.54005 A27 1.53380 -0.00074 0.00000 -0.00967 -0.00959 1.52421 A28 2.00296 0.00404 0.00000 0.07042 0.06992 2.07289 A29 2.10224 -0.00068 0.00000 -0.00760 -0.00795 2.09429 A30 2.09496 -0.00018 0.00000 -0.00979 -0.01114 2.08382 A31 2.01576 -0.00049 0.00000 -0.01102 -0.01232 2.00344 A32 1.77410 -0.00040 0.00000 -0.00247 -0.00270 1.77139 A33 1.76972 -0.00049 0.00000 -0.01252 -0.01345 1.75628 A34 1.58718 -0.00052 0.00000 -0.00969 -0.00904 1.57814 A35 1.91471 0.00378 0.00000 0.10160 0.10124 2.01595 A36 1.50439 -0.00047 0.00000 -0.00711 -0.00718 1.49721 A37 2.10283 0.00002 0.00000 -0.00882 -0.01130 2.09153 A38 2.11013 -0.00066 0.00000 -0.01026 -0.01089 2.09924 A39 2.02124 -0.00031 0.00000 -0.00934 -0.01053 2.01071 A40 1.46780 -0.00330 0.00000 -0.08413 -0.08396 1.38384 D1 0.13016 0.00152 0.00000 0.05343 0.05324 0.18340 D2 2.87313 -0.00189 0.00000 -0.02878 -0.02887 2.84426 D3 -1.78429 0.00283 0.00000 0.07721 0.07815 -1.70614 D4 -3.13691 -0.00045 0.00000 -0.01994 -0.02018 3.12610 D5 -0.39394 -0.00387 0.00000 -0.10215 -0.10229 -0.49623 D6 1.23183 0.00086 0.00000 0.00384 0.00473 1.23656 D7 -2.91028 0.00171 0.00000 0.02531 0.02527 -2.88501 D8 -0.15015 -0.00192 0.00000 -0.06196 -0.06179 -0.21194 D9 1.74910 -0.00272 0.00000 -0.06033 -0.06085 1.68825 D10 1.33317 -0.00244 0.00000 -0.06064 -0.06021 1.27296 D11 0.35567 0.00367 0.00000 0.09824 0.09835 0.45402 D12 3.11581 0.00005 0.00000 0.01097 0.01129 3.12710 D13 -1.26813 -0.00075 0.00000 0.01260 0.01223 -1.25590 D14 -1.68406 -0.00047 0.00000 0.01229 0.01287 -1.67119 D15 1.49928 0.00428 0.00000 0.10697 0.10635 1.60563 D16 -2.02377 0.00066 0.00000 0.01970 0.01929 -2.00448 D17 -0.12452 -0.00014 0.00000 0.02132 0.02023 -0.10429 D18 -0.54045 0.00014 0.00000 0.02102 0.02087 -0.51958 D19 -3.12849 -0.00076 0.00000 -0.03099 -0.03171 3.12298 D20 -0.98806 -0.00141 0.00000 -0.06076 -0.06032 -1.04838 D21 -0.90146 -0.00141 0.00000 -0.03137 -0.03258 -0.93403 D22 -3.08665 -0.00034 0.00000 -0.01424 -0.01453 -3.10119 D23 -3.07353 -0.00034 0.00000 -0.01513 -0.01545 -3.08899 D24 1.02446 0.00073 0.00000 0.00200 0.00259 1.02704 D25 0.98194 0.00106 0.00000 -0.00495 -0.00460 0.97734 D26 -3.13386 0.00013 0.00000 -0.01248 -0.01264 3.13669 D27 -3.13294 0.00020 0.00000 -0.01039 -0.01066 3.13958 D28 -0.96556 -0.00073 0.00000 -0.01792 -0.01870 -0.98425 D29 1.79118 -0.00279 0.00000 -0.06426 -0.06473 1.72646 D30 1.37629 -0.00260 0.00000 -0.06492 -0.06442 1.31187 D31 -0.12739 -0.00177 0.00000 -0.05997 -0.05992 -0.18731 D32 -2.85758 0.00211 0.00000 0.02193 0.02193 -2.83565 D33 -1.21860 -0.00095 0.00000 0.00178 0.00131 -1.21729 D34 -1.63350 -0.00077 0.00000 0.00113 0.00162 -1.63187 D35 -3.13717 0.00006 0.00000 0.00607 0.00612 -3.13105 D36 0.41583 0.00394 0.00000 0.08798 0.08796 0.50379 D37 -1.82224 0.00270 0.00000 0.07897 0.08003 -1.74221 D38 -1.38796 0.00235 0.00000 0.07076 0.07002 -1.31794 D39 2.91188 -0.00181 0.00000 -0.04169 -0.04173 2.87014 D40 0.11525 0.00151 0.00000 0.05692 0.05667 0.17192 D41 1.18751 0.00087 0.00000 0.01302 0.01415 1.20166 D42 1.62179 0.00052 0.00000 0.00482 0.00414 1.62593 D43 -0.36156 -0.00365 0.00000 -0.10763 -0.10761 -0.46917 D44 3.12500 -0.00032 0.00000 -0.00903 -0.00921 3.11579 D45 -0.56436 -0.00001 0.00000 0.01199 0.01017 -0.55418 D46 1.23956 0.00194 0.00000 0.06534 0.06397 1.30354 D47 -2.23020 -0.00129 0.00000 -0.02864 -0.02971 -2.25991 Item Value Threshold Converged? Maximum Force 0.005354 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.123117 0.001800 NO RMS Displacement 0.031100 0.001200 NO Predicted change in Energy=-6.958867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077360 -1.330291 -1.696260 2 1 0 -0.102061 -2.349528 -1.354828 3 6 0 1.138691 -0.690491 -1.824400 4 1 0 2.052532 -1.250082 -1.749590 5 1 0 1.202241 0.202420 -2.409280 6 6 0 -1.266607 -0.629636 -1.770509 7 1 0 -1.297582 0.286768 -2.322380 8 1 0 -2.206697 -1.141515 -1.682426 9 6 0 0.009424 1.044749 -0.057072 10 1 0 0.010923 2.076734 -0.360026 11 6 0 -1.203394 0.390761 0.061958 12 1 0 -2.120631 0.948949 0.023720 13 1 0 -1.255960 -0.521084 0.619744 14 6 0 1.211062 0.363833 -0.025580 15 1 0 1.282267 -0.564250 0.497893 16 1 0 2.137242 0.894290 -0.144062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075188 0.000000 3 C 1.380051 2.124233 0.000000 4 H 2.132069 2.450896 1.074172 0.000000 5 H 2.120136 3.053770 1.069306 1.807747 0.000000 6 C 1.382295 2.118251 2.406671 3.376696 2.682453 7 H 2.120342 3.052128 2.671787 3.730049 2.502755 8 H 2.137733 2.448695 3.378638 4.261142 3.735684 9 C 2.887089 3.635617 2.722085 3.507871 2.768611 10 H 3.660756 4.538082 3.327730 4.143279 3.021876 11 C 2.705791 3.275576 3.195749 4.071257 3.453921 12 H 3.511157 4.105480 4.089803 5.039410 4.185483 13 H 2.721726 2.928075 3.425914 4.134163 3.967518 14 C 2.705783 3.294467 2.086286 2.506992 2.389175 15 H 2.692529 2.921670 2.330149 2.472824 3.007631 16 H 3.501791 4.123444 2.516381 2.680155 2.546394 6 7 8 9 10 6 C 0.000000 7 H 1.070195 0.000000 8 H 1.074033 1.809979 0.000000 9 C 2.714348 2.722943 3.511797 0.000000 10 H 3.308471 2.960911 4.125979 1.075535 0.000000 11 C 2.098366 2.388462 2.529300 1.383039 2.120175 12 H 2.537823 2.572952 2.699701 2.133738 2.441860 13 H 2.392741 3.051304 2.566870 2.123937 3.051819 14 C 3.189138 3.402135 4.085619 1.381511 2.118069 15 H 3.412724 3.915839 4.154503 2.125322 3.054036 16 H 4.068645 4.112441 5.037943 2.134904 2.442549 11 12 13 14 15 11 C 0.000000 12 H 1.074411 0.000000 13 H 1.070211 1.806626 0.000000 14 C 2.416193 3.383041 2.699207 0.000000 15 H 2.698259 3.754241 2.541517 1.067910 0.000000 16 H 3.384647 4.261528 3.755064 1.073887 1.808432 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 1.409873 -0.044336 0.285568 2 1 0 1.876552 -0.075352 1.253700 3 6 0 1.051538 1.174966 -0.252428 4 1 0 1.385631 2.086180 0.207916 5 1 0 0.847273 1.246262 -1.299618 6 6 0 0.977788 -1.230443 -0.277632 7 1 0 0.733773 -1.253840 -1.319374 8 1 0 1.274719 -2.173023 0.142989 9 6 0 -1.421789 0.038287 -0.271338 10 1 0 -1.924857 0.045848 -1.221939 11 6 0 -1.047039 -1.177764 0.270492 12 1 0 -1.406340 -2.092661 -0.163357 13 1 0 -0.810189 -1.237934 1.312429 14 6 0 -0.972888 1.237185 0.247989 15 1 0 -0.700504 1.300990 1.278604 16 1 0 -1.260964 2.166160 -0.207260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6076282 3.9032617 2.4209715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7470848271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.615933994 A.U. after 14 cycles Convg = 0.3920D-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 -0.003511917 -0.006160269 -0.012653307 2 1 0.000902132 0.001043217 0.003850038 3 6 0.001370191 0.006394351 0.005411246 4 1 0.000161077 -0.000484443 -0.000822322 5 1 0.000888967 0.000086466 -0.004439969 6 6 0.001184489 0.007000673 0.007768412 7 1 -0.001662439 -0.000873191 -0.004884327 8 1 0.000013212 -0.000435304 0.000053357 9 6 0.000241300 0.006348788 0.010528295 10 1 -0.000227064 -0.001190845 -0.004357055 11 6 0.000746201 -0.006337433 -0.005697103 12 1 -0.000025472 0.000359487 -0.000065307 13 1 -0.000871581 0.000300251 0.003831676 14 6 -0.000791036 -0.007895338 -0.008065381 15 1 0.001415191 0.001155120 0.008344234 16 1 0.000166748 0.000688469 0.001197516 ------------------------------------------------------------------- Cartesian Forces: Max 0.012653307 RMS 0.004383592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002739394 RMS 0.001092045 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02444 0.00245 0.00789 0.01078 0.01216 Eigenvalues --- 0.01336 0.01426 0.01512 0.01646 0.01780 Eigenvalues --- 0.01885 0.01987 0.02132 0.02262 0.02577 Eigenvalues --- 0.03063 0.03476 0.04363 0.05564 0.06280 Eigenvalues --- 0.07616 0.09088 0.09565 0.09942 0.11759 Eigenvalues --- 0.12547 0.14271 0.14705 0.27747 0.28880 Eigenvalues --- 0.31433 0.32410 0.33519 0.38696 0.39018 Eigenvalues --- 0.40239 0.40305 0.40324 0.40347 0.44054 Eigenvalues --- 0.44168 0.53215 Eigenvectors required to have negative eigenvalues: R12 R7 A12 A28 A18 1 -0.42196 0.41856 -0.21239 0.20453 0.18091 A35 D36 D32 D2 D5 1 -0.16104 0.15699 0.14646 0.14397 0.14110 RFO step: Lambda0=2.872141535D-06 Lambda=-5.62407305D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.02946617 RMS(Int)= 0.00139513 Iteration 2 RMS(Cart)= 0.00102547 RMS(Int)= 0.00090731 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00090731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03181 0.00021 0.00000 0.00000 0.00000 2.03182 R2 2.60792 0.00274 0.00000 0.01170 0.01063 2.61855 R3 2.61216 0.00119 0.00000 0.00660 0.00661 2.61877 R4 5.08814 0.00236 0.00000 0.11683 0.11692 5.20506 R5 2.02989 0.00033 0.00000 0.00246 0.00246 2.03235 R6 2.02070 0.00087 0.00000 0.00650 0.00639 2.02708 R7 3.94251 -0.00224 0.00000 -0.09899 -0.09895 3.84356 R8 4.40334 0.00205 0.00000 0.10322 0.10256 4.50590 R9 4.51489 0.00186 0.00000 0.02826 0.02848 4.54337 R10 2.02238 0.00053 0.00000 0.00669 0.00716 2.02953 R11 2.02963 0.00020 0.00000 0.00243 0.00243 2.03206 R12 3.96534 -0.00254 0.00000 -0.10602 -0.10557 3.85977 R13 4.52163 0.00126 0.00000 0.02069 0.02043 4.54206 R14 4.51354 0.00129 0.00000 0.02811 0.02797 4.54151 R15 2.03247 0.00008 0.00000 -0.00078 -0.00078 2.03169 R16 2.61357 0.00117 0.00000 0.00629 0.00633 2.61990 R17 2.61068 0.00163 0.00000 0.00929 0.00929 2.61996 R18 2.03034 0.00021 0.00000 0.00229 0.00229 2.03263 R19 2.02240 0.00054 0.00000 0.00674 0.00701 2.02941 R20 2.01806 0.00056 0.00000 0.01026 0.01164 2.02969 R21 2.02935 0.00035 0.00000 0.00253 0.00253 2.03188 A1 2.08198 -0.00006 0.00000 -0.01029 -0.01250 2.06948 A2 2.06894 0.00037 0.00000 -0.00218 -0.00501 2.06392 A3 1.59332 -0.00116 0.00000 -0.06343 -0.06311 1.53021 A4 2.11545 -0.00062 0.00000 -0.00732 -0.00822 2.10723 A5 1.91134 -0.00038 0.00000 -0.03226 -0.03335 1.87799 A6 2.09631 -0.00057 0.00000 -0.01547 -0.01621 2.08010 A7 2.08321 0.00014 0.00000 -0.00836 -0.01033 2.07288 A8 1.75666 -0.00019 0.00000 0.01279 0.01232 1.76898 A9 2.00705 -0.00039 0.00000 -0.01420 -0.01531 1.99174 A10 1.74539 0.00010 0.00000 0.00684 0.00654 1.75193 A11 1.47705 0.00009 0.00000 0.01242 0.01325 1.49030 A12 2.09004 0.00186 0.00000 0.05596 0.05504 2.14509 A13 2.07903 0.00044 0.00000 -0.00284 -0.00461 2.07443 A14 2.10258 -0.00066 0.00000 -0.01581 -0.01626 2.08632 A15 1.74534 0.00012 0.00000 0.02058 0.02029 1.76563 A16 1.53630 0.00012 0.00000 0.02962 0.03013 1.56643 A17 2.00983 -0.00055 0.00000 -0.01665 -0.01796 1.99187 A18 2.06737 0.00179 0.00000 0.06391 0.06300 2.13037 A19 1.75840 -0.00017 0.00000 -0.00762 -0.00777 1.75063 A20 1.51436 -0.00041 0.00000 -0.02021 -0.02026 1.49409 A21 2.07052 0.00033 0.00000 0.00175 0.00003 2.07055 A22 2.06932 0.00036 0.00000 0.00078 -0.00106 2.06826 A23 2.12671 -0.00096 0.00000 -0.02116 -0.02304 2.10368 A24 1.75301 0.00039 0.00000 0.01883 0.01916 1.77217 A25 1.76791 -0.00041 0.00000 -0.01891 -0.01921 1.74870 A26 1.54005 0.00046 0.00000 0.02929 0.03040 1.57045 A27 1.52421 -0.00066 0.00000 -0.03109 -0.03114 1.49306 A28 2.07289 0.00176 0.00000 0.05908 0.05795 2.13084 A29 2.09429 -0.00056 0.00000 -0.01155 -0.01182 2.08247 A30 2.08382 0.00018 0.00000 -0.00498 -0.00644 2.07738 A31 2.00344 -0.00045 0.00000 -0.01268 -0.01343 1.99001 A32 1.77139 0.00021 0.00000 0.00740 0.00755 1.77895 A33 1.75628 -0.00019 0.00000 0.00475 0.00423 1.76051 A34 1.57814 0.00012 0.00000 0.00282 0.00309 1.58123 A35 2.01595 0.00205 0.00000 0.10031 0.10066 2.11660 A36 1.49721 -0.00026 0.00000 0.00726 0.00725 1.50445 A37 2.09153 -0.00017 0.00000 -0.01462 -0.01812 2.07341 A38 2.09924 -0.00049 0.00000 -0.01325 -0.01457 2.08466 A39 2.01071 -0.00021 0.00000 -0.02007 -0.02255 1.98816 A40 1.38384 -0.00143 0.00000 -0.08240 -0.08223 1.30161 D1 0.18340 0.00152 0.00000 0.10054 0.09996 0.28336 D2 2.84426 -0.00049 0.00000 0.00812 0.00812 2.85237 D3 -1.70614 0.00174 0.00000 0.08962 0.09022 -1.61592 D4 3.12610 -0.00023 0.00000 -0.01546 -0.01575 3.11035 D5 -0.49623 -0.00224 0.00000 -0.10788 -0.10759 -0.60382 D6 1.23656 0.00000 0.00000 -0.02638 -0.02549 1.21108 D7 -2.88501 0.00072 0.00000 0.01664 0.01683 -2.86819 D8 -0.21194 -0.00126 0.00000 -0.07238 -0.07208 -0.28402 D9 1.68825 -0.00164 0.00000 -0.07379 -0.07430 1.61395 D10 1.27296 -0.00160 0.00000 -0.07696 -0.07686 1.19610 D11 0.45402 0.00250 0.00000 0.13269 0.13301 0.58703 D12 3.12710 0.00052 0.00000 0.04367 0.04410 -3.11199 D13 -1.25590 0.00014 0.00000 0.04226 0.04188 -1.21402 D14 -1.67119 0.00018 0.00000 0.03909 0.03932 -1.63187 D15 1.60563 0.00223 0.00000 0.11676 0.11610 1.72174 D16 -2.00448 0.00025 0.00000 0.02774 0.02720 -1.97728 D17 -0.10429 -0.00014 0.00000 0.02633 0.02498 -0.07931 D18 -0.51958 -0.00010 0.00000 0.02316 0.02242 -0.49716 D19 3.12298 -0.00059 0.00000 -0.02718 -0.02805 3.09493 D20 -1.04838 -0.00078 0.00000 -0.06435 -0.06368 -1.11206 D21 -0.93403 -0.00083 0.00000 -0.02237 -0.02395 -0.95798 D22 -3.10119 -0.00030 0.00000 -0.01248 -0.01250 -3.11369 D23 -3.08899 -0.00018 0.00000 -0.01243 -0.01303 -3.10202 D24 1.02704 0.00034 0.00000 -0.00254 -0.00158 1.02546 D25 0.97734 0.00069 0.00000 -0.01222 -0.01163 0.96571 D26 3.13669 0.00008 0.00000 -0.02456 -0.02445 3.11224 D27 3.13958 -0.00004 0.00000 -0.02463 -0.02477 3.11481 D28 -0.98425 -0.00064 0.00000 -0.03698 -0.03759 -1.02184 D29 1.72646 -0.00165 0.00000 -0.09152 -0.09185 1.63461 D30 1.31187 -0.00165 0.00000 -0.09466 -0.09426 1.21762 D31 -0.18731 -0.00119 0.00000 -0.07654 -0.07649 -0.26380 D32 -2.83565 0.00081 0.00000 -0.00689 -0.00643 -2.84208 D33 -1.21729 -0.00012 0.00000 0.01788 0.01735 -1.19993 D34 -1.63187 -0.00011 0.00000 0.01475 0.01495 -1.61693 D35 -3.13105 0.00034 0.00000 0.03286 0.03271 -3.09834 D36 0.50379 0.00234 0.00000 0.10252 0.10277 0.60656 D37 -1.74221 0.00185 0.00000 0.10528 0.10609 -1.63613 D38 -1.31794 0.00177 0.00000 0.10005 0.09960 -1.21834 D39 2.87014 -0.00071 0.00000 -0.01743 -0.01727 2.85287 D40 0.17192 0.00156 0.00000 0.11064 0.11024 0.28215 D41 1.20166 0.00031 0.00000 -0.00394 -0.00285 1.19881 D42 1.62593 0.00024 0.00000 -0.00918 -0.00934 1.61659 D43 -0.46917 -0.00225 0.00000 -0.12665 -0.12620 -0.59537 D44 3.11579 0.00002 0.00000 0.00142 0.00130 3.11709 D45 -0.55418 -0.00047 0.00000 0.00502 0.00332 -0.55087 D46 1.30354 0.00109 0.00000 0.07314 0.07160 1.37514 D47 -2.25991 -0.00114 0.00000 -0.04712 -0.04728 -2.30719 Item Value Threshold Converged? Maximum Force 0.002739 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.121398 0.001800 NO RMS Displacement 0.029580 0.001200 NO Predicted change in Energy=-3.579151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076350 -1.311338 -1.719853 2 1 0 -0.087958 -2.314431 -1.332934 3 6 0 1.138795 -0.652468 -1.816874 4 1 0 2.049717 -1.221511 -1.761572 5 1 0 1.204475 0.220895 -2.436213 6 6 0 -1.268833 -0.606005 -1.749995 7 1 0 -1.331868 0.279967 -2.353751 8 1 0 -2.199798 -1.133958 -1.645693 9 6 0 0.015672 1.031382 -0.048336 10 1 0 0.023188 2.042754 -0.412971 11 6 0 -1.197913 0.367506 0.044177 12 1 0 -2.112207 0.931593 -0.009055 13 1 0 -1.263810 -0.515496 0.651850 14 6 0 1.208159 0.324313 -0.034195 15 1 0 1.274406 -0.566542 0.562134 16 1 0 2.138416 0.854964 -0.129815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075191 0.000000 3 C 1.385677 2.121613 0.000000 4 H 2.128373 2.438823 1.075476 0.000000 5 H 2.121656 3.052128 1.072687 1.802806 0.000000 6 C 1.385792 2.118284 2.409005 3.375167 2.696648 7 H 2.123771 3.052913 2.694781 3.747029 2.538370 8 H 2.132133 2.439508 3.377475 4.251996 3.748283 9 C 2.879371 3.585442 2.687840 3.485405 2.787848 10 H 3.601081 4.454632 3.237243 4.071974 2.967847 11 C 2.681086 3.212665 3.156590 4.041386 3.456197 12 H 3.478834 4.048075 4.043077 5.002878 4.170920 13 H 2.769187 2.925433 3.447589 4.159630 4.021298 14 C 2.677081 3.213971 2.033926 2.466095 2.404246 15 H 2.754402 2.915893 2.384419 2.535685 3.100812 16 H 3.482280 4.055774 2.473411 2.642395 2.567832 6 7 8 9 10 6 C 0.000000 7 H 1.073984 0.000000 8 H 1.075318 1.803838 0.000000 9 C 2.688239 2.774063 3.485478 0.000000 10 H 3.236182 2.951309 4.068510 1.075122 0.000000 11 C 2.042500 2.403262 2.472616 1.386390 2.122859 12 H 2.471105 2.555611 2.636808 2.130580 2.440849 13 H 2.403555 3.109828 2.556809 2.126069 3.055299 14 C 3.153562 3.440065 4.041986 1.386425 2.121477 15 H 3.437377 4.001453 4.155305 2.123782 3.053654 16 H 4.045832 4.161656 5.007374 2.131620 2.442378 11 12 13 14 15 11 C 0.000000 12 H 1.075622 0.000000 13 H 1.073919 1.802953 0.000000 14 C 2.407735 3.375538 2.699365 0.000000 15 H 2.693155 3.746975 2.540314 1.074067 0.000000 16 H 3.376237 4.253029 3.750240 1.075226 1.801662 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 1.408612 -0.018377 0.282064 2 1 0 1.813967 -0.028237 1.277868 3 6 0 1.002429 1.192172 -0.256163 4 1 0 1.332619 2.107153 0.202566 5 1 0 0.854071 1.261981 -1.316245 6 6 0 0.972703 -1.216645 -0.260665 7 1 0 0.807075 -1.275952 -1.320142 8 1 0 1.277930 -2.144470 0.189098 9 6 0 -1.415219 0.017901 -0.279574 10 1 0 -1.842389 0.023145 -1.266178 11 6 0 -1.002357 -1.190950 0.259224 12 1 0 -1.330590 -2.109297 -0.194499 13 1 0 -0.838895 -1.260650 1.318339 14 6 0 -0.966466 1.216512 0.253461 15 1 0 -0.792152 1.279224 1.311432 16 1 0 -1.279850 2.143428 -0.192326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6034804 4.0001967 2.4627605 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 231.5996534665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.619111998 A.U. after 12 cycles Convg = 0.8004D-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 -0.002542218 -0.003161172 -0.003253745 2 1 0.000383755 0.000046714 0.001359821 3 6 0.001785883 0.001852421 0.002095497 4 1 0.000181557 -0.000070072 -0.000293119 5 1 0.000572173 0.000988344 -0.000368946 6 6 0.000084754 0.001745237 0.001224703 7 1 -0.000472242 -0.000080994 -0.000051479 8 1 0.000042072 -0.000394868 -0.000136346 9 6 -0.000973575 0.001971094 0.002913033 10 1 -0.000256600 -0.000331636 -0.001888951 11 6 -0.000995089 -0.000376021 -0.001174210 12 1 0.000045257 0.000314702 0.000551100 13 1 -0.000146498 -0.000099395 -0.000281707 14 6 0.001736889 -0.003372954 -0.001311568 15 1 0.000408963 0.000524983 0.000759670 16 1 0.000144920 0.000443617 -0.000143753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003372954 RMS 0.001323188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002539297 RMS 0.000469258 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02424 0.00258 0.00845 0.01150 0.01170 Eigenvalues --- 0.01331 0.01410 0.01548 0.01639 0.01778 Eigenvalues --- 0.01907 0.01986 0.02121 0.02241 0.02571 Eigenvalues --- 0.03152 0.03478 0.04296 0.05513 0.06098 Eigenvalues --- 0.07446 0.08896 0.09472 0.09736 0.11406 Eigenvalues --- 0.12372 0.13915 0.14169 0.26773 0.28563 Eigenvalues --- 0.30685 0.31925 0.32882 0.38691 0.39018 Eigenvalues --- 0.40235 0.40302 0.40319 0.40344 0.43955 Eigenvalues --- 0.44135 0.53335 Eigenvectors required to have negative eigenvalues: R7 R12 A12 A28 A18 1 0.42443 -0.41006 -0.21194 0.19860 0.17423 A35 D5 D32 D36 D2 1 -0.16894 0.14929 0.14927 0.14707 0.14185 RFO step: Lambda0=4.427573636D-05 Lambda=-4.34713956D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01135399 RMS(Int)= 0.00017764 Iteration 2 RMS(Cart)= 0.00014347 RMS(Int)= 0.00009068 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03182 0.00044 0.00000 0.00100 0.00100 2.03282 R2 2.61855 0.00254 0.00000 0.00526 0.00526 2.62381 R3 2.61877 0.00121 0.00000 0.00524 0.00521 2.62398 R4 5.20506 0.00094 0.00000 0.04139 0.04142 5.24648 R5 2.03235 0.00018 0.00000 0.00124 0.00124 2.03359 R6 2.02708 0.00074 0.00000 0.00258 0.00259 2.02968 R7 3.84356 -0.00088 0.00000 -0.01170 -0.01172 3.83184 R8 4.50590 -0.00017 0.00000 0.01002 0.01000 4.51590 R9 4.54337 -0.00011 0.00000 -0.02010 -0.02009 4.52327 R10 2.02953 0.00008 0.00000 0.00023 0.00029 2.02982 R11 2.03206 0.00014 0.00000 0.00100 0.00100 2.03305 R12 3.85977 -0.00003 0.00000 -0.05184 -0.05181 3.80795 R13 4.54206 -0.00020 0.00000 -0.01410 -0.01412 4.52794 R14 4.54151 -0.00012 0.00000 -0.01556 -0.01562 4.52589 R15 2.03169 0.00033 0.00000 0.00103 0.00103 2.03272 R16 2.61990 0.00074 0.00000 0.00523 0.00524 2.62513 R17 2.61996 0.00247 0.00000 0.00462 0.00465 2.62461 R18 2.03263 0.00010 0.00000 0.00053 0.00053 2.03316 R19 2.02941 0.00001 0.00000 0.00160 0.00162 2.03104 R20 2.02969 -0.00009 0.00000 0.00195 0.00198 2.03168 R21 2.03188 0.00036 0.00000 0.00186 0.00186 2.03375 A1 2.06948 -0.00013 0.00000 -0.00730 -0.00761 2.06187 A2 2.06392 0.00030 0.00000 -0.00215 -0.00250 2.06142 A3 1.53021 -0.00020 0.00000 -0.01902 -0.01905 1.51116 A4 2.10723 -0.00032 0.00000 -0.00230 -0.00247 2.10476 A5 1.87799 0.00004 0.00000 -0.00746 -0.00748 1.87050 A6 2.08010 -0.00004 0.00000 -0.00391 -0.00396 2.07614 A7 2.07288 0.00023 0.00000 0.00484 0.00481 2.07769 A8 1.76898 -0.00002 0.00000 0.00663 0.00668 1.77566 A9 1.99174 -0.00024 0.00000 -0.00345 -0.00340 1.98834 A10 1.75193 -0.00004 0.00000 0.00412 0.00408 1.75601 A11 1.49030 0.00002 0.00000 -0.00190 -0.00184 1.48846 A12 2.14509 0.00014 0.00000 -0.00900 -0.00911 2.13598 A13 2.07443 0.00048 0.00000 0.00100 0.00080 2.07523 A14 2.08632 -0.00033 0.00000 -0.00891 -0.00898 2.07734 A15 1.76563 0.00030 0.00000 0.01093 0.01088 1.77651 A16 1.56643 0.00029 0.00000 0.01187 0.01183 1.57826 A17 1.99187 -0.00027 0.00000 -0.00543 -0.00554 1.98633 A18 2.13037 -0.00009 0.00000 0.01794 0.01782 2.14819 A19 1.75063 0.00001 0.00000 -0.00354 -0.00351 1.74712 A20 1.49409 -0.00012 0.00000 -0.00858 -0.00853 1.48556 A21 2.07055 -0.00027 0.00000 -0.00788 -0.00825 2.06230 A22 2.06826 -0.00003 0.00000 -0.00639 -0.00679 2.06147 A23 2.10368 0.00018 0.00000 0.00223 0.00212 2.10580 A24 1.77217 -0.00004 0.00000 0.00474 0.00475 1.77691 A25 1.74870 0.00040 0.00000 0.00132 0.00132 1.75003 A26 1.57045 0.00020 0.00000 0.00815 0.00822 1.57867 A27 1.49306 0.00013 0.00000 -0.00506 -0.00506 1.48800 A28 2.13084 -0.00010 0.00000 0.01822 0.01814 2.14898 A29 2.08247 -0.00008 0.00000 -0.00677 -0.00686 2.07561 A30 2.07738 0.00001 0.00000 -0.00243 -0.00257 2.07482 A31 1.99001 -0.00007 0.00000 -0.00368 -0.00381 1.98621 A32 1.77895 -0.00001 0.00000 -0.00598 -0.00601 1.77293 A33 1.76051 -0.00020 0.00000 -0.00143 -0.00148 1.75903 A34 1.58123 -0.00005 0.00000 -0.00318 -0.00321 1.57801 A35 2.11660 0.00056 0.00000 0.01302 0.01291 2.12952 A36 1.50445 -0.00042 0.00000 -0.01123 -0.01126 1.49320 A37 2.07341 -0.00013 0.00000 0.00975 0.00976 2.08317 A38 2.08466 -0.00014 0.00000 -0.00925 -0.00932 2.07534 A39 1.98816 0.00019 0.00000 -0.00195 -0.00191 1.98625 A40 1.30161 0.00002 0.00000 -0.01592 -0.01588 1.28573 D1 0.28336 0.00046 0.00000 0.03429 0.03422 0.31758 D2 2.85237 0.00027 0.00000 0.02845 0.02836 2.88073 D3 -1.61592 0.00053 0.00000 0.02649 0.02648 -1.58944 D4 3.11035 -0.00002 0.00000 -0.00834 -0.00829 3.10205 D5 -0.60382 -0.00021 0.00000 -0.01417 -0.01416 -0.61798 D6 1.21108 0.00006 0.00000 -0.01613 -0.01604 1.19504 D7 -2.86819 -0.00005 0.00000 -0.00197 -0.00194 -2.87013 D8 -0.28402 -0.00038 0.00000 -0.02970 -0.02967 -0.31369 D9 1.61395 -0.00030 0.00000 -0.03031 -0.03038 1.58357 D10 1.19610 -0.00034 0.00000 -0.03232 -0.03235 1.16375 D11 0.58703 0.00050 0.00000 0.04142 0.04146 0.62849 D12 -3.11199 0.00017 0.00000 0.01369 0.01373 -3.09826 D13 -1.21402 0.00025 0.00000 0.01309 0.01302 -1.20100 D14 -1.63187 0.00021 0.00000 0.01107 0.01105 -1.62082 D15 1.72174 0.00005 0.00000 0.02600 0.02604 1.74777 D16 -1.97728 -0.00028 0.00000 -0.00173 -0.00169 -1.97898 D17 -0.07931 -0.00020 0.00000 -0.00234 -0.00241 -0.08172 D18 -0.49716 -0.00024 0.00000 -0.00435 -0.00437 -0.50154 D19 3.09493 -0.00024 0.00000 0.01481 0.01482 3.10975 D20 -1.11206 0.00001 0.00000 0.00510 0.00505 -1.10701 D21 -0.95798 -0.00016 0.00000 0.00450 0.00444 -0.95354 D22 -3.11369 0.00007 0.00000 0.01732 0.01729 -3.09640 D23 -3.10202 -0.00010 0.00000 0.00494 0.00489 -3.09713 D24 1.02546 0.00014 0.00000 0.01776 0.01774 1.04320 D25 0.96571 -0.00009 0.00000 -0.00167 -0.00152 0.96418 D26 3.11224 -0.00005 0.00000 -0.00685 -0.00680 3.10545 D27 3.11481 -0.00034 0.00000 -0.00873 -0.00870 3.10611 D28 -1.02184 -0.00029 0.00000 -0.01391 -0.01397 -1.03581 D29 1.63461 -0.00013 0.00000 -0.04725 -0.04725 1.58735 D30 1.21762 -0.00029 0.00000 -0.05011 -0.05007 1.16754 D31 -0.26380 -0.00056 0.00000 -0.04924 -0.04919 -0.31299 D32 -2.84208 -0.00028 0.00000 -0.02322 -0.02318 -2.86526 D33 -1.19993 0.00031 0.00000 -0.00189 -0.00196 -1.20189 D34 -1.61693 0.00015 0.00000 -0.00475 -0.00478 -1.62170 D35 -3.09834 -0.00011 0.00000 -0.00389 -0.00389 -3.10223 D36 0.60656 0.00017 0.00000 0.02213 0.02212 0.62868 D37 -1.63613 0.00066 0.00000 0.04099 0.04099 -1.59513 D38 -1.21834 0.00085 0.00000 0.04566 0.04564 -1.17270 D39 2.85287 0.00026 0.00000 0.02789 0.02787 2.88074 D40 0.28215 0.00035 0.00000 0.03122 0.03127 0.31342 D41 1.19881 0.00018 0.00000 -0.00456 -0.00454 1.19427 D42 1.61659 0.00036 0.00000 0.00010 0.00011 1.61670 D43 -0.59537 -0.00023 0.00000 -0.01767 -0.01766 -0.61304 D44 3.11709 -0.00014 0.00000 -0.01434 -0.01426 3.10283 D45 -0.55087 -0.00047 0.00000 -0.01444 -0.01451 -0.56538 D46 1.37514 -0.00019 0.00000 -0.00010 0.00006 1.37519 D47 -2.30719 -0.00037 0.00000 -0.00584 -0.00576 -2.31295 Item Value Threshold Converged? Maximum Force 0.002539 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.061674 0.001800 NO RMS Displacement 0.011377 0.001200 NO Predicted change in Energy=-2.021149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079162 -1.306440 -1.728321 2 1 0 -0.089626 -2.303828 -1.325478 3 6 0 1.139874 -0.647165 -1.812794 4 1 0 2.047877 -1.222638 -1.763603 5 1 0 1.215059 0.233811 -2.422572 6 6 0 -1.270583 -0.593400 -1.740935 7 1 0 -1.343372 0.285078 -2.354731 8 1 0 -2.198974 -1.126323 -1.633566 9 6 0 0.015539 1.022467 -0.046538 10 1 0 0.021508 2.021350 -0.445608 11 6 0 -1.200734 0.356280 0.034954 12 1 0 -2.111215 0.927161 -0.016886 13 1 0 -1.272482 -0.519379 0.654002 14 6 0 1.211798 0.316985 -0.030407 15 1 0 1.292144 -0.570671 0.570833 16 1 0 2.136440 0.858336 -0.131448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075721 0.000000 3 C 1.388463 2.119830 0.000000 4 H 2.128982 2.435127 1.076131 0.000000 5 H 2.128230 3.057029 1.074058 1.802518 0.000000 6 C 1.388549 2.119629 2.412127 3.377667 2.706903 7 H 2.126863 3.055106 2.707265 3.758086 2.559843 8 H 2.129559 2.435320 3.377813 4.249933 3.758738 9 C 2.874225 3.565247 2.677959 3.481266 2.776034 10 H 3.567866 4.415165 3.200143 4.045583 2.920316 11 C 2.670524 3.187713 3.146351 4.035005 3.448259 12 H 3.470911 4.029706 4.034027 4.997070 4.163191 13 H 2.778298 2.915776 3.452662 4.167034 4.027463 14 C 2.680485 3.199933 2.027723 2.464434 2.393612 15 H 2.776319 2.917039 2.389710 2.538855 3.100581 16 H 3.484990 4.047266 2.467105 2.646173 2.547200 6 7 8 9 10 6 C 0.000000 7 H 1.074136 0.000000 8 H 1.075846 1.801162 0.000000 9 C 2.671352 2.778154 3.469874 0.000000 10 H 3.191283 2.919295 4.031082 1.075667 0.000000 11 C 2.015081 2.394997 2.445108 1.389161 2.120677 12 H 2.447676 2.543103 2.614986 2.129095 2.435068 13 H 2.396082 3.115229 2.541601 2.127685 3.055954 14 C 3.149115 3.454330 4.035669 1.388885 2.119916 15 H 3.451428 4.029538 4.166057 2.132828 3.060431 16 H 4.038043 4.169017 4.999104 2.128936 2.433975 11 12 13 14 15 11 C 0.000000 12 H 1.075903 0.000000 13 H 1.074778 1.801678 0.000000 14 C 2.413738 3.378597 2.709164 0.000000 15 H 2.713088 3.764541 2.566487 1.075117 0.000000 16 H 3.378829 4.249757 3.759758 1.076213 1.802247 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 1.410120 0.015487 0.278186 2 1 0 1.795799 0.017777 1.282388 3 6 0 0.965990 1.217940 -0.255372 4 1 0 1.279873 2.139180 0.203816 5 1 0 0.807785 1.291321 -1.315177 6 6 0 0.988976 -1.194076 -0.258157 7 1 0 0.842291 -1.268286 -1.319639 8 1 0 1.316782 -2.110591 0.200087 9 6 0 -1.409532 -0.018118 -0.278239 10 1 0 -1.798776 -0.025082 -1.280985 11 6 0 -0.958642 -1.217506 0.258357 12 1 0 -1.267348 -2.140993 -0.199291 13 1 0 -0.810993 -1.287950 1.320611 14 6 0 -0.996331 1.195935 0.254998 15 1 0 -0.834572 1.278421 1.314671 16 1 0 -1.334328 2.108232 -0.205116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5874238 4.0387409 2.4731598 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 231.7951167142 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.619300330 A.U. after 12 cycles Convg = 0.2954D-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 0.002386326 -0.000691921 -0.000227208 2 1 0.000064920 -0.000206848 -0.000130406 3 6 -0.000621815 -0.001015053 -0.001075275 4 1 0.000014612 0.000325371 0.000169829 5 1 -0.000071495 -0.000109493 -0.000215076 6 6 -0.001596980 0.000997508 0.001811340 7 1 0.000028583 0.000250410 0.000108136 8 1 -0.000057691 -0.000312655 -0.000630030 9 6 0.002395889 -0.000105780 0.000936547 10 1 0.000048035 0.000145215 0.000017525 11 6 -0.001122215 -0.000753697 -0.001274405 12 1 -0.000071256 0.000163964 0.000447362 13 1 0.000054725 0.000087681 -0.000483571 14 6 -0.000763119 0.000508837 0.000750126 15 1 -0.000637187 0.001039518 0.000134882 16 1 -0.000051332 -0.000323056 -0.000339776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395889 RMS 0.000792828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001755395 RMS 0.000317765 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02645 0.00259 0.00546 0.01052 0.01223 Eigenvalues --- 0.01329 0.01407 0.01572 0.01682 0.01773 Eigenvalues --- 0.01895 0.01991 0.02172 0.02439 0.02696 Eigenvalues --- 0.03174 0.03476 0.04297 0.05546 0.06083 Eigenvalues --- 0.07399 0.08834 0.09440 0.09667 0.11272 Eigenvalues --- 0.12317 0.13701 0.14035 0.26624 0.28639 Eigenvalues --- 0.30509 0.31923 0.32784 0.38690 0.39017 Eigenvalues --- 0.40234 0.40305 0.40319 0.40345 0.43941 Eigenvalues --- 0.44130 0.53303 Eigenvectors required to have negative eigenvalues: R12 R7 A12 A28 A18 1 -0.42804 0.41540 -0.21365 0.19725 0.17489 D36 D2 A35 D11 D39 1 0.15521 0.15335 -0.15122 0.14527 0.13669 RFO step: Lambda0=2.286787489D-05 Lambda=-1.97233172D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01130444 RMS(Int)= 0.00019525 Iteration 2 RMS(Cart)= 0.00016399 RMS(Int)= 0.00011377 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03282 0.00014 0.00000 0.00056 0.00056 2.03337 R2 2.62381 -0.00062 0.00000 -0.00443 -0.00460 2.61921 R3 2.62398 0.00176 0.00000 0.00562 0.00562 2.62960 R4 5.24648 -0.00018 0.00000 0.02190 0.02203 5.26852 R5 2.03359 -0.00015 0.00000 -0.00042 -0.00042 2.03317 R6 2.02968 -0.00003 0.00000 -0.00156 -0.00162 2.02806 R7 3.83184 0.00057 0.00000 -0.00537 -0.00551 3.82633 R8 4.51590 0.00025 0.00000 0.04422 0.04419 4.56009 R9 4.52327 0.00028 0.00000 -0.00406 -0.00396 4.51932 R10 2.02982 0.00018 0.00000 0.00014 0.00016 2.02998 R11 2.03305 0.00014 0.00000 0.00065 0.00065 2.03370 R12 3.80795 -0.00019 0.00000 -0.00099 -0.00102 3.80693 R13 4.52794 -0.00035 0.00000 -0.02869 -0.02877 4.49917 R14 4.52589 -0.00009 0.00000 -0.02751 -0.02745 4.49843 R15 2.03272 0.00013 0.00000 0.00048 0.00048 2.03319 R16 2.62513 0.00124 0.00000 0.00325 0.00325 2.62839 R17 2.62461 -0.00125 0.00000 -0.00210 -0.00211 2.62251 R18 2.03316 0.00013 0.00000 0.00045 0.00045 2.03361 R19 2.03104 -0.00016 0.00000 -0.00158 -0.00159 2.02944 R20 2.03168 -0.00064 0.00000 -0.00053 -0.00043 2.03125 R21 2.03375 -0.00017 0.00000 -0.00080 -0.00080 2.03295 A1 2.06187 0.00011 0.00000 -0.00106 -0.00121 2.06066 A2 2.06142 -0.00005 0.00000 -0.00421 -0.00428 2.05714 A3 1.51116 0.00027 0.00000 -0.00151 -0.00145 1.50971 A4 2.10476 -0.00008 0.00000 0.00065 0.00076 2.10552 A5 1.87050 -0.00047 0.00000 -0.02104 -0.02112 1.84939 A6 2.07614 0.00006 0.00000 0.00195 0.00193 2.07807 A7 2.07769 0.00003 0.00000 -0.00212 -0.00209 2.07560 A8 1.77566 0.00003 0.00000 0.00164 0.00141 1.77707 A9 1.98834 0.00002 0.00000 0.00073 0.00074 1.98908 A10 1.75601 -0.00009 0.00000 -0.00375 -0.00369 1.75233 A11 1.48846 0.00016 0.00000 0.01033 0.01034 1.49881 A12 2.13598 -0.00028 0.00000 -0.00335 -0.00356 2.13242 A13 2.07523 -0.00003 0.00000 -0.00235 -0.00230 2.07293 A14 2.07734 -0.00004 0.00000 -0.00414 -0.00428 2.07305 A15 1.77651 -0.00010 0.00000 0.01198 0.01181 1.78832 A16 1.57826 -0.00002 0.00000 0.01455 0.01449 1.59275 A17 1.98633 -0.00003 0.00000 -0.00189 -0.00189 1.98444 A18 2.14819 -0.00001 0.00000 -0.01266 -0.01262 2.13557 A19 1.74712 0.00028 0.00000 0.01816 0.01816 1.76528 A20 1.48556 0.00021 0.00000 0.01219 0.01223 1.49779 A21 2.06230 -0.00011 0.00000 -0.00175 -0.00172 2.06058 A22 2.06147 0.00004 0.00000 0.00193 0.00181 2.06328 A23 2.10580 0.00005 0.00000 -0.00840 -0.00866 2.09714 A24 1.77691 0.00006 0.00000 0.00882 0.00884 1.78575 A25 1.75003 0.00018 0.00000 0.01289 0.01290 1.76292 A26 1.57867 0.00011 0.00000 0.01203 0.01217 1.59083 A27 1.48800 0.00012 0.00000 0.00708 0.00709 1.49509 A28 2.14898 -0.00001 0.00000 -0.01253 -0.01257 2.13641 A29 2.07561 0.00006 0.00000 -0.00048 -0.00055 2.07506 A30 2.07482 -0.00008 0.00000 -0.00264 -0.00269 2.07213 A31 1.98621 -0.00008 0.00000 -0.00052 -0.00048 1.98573 A32 1.77293 0.00026 0.00000 0.00839 0.00854 1.78147 A33 1.75903 -0.00014 0.00000 -0.01510 -0.01526 1.74377 A34 1.57801 0.00017 0.00000 0.00106 0.00119 1.57920 A35 2.12952 0.00005 0.00000 0.03080 0.03082 2.16034 A36 1.49320 -0.00003 0.00000 -0.00824 -0.00829 1.48490 A37 2.08317 -0.00022 0.00000 -0.02107 -0.02131 2.06185 A38 2.07534 -0.00004 0.00000 0.00186 0.00186 2.07720 A39 1.98625 0.00016 0.00000 0.00717 0.00718 1.99343 A40 1.28573 0.00018 0.00000 -0.01217 -0.01257 1.27316 D1 0.31758 -0.00025 0.00000 0.00145 0.00143 0.31901 D2 2.88073 -0.00005 0.00000 0.00274 0.00275 2.88348 D3 -1.58944 -0.00017 0.00000 0.00413 0.00419 -1.58525 D4 3.10205 -0.00032 0.00000 -0.01385 -0.01392 3.08814 D5 -0.61798 -0.00012 0.00000 -0.01256 -0.01260 -0.63057 D6 1.19504 -0.00024 0.00000 -0.01117 -0.01116 1.18388 D7 -2.87013 -0.00010 0.00000 -0.00412 -0.00412 -2.87425 D8 -0.31369 -0.00028 0.00000 -0.02012 -0.02003 -0.33373 D9 1.58357 -0.00002 0.00000 0.00810 0.00810 1.59166 D10 1.16375 -0.00005 0.00000 0.00211 0.00208 1.16583 D11 0.62849 -0.00006 0.00000 0.01055 0.01059 0.63908 D12 -3.09826 -0.00025 0.00000 -0.00545 -0.00533 -3.10359 D13 -1.20100 0.00002 0.00000 0.02277 0.02280 -1.17820 D14 -1.62082 -0.00002 0.00000 0.01678 0.01679 -1.60403 D15 1.74777 -0.00013 0.00000 0.01110 0.01089 1.75867 D16 -1.97898 -0.00031 0.00000 -0.00490 -0.00502 -1.98400 D17 -0.08172 -0.00005 0.00000 0.02331 0.02311 -0.05861 D18 -0.50154 -0.00008 0.00000 0.01733 0.01709 -0.48444 D19 3.10975 -0.00029 0.00000 -0.03373 -0.03370 3.07605 D20 -1.10701 -0.00031 0.00000 -0.04072 -0.04055 -1.14755 D21 -0.95354 -0.00020 0.00000 -0.01488 -0.01503 -0.96857 D22 -3.09640 -0.00020 0.00000 -0.01437 -0.01444 -3.11084 D23 -3.09713 -0.00024 0.00000 -0.01620 -0.01626 -3.11339 D24 1.04320 -0.00024 0.00000 -0.01569 -0.01568 1.02752 D25 0.96418 -0.00026 0.00000 -0.01868 -0.01892 0.94526 D26 3.10545 -0.00011 0.00000 -0.01141 -0.01146 3.09398 D27 3.10611 -0.00023 0.00000 -0.01242 -0.01244 3.09368 D28 -1.03581 -0.00008 0.00000 -0.00515 -0.00498 -1.04079 D29 1.58735 -0.00003 0.00000 -0.00758 -0.00747 1.57988 D30 1.16754 -0.00012 0.00000 -0.01405 -0.01395 1.15359 D31 -0.31299 -0.00032 0.00000 -0.02882 -0.02879 -0.34178 D32 -2.86526 -0.00009 0.00000 -0.02205 -0.02193 -2.88719 D33 -1.20189 0.00001 0.00000 0.01803 0.01811 -1.18378 D34 -1.62170 -0.00008 0.00000 0.01156 0.01163 -1.61007 D35 -3.10223 -0.00027 0.00000 -0.00321 -0.00322 -3.10545 D36 0.62868 -0.00004 0.00000 0.00356 0.00364 0.63233 D37 -1.59513 -0.00012 0.00000 0.02509 0.02520 -1.56993 D38 -1.17270 -0.00019 0.00000 0.02194 0.02194 -1.15076 D39 2.88074 -0.00027 0.00000 -0.00735 -0.00713 2.87362 D40 0.31342 -0.00013 0.00000 0.01303 0.01304 0.32646 D41 1.19427 -0.00020 0.00000 -0.00123 -0.00111 1.19317 D42 1.61670 -0.00026 0.00000 -0.00438 -0.00437 1.61233 D43 -0.61304 -0.00034 0.00000 -0.03367 -0.03344 -0.64647 D44 3.10283 -0.00020 0.00000 -0.01329 -0.01327 3.08955 D45 -0.56538 0.00040 0.00000 0.02033 0.02055 -0.54482 D46 1.37519 0.00050 0.00000 0.02919 0.02888 1.40408 D47 -2.31295 0.00031 0.00000 0.00873 0.00856 -2.30440 Item Value Threshold Converged? Maximum Force 0.001755 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.051202 0.001800 NO RMS Displacement 0.011324 0.001200 NO Predicted change in Energy=-8.938252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073434 -1.308700 -1.737481 2 1 0 -0.078126 -2.307398 -1.336994 3 6 0 1.139934 -0.643439 -1.816437 4 1 0 2.051960 -1.212124 -1.767567 5 1 0 1.209029 0.240089 -2.421722 6 6 0 -1.271377 -0.600704 -1.733426 7 1 0 -1.352683 0.281367 -2.341116 8 1 0 -2.194555 -1.145044 -1.635368 9 6 0 0.020583 1.028987 -0.041319 10 1 0 0.031804 2.023090 -0.452700 11 6 0 -1.199490 0.365313 0.032934 12 1 0 -2.107863 0.940694 -0.010412 13 1 0 -1.272517 -0.513524 0.645836 14 6 0 1.207300 0.309606 -0.031214 15 1 0 1.265049 -0.564191 0.592110 16 1 0 2.138476 0.837605 -0.138223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076016 0.000000 3 C 1.386027 2.117144 0.000000 4 H 2.127800 2.433575 1.075910 0.000000 5 H 2.124063 3.053374 1.073203 1.802047 0.000000 6 C 1.391525 2.119861 2.413118 3.379284 2.707969 7 H 2.128184 3.055235 2.709925 3.761790 2.563312 8 H 2.129874 2.432974 3.376865 4.249102 3.757836 9 C 2.889738 3.580501 2.683468 3.482672 2.775082 10 H 3.572473 4.421221 3.193448 4.034416 2.905512 11 C 2.684155 3.205861 3.148120 4.037578 3.441218 12 H 3.490192 4.053363 4.039726 5.002633 4.160172 13 H 2.783937 2.928510 3.449577 4.167097 4.016953 14 C 2.677787 3.194698 2.024809 2.458462 2.391519 15 H 2.787979 2.926489 2.413096 2.570432 3.119805 16 H 3.472291 4.030066 2.450914 2.619855 2.536783 6 7 8 9 10 6 C 0.000000 7 H 1.074220 0.000000 8 H 1.076188 1.800411 0.000000 9 C 2.681097 2.780983 3.489161 0.000000 10 H 3.197317 2.918308 4.048759 1.075919 0.000000 11 C 2.014543 2.380469 2.460602 1.390883 2.121356 12 H 2.458535 2.537162 2.645430 2.130500 2.438313 13 H 2.380859 3.091951 2.540249 2.126882 3.056541 14 C 3.141660 3.448182 4.032609 1.387771 2.120252 15 H 3.441352 4.021356 4.155468 2.118524 3.050664 16 H 4.029951 4.165373 4.994748 2.128730 2.437691 11 12 13 14 15 11 C 0.000000 12 H 1.076143 0.000000 13 H 1.073934 1.800892 0.000000 14 C 2.408289 3.374760 2.699154 0.000000 15 H 2.692696 3.742225 2.538640 1.074891 0.000000 16 H 3.375556 4.249513 3.751689 1.075790 1.805906 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 -1.418149 0.032660 0.272413 2 1 0 -1.807321 0.040079 1.275558 3 6 0 -1.010819 -1.180428 -0.260100 4 1 0 -1.355144 -2.092778 0.194474 5 1 0 -0.849334 -1.254637 -1.318487 6 6 0 -0.942616 1.231703 -0.249606 7 1 0 -0.785232 1.307857 -1.309502 8 1 0 -1.250839 2.155017 0.209382 9 6 0 1.417886 -0.039335 -0.277413 10 1 0 1.796019 -0.053407 -1.284596 11 6 0 1.008142 1.180409 0.250689 12 1 0 1.361107 2.089177 -0.204985 13 1 0 0.855391 1.258640 1.310822 14 6 0 0.944826 -1.227019 0.262522 15 1 0 0.804303 -1.279436 1.326897 16 1 0 1.235426 -2.158452 -0.190587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5994526 4.0233104 2.4686764 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 231.7394770585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.619194760 A.U. after 14 cycles Convg = 0.2308D-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 -0.001733810 -0.000351366 0.003007252 2 1 0.000118592 -0.000299932 -0.000552836 3 6 0.000833318 -0.000362041 -0.000249151 4 1 0.000049632 0.000055727 -0.000175762 5 1 0.000260656 0.000656577 -0.000276994 6 6 0.000006463 0.001798547 -0.000651849 7 1 -0.000014643 -0.000233852 -0.000718447 8 1 -0.000035873 0.000301574 0.000461674 9 6 -0.000139518 -0.000867713 -0.003563598 10 1 -0.000000086 0.000349779 0.000632649 11 6 -0.000718321 -0.001441071 0.000048133 12 1 -0.000111942 -0.000338575 -0.000408417 13 1 -0.000059809 0.000160901 0.000978427 14 6 0.000024063 0.001541623 0.002724256 15 1 0.001230467 -0.000733858 -0.001827032 16 1 0.000290811 -0.000236321 0.000571697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003563598 RMS 0.001042286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001251087 RMS 0.000392020 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02659 0.00073 0.00867 0.01144 0.01243 Eigenvalues --- 0.01332 0.01408 0.01569 0.01686 0.01843 Eigenvalues --- 0.01901 0.02009 0.02175 0.02439 0.02953 Eigenvalues --- 0.03397 0.03832 0.04411 0.05668 0.06057 Eigenvalues --- 0.07499 0.08844 0.09449 0.09647 0.11227 Eigenvalues --- 0.12330 0.13524 0.14048 0.26473 0.28710 Eigenvalues --- 0.30577 0.31954 0.32834 0.38690 0.39017 Eigenvalues --- 0.40234 0.40306 0.40318 0.40344 0.43949 Eigenvalues --- 0.44136 0.53390 Eigenvectors required to have negative eigenvalues: R12 R7 A12 A28 D11 1 -0.45196 0.38974 -0.21697 0.18783 0.17941 R8 D2 D36 A18 D15 1 0.17056 0.16893 0.16806 0.16326 0.16091 RFO step: Lambda0=4.802148745D-05 Lambda=-3.12571630D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00704831 RMS(Int)= 0.00011357 Iteration 2 RMS(Cart)= 0.00009457 RMS(Int)= 0.00006610 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 0.00007 0.00000 -0.00034 -0.00034 2.03303 R2 2.61921 0.00125 0.00000 0.00611 0.00596 2.62517 R3 2.62960 0.00027 0.00000 -0.00452 -0.00451 2.62509 R4 5.26852 0.00013 0.00000 -0.03538 -0.03537 5.23315 R5 2.03317 0.00000 0.00000 -0.00007 -0.00007 2.03311 R6 2.02806 0.00054 0.00000 0.00226 0.00223 2.03029 R7 3.82633 0.00016 0.00000 -0.00449 -0.00452 3.82181 R8 4.56009 -0.00058 0.00000 -0.03831 -0.03825 4.52184 R9 4.51932 0.00026 0.00000 0.01504 0.01508 4.53439 R10 2.02998 -0.00005 0.00000 -0.00009 -0.00008 2.02990 R11 2.03370 -0.00008 0.00000 -0.00035 -0.00035 2.03335 R12 3.80693 -0.00120 0.00000 0.01285 0.01285 3.81978 R13 4.49917 0.00022 0.00000 0.01724 0.01721 4.51638 R14 4.49843 0.00005 0.00000 0.02022 0.02024 4.51867 R15 2.03319 0.00008 0.00000 -0.00014 -0.00014 2.03305 R16 2.62839 0.00079 0.00000 -0.00277 -0.00274 2.62565 R17 2.62251 0.00052 0.00000 0.00227 0.00226 2.62477 R18 2.03361 -0.00007 0.00000 -0.00021 -0.00021 2.03340 R19 2.02944 0.00004 0.00000 0.00061 0.00060 2.03005 R20 2.03125 0.00000 0.00000 -0.00227 -0.00225 2.02900 R21 2.03295 0.00008 0.00000 0.00024 0.00024 2.03319 A1 2.06066 -0.00032 0.00000 0.00298 0.00289 2.06355 A2 2.05714 0.00040 0.00000 0.00600 0.00594 2.06308 A3 1.50971 -0.00007 0.00000 -0.00001 -0.00005 1.50966 A4 2.10552 0.00008 0.00000 -0.00274 -0.00275 2.10277 A5 1.84939 0.00062 0.00000 0.01938 0.01938 1.86876 A6 2.07807 0.00009 0.00000 -0.00025 -0.00026 2.07781 A7 2.07560 0.00021 0.00000 -0.00032 -0.00035 2.07525 A8 1.77707 -0.00021 0.00000 -0.00310 -0.00320 1.77387 A9 1.98908 -0.00018 0.00000 -0.00264 -0.00261 1.98646 A10 1.75233 0.00010 0.00000 -0.00120 -0.00118 1.75115 A11 1.49881 -0.00016 0.00000 -0.00705 -0.00704 1.49176 A12 2.13242 -0.00006 0.00000 0.01468 0.01465 2.14707 A13 2.07293 -0.00034 0.00000 0.00161 0.00161 2.07453 A14 2.07305 0.00022 0.00000 0.00387 0.00380 2.07685 A15 1.78832 -0.00016 0.00000 -0.01006 -0.01010 1.77822 A16 1.59275 -0.00017 0.00000 -0.00977 -0.00980 1.58295 A17 1.98444 0.00003 0.00000 0.00224 0.00222 1.98666 A18 2.13557 0.00064 0.00000 0.00343 0.00345 2.13901 A19 1.76528 -0.00035 0.00000 -0.00810 -0.00808 1.75721 A20 1.49779 -0.00023 0.00000 -0.00608 -0.00605 1.49173 A21 2.06058 -0.00008 0.00000 0.00237 0.00231 2.06289 A22 2.06328 -0.00021 0.00000 -0.00011 -0.00024 2.06304 A23 2.09714 0.00047 0.00000 0.00735 0.00714 2.10428 A24 1.78575 -0.00009 0.00000 -0.00678 -0.00674 1.77901 A25 1.76292 -0.00040 0.00000 -0.00391 -0.00389 1.75903 A26 1.59083 -0.00014 0.00000 -0.00683 -0.00678 1.58405 A27 1.49509 -0.00024 0.00000 -0.00139 -0.00138 1.49370 A28 2.13641 0.00071 0.00000 0.00087 0.00085 2.13726 A29 2.07506 0.00022 0.00000 0.00160 0.00157 2.07663 A30 2.07213 -0.00029 0.00000 0.00213 0.00211 2.07423 A31 1.98573 -0.00007 0.00000 0.00073 0.00073 1.98646 A32 1.78147 -0.00061 0.00000 -0.00779 -0.00767 1.77380 A33 1.74377 0.00026 0.00000 0.01019 0.01007 1.75384 A34 1.57920 -0.00047 0.00000 -0.00606 -0.00598 1.57323 A35 2.16034 -0.00036 0.00000 -0.02173 -0.02166 2.13868 A36 1.48490 0.00015 0.00000 0.01069 0.01063 1.49554 A37 2.06185 0.00067 0.00000 0.01601 0.01584 2.07769 A38 2.07720 0.00036 0.00000 0.00052 0.00053 2.07773 A39 1.99343 -0.00059 0.00000 -0.00698 -0.00697 1.98645 A40 1.27316 0.00022 0.00000 0.01341 0.01326 1.28642 D1 0.31901 -0.00015 0.00000 -0.00440 -0.00439 0.31462 D2 2.88348 0.00001 0.00000 -0.01124 -0.01121 2.87227 D3 -1.58525 -0.00017 0.00000 -0.00079 -0.00075 -1.58600 D4 3.08814 0.00042 0.00000 0.01556 0.01552 3.10366 D5 -0.63057 0.00058 0.00000 0.00872 0.00870 -0.62187 D6 1.18388 0.00041 0.00000 0.01917 0.01917 1.20305 D7 -2.87425 0.00056 0.00000 0.00359 0.00361 -2.87064 D8 -0.33373 0.00041 0.00000 0.01801 0.01807 -0.31565 D9 1.59166 -0.00002 0.00000 0.00309 0.00314 1.59480 D10 1.16583 0.00005 0.00000 0.00564 0.00565 1.17148 D11 0.63908 0.00014 0.00000 -0.01571 -0.01567 0.62341 D12 -3.10359 -0.00001 0.00000 -0.00129 -0.00121 -3.10479 D13 -1.17820 -0.00044 0.00000 -0.01621 -0.01614 -1.19434 D14 -1.60403 -0.00037 0.00000 -0.01366 -0.01363 -1.61766 D15 1.75867 0.00016 0.00000 -0.00910 -0.00923 1.74943 D16 -1.98400 0.00002 0.00000 0.00532 0.00523 -1.97877 D17 -0.05861 -0.00042 0.00000 -0.00959 -0.00970 -0.06831 D18 -0.48444 -0.00035 0.00000 -0.00705 -0.00719 -0.49164 D19 3.07605 0.00035 0.00000 0.01683 0.01684 3.09289 D20 -1.14755 0.00080 0.00000 0.02469 0.02478 -1.12277 D21 -0.96857 0.00020 0.00000 -0.00136 -0.00143 -0.96999 D22 -3.11084 -0.00007 0.00000 -0.00296 -0.00300 -3.11385 D23 -3.11339 0.00015 0.00000 0.00045 0.00041 -3.11299 D24 1.02752 -0.00012 0.00000 -0.00116 -0.00117 1.02635 D25 0.94526 0.00003 0.00000 0.00515 0.00508 0.95034 D26 3.09398 0.00009 0.00000 0.00283 0.00282 3.09680 D27 3.09368 0.00008 0.00000 0.00238 0.00239 3.09607 D28 -1.04079 0.00013 0.00000 0.00007 0.00013 -1.04066 D29 1.57988 -0.00004 0.00000 0.01971 0.01979 1.59967 D30 1.15359 0.00005 0.00000 0.02292 0.02297 1.17657 D31 -0.34178 0.00041 0.00000 0.02832 0.02835 -0.31343 D32 -2.88719 0.00069 0.00000 0.02009 0.02014 -2.86705 D33 -1.18378 -0.00052 0.00000 -0.00822 -0.00818 -1.19196 D34 -1.61007 -0.00043 0.00000 -0.00501 -0.00499 -1.61506 D35 -3.10545 -0.00007 0.00000 0.00038 0.00039 -3.10507 D36 0.63233 0.00021 0.00000 -0.00785 -0.00782 0.62450 D37 -1.56993 -0.00028 0.00000 -0.02153 -0.02147 -1.59140 D38 -1.15076 -0.00011 0.00000 -0.02289 -0.02288 -1.17364 D39 2.87362 0.00036 0.00000 0.00065 0.00077 2.87439 D40 0.32646 -0.00022 0.00000 -0.01405 -0.01406 0.31240 D41 1.19317 0.00023 0.00000 0.00698 0.00704 1.20020 D42 1.61233 0.00039 0.00000 0.00562 0.00563 1.61796 D43 -0.64647 0.00087 0.00000 0.02916 0.02928 -0.61720 D44 3.08955 0.00029 0.00000 0.01445 0.01445 3.10400 D45 -0.54482 -0.00076 0.00000 -0.00833 -0.00835 -0.55318 D46 1.40408 -0.00114 0.00000 -0.02058 -0.02080 1.38328 D47 -2.30440 -0.00030 0.00000 -0.00456 -0.00473 -2.30913 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.034276 0.001800 NO RMS Displacement 0.007038 0.001200 NO Predicted change in Energy=-1.341698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075924 -1.308869 -1.726784 2 1 0 -0.079777 -2.307505 -1.326621 3 6 0 1.138783 -0.640486 -1.813852 4 1 0 2.051743 -1.207742 -1.766671 5 1 0 1.205173 0.238048 -2.428725 6 6 0 -1.271642 -0.601891 -1.739137 7 1 0 -1.347551 0.277852 -2.350810 8 1 0 -2.197255 -1.140750 -1.635934 9 6 0 0.018828 1.024738 -0.046135 10 1 0 0.031104 2.025039 -0.441979 11 6 0 -1.201605 0.365499 0.034300 12 1 0 -2.109368 0.941203 -0.014393 13 1 0 -1.277018 -0.512175 0.649136 14 6 0 1.209903 0.310369 -0.030322 15 1 0 1.279046 -0.574434 0.573972 16 1 0 2.139650 0.842728 -0.129143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075834 0.000000 3 C 1.389183 2.121611 0.000000 4 H 2.130442 2.438544 1.075873 0.000000 5 H 2.127647 3.057053 1.074383 1.801473 0.000000 6 C 1.389140 2.121280 2.411891 3.378269 2.704744 7 H 2.126999 3.056188 2.704353 3.755450 2.554223 8 H 2.129920 2.437356 3.378027 4.251537 3.755812 9 C 2.877373 3.571163 2.674339 3.475191 2.775433 10 H 3.574509 4.423326 3.195936 4.035921 2.918721 11 C 2.678075 3.202430 3.147235 4.037680 3.446059 12 H 3.482815 4.049109 4.036121 5.000329 4.160482 13 H 2.778911 2.925784 3.452372 4.171401 4.024592 14 C 2.674559 3.193263 2.022415 2.455252 2.399497 15 H 2.769263 2.908984 2.392852 2.544946 3.111555 16 H 3.477153 4.035316 2.457622 2.625577 2.554792 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.076002 1.801521 0.000000 9 C 2.679083 2.781430 3.482503 0.000000 10 H 3.206325 2.932061 4.051337 1.075846 0.000000 11 C 2.021343 2.391178 2.459632 1.389433 2.121435 12 H 2.461233 2.545436 2.640388 2.130072 2.437037 13 H 2.389964 3.103030 2.542340 2.127139 3.056005 14 C 3.148067 3.453446 4.036392 1.388967 2.121113 15 H 3.443433 4.022407 4.158013 2.128388 3.057250 16 H 4.039297 4.173184 5.001335 2.130236 2.437559 11 12 13 14 15 11 C 0.000000 12 H 1.076029 0.000000 13 H 1.074254 1.801495 0.000000 14 C 2.413004 3.378722 2.706108 0.000000 15 H 2.707093 3.758282 2.557927 1.073699 0.000000 16 H 3.379120 4.251708 3.757008 1.075919 1.800933 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 1.411187 -0.006044 -0.279135 2 1 0 1.800702 -0.011333 -1.281965 3 6 0 0.972840 -1.208091 0.261941 4 1 0 1.291086 -2.131221 -0.189781 5 1 0 0.819663 -1.274625 1.323265 6 6 0 0.982828 1.203760 0.252459 7 1 0 0.831855 1.279550 1.313269 8 1 0 1.310111 2.120240 -0.206595 9 6 0 -1.411734 0.002547 0.277928 10 1 0 -1.805855 -0.000409 1.278980 11 6 0 -0.974569 1.210308 -0.251906 12 1 0 -1.297672 2.128379 0.206992 13 1 0 -0.821612 1.285875 -1.312527 14 6 0 -0.980682 -1.202669 -0.261402 15 1 0 -0.820614 -1.272039 -1.320834 16 1 0 -1.306883 -2.123284 0.189889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895738 4.0330657 2.4716045 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 231.7471673693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.619310075 A.U. after 12 cycles Convg = 0.6009D-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 0.000212976 0.000007740 -0.000441439 2 1 0.000065942 0.000014397 0.000011772 3 6 -0.000041157 -0.000595929 0.000219324 4 1 0.000026568 -0.000148869 -0.000133138 5 1 -0.000046930 0.000087800 0.000373031 6 6 -0.000120606 0.000370356 0.000041138 7 1 -0.000017163 -0.000020186 -0.000141095 8 1 -0.000012268 0.000090694 0.000122357 9 6 -0.000107003 0.000149976 0.000550615 10 1 0.000061932 -0.000050378 -0.000070469 11 6 0.000202887 -0.000414646 0.000103459 12 1 -0.000000930 -0.000100484 -0.000184837 13 1 -0.000025079 0.000080835 0.000118534 14 6 -0.000039014 0.000603988 -0.000925601 15 1 -0.000160882 -0.000188184 0.000300996 16 1 0.000000725 0.000112891 0.000055353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925601 RMS 0.000252711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000322022 RMS 0.000097862 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02079 0.00313 0.00832 0.01231 0.01324 Eigenvalues --- 0.01337 0.01405 0.01531 0.01698 0.01868 Eigenvalues --- 0.01904 0.01992 0.02178 0.02953 0.03034 Eigenvalues --- 0.03451 0.04025 0.04902 0.05749 0.06120 Eigenvalues --- 0.07609 0.08889 0.09483 0.09677 0.11304 Eigenvalues --- 0.12344 0.13734 0.14179 0.26822 0.28785 Eigenvalues --- 0.30624 0.31933 0.32811 0.38690 0.39018 Eigenvalues --- 0.40235 0.40312 0.40323 0.40352 0.44008 Eigenvalues --- 0.44162 0.53542 Eigenvectors required to have negative eigenvalues: R12 R7 A12 R8 A28 1 -0.45117 0.42061 -0.20546 0.18549 0.17637 D15 D11 D2 D36 A18 1 0.16522 0.16493 0.16363 0.16242 0.15440 RFO step: Lambda0=6.911122013D-06 Lambda=-2.03100047D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00461787 RMS(Int)= 0.00001599 Iteration 2 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 -0.00001 0.00000 -0.00004 -0.00004 2.03299 R2 2.62517 -0.00026 0.00000 -0.00028 -0.00028 2.62490 R3 2.62509 0.00020 0.00000 -0.00112 -0.00111 2.62398 R4 5.23315 0.00001 0.00000 0.00506 0.00505 5.23820 R5 2.03311 0.00010 0.00000 0.00010 0.00010 2.03320 R6 2.03029 0.00006 0.00000 -0.00011 -0.00011 2.03017 R7 3.82181 0.00014 0.00000 -0.00877 -0.00878 3.81303 R8 4.52184 0.00007 0.00000 -0.00692 -0.00691 4.51493 R9 4.53439 -0.00028 0.00000 -0.00890 -0.00889 4.52550 R10 2.02990 -0.00001 0.00000 0.00011 0.00011 2.03001 R11 2.03335 -0.00002 0.00000 -0.00006 -0.00006 2.03328 R12 3.81978 -0.00008 0.00000 0.00966 0.00965 3.82943 R13 4.51638 0.00007 0.00000 0.00772 0.00773 4.52411 R14 4.51867 0.00006 0.00000 0.00872 0.00872 4.52740 R15 2.03305 -0.00002 0.00000 -0.00007 -0.00007 2.03298 R16 2.62565 -0.00001 0.00000 -0.00175 -0.00174 2.62391 R17 2.62477 -0.00014 0.00000 0.00100 0.00100 2.62576 R18 2.03340 -0.00004 0.00000 -0.00006 -0.00006 2.03334 R19 2.03005 -0.00005 0.00000 -0.00033 -0.00033 2.02972 R20 2.02900 0.00032 0.00000 0.00148 0.00148 2.03047 R21 2.03319 0.00005 0.00000 -0.00002 -0.00002 2.03317 A1 2.06355 -0.00006 0.00000 -0.00101 -0.00100 2.06255 A2 2.06308 0.00002 0.00000 0.00079 0.00079 2.06387 A3 1.50966 0.00002 0.00000 0.00337 0.00336 1.51303 A4 2.10277 0.00002 0.00000 0.00045 0.00044 2.10320 A5 1.86876 -0.00013 0.00000 0.00114 0.00113 1.86989 A6 2.07781 0.00000 0.00000 -0.00057 -0.00057 2.07724 A7 2.07525 -0.00003 0.00000 -0.00179 -0.00180 2.07346 A8 1.77387 0.00006 0.00000 0.00324 0.00323 1.77710 A9 1.98646 0.00004 0.00000 0.00002 0.00001 1.98647 A10 1.75115 0.00017 0.00000 0.00142 0.00143 1.75257 A11 1.49176 0.00013 0.00000 -0.00122 -0.00122 1.49055 A12 2.14707 -0.00017 0.00000 0.00020 0.00020 2.14727 A13 2.07453 -0.00002 0.00000 0.00106 0.00105 2.07559 A14 2.07685 -0.00002 0.00000 0.00101 0.00100 2.07785 A15 1.77822 0.00000 0.00000 -0.00331 -0.00333 1.77490 A16 1.58295 -0.00003 0.00000 -0.00584 -0.00585 1.57711 A17 1.98666 0.00004 0.00000 0.00093 0.00093 1.98758 A18 2.13901 0.00006 0.00000 -0.00031 -0.00032 2.13869 A19 1.75721 -0.00007 0.00000 -0.00193 -0.00192 1.75528 A20 1.49173 -0.00004 0.00000 0.00136 0.00137 1.49310 A21 2.06289 0.00008 0.00000 0.00113 0.00114 2.06403 A22 2.06304 -0.00002 0.00000 -0.00013 -0.00013 2.06291 A23 2.10428 -0.00009 0.00000 -0.00051 -0.00053 2.10376 A24 1.77901 0.00002 0.00000 -0.00341 -0.00343 1.77559 A25 1.75903 -0.00015 0.00000 -0.00149 -0.00148 1.75755 A26 1.58405 -0.00005 0.00000 -0.00604 -0.00604 1.57801 A27 1.49370 -0.00010 0.00000 0.00183 0.00184 1.49554 A28 2.13726 0.00009 0.00000 -0.00078 -0.00079 2.13647 A29 2.07663 -0.00004 0.00000 0.00076 0.00075 2.07739 A30 2.07423 0.00005 0.00000 0.00149 0.00149 2.07572 A31 1.98646 0.00001 0.00000 0.00082 0.00081 1.98727 A32 1.77380 0.00015 0.00000 0.00484 0.00483 1.77863 A33 1.75384 0.00007 0.00000 0.00085 0.00086 1.75469 A34 1.57323 0.00015 0.00000 0.00705 0.00704 1.58027 A35 2.13868 -0.00007 0.00000 0.00071 0.00071 2.13939 A36 1.49554 0.00003 0.00000 -0.00183 -0.00183 1.49371 A37 2.07769 -0.00013 0.00000 -0.00377 -0.00378 2.07391 A38 2.07773 0.00001 0.00000 0.00006 0.00005 2.07778 A39 1.98645 0.00007 0.00000 0.00041 0.00040 1.98685 A40 1.28642 0.00001 0.00000 -0.00311 -0.00312 1.28330 D1 0.31462 0.00006 0.00000 -0.00071 -0.00071 0.31390 D2 2.87227 0.00010 0.00000 -0.00503 -0.00502 2.86725 D3 -1.58600 -0.00018 0.00000 -0.00434 -0.00434 -1.59033 D4 3.10366 0.00000 0.00000 0.00018 0.00017 3.10384 D5 -0.62187 0.00003 0.00000 -0.00414 -0.00414 -0.62601 D6 1.20305 -0.00025 0.00000 -0.00344 -0.00345 1.19960 D7 -2.87064 0.00001 0.00000 -0.00408 -0.00408 -2.87472 D8 -0.31565 0.00002 0.00000 0.00171 0.00172 -0.31394 D9 1.59480 -0.00008 0.00000 -0.00241 -0.00241 1.59239 D10 1.17148 -0.00004 0.00000 -0.00001 0.00000 1.17147 D11 0.62341 0.00009 0.00000 -0.00461 -0.00461 0.61879 D12 -3.10479 0.00010 0.00000 0.00118 0.00118 -3.10361 D13 -1.19434 0.00000 0.00000 -0.00294 -0.00294 -1.19728 D14 -1.61766 0.00004 0.00000 -0.00054 -0.00054 -1.61820 D15 1.74943 0.00005 0.00000 -0.00901 -0.00901 1.74042 D16 -1.97877 0.00006 0.00000 -0.00322 -0.00322 -1.98198 D17 -0.06831 -0.00004 0.00000 -0.00734 -0.00734 -0.07565 D18 -0.49164 0.00000 0.00000 -0.00494 -0.00494 -0.49657 D19 3.09289 -0.00005 0.00000 0.00113 0.00113 3.09402 D20 -1.12277 -0.00003 0.00000 0.00314 0.00315 -1.11963 D21 -0.96999 0.00019 0.00000 0.00892 0.00893 -0.96107 D22 -3.11385 0.00011 0.00000 0.00684 0.00684 -3.10701 D23 -3.11299 0.00011 0.00000 0.00788 0.00789 -3.10510 D24 1.02635 0.00002 0.00000 0.00580 0.00580 1.03215 D25 0.95034 0.00019 0.00000 0.00857 0.00857 0.95891 D26 3.09680 0.00010 0.00000 0.00760 0.00759 3.10439 D27 3.09607 0.00014 0.00000 0.00775 0.00775 3.10382 D28 -1.04066 0.00005 0.00000 0.00677 0.00677 -1.03389 D29 1.59967 -0.00014 0.00000 -0.00034 -0.00034 1.59934 D30 1.17657 -0.00009 0.00000 0.00214 0.00215 1.17871 D31 -0.31343 0.00005 0.00000 0.00342 0.00343 -0.31001 D32 -2.86705 0.00001 0.00000 -0.00244 -0.00245 -2.86949 D33 -1.19196 -0.00005 0.00000 -0.00186 -0.00186 -1.19382 D34 -1.61506 0.00000 0.00000 0.00062 0.00062 -1.61444 D35 -3.10507 0.00013 0.00000 0.00189 0.00190 -3.10316 D36 0.62450 0.00010 0.00000 -0.00397 -0.00397 0.62054 D37 -1.59140 -0.00010 0.00000 -0.00539 -0.00540 -1.59680 D38 -1.17364 -0.00002 0.00000 -0.00297 -0.00297 -1.17661 D39 2.87439 0.00002 0.00000 -0.00717 -0.00716 2.86722 D40 0.31240 0.00009 0.00000 -0.00114 -0.00114 0.31125 D41 1.20020 -0.00016 0.00000 -0.00362 -0.00363 1.19658 D42 1.61796 -0.00009 0.00000 -0.00120 -0.00120 1.61676 D43 -0.61720 -0.00005 0.00000 -0.00540 -0.00539 -0.62259 D44 3.10400 0.00003 0.00000 0.00063 0.00063 3.10463 D45 -0.55318 0.00007 0.00000 -0.00381 -0.00382 -0.55699 D46 1.38328 0.00010 0.00000 0.00364 0.00362 1.38690 D47 -2.30913 0.00002 0.00000 -0.00211 -0.00211 -2.31124 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.014060 0.001800 NO RMS Displacement 0.004618 0.001200 NO Predicted change in Energy=-6.713067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077195 -1.308816 -1.726867 2 1 0 -0.083729 -2.307556 -1.327057 3 6 0 1.139386 -0.643690 -1.810283 4 1 0 2.050432 -1.213863 -1.760145 5 1 0 1.209145 0.232025 -2.428688 6 6 0 -1.270829 -0.599559 -1.743163 7 1 0 -1.342602 0.282779 -2.351694 8 1 0 -2.198386 -1.135324 -1.641673 9 6 0 0.016738 1.025401 -0.045939 10 1 0 0.025868 2.026616 -0.439443 11 6 0 -1.200824 0.363306 0.038546 12 1 0 -2.110714 0.935768 -0.007855 13 1 0 -1.272139 -0.517222 0.649474 14 6 0 1.209825 0.313274 -0.035275 15 1 0 1.281001 -0.569209 0.573548 16 1 0 2.138111 0.847693 -0.136583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075812 0.000000 3 C 1.389036 2.120841 0.000000 4 H 2.130005 2.436878 1.075926 0.000000 5 H 2.126362 3.055255 1.074322 1.801473 0.000000 6 C 1.388550 2.121227 2.411553 3.377637 2.704024 7 H 2.127167 3.056874 2.704022 3.755335 2.553413 8 H 2.129978 2.438213 3.377995 4.251195 3.755037 9 C 2.878004 3.572108 2.675652 3.476883 2.780067 10 H 3.576757 4.425485 3.201509 4.042748 2.928787 11 C 2.678660 3.200980 3.147823 4.036510 3.451439 12 H 3.482580 4.045753 4.038141 5.000657 4.168591 13 H 2.775159 2.919638 3.447006 4.163058 4.024080 14 C 2.673777 3.195424 2.017771 2.452335 2.394792 15 H 2.771936 2.914900 2.389196 2.540419 3.108145 16 H 3.476653 4.038489 2.454169 2.625576 2.548680 6 7 8 9 10 6 C 0.000000 7 H 1.074236 0.000000 8 H 1.075968 1.802086 0.000000 9 C 2.679345 2.777732 3.481648 0.000000 10 H 3.205917 2.927521 4.048522 1.075807 0.000000 11 C 2.026450 2.395795 2.462551 1.388511 2.121284 12 H 2.464535 2.551465 2.639408 2.129680 2.437458 13 H 2.394053 3.106763 2.547418 2.127084 3.056415 14 C 3.147029 3.446972 4.036689 1.389495 2.121473 15 H 3.446725 4.020724 4.163391 2.127183 3.056111 16 H 4.036893 4.164277 5.000286 2.130733 2.437859 11 12 13 14 15 11 C 0.000000 12 H 1.075996 0.000000 13 H 1.074079 1.801796 0.000000 14 C 2.412298 3.378496 2.705319 0.000000 15 H 2.704675 3.755891 2.554798 1.074480 0.000000 16 H 3.378430 4.251687 3.756419 1.075909 1.801814 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 -1.411262 0.008665 0.278814 2 1 0 -1.801455 0.009920 1.281370 3 6 0 -0.983837 -1.199439 -0.257109 4 1 0 -1.310917 -2.117470 0.198801 5 1 0 -0.835458 -1.271081 -1.318720 6 6 0 -0.972456 1.212087 -0.257186 7 1 0 -0.816325 1.282259 -1.317697 8 1 0 -1.290237 2.133674 0.198223 9 6 0 1.412343 -0.009059 -0.277826 10 1 0 1.808904 -0.012718 -1.277869 11 6 0 0.987741 1.200097 0.256607 12 1 0 1.319145 2.117098 -0.198417 13 1 0 0.830573 1.273039 1.316619 14 6 0 0.967451 -1.212116 0.256422 15 1 0 0.811418 -1.281686 1.317234 16 1 0 1.284466 -2.134448 -0.197876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917003 4.0317372 2.4714785 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 231.7569919568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.619322989 A.U. after 14 cycles Convg = 0.8375D-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 -0.001273945 -0.000365878 -0.000334513 2 1 -0.000121133 0.000000679 0.000070409 3 6 0.000886608 0.000831116 0.000701251 4 1 0.000010775 -0.000112676 -0.000216887 5 1 0.000090614 0.000101245 0.000157032 6 6 0.000335024 -0.000606792 -0.000508129 7 1 -0.000006122 -0.000026923 0.000083151 8 1 0.000000611 0.000088830 0.000125484 9 6 -0.000758202 0.000365201 0.000461176 10 1 -0.000079647 -0.000071611 -0.000202476 11 6 0.000453447 0.000592851 0.000501916 12 1 -0.000017972 -0.000117765 -0.000192517 13 1 -0.000012159 -0.000055918 -0.000012282 14 6 0.000398022 -0.000996841 -0.000905544 15 1 0.000092478 0.000251642 0.000076500 16 1 0.000001601 0.000122839 0.000195427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273945 RMS 0.000425001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000940731 RMS 0.000149893 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04885 0.00423 0.00881 0.01216 0.01328 Eigenvalues --- 0.01380 0.01425 0.01658 0.01717 0.01867 Eigenvalues --- 0.01899 0.02124 0.02184 0.02906 0.03031 Eigenvalues --- 0.03440 0.04028 0.04899 0.06041 0.06117 Eigenvalues --- 0.07620 0.08900 0.09491 0.09693 0.11320 Eigenvalues --- 0.12354 0.13740 0.14187 0.26824 0.28966 Eigenvalues --- 0.30629 0.32048 0.32813 0.38690 0.39017 Eigenvalues --- 0.40235 0.40311 0.40323 0.40351 0.43994 Eigenvalues --- 0.44172 0.53527 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D15 A28 1 -0.44455 0.42607 0.19280 0.17815 0.16949 A12 R14 D2 A18 D39 1 -0.16758 -0.15191 0.14855 0.14732 0.14306 RFO step: Lambda0=1.411673100D-05 Lambda=-1.20690186D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206898 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00003 0.00000 0.00008 0.00008 2.03307 R2 2.62490 0.00094 0.00000 0.00033 0.00033 2.62523 R3 2.62398 -0.00045 0.00000 0.00112 0.00112 2.62510 R4 5.23820 0.00024 0.00000 0.00837 0.00837 5.24657 R5 2.03320 0.00006 0.00000 0.00008 0.00008 2.03328 R6 2.03017 0.00000 0.00000 -0.00023 -0.00022 2.02995 R7 3.81303 -0.00028 0.00000 0.00582 0.00582 3.81886 R8 4.51493 -0.00012 0.00000 0.00565 0.00565 4.52058 R9 4.52550 -0.00015 0.00000 -0.00266 -0.00266 4.52284 R10 2.03001 -0.00003 0.00000 -0.00007 -0.00008 2.02994 R11 2.03328 -0.00003 0.00000 0.00000 0.00000 2.03328 R12 3.82943 0.00027 0.00000 -0.00989 -0.00989 3.81955 R13 4.52411 0.00003 0.00000 -0.00249 -0.00249 4.52162 R14 4.52740 0.00002 0.00000 -0.00526 -0.00525 4.52214 R15 2.03298 0.00001 0.00000 0.00005 0.00005 2.03303 R16 2.62391 -0.00036 0.00000 0.00133 0.00133 2.62523 R17 2.62576 0.00061 0.00000 -0.00061 -0.00061 2.62516 R18 2.03334 -0.00004 0.00000 -0.00003 -0.00003 2.03330 R19 2.02972 0.00007 0.00000 0.00041 0.00041 2.03013 R20 2.03047 -0.00013 0.00000 -0.00054 -0.00054 2.02994 R21 2.03317 0.00004 0.00000 0.00009 0.00009 2.03327 A1 2.06255 0.00006 0.00000 0.00010 0.00010 2.06265 A2 2.06387 -0.00006 0.00000 -0.00066 -0.00066 2.06321 A3 1.51303 0.00005 0.00000 0.00187 0.00187 1.51489 A4 2.10320 -0.00002 0.00000 -0.00002 -0.00002 2.10318 A5 1.86989 0.00004 0.00000 -0.00288 -0.00288 1.86701 A6 2.07724 -0.00005 0.00000 -0.00005 -0.00005 2.07720 A7 2.07346 0.00001 0.00000 0.00111 0.00111 2.07457 A8 1.77710 -0.00006 0.00000 0.00022 0.00021 1.77732 A9 1.98647 -0.00002 0.00000 -0.00008 -0.00008 1.98640 A10 1.75257 0.00010 0.00000 0.00248 0.00248 1.75506 A11 1.49055 0.00010 0.00000 0.00225 0.00225 1.49279 A12 2.14727 0.00003 0.00000 -0.00547 -0.00546 2.14181 A13 2.07559 0.00004 0.00000 -0.00119 -0.00119 2.07440 A14 2.07785 -0.00001 0.00000 -0.00042 -0.00043 2.07743 A15 1.77490 0.00005 0.00000 0.00188 0.00188 1.77677 A16 1.57711 0.00002 0.00000 0.00124 0.00125 1.57835 A17 1.98758 0.00002 0.00000 -0.00098 -0.00098 1.98660 A18 2.13869 -0.00010 0.00000 0.00238 0.00238 2.14107 A19 1.75528 -0.00003 0.00000 0.00062 0.00062 1.75591 A20 1.49310 -0.00002 0.00000 0.00100 0.00100 1.49410 A21 2.06403 0.00002 0.00000 -0.00071 -0.00072 2.06331 A22 2.06291 0.00004 0.00000 0.00004 0.00003 2.06295 A23 2.10376 -0.00008 0.00000 -0.00086 -0.00086 2.10289 A24 1.77559 0.00009 0.00000 0.00205 0.00204 1.77763 A25 1.75755 -0.00010 0.00000 -0.00245 -0.00245 1.75509 A26 1.57801 0.00006 0.00000 0.00110 0.00110 1.57911 A27 1.49554 -0.00007 0.00000 -0.00199 -0.00199 1.49355 A28 2.13647 -0.00014 0.00000 0.00410 0.00410 2.14058 A29 2.07739 0.00001 0.00000 0.00018 0.00018 2.07757 A30 2.07572 0.00005 0.00000 -0.00122 -0.00123 2.07449 A31 1.98727 0.00002 0.00000 -0.00076 -0.00076 1.98651 A32 1.77863 0.00005 0.00000 -0.00089 -0.00089 1.77774 A33 1.75469 -0.00001 0.00000 0.00160 0.00160 1.75629 A34 1.58027 0.00005 0.00000 -0.00045 -0.00045 1.57982 A35 2.13939 0.00013 0.00000 0.00078 0.00078 2.14017 A36 1.49371 -0.00003 0.00000 0.00067 0.00067 1.49438 A37 2.07391 -0.00008 0.00000 0.00069 0.00069 2.07460 A38 2.07778 -0.00002 0.00000 -0.00023 -0.00023 2.07755 A39 1.98685 0.00001 0.00000 -0.00107 -0.00107 1.98578 A40 1.28330 0.00003 0.00000 -0.00100 -0.00100 1.28230 D1 0.31390 0.00017 0.00000 0.00131 0.00131 0.31522 D2 2.86725 0.00007 0.00000 0.00309 0.00309 2.87034 D3 -1.59033 0.00011 0.00000 -0.00183 -0.00183 -1.59217 D4 3.10384 0.00009 0.00000 -0.00065 -0.00066 3.10318 D5 -0.62601 -0.00001 0.00000 0.00112 0.00112 -0.62488 D6 1.19960 0.00003 0.00000 -0.00380 -0.00380 1.19580 D7 -2.87472 -0.00003 0.00000 0.00276 0.00276 -2.87196 D8 -0.31394 0.00008 0.00000 -0.00236 -0.00235 -0.31629 D9 1.59239 0.00007 0.00000 -0.00053 -0.00053 1.59186 D10 1.17147 0.00006 0.00000 -0.00051 -0.00050 1.17097 D11 0.61879 0.00003 0.00000 0.00458 0.00458 0.62337 D12 -3.10361 0.00014 0.00000 -0.00054 -0.00054 -3.10414 D13 -1.19728 0.00013 0.00000 0.00129 0.00129 -1.19599 D14 -1.61820 0.00012 0.00000 0.00131 0.00132 -1.61688 D15 1.74042 -0.00009 0.00000 0.00242 0.00242 1.74284 D16 -1.98198 0.00002 0.00000 -0.00270 -0.00270 -1.98468 D17 -0.07565 0.00001 0.00000 -0.00088 -0.00088 -0.07653 D18 -0.49657 0.00000 0.00000 -0.00085 -0.00085 -0.49742 D19 3.09402 0.00001 0.00000 0.00089 0.00089 3.09491 D20 -1.11963 -0.00003 0.00000 0.00050 0.00050 -1.11913 D21 -0.96107 0.00000 0.00000 0.00167 0.00167 -0.95940 D22 -3.10701 0.00001 0.00000 0.00164 0.00164 -3.10536 D23 -3.10510 0.00004 0.00000 0.00073 0.00072 -3.10437 D24 1.03215 0.00004 0.00000 0.00070 0.00070 1.03285 D25 0.95891 0.00008 0.00000 0.00133 0.00133 0.96024 D26 3.10439 0.00008 0.00000 0.00135 0.00135 3.10574 D27 3.10382 0.00008 0.00000 0.00176 0.00177 3.10558 D28 -1.03389 0.00008 0.00000 0.00179 0.00179 -1.03210 D29 1.59934 0.00004 0.00000 -0.00627 -0.00627 1.59307 D30 1.17871 0.00005 0.00000 -0.00639 -0.00639 1.17232 D31 -0.31001 0.00010 0.00000 -0.00471 -0.00471 -0.31472 D32 -2.86949 -0.00006 0.00000 -0.00113 -0.00113 -2.87062 D33 -1.19382 0.00011 0.00000 -0.00135 -0.00135 -1.19517 D34 -1.61444 0.00012 0.00000 -0.00147 -0.00147 -1.61591 D35 -3.10316 0.00017 0.00000 0.00021 0.00021 -3.10296 D36 0.62054 0.00001 0.00000 0.00379 0.00379 0.62433 D37 -1.59680 0.00016 0.00000 0.00323 0.00323 -1.59356 D38 -1.17661 0.00018 0.00000 0.00397 0.00397 -1.17265 D39 2.86722 0.00002 0.00000 0.00302 0.00302 2.87024 D40 0.31125 0.00017 0.00000 0.00449 0.00449 0.31575 D41 1.19658 0.00009 0.00000 -0.00183 -0.00183 1.19474 D42 1.61676 0.00010 0.00000 -0.00110 -0.00110 1.61566 D43 -0.62259 -0.00006 0.00000 -0.00204 -0.00205 -0.62463 D44 3.10463 0.00009 0.00000 -0.00057 -0.00057 3.10405 D45 -0.55699 -0.00016 0.00000 -0.00109 -0.00109 -0.55809 D46 1.38690 -0.00006 0.00000 -0.00047 -0.00047 1.38643 D47 -2.31124 -0.00020 0.00000 -0.00164 -0.00164 -2.31288 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.006998 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy= 1.025985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078015 -1.308914 -1.727917 2 1 0 -0.085759 -2.308082 -1.329085 3 6 0 1.139495 -0.645071 -1.810950 4 1 0 2.049864 -1.216569 -1.762787 5 1 0 1.210563 0.232841 -2.425874 6 6 0 -1.271229 -0.597727 -1.740924 7 1 0 -1.342703 0.283759 -2.350654 8 1 0 -2.199173 -1.132979 -1.640285 9 6 0 0.016993 1.025689 -0.045776 10 1 0 0.024933 2.025415 -0.443147 11 6 0 -1.200257 0.361319 0.036858 12 1 0 -2.111069 0.932197 -0.010570 13 1 0 -1.270629 -0.517678 0.650473 14 6 0 1.210285 0.314552 -0.033887 15 1 0 1.282571 -0.566982 0.575678 16 1 0 2.138220 0.849854 -0.134251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389212 2.121095 0.000000 4 H 2.130167 2.437290 1.075965 0.000000 5 H 2.127107 3.056090 1.074203 1.801361 0.000000 6 C 1.389142 2.121383 2.412206 3.378328 2.705234 7 H 2.126933 3.056330 2.704684 3.755807 2.554881 8 H 2.130245 2.438080 3.378444 4.251625 3.756184 9 C 2.879062 3.573720 2.677179 3.479714 2.778144 10 H 3.574770 4.424516 3.200724 4.043793 2.924081 11 C 2.676479 3.199002 3.146690 4.036303 3.448712 12 H 3.479248 4.042249 4.036745 5.000083 4.166057 13 H 2.775811 2.920294 3.447250 4.163886 4.022873 14 C 2.676770 3.199293 2.020851 2.457300 2.393383 15 H 2.776366 2.920938 2.392187 2.545412 3.107124 16 H 3.480194 4.043052 2.458368 2.632497 2.548095 6 7 8 9 10 6 C 0.000000 7 H 1.074196 0.000000 8 H 1.075966 1.801475 0.000000 9 C 2.677410 2.776994 3.480474 0.000000 10 H 3.200802 2.922735 4.044162 1.075834 0.000000 11 C 2.021217 2.393015 2.458368 1.389213 2.121487 12 H 2.457666 2.546929 2.632239 2.130406 2.438186 13 H 2.392737 3.107130 2.547227 2.127138 3.056437 14 C 3.147084 3.447623 4.037359 1.389173 2.121227 15 H 3.448113 4.022343 4.165739 2.127085 3.056170 16 H 4.037478 4.165301 5.001275 2.130340 2.437898 11 12 13 14 15 11 C 0.000000 12 H 1.075978 0.000000 13 H 1.074296 1.801514 0.000000 14 C 2.412033 3.378376 2.704790 0.000000 15 H 2.704903 3.756064 2.554771 1.074196 0.000000 16 H 3.378369 4.251887 3.755821 1.075958 1.800988 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 1.412180 0.003444 0.278090 2 1 0 1.803447 0.004634 1.280275 3 6 0 0.974279 1.208509 -0.256674 4 1 0 1.295340 2.128926 0.198797 5 1 0 0.821134 1.279893 -1.317505 6 6 0 0.980641 -1.203688 -0.257000 7 1 0 0.826575 -1.274983 -1.317696 8 1 0 1.307129 -2.122682 0.197488 9 6 0 -1.412674 -0.003635 -0.277919 10 1 0 -1.805396 -0.004687 -1.279511 11 6 0 -0.974132 -1.208417 0.256960 12 1 0 -1.295289 -2.129286 -0.197559 13 1 0 -0.819317 -1.279042 1.317694 14 6 0 -0.980356 1.203608 0.256373 15 1 0 -0.826167 1.275719 1.316996 16 1 0 -1.307078 2.122584 -0.197964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912146 4.0324810 2.4714643 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 231.7536908185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.619321950 A.U. after 14 cycles Convg = 0.9862D-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 0.000005632 -0.000108566 -0.000080025 2 1 -0.000043658 0.000006172 0.000005576 3 6 0.000071723 0.000061447 0.000068024 4 1 0.000005640 -0.000024760 0.000005919 5 1 0.000007488 0.000068684 0.000037505 6 6 0.000069607 -0.000011955 -0.000002341 7 1 -0.000029262 0.000039965 0.000001806 8 1 -0.000001584 0.000002181 0.000071785 9 6 -0.000103114 0.000060372 0.000024188 10 1 -0.000029486 -0.000011449 -0.000037006 11 6 -0.000036050 -0.000021245 0.000023132 12 1 0.000016478 0.000030367 0.000000191 13 1 -0.000018152 0.000030232 -0.000041863 14 6 0.000118025 -0.000123552 0.000002642 15 1 -0.000027641 -0.000049507 0.000017897 16 1 -0.000005644 0.000051616 -0.000097431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123552 RMS 0.000050384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134800 RMS 0.000026264 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04946 0.00270 0.00875 0.01199 0.01238 Eigenvalues --- 0.01365 0.01433 0.01684 0.01725 0.01856 Eigenvalues --- 0.01916 0.02112 0.02283 0.02793 0.03020 Eigenvalues --- 0.03513 0.04025 0.05117 0.06006 0.06182 Eigenvalues --- 0.07642 0.08913 0.09490 0.09687 0.11306 Eigenvalues --- 0.12328 0.13711 0.14186 0.26887 0.28748 Eigenvalues --- 0.30604 0.32004 0.32836 0.38690 0.39017 Eigenvalues --- 0.40235 0.40305 0.40322 0.40351 0.44022 Eigenvalues --- 0.44181 0.53500 Eigenvectors required to have negative eigenvalues: R7 R12 R8 A12 A28 1 0.44056 -0.43650 0.19457 -0.17266 0.17020 D15 R14 A18 D2 R2 1 0.16656 -0.15257 0.14220 0.13848 -0.13734 RFO step: Lambda0=3.779012712D-08 Lambda=-1.63127608D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133798 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62523 0.00007 0.00000 -0.00004 -0.00004 2.62519 R3 2.62510 0.00004 0.00000 0.00010 0.00010 2.62520 R4 5.24657 0.00001 0.00000 0.00456 0.00456 5.25113 R5 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R6 2.02995 0.00004 0.00000 -0.00002 -0.00002 2.02993 R7 3.81886 -0.00004 0.00000 -0.00195 -0.00195 3.81691 R8 4.52058 0.00000 0.00000 0.00080 0.00080 4.52138 R9 4.52284 -0.00005 0.00000 -0.00362 -0.00362 4.51921 R10 2.02994 0.00004 0.00000 0.00000 0.00000 2.02994 R11 2.03328 0.00001 0.00000 0.00007 0.00007 2.03336 R12 3.81955 0.00001 0.00000 -0.00226 -0.00226 3.81729 R13 4.52162 -0.00002 0.00000 -0.00078 -0.00078 4.52084 R14 4.52214 -0.00002 0.00000 -0.00312 -0.00312 4.51903 R15 2.03303 0.00000 0.00000 0.00005 0.00005 2.03308 R16 2.62523 -0.00003 0.00000 0.00000 0.00000 2.62524 R17 2.62516 0.00013 0.00000 0.00045 0.00045 2.62561 R18 2.03330 0.00000 0.00000 0.00004 0.00004 2.03335 R19 2.03013 -0.00003 0.00000 -0.00002 -0.00002 2.03011 R20 2.02994 0.00005 0.00000 0.00036 0.00036 2.03030 R21 2.03327 0.00003 0.00000 0.00011 0.00011 2.03338 A1 2.06265 0.00004 0.00000 0.00012 0.00012 2.06277 A2 2.06321 -0.00001 0.00000 -0.00033 -0.00033 2.06289 A3 1.51489 0.00002 0.00000 0.00132 0.00132 1.51621 A4 2.10318 -0.00003 0.00000 -0.00002 -0.00002 2.10317 A5 1.86701 -0.00002 0.00000 -0.00068 -0.00068 1.86633 A6 2.07720 0.00000 0.00000 -0.00026 -0.00026 2.07693 A7 2.07457 0.00000 0.00000 0.00006 0.00006 2.07463 A8 1.77732 0.00000 0.00000 0.00082 0.00082 1.77814 A9 1.98640 0.00001 0.00000 0.00035 0.00035 1.98675 A10 1.75506 0.00000 0.00000 -0.00003 -0.00003 1.75503 A11 1.49279 0.00000 0.00000 -0.00084 -0.00084 1.49195 A12 2.14181 0.00000 0.00000 -0.00133 -0.00133 2.14047 A13 2.07440 0.00004 0.00000 0.00053 0.00053 2.07493 A14 2.07743 -0.00001 0.00000 0.00001 0.00001 2.07744 A15 1.77677 0.00004 0.00000 0.00081 0.00081 1.77759 A16 1.57835 0.00004 0.00000 0.00056 0.00056 1.57891 A17 1.98660 -0.00002 0.00000 -0.00015 -0.00015 1.98645 A18 2.14107 -0.00003 0.00000 -0.00061 -0.00061 2.14046 A19 1.75591 -0.00004 0.00000 -0.00093 -0.00093 1.75497 A20 1.49410 -0.00004 0.00000 -0.00075 -0.00075 1.49335 A21 2.06331 -0.00003 0.00000 -0.00064 -0.00065 2.06266 A22 2.06295 0.00001 0.00000 -0.00032 -0.00032 2.06263 A23 2.10289 0.00002 0.00000 0.00047 0.00047 2.10336 A24 1.77763 -0.00003 0.00000 -0.00090 -0.00090 1.77673 A25 1.75509 0.00003 0.00000 0.00053 0.00053 1.75563 A26 1.57911 -0.00002 0.00000 -0.00107 -0.00107 1.57804 A27 1.49355 0.00000 0.00000 0.00012 0.00012 1.49367 A28 2.14058 0.00000 0.00000 0.00110 0.00110 2.14167 A29 2.07757 -0.00002 0.00000 -0.00047 -0.00047 2.07710 A30 2.07449 0.00002 0.00000 0.00033 0.00033 2.07482 A31 1.98651 0.00001 0.00000 -0.00002 -0.00002 1.98649 A32 1.77774 0.00000 0.00000 -0.00005 -0.00005 1.77769 A33 1.75629 -0.00003 0.00000 -0.00218 -0.00219 1.75411 A34 1.57982 -0.00001 0.00000 0.00034 0.00033 1.58015 A35 2.14017 0.00002 0.00000 0.00167 0.00166 2.14184 A36 1.49438 -0.00005 0.00000 -0.00351 -0.00351 1.49088 A37 2.07460 -0.00002 0.00000 0.00036 0.00036 2.07496 A38 2.07755 -0.00002 0.00000 -0.00094 -0.00094 2.07660 A39 1.98578 0.00005 0.00000 0.00112 0.00112 1.98690 A40 1.28230 0.00000 0.00000 -0.00216 -0.00216 1.28015 D1 0.31522 0.00001 0.00000 -0.00078 -0.00078 0.31443 D2 2.87034 0.00003 0.00000 -0.00039 -0.00039 2.86994 D3 -1.59217 0.00001 0.00000 -0.00118 -0.00118 -1.59334 D4 3.10318 -0.00001 0.00000 -0.00154 -0.00154 3.10164 D5 -0.62488 0.00001 0.00000 -0.00115 -0.00115 -0.62604 D6 1.19580 -0.00001 0.00000 -0.00194 -0.00194 1.19386 D7 -2.87196 0.00001 0.00000 -0.00006 -0.00006 -2.87201 D8 -0.31629 0.00002 0.00000 0.00061 0.00061 -0.31568 D9 1.59186 0.00000 0.00000 0.00002 0.00002 1.59188 D10 1.17097 0.00000 0.00000 0.00006 0.00006 1.17103 D11 0.62337 0.00002 0.00000 0.00062 0.00062 0.62399 D12 -3.10414 0.00003 0.00000 0.00128 0.00129 -3.10286 D13 -1.19599 0.00001 0.00000 0.00069 0.00069 -1.19530 D14 -1.61688 0.00001 0.00000 0.00074 0.00074 -1.61615 D15 1.74284 0.00000 0.00000 -0.00112 -0.00112 1.74172 D16 -1.98468 0.00002 0.00000 -0.00045 -0.00045 -1.98513 D17 -0.07653 -0.00001 0.00000 -0.00105 -0.00105 -0.07758 D18 -0.49742 0.00000 0.00000 -0.00100 -0.00100 -0.49842 D19 3.09491 0.00002 0.00000 0.00057 0.00057 3.09548 D20 -1.11913 0.00001 0.00000 0.00058 0.00058 -1.11855 D21 -0.95940 0.00000 0.00000 0.00154 0.00154 -0.95786 D22 -3.10536 0.00003 0.00000 0.00339 0.00339 -3.10197 D23 -3.10437 0.00000 0.00000 0.00154 0.00154 -3.10283 D24 1.03285 0.00003 0.00000 0.00339 0.00339 1.03624 D25 0.96024 0.00001 0.00000 0.00076 0.00076 0.96101 D26 3.10574 -0.00001 0.00000 0.00013 0.00013 3.10588 D27 3.10558 0.00000 0.00000 0.00072 0.00072 3.10630 D28 -1.03210 -0.00002 0.00000 0.00009 0.00009 -1.03201 D29 1.59307 0.00002 0.00000 -0.00246 -0.00246 1.59061 D30 1.17232 0.00000 0.00000 -0.00276 -0.00276 1.16957 D31 -0.31472 0.00000 0.00000 -0.00232 -0.00232 -0.31704 D32 -2.87062 0.00000 0.00000 -0.00202 -0.00202 -2.87265 D33 -1.19517 0.00002 0.00000 -0.00084 -0.00084 -1.19601 D34 -1.61591 0.00000 0.00000 -0.00114 -0.00114 -1.61705 D35 -3.10296 0.00001 0.00000 -0.00070 -0.00070 -3.10366 D36 0.62433 0.00000 0.00000 -0.00041 -0.00041 0.62392 D37 -1.59356 0.00003 0.00000 0.00172 0.00172 -1.59184 D38 -1.17265 0.00004 0.00000 0.00242 0.00242 -1.17023 D39 2.87024 0.00003 0.00000 -0.00002 -0.00002 2.87023 D40 0.31575 -0.00002 0.00000 -0.00137 -0.00137 0.31438 D41 1.19474 0.00001 0.00000 0.00004 0.00004 1.19478 D42 1.61566 0.00003 0.00000 0.00074 0.00074 1.61640 D43 -0.62463 0.00001 0.00000 -0.00170 -0.00170 -0.62634 D44 3.10405 -0.00003 0.00000 -0.00305 -0.00305 3.10100 D45 -0.55809 0.00000 0.00000 -0.00165 -0.00166 -0.55974 D46 1.38643 -0.00001 0.00000 0.00056 0.00056 1.38699 D47 -2.31288 0.00001 0.00000 0.00119 0.00119 -2.31169 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006582 0.001800 NO RMS Displacement 0.001338 0.001200 NO Predicted change in Energy=-7.967971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077963 -1.308658 -1.728447 2 1 0 -0.086606 -2.308238 -1.330688 3 6 0 1.139922 -0.645358 -1.809980 4 1 0 2.049849 -1.217549 -1.761058 5 1 0 1.211996 0.232950 -2.424207 6 6 0 -1.270813 -0.596744 -1.740588 7 1 0 -1.342330 0.285580 -2.349100 8 1 0 -2.199072 -1.131529 -1.639938 9 6 0 0.016474 1.024899 -0.046118 10 1 0 0.023765 2.023905 -0.445382 11 6 0 -1.200682 0.360400 0.036895 12 1 0 -2.111317 0.931640 -0.010050 13 1 0 -1.271118 -0.518615 0.650460 14 6 0 1.210400 0.314362 -0.034128 15 1 0 1.284194 -0.566219 0.576966 16 1 0 2.137392 0.850797 -0.137735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389193 2.121145 0.000000 4 H 2.130011 2.437059 1.075994 0.000000 5 H 2.127118 3.056106 1.074195 1.801586 0.000000 6 C 1.389195 2.121221 2.412223 3.378256 2.705562 7 H 2.127306 3.056452 2.705341 3.756603 2.555971 8 H 2.130332 2.437784 3.378484 4.251517 3.756629 9 C 2.878305 3.573590 2.676397 3.479110 2.777006 10 H 3.572476 4.423054 3.198890 4.042653 2.921500 11 C 2.676319 3.198918 3.146573 4.035902 3.448808 12 H 3.479419 4.042320 4.036982 5.000034 4.166621 13 H 2.776146 2.920748 3.447164 4.163262 4.022969 14 C 2.676712 3.200206 2.019822 2.456361 2.391465 15 H 2.778779 2.924528 2.392611 2.544958 3.106594 16 H 3.478708 4.043366 2.455572 2.630760 2.542843 6 7 8 9 10 6 C 0.000000 7 H 1.074196 0.000000 8 H 1.076006 1.801420 0.000000 9 C 2.675456 2.774287 3.478374 0.000000 10 H 3.197076 2.917556 4.040387 1.075861 0.000000 11 C 2.020022 2.391367 2.456502 1.389216 2.121111 12 H 2.457065 2.545562 2.630760 2.130140 2.437444 13 H 2.392324 3.106309 2.546111 2.127334 3.056468 14 C 3.146194 3.446208 4.036548 1.389412 2.121266 15 H 3.449645 4.023189 4.167418 2.127676 3.056570 16 H 4.034896 4.161499 4.999115 2.130023 2.436852 11 12 13 14 15 11 C 0.000000 12 H 1.076000 0.000000 13 H 1.074285 1.801512 0.000000 14 C 2.412567 3.378671 2.705632 0.000000 15 H 2.706456 3.757348 2.556812 1.074386 0.000000 16 H 3.378420 4.251396 3.756925 1.076017 1.801855 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 1.412325 -0.004142 0.277507 2 1 0 1.804646 -0.005879 1.279270 3 6 0 0.980248 1.203592 -0.255920 4 1 0 1.306208 2.121831 0.200535 5 1 0 0.826724 1.276726 -1.316569 6 6 0 0.973131 -1.208620 -0.257472 7 1 0 0.817263 -1.279228 -1.317951 8 1 0 1.294297 -2.129667 0.196745 9 6 0 -1.411908 0.003503 -0.277728 10 1 0 -1.802695 0.003940 -1.280106 11 6 0 -0.980116 -1.203522 0.257591 12 1 0 -1.306848 -2.122505 -0.196824 13 1 0 -0.825678 -1.274988 1.318312 14 6 0 -0.973578 1.209035 0.256148 15 1 0 -0.820857 1.281819 1.317131 16 1 0 -1.293672 2.128868 -0.201301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904852 4.0356798 2.4723589 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 231.7791477890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.619321774 A.U. after 10 cycles Convg = 0.7333D-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 -0.000091380 -0.000131900 -0.000011636 2 1 -0.000018079 0.000001287 0.000011242 3 6 0.000062307 0.000027133 0.000051662 4 1 0.000005373 0.000007218 -0.000055985 5 1 0.000029310 0.000022822 -0.000027302 6 6 -0.000090860 -0.000021752 0.000000551 7 1 -0.000001151 -0.000014850 -0.000072206 8 1 0.000027062 -0.000027089 -0.000022490 9 6 0.000087468 0.000008530 0.000097859 10 1 -0.000001835 0.000005727 0.000021475 11 6 0.000063700 0.000018002 0.000087129 12 1 0.000002418 -0.000012118 -0.000040460 13 1 0.000005200 0.000033071 -0.000006086 14 6 -0.000071919 0.000029695 -0.000055062 15 1 -0.000011710 0.000075176 -0.000089773 16 1 0.000004096 -0.000020953 0.000111081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131900 RMS 0.000050734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133626 RMS 0.000028140 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04944 0.00318 0.00972 0.01075 0.01221 Eigenvalues --- 0.01353 0.01419 0.01660 0.01735 0.01868 Eigenvalues --- 0.01916 0.02147 0.02548 0.02762 0.03102 Eigenvalues --- 0.03577 0.04043 0.05308 0.06018 0.06290 Eigenvalues --- 0.07647 0.08925 0.09492 0.09695 0.11304 Eigenvalues --- 0.12330 0.13701 0.14251 0.26955 0.28758 Eigenvalues --- 0.30609 0.32021 0.32849 0.38693 0.39018 Eigenvalues --- 0.40235 0.40306 0.40323 0.40358 0.44142 Eigenvalues --- 0.44192 0.53498 Eigenvectors required to have negative eigenvalues: R7 R12 R8 A12 A28 1 0.44701 -0.43244 0.19674 -0.17207 0.16880 D15 R14 A18 D5 R2 1 0.16425 -0.15194 0.14078 0.13946 -0.13666 RFO step: Lambda0=6.778679167D-09 Lambda=-1.39522206D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110504 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62519 0.00013 0.00000 0.00010 0.00010 2.62530 R3 2.62520 0.00000 0.00000 0.00013 0.00013 2.62533 R4 5.25113 0.00001 0.00000 -0.00386 -0.00386 5.24727 R5 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R6 2.02993 0.00003 0.00000 0.00007 0.00007 2.03000 R7 3.81691 0.00005 0.00000 0.00099 0.00099 3.81790 R8 4.52138 -0.00003 0.00000 -0.00104 -0.00104 4.52034 R9 4.51921 0.00004 0.00000 0.00148 0.00148 4.52069 R10 2.02994 0.00001 0.00000 0.00010 0.00010 2.03004 R11 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R12 3.81729 0.00005 0.00000 0.00096 0.00096 3.81825 R13 4.52084 -0.00001 0.00000 0.00002 0.00002 4.52086 R14 4.51903 0.00006 0.00000 0.00198 0.00198 4.52101 R15 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R16 2.62524 0.00001 0.00000 0.00013 0.00013 2.62536 R17 2.62561 -0.00008 0.00000 -0.00031 -0.00031 2.62530 R18 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R19 2.03011 -0.00002 0.00000 -0.00005 -0.00005 2.03006 R20 2.03030 -0.00007 0.00000 -0.00029 -0.00029 2.03001 R21 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 A1 2.06277 0.00001 0.00000 0.00003 0.00003 2.06280 A2 2.06289 0.00000 0.00000 -0.00001 -0.00001 2.06288 A3 1.51621 0.00002 0.00000 -0.00110 -0.00110 1.51511 A4 2.10317 -0.00001 0.00000 -0.00009 -0.00009 2.10308 A5 1.86633 -0.00001 0.00000 0.00008 0.00007 1.86640 A6 2.07693 -0.00002 0.00000 0.00016 0.00016 2.07710 A7 2.07463 0.00004 0.00000 0.00006 0.00006 2.07469 A8 1.77814 -0.00001 0.00000 -0.00050 -0.00050 1.77764 A9 1.98675 -0.00002 0.00000 -0.00027 -0.00027 1.98648 A10 1.75503 0.00002 0.00000 0.00027 0.00027 1.75530 A11 1.49195 0.00003 0.00000 0.00100 0.00100 1.49295 A12 2.14047 -0.00003 0.00000 0.00057 0.00057 2.14104 A13 2.07493 -0.00001 0.00000 -0.00024 -0.00024 2.07469 A14 2.07744 -0.00002 0.00000 -0.00026 -0.00026 2.07717 A15 1.77759 -0.00003 0.00000 0.00002 0.00002 1.77760 A16 1.57891 -0.00002 0.00000 0.00051 0.00051 1.57942 A17 1.98645 0.00002 0.00000 0.00006 0.00006 1.98651 A18 2.14046 0.00001 0.00000 0.00055 0.00055 2.14101 A19 1.75497 0.00004 0.00000 0.00017 0.00017 1.75514 A20 1.49335 0.00003 0.00000 -0.00039 -0.00039 1.49296 A21 2.06266 0.00002 0.00000 0.00018 0.00018 2.06284 A22 2.06263 0.00001 0.00000 0.00018 0.00018 2.06281 A23 2.10336 -0.00003 0.00000 -0.00025 -0.00025 2.10311 A24 1.77673 0.00006 0.00000 0.00077 0.00077 1.77750 A25 1.75563 -0.00004 0.00000 -0.00029 -0.00029 1.75534 A26 1.57804 0.00005 0.00000 0.00130 0.00130 1.57933 A27 1.49367 -0.00002 0.00000 -0.00052 -0.00052 1.49315 A28 2.14167 -0.00003 0.00000 -0.00078 -0.00078 2.14089 A29 2.07710 0.00000 0.00000 0.00001 0.00001 2.07712 A30 2.07482 0.00000 0.00000 -0.00007 -0.00007 2.07475 A31 1.98649 0.00000 0.00000 0.00003 0.00003 1.98651 A32 1.77769 0.00002 0.00000 0.00010 0.00010 1.77779 A33 1.75411 0.00003 0.00000 0.00112 0.00112 1.75523 A34 1.58015 0.00003 0.00000 -0.00042 -0.00042 1.57974 A35 2.14184 -0.00002 0.00000 -0.00105 -0.00105 2.14079 A36 1.49088 0.00003 0.00000 0.00204 0.00204 1.49292 A37 2.07496 -0.00001 0.00000 -0.00027 -0.00027 2.07469 A38 2.07660 0.00000 0.00000 0.00052 0.00052 2.07712 A39 1.98690 -0.00002 0.00000 -0.00039 -0.00039 1.98652 A40 1.28015 0.00006 0.00000 0.00176 0.00176 1.28190 D1 0.31443 0.00003 0.00000 0.00127 0.00127 0.31570 D2 2.86994 0.00002 0.00000 0.00109 0.00109 2.87103 D3 -1.59334 0.00002 0.00000 0.00119 0.00119 -1.59215 D4 3.10164 0.00001 0.00000 0.00104 0.00104 3.10268 D5 -0.62604 0.00001 0.00000 0.00086 0.00086 -0.62518 D6 1.19386 0.00000 0.00000 0.00097 0.00097 1.19483 D7 -2.87201 0.00000 0.00000 0.00073 0.00073 -2.87128 D8 -0.31568 0.00000 0.00000 -0.00006 -0.00006 -0.31574 D9 1.59188 0.00001 0.00000 0.00005 0.00005 1.59193 D10 1.17103 0.00002 0.00000 -0.00021 -0.00021 1.17082 D11 0.62399 0.00001 0.00000 0.00095 0.00095 0.62494 D12 -3.10286 0.00001 0.00000 0.00016 0.00016 -3.10270 D13 -1.19530 0.00003 0.00000 0.00027 0.00027 -1.19503 D14 -1.61615 0.00003 0.00000 0.00001 0.00001 -1.61614 D15 1.74172 -0.00001 0.00000 0.00200 0.00200 1.74372 D16 -1.98513 -0.00001 0.00000 0.00122 0.00122 -1.98392 D17 -0.07758 0.00000 0.00000 0.00133 0.00133 -0.07625 D18 -0.49842 0.00001 0.00000 0.00107 0.00107 -0.49736 D19 3.09548 0.00000 0.00000 -0.00048 -0.00049 3.09500 D20 -1.11855 0.00000 0.00000 -0.00084 -0.00084 -1.11939 D21 -0.95786 -0.00002 0.00000 -0.00150 -0.00150 -0.95936 D22 -3.10197 -0.00005 0.00000 -0.00252 -0.00252 -3.10449 D23 -3.10283 -0.00001 0.00000 -0.00160 -0.00160 -3.10443 D24 1.03624 -0.00003 0.00000 -0.00262 -0.00262 1.03362 D25 0.96101 0.00000 0.00000 -0.00128 -0.00128 0.95973 D26 3.10588 0.00001 0.00000 -0.00109 -0.00109 3.10478 D27 3.10630 -0.00002 0.00000 -0.00149 -0.00149 3.10481 D28 -1.03201 -0.00001 0.00000 -0.00131 -0.00131 -1.03332 D29 1.59061 0.00001 0.00000 0.00154 0.00154 1.59215 D30 1.16957 0.00002 0.00000 0.00150 0.00150 1.17107 D31 -0.31704 0.00001 0.00000 0.00138 0.00138 -0.31566 D32 -2.87265 0.00002 0.00000 0.00143 0.00143 -2.87122 D33 -1.19601 0.00001 0.00000 0.00115 0.00115 -1.19486 D34 -1.61705 0.00002 0.00000 0.00111 0.00111 -1.61594 D35 -3.10366 0.00002 0.00000 0.00099 0.00099 -3.10267 D36 0.62392 0.00003 0.00000 0.00104 0.00104 0.62496 D37 -1.59184 -0.00001 0.00000 -0.00039 -0.00039 -1.59223 D38 -1.17023 -0.00001 0.00000 -0.00082 -0.00082 -1.17105 D39 2.87023 0.00000 0.00000 0.00088 0.00088 2.87111 D40 0.31438 0.00004 0.00000 0.00126 0.00126 0.31564 D41 1.19478 -0.00002 0.00000 0.00000 0.00000 1.19479 D42 1.61640 -0.00001 0.00000 -0.00043 -0.00043 1.61597 D43 -0.62634 -0.00001 0.00000 0.00128 0.00127 -0.62506 D44 3.10100 0.00004 0.00000 0.00165 0.00165 3.10266 D45 -0.55974 -0.00001 0.00000 0.00145 0.00144 -0.55830 D46 1.38699 0.00000 0.00000 -0.00030 -0.00030 1.38670 D47 -2.31169 -0.00003 0.00000 -0.00037 -0.00037 -2.31205 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004457 0.001800 NO RMS Displacement 0.001105 0.001200 YES Predicted change in Energy=-6.942132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077737 -1.308905 -1.728350 2 1 0 -0.085718 -2.308201 -1.329862 3 6 0 1.139775 -0.644904 -1.810651 4 1 0 2.050135 -1.216481 -1.762721 5 1 0 1.210984 0.233616 -2.424740 6 6 0 -1.271007 -0.597558 -1.740476 7 1 0 -1.343220 0.283919 -2.350225 8 1 0 -2.198800 -1.132972 -1.639066 9 6 0 0.016948 1.025361 -0.045724 10 1 0 0.024838 2.024714 -0.444071 11 6 0 -1.200532 0.361238 0.036680 12 1 0 -2.110957 0.932732 -0.011066 13 1 0 -1.271595 -0.517501 0.650521 14 6 0 1.210286 0.314151 -0.033848 15 1 0 1.282713 -0.567306 0.575876 16 1 0 2.137979 0.849721 -0.135376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389247 2.121213 0.000000 4 H 2.130155 2.437434 1.075989 0.000000 5 H 2.127236 3.056310 1.074232 1.801451 0.000000 6 C 1.389264 2.121276 2.412268 3.378394 2.705429 7 H 2.127267 3.056393 2.705387 3.756490 2.555786 8 H 2.130219 2.437598 3.378422 4.251554 3.756524 9 C 2.879061 3.573819 2.676844 3.479624 2.777102 10 H 3.573921 4.423913 3.199608 4.043021 2.921990 11 C 2.676822 3.199398 3.146743 4.036567 3.448229 12 H 3.479652 4.042828 4.036669 5.000209 4.165318 13 H 2.776804 2.921442 3.447942 4.164877 4.023009 14 C 2.676687 3.199376 2.020344 2.457068 2.392248 15 H 2.776734 2.921499 2.392063 2.545467 3.106496 16 H 3.479459 4.042783 2.457003 2.631571 2.545603 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.075989 1.801484 0.000000 9 C 2.676729 2.776782 3.479466 0.000000 10 H 3.199405 2.921536 4.042717 1.075848 0.000000 11 C 2.020530 2.392416 2.457098 1.389283 2.121274 12 H 2.457267 2.545985 2.631584 2.130202 2.437527 13 H 2.392337 3.106747 2.545726 2.127328 3.056424 14 C 3.146523 3.447740 4.036429 1.389250 2.121226 15 H 3.447882 4.022708 4.164959 2.127236 3.056323 16 H 4.036354 4.164665 4.999981 2.130178 2.437472 11 12 13 14 15 11 C 0.000000 12 H 1.075992 0.000000 13 H 1.074260 1.801500 0.000000 14 C 2.412309 3.378434 2.705502 0.000000 15 H 2.705445 3.756542 2.555884 1.074233 0.000000 16 H 3.378442 4.251564 3.756611 1.075991 1.801479 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 1.412473 -0.001637 0.277711 2 1 0 1.804106 -0.002149 1.279744 3 6 0 0.978464 1.205049 -0.256658 4 1 0 1.303222 2.124247 0.198708 5 1 0 0.824539 1.277119 -1.317360 6 6 0 0.975631 -1.207218 -0.256892 7 1 0 0.821322 -1.278665 -1.317596 8 1 0 1.298206 -2.127304 0.198233 9 6 0 -1.412510 0.001597 -0.277672 10 1 0 -1.804283 0.002011 -1.279652 11 6 0 -0.978493 -1.205058 0.256856 12 1 0 -1.303326 -2.124325 -0.198324 13 1 0 -0.824243 -1.276971 1.317549 14 6 0 -0.975581 1.207249 0.256660 15 1 0 -0.821275 1.278911 1.317334 16 1 0 -1.298173 2.127236 -0.198661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908346 4.0337379 2.4717244 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 231.7615464085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.619322464 A.U. after 10 cycles Convg = 0.6463D-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 -0.000037783 -0.000003902 0.000015763 2 1 -0.000007441 -0.000004386 -0.000004593 3 6 0.000023607 0.000021313 -0.000006047 4 1 0.000001494 -0.000002891 0.000003272 5 1 0.000002063 0.000010700 -0.000001591 6 6 -0.000004249 -0.000009727 -0.000008349 7 1 -0.000002306 -0.000001555 0.000008695 8 1 0.000002666 -0.000007664 -0.000002564 9 6 -0.000039767 -0.000001377 -0.000013598 10 1 -0.000005006 0.000003274 0.000004281 11 6 0.000027302 0.000007264 0.000004220 12 1 0.000001243 0.000000332 -0.000005027 13 1 0.000001632 0.000012442 -0.000009168 14 6 0.000031939 -0.000027353 -0.000002261 15 1 0.000006460 -0.000000515 0.000011691 16 1 -0.000001855 0.000004044 0.000005278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039767 RMS 0.000013088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032940 RMS 0.000006093 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04947 0.00450 0.00877 0.01174 0.01251 Eigenvalues --- 0.01346 0.01441 0.01617 0.01731 0.01890 Eigenvalues --- 0.01964 0.02165 0.02575 0.02870 0.03093 Eigenvalues --- 0.03624 0.04168 0.05452 0.06048 0.06389 Eigenvalues --- 0.07660 0.08942 0.09496 0.09701 0.11300 Eigenvalues --- 0.12316 0.13701 0.14289 0.27030 0.28770 Eigenvalues --- 0.30623 0.32071 0.32862 0.38696 0.39018 Eigenvalues --- 0.40235 0.40306 0.40323 0.40363 0.44181 Eigenvalues --- 0.44283 0.53484 Eigenvectors required to have negative eigenvalues: R7 R12 R8 A12 A28 1 0.45204 -0.42962 0.20382 -0.17190 0.16961 R14 D15 D5 A18 R9 1 -0.15489 0.15124 0.14028 0.13775 0.13603 RFO step: Lambda0=5.809894798D-09 Lambda=-4.89122194D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021913 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62530 0.00003 0.00000 0.00003 0.00003 2.62533 R3 2.62533 -0.00001 0.00000 0.00002 0.00002 2.62535 R4 5.24727 0.00001 0.00000 0.00033 0.00033 5.24760 R5 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R6 2.03000 0.00001 0.00000 0.00000 0.00000 2.03000 R7 3.81790 -0.00001 0.00000 0.00002 0.00002 3.81792 R8 4.52034 0.00000 0.00000 0.00042 0.00042 4.52076 R9 4.52069 0.00000 0.00000 -0.00023 -0.00023 4.52047 R10 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03002 R11 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R12 3.81825 0.00000 0.00000 -0.00027 -0.00027 3.81798 R13 4.52086 -0.00001 0.00000 -0.00030 -0.00030 4.52056 R14 4.52101 0.00000 0.00000 -0.00041 -0.00041 4.52060 R15 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R16 2.62536 -0.00002 0.00000 -0.00003 -0.00003 2.62533 R17 2.62530 0.00003 0.00000 0.00004 0.00004 2.62534 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R20 2.03001 0.00000 0.00000 0.00005 0.00005 2.03005 R21 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06280 0.00000 0.00000 -0.00002 -0.00002 2.06278 A2 2.06288 0.00000 0.00000 -0.00004 -0.00004 2.06283 A3 1.51511 0.00000 0.00000 0.00002 0.00002 1.51512 A4 2.10308 0.00000 0.00000 0.00011 0.00011 2.10319 A5 1.86640 0.00001 0.00000 0.00008 0.00008 1.86648 A6 2.07710 0.00000 0.00000 -0.00001 -0.00001 2.07709 A7 2.07469 0.00000 0.00000 0.00010 0.00010 2.07479 A8 1.77764 0.00000 0.00000 0.00003 0.00003 1.77767 A9 1.98648 0.00000 0.00000 0.00005 0.00005 1.98652 A10 1.75530 0.00000 0.00000 -0.00014 -0.00014 1.75516 A11 1.49295 0.00000 0.00000 -0.00006 -0.00006 1.49289 A12 2.14104 0.00000 0.00000 -0.00018 -0.00018 2.14086 A13 2.07469 0.00000 0.00000 0.00005 0.00005 2.07474 A14 2.07717 -0.00001 0.00000 -0.00014 -0.00014 2.07703 A15 1.77760 0.00000 0.00000 -0.00006 -0.00006 1.77754 A16 1.57942 0.00000 0.00000 0.00011 0.00011 1.57953 A17 1.98651 0.00000 0.00000 0.00003 0.00003 1.98654 A18 2.14101 0.00000 0.00000 -0.00010 -0.00010 2.14091 A19 1.75514 0.00001 0.00000 0.00026 0.00026 1.75541 A20 1.49296 0.00001 0.00000 0.00005 0.00005 1.49301 A21 2.06284 0.00000 0.00000 -0.00003 -0.00003 2.06282 A22 2.06281 0.00000 0.00000 0.00001 0.00001 2.06282 A23 2.10311 0.00000 0.00000 0.00004 0.00004 2.10314 A24 1.77750 0.00001 0.00000 0.00025 0.00025 1.77775 A25 1.75534 0.00000 0.00000 -0.00012 -0.00012 1.75522 A26 1.57933 0.00001 0.00000 0.00036 0.00036 1.57970 A27 1.49315 0.00000 0.00000 -0.00028 -0.00028 1.49286 A28 2.14089 0.00000 0.00000 0.00000 0.00000 2.14089 A29 2.07712 0.00000 0.00000 -0.00005 -0.00005 2.07707 A30 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A31 1.98651 0.00000 0.00000 -0.00001 -0.00001 1.98650 A32 1.77779 0.00000 0.00000 -0.00026 -0.00026 1.77753 A33 1.75523 0.00000 0.00000 0.00010 0.00010 1.75533 A34 1.57974 0.00000 0.00000 -0.00032 -0.00032 1.57942 A35 2.14079 0.00001 0.00000 0.00026 0.00026 2.14105 A36 1.49292 0.00000 0.00000 0.00010 0.00010 1.49301 A37 2.07469 0.00000 0.00000 0.00006 0.00006 2.07474 A38 2.07712 0.00000 0.00000 -0.00004 -0.00004 2.07708 A39 1.98652 0.00000 0.00000 -0.00003 -0.00004 1.98648 A40 1.28190 0.00000 0.00000 -0.00010 -0.00010 1.28180 D1 0.31570 0.00000 0.00000 -0.00016 -0.00016 0.31554 D2 2.87103 0.00000 0.00000 0.00011 0.00011 2.87114 D3 -1.59215 0.00001 0.00000 0.00000 0.00000 -1.59216 D4 3.10268 0.00000 0.00000 -0.00001 -0.00001 3.10267 D5 -0.62518 0.00001 0.00000 0.00026 0.00026 -0.62492 D6 1.19483 0.00001 0.00000 0.00014 0.00014 1.19497 D7 -2.87128 0.00000 0.00000 0.00030 0.00030 -2.87099 D8 -0.31574 0.00000 0.00000 0.00020 0.00020 -0.31554 D9 1.59193 0.00001 0.00000 0.00043 0.00043 1.59236 D10 1.17082 0.00001 0.00000 0.00032 0.00032 1.17115 D11 0.62494 0.00000 0.00000 0.00014 0.00014 0.62508 D12 -3.10270 0.00000 0.00000 0.00005 0.00005 -3.10265 D13 -1.19503 0.00000 0.00000 0.00027 0.00027 -1.19476 D14 -1.61614 0.00000 0.00000 0.00017 0.00017 -1.61597 D15 1.74372 0.00000 0.00000 0.00025 0.00025 1.74397 D16 -1.98392 0.00000 0.00000 0.00015 0.00015 -1.98376 D17 -0.07625 0.00000 0.00000 0.00038 0.00038 -0.07587 D18 -0.49736 0.00000 0.00000 0.00027 0.00027 -0.49708 D19 3.09500 0.00000 0.00000 -0.00027 -0.00027 3.09473 D20 -1.11939 0.00000 0.00000 -0.00030 -0.00030 -1.11969 D21 -0.95936 0.00000 0.00000 -0.00024 -0.00024 -0.95960 D22 -3.10449 0.00000 0.00000 -0.00013 -0.00013 -3.10462 D23 -3.10443 0.00000 0.00000 -0.00019 -0.00019 -3.10462 D24 1.03362 0.00000 0.00000 -0.00008 -0.00008 1.03354 D25 0.95973 0.00000 0.00000 -0.00039 -0.00039 0.95934 D26 3.10478 0.00000 0.00000 -0.00039 -0.00039 3.10439 D27 3.10481 0.00000 0.00000 -0.00046 -0.00046 3.10435 D28 -1.03332 0.00000 0.00000 -0.00047 -0.00047 -1.03379 D29 1.59215 0.00000 0.00000 0.00008 0.00008 1.59223 D30 1.17107 0.00000 0.00000 -0.00004 -0.00004 1.17103 D31 -0.31566 0.00000 0.00000 0.00008 0.00008 -0.31558 D32 -2.87122 0.00001 0.00000 0.00021 0.00021 -2.87101 D33 -1.19486 0.00000 0.00000 0.00001 0.00001 -1.19485 D34 -1.61594 0.00000 0.00000 -0.00011 -0.00011 -1.61605 D35 -3.10267 0.00000 0.00000 0.00001 0.00001 -3.10266 D36 0.62496 0.00000 0.00000 0.00014 0.00014 0.62510 D37 -1.59223 0.00000 0.00000 0.00002 0.00002 -1.59220 D38 -1.17105 0.00000 0.00000 0.00002 0.00002 -1.17103 D39 2.87111 0.00000 0.00000 -0.00010 -0.00010 2.87101 D40 0.31564 0.00000 0.00000 -0.00005 -0.00005 0.31560 D41 1.19479 0.00000 0.00000 0.00009 0.00009 1.19488 D42 1.61597 0.00001 0.00000 0.00008 0.00008 1.61605 D43 -0.62506 0.00000 0.00000 -0.00003 -0.00003 -0.62510 D44 3.10266 0.00000 0.00000 0.00002 0.00002 3.10267 D45 -0.55830 -0.00001 0.00000 0.00009 0.00009 -0.55821 D46 1.38670 -0.00001 0.00000 -0.00010 -0.00010 1.38659 D47 -2.31205 -0.00001 0.00000 -0.00015 -0.00015 -2.31221 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-2.155116D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,15) 2.7767 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,14) 2.0203 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3921 -DE/DX = 0.0 ! ! R9 R(5,14) 2.3922 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(6,11) 2.0205 -DE/DX = 0.0 ! ! R13 R(6,13) 2.3923 -DE/DX = 0.0 ! ! R14 R(7,11) 2.3924 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R16 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R17 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R18 R(11,12) 1.076 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R21 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1897 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1941 -DE/DX = 0.0 ! ! A3 A(2,1,15) 86.8093 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.4973 -DE/DX = 0.0 ! ! A5 A(6,1,15) 106.9369 -DE/DX = 0.0 ! ! A6 A(1,3,4) 119.0088 -DE/DX = 0.0 ! ! A7 A(1,3,5) 118.871 -DE/DX = 0.0 ! ! A8 A(1,3,14) 101.8512 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8167 -DE/DX = 0.0 ! ! A10 A(4,3,14) 100.5715 -DE/DX = 0.0 ! ! A11 A(4,3,15) 85.5398 -DE/DX = 0.0 ! ! A12 A(5,3,15) 122.6727 -DE/DX = 0.0 ! ! A13 A(1,6,7) 118.8711 -DE/DX = 0.0 ! ! A14 A(1,6,8) 119.0133 -DE/DX = 0.0 ! ! A15 A(1,6,11) 101.8492 -DE/DX = 0.0 ! ! A16 A(1,6,13) 90.494 -DE/DX = 0.0 ! ! A17 A(7,6,8) 113.8185 -DE/DX = 0.0 ! ! A18 A(7,6,13) 122.6708 -DE/DX = 0.0 ! ! A19 A(8,6,11) 100.5624 -DE/DX = 0.0 ! ! A20 A(8,6,13) 85.5404 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.1923 -DE/DX = 0.0 ! ! A22 A(10,9,14) 118.1905 -DE/DX = 0.0 ! ! A23 A(11,9,14) 120.4992 -DE/DX = 0.0 ! ! A24 A(6,11,9) 101.8433 -DE/DX = 0.0 ! ! A25 A(6,11,12) 100.5734 -DE/DX = 0.0 ! ! A26 A(7,11,9) 90.4892 -DE/DX = 0.0 ! ! A27 A(7,11,12) 85.551 -DE/DX = 0.0 ! ! A28 A(7,11,13) 122.6639 -DE/DX = 0.0 ! ! A29 A(9,11,12) 119.01 -DE/DX = 0.0 ! ! A30 A(9,11,13) 118.8744 -DE/DX = 0.0 ! ! A31 A(12,11,13) 113.8189 -DE/DX = 0.0 ! ! A32 A(3,14,9) 101.8599 -DE/DX = 0.0 ! ! A33 A(3,14,16) 100.5671 -DE/DX = 0.0 ! ! A34 A(5,14,9) 90.5123 -DE/DX = 0.0 ! ! A35 A(5,14,15) 122.6581 -DE/DX = 0.0 ! ! A36 A(5,14,16) 85.5379 -DE/DX = 0.0 ! ! A37 A(9,14,15) 118.8707 -DE/DX = 0.0 ! ! A38 A(9,14,16) 119.0105 -DE/DX = 0.0 ! ! A39 A(15,14,16) 113.8191 -DE/DX = 0.0 ! ! A40 A(1,15,14) 73.4477 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0883 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.498 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2235 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7704 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.82 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4585 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5125 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0905 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2108 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) 67.0833 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 35.8063 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) -177.7716 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) -68.4703 -DE/DX = 0.0 ! ! D14 D(3,1,6,13) -92.5979 -DE/DX = 0.0 ! ! D15 D(15,1,6,7) 99.9078 -DE/DX = 0.0 ! ! D16 D(15,1,6,8) -113.6701 -DE/DX = 0.0 ! ! D17 D(15,1,6,11) -4.3688 -DE/DX = 0.0 ! ! D18 D(15,1,6,13) -28.4964 -DE/DX = 0.0 ! ! D19 D(2,1,15,14) 177.3302 -DE/DX = 0.0 ! ! D20 D(6,1,15,14) -64.1364 -DE/DX = 0.0 ! ! D21 D(1,3,14,9) -54.9675 -DE/DX = 0.0 ! ! D22 D(1,3,14,16) -177.8742 -DE/DX = 0.0 ! ! D23 D(4,3,14,9) -177.8709 -DE/DX = 0.0 ! ! D24 D(4,3,14,16) 59.2223 -DE/DX = 0.0 ! ! D25 D(1,6,11,9) 54.9885 -DE/DX = 0.0 ! ! D26 D(1,6,11,12) 177.891 -DE/DX = 0.0 ! ! D27 D(8,6,11,9) 177.8927 -DE/DX = 0.0 ! ! D28 D(8,6,11,12) -59.2048 -DE/DX = 0.0 ! ! D29 D(10,9,11,6) 91.2235 -DE/DX = 0.0 ! ! D30 D(10,9,11,7) 67.0974 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -18.0859 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) -164.5088 -DE/DX = 0.0 ! ! D33 D(14,9,11,6) -68.4604 -DE/DX = 0.0 ! ! D34 D(14,9,11,7) -92.5865 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7698 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8074 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2279 -DE/DX = 0.0 ! ! D38 D(10,9,14,5) -67.0961 -DE/DX = 0.0 ! ! D39 D(10,9,14,15) 164.5023 -DE/DX = 0.0 ! ! D40 D(10,9,14,16) 18.085 -DE/DX = 0.0 ! ! D41 D(11,9,14,3) 68.4563 -DE/DX = 0.0 ! ! D42 D(11,9,14,5) 92.588 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) -35.8135 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) 177.7692 -DE/DX = 0.0 ! ! D45 D(5,14,15,1) -31.9882 -DE/DX = 0.0 ! ! D46 D(9,14,15,1) 79.4518 -DE/DX = 0.0 ! ! D47 D(16,14,15,1) -132.471 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077737 -1.308905 -1.728350 2 1 0 -0.085718 -2.308201 -1.329862 3 6 0 1.139775 -0.644904 -1.810651 4 1 0 2.050135 -1.216481 -1.762721 5 1 0 1.210984 0.233616 -2.424740 6 6 0 -1.271007 -0.597558 -1.740476 7 1 0 -1.343220 0.283919 -2.350225 8 1 0 -2.198800 -1.132972 -1.639066 9 6 0 0.016948 1.025361 -0.045724 10 1 0 0.024838 2.024714 -0.444071 11 6 0 -1.200532 0.361238 0.036680 12 1 0 -2.110957 0.932732 -0.011066 13 1 0 -1.271595 -0.517501 0.650521 14 6 0 1.210286 0.314151 -0.033848 15 1 0 1.282713 -0.567306 0.575876 16 1 0 2.137979 0.849721 -0.135376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389247 2.121213 0.000000 4 H 2.130155 2.437434 1.075989 0.000000 5 H 2.127236 3.056310 1.074232 1.801451 0.000000 6 C 1.389264 2.121276 2.412268 3.378394 2.705429 7 H 2.127267 3.056393 2.705387 3.756490 2.555786 8 H 2.130219 2.437598 3.378422 4.251554 3.756524 9 C 2.879061 3.573819 2.676844 3.479624 2.777102 10 H 3.573921 4.423913 3.199608 4.043021 2.921990 11 C 2.676822 3.199398 3.146743 4.036567 3.448229 12 H 3.479652 4.042828 4.036669 5.000209 4.165318 13 H 2.776804 2.921442 3.447942 4.164877 4.023009 14 C 2.676687 3.199376 2.020344 2.457068 2.392248 15 H 2.776734 2.921499 2.392063 2.545467 3.106496 16 H 3.479459 4.042783 2.457003 2.631571 2.545603 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.075989 1.801484 0.000000 9 C 2.676729 2.776782 3.479466 0.000000 10 H 3.199405 2.921536 4.042717 1.075848 0.000000 11 C 2.020530 2.392416 2.457098 1.389283 2.121274 12 H 2.457267 2.545985 2.631584 2.130202 2.437527 13 H 2.392337 3.106747 2.545726 2.127328 3.056424 14 C 3.146523 3.447740 4.036429 1.389250 2.121226 15 H 3.447882 4.022708 4.164959 2.127236 3.056323 16 H 4.036354 4.164665 4.999981 2.130178 2.437472 11 12 13 14 15 11 C 0.000000 12 H 1.075992 0.000000 13 H 1.074260 1.801500 0.000000 14 C 2.412309 3.378434 2.705502 0.000000 15 H 2.705445 3.756542 2.555884 1.074233 0.000000 16 H 3.378442 4.251564 3.756611 1.075991 1.801479 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 1.412473 -0.001637 0.277711 2 1 0 1.804106 -0.002149 1.279744 3 6 0 0.978464 1.205049 -0.256658 4 1 0 1.303222 2.124247 0.198708 5 1 0 0.824539 1.277119 -1.317360 6 6 0 0.975631 -1.207218 -0.256892 7 1 0 0.821322 -1.278665 -1.317596 8 1 0 1.298206 -2.127304 0.198233 9 6 0 -1.412510 0.001597 -0.277672 10 1 0 -1.804283 0.002011 -1.279652 11 6 0 -0.978493 -1.205058 0.256856 12 1 0 -1.303326 -2.124325 -0.198324 13 1 0 -0.824243 -1.276971 1.317549 14 6 0 -0.975581 1.207249 0.256660 15 1 0 -0.821275 1.278911 1.317334 16 1 0 -1.298173 2.127236 -0.198661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908346 4.0337379 2.4717244 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03226 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88843 0.89367 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09164 1.12128 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29574 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48859 1.61262 1.62741 1.67684 Alpha virt. eigenvalues -- 1.77715 1.95842 2.00061 2.28239 2.30813 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303760 0.407688 0.438416 -0.044480 -0.049736 0.438494 2 H 0.407688 0.468736 -0.042383 -0.002379 0.002275 -0.042371 3 C 0.438416 -0.042383 5.373197 0.387647 0.397082 -0.112878 4 H -0.044480 -0.002379 0.387647 0.471760 -0.024078 0.003386 5 H -0.049736 0.002275 0.397082 -0.024078 0.474400 0.000553 6 C 0.438494 -0.042371 -0.112878 0.003386 0.000553 5.373124 7 H -0.049738 0.002274 0.000554 -0.000042 0.001856 0.397083 8 H -0.044472 -0.002377 0.003386 -0.000062 -0.000042 0.387641 9 C -0.052653 0.000010 -0.055800 0.001083 -0.006383 -0.055811 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055798 0.000216 -0.018447 0.000187 0.000460 0.093294 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010543 13 H -0.006388 0.000398 0.000461 -0.000011 -0.000005 -0.020999 14 C -0.055831 0.000217 0.093339 -0.010556 -0.021004 -0.018457 15 H -0.006390 0.000398 -0.021016 -0.000564 0.000959 0.000461 16 H 0.001084 -0.000016 -0.010557 -0.000292 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049738 -0.044472 -0.052653 0.000010 -0.055798 0.001083 2 H 0.002274 -0.002377 0.000010 0.000004 0.000216 -0.000016 3 C 0.000554 0.003386 -0.055800 0.000217 -0.018447 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001856 -0.000042 -0.006383 0.000398 0.000460 -0.000011 6 C 0.397083 0.387641 -0.055811 0.000216 0.093294 -0.010543 7 H 0.474400 -0.024076 -0.006388 0.000398 -0.020992 -0.000562 8 H -0.024076 0.471744 0.001083 -0.000016 -0.010552 -0.000292 9 C -0.006388 0.001083 5.303732 0.407688 0.438484 -0.044477 10 H 0.000398 -0.000016 0.407688 0.468732 -0.042372 -0.002377 11 C -0.020992 -0.010552 0.438484 -0.042372 5.373102 0.387641 12 H -0.000562 -0.000292 -0.044477 -0.002377 0.387641 0.471746 13 H 0.000959 -0.000563 -0.049730 0.002274 0.397080 -0.024077 14 C 0.000461 0.000187 0.438421 -0.042381 -0.112862 0.003386 15 H -0.000005 -0.000011 -0.049738 0.002275 0.000554 -0.000042 16 H -0.000011 0.000000 -0.044476 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006388 -0.055831 -0.006390 0.001084 2 H 0.000398 0.000217 0.000398 -0.000016 3 C 0.000461 0.093339 -0.021016 -0.010557 4 H -0.000011 -0.010556 -0.000564 -0.000292 5 H -0.000005 -0.021004 0.000959 -0.000564 6 C -0.020999 -0.018457 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049730 0.438421 -0.049738 -0.044476 10 H 0.002274 -0.042381 0.002275 -0.002378 11 C 0.397080 -0.112862 0.000554 0.003386 12 H -0.024077 0.003386 -0.000042 -0.000062 13 H 0.474398 0.000555 0.001856 -0.000042 14 C 0.000555 5.373205 0.397087 0.387647 15 H 0.001856 0.397087 0.474406 -0.024074 16 H -0.000042 0.387647 -0.024074 0.471749 Mulliken atomic charges: 1 1 C -0.225048 2 H 0.207326 3 C -0.433404 4 H 0.218415 5 H 0.223838 6 C -0.433380 7 H 0.223828 8 H 0.218422 9 C -0.225045 10 H 0.207330 11 C -0.433381 12 H 0.218417 13 H 0.223834 14 C -0.433414 15 H 0.223843 16 H 0.218419 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017723 3 C 0.008849 6 C 0.008871 9 C -0.017715 11 C 0.008870 14 C 0.008847 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6417 ZZ= -36.8764 XY= 0.0109 XZ= 2.0250 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3229 ZZ= 2.0883 XY= 0.0109 XZ= 2.0250 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0016 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0005 XXZ= -0.0016 XZZ= 0.0008 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6443 YYYY= -308.2012 ZZZZ= -86.4991 XXXY= 0.0744 XXXZ= 13.2335 YYYX= 0.0234 YYYZ= -0.0150 ZZZX= 2.6545 ZZZY= -0.0040 XXYY= -111.4790 XXZZ= -73.4631 YYZZ= -68.8255 XXYZ= -0.0061 YYXZ= 4.0250 ZZXY= 0.0032 N-N= 2.317615464085D+02 E-N=-1.001863961872D+03 KE= 2.312268577555D+02 1|1|UNPC-CHWS-LAP29|FTS|RHF|3-21G|C6H10|MC608|17-Mar-2011|0||# opt=(ca lcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair TS HF||0,1|C,- 0.0777372365,-1.3089051348,-1.7283496536|H,-0.0857180604,-2.3082007075 ,-1.3298615554|C,1.1397749579,-0.6449043669,-1.8106513356|H,2.05013464 87,-1.2164813596,-1.7627214225|H,1.2109836319,0.2336163327,-2.42473991 53|C,-1.2710074235,-0.597557922,-1.7404758726|H,-1.3432204257,0.283919 3055,-2.3502245587|H,-2.1988003118,-1.1329721108,-1.6390659102|C,0.016 948425,1.0253608991,-0.045724006|H,0.0248375283,2.0247144438,-0.444070 6149|C,-1.2005317178,0.3612381799,0.0366801378|H,-2.1109566712,0.93273 15829,-0.011065859|H,-1.2715949642,-0.5175013077,0.6505210382|C,1.2102 860448,0.3141510305,-0.0338479796|H,1.282713209,-0.5673059652,0.575876 1016|H,2.1379788657,0.8497214098,-0.1353759141||Version=IA32W-G09RevB. 01|State=1-A|HF=-231.6193225|RMSD=6.463e-009|RMSF=1.309e-005|Dipole=-0 .0000653,0.0000008,-0.000024|Quadrupole=2.4620903,0.4558535,-2.9179438 ,-0.1177244,-0.2100672,-2.6770232|PG=C01 [X(C6H10)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 2 minutes 48.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 16:35:51 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ----------- Chair TS HF ----------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\mc608\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Chair_TS_HF.chk Charge = 0 Multiplicity = 1 C,0,-0.0777372365,-1.3089051348,-1.7283496536 H,0,-0.0857180604,-2.3082007075,-1.3298615554 C,0,1.1397749579,-0.6449043669,-1.8106513356 H,0,2.0501346487,-1.2164813596,-1.7627214225 H,0,1.2109836319,0.2336163327,-2.4247399153 C,0,-1.2710074235,-0.597557922,-1.7404758726 H,0,-1.3432204257,0.2839193055,-2.3502245587 H,0,-2.1988003118,-1.1329721108,-1.6390659102 C,0,0.016948425,1.0253608991,-0.045724006 H,0,0.0248375283,2.0247144438,-0.4440706149 C,0,-1.2005317178,0.3612381799,0.0366801378 H,0,-2.1109566712,0.9327315829,-0.011065859 H,0,-1.2715949642,-0.5175013077,0.6505210382 C,0,1.2102860448,0.3141510305,-0.0338479796 H,0,1.282713209,-0.5673059652,0.5758761016 H,0,2.1379788657,0.8497214098,-0.1353759141 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.7767 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.0203 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.3921 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.3922 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,11) 2.0205 calculate D2E/DX2 analytically ! ! R13 R(6,13) 2.3923 calculate D2E/DX2 analytically ! ! R14 R(7,11) 2.3924 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1897 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1941 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 86.8093 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 120.4973 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 106.9369 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 119.0088 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 118.871 calculate D2E/DX2 analytically ! ! A8 A(1,3,14) 101.8512 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8167 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 100.5715 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 85.5398 calculate D2E/DX2 analytically ! ! A12 A(5,3,15) 122.6727 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 118.8711 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 119.0133 calculate D2E/DX2 analytically ! ! A15 A(1,6,11) 101.8492 calculate D2E/DX2 analytically ! ! A16 A(1,6,13) 90.494 calculate D2E/DX2 analytically ! ! A17 A(7,6,8) 113.8185 calculate D2E/DX2 analytically ! ! A18 A(7,6,13) 122.6708 calculate D2E/DX2 analytically ! ! A19 A(8,6,11) 100.5624 calculate D2E/DX2 analytically ! ! A20 A(8,6,13) 85.5404 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 118.1923 calculate D2E/DX2 analytically ! ! A22 A(10,9,14) 118.1905 calculate D2E/DX2 analytically ! ! A23 A(11,9,14) 120.4992 calculate D2E/DX2 analytically ! ! A24 A(6,11,9) 101.8433 calculate D2E/DX2 analytically ! ! A25 A(6,11,12) 100.5734 calculate D2E/DX2 analytically ! ! A26 A(7,11,9) 90.4892 calculate D2E/DX2 analytically ! ! A27 A(7,11,12) 85.551 calculate D2E/DX2 analytically ! ! A28 A(7,11,13) 122.6639 calculate D2E/DX2 analytically ! ! A29 A(9,11,12) 119.01 calculate D2E/DX2 analytically ! ! A30 A(9,11,13) 118.8744 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 113.8189 calculate D2E/DX2 analytically ! ! A32 A(3,14,9) 101.8599 calculate D2E/DX2 analytically ! ! A33 A(3,14,16) 100.5671 calculate D2E/DX2 analytically ! ! A34 A(5,14,9) 90.5123 calculate D2E/DX2 analytically ! ! A35 A(5,14,15) 122.6581 calculate D2E/DX2 analytically ! ! A36 A(5,14,16) 85.5379 calculate D2E/DX2 analytically ! ! A37 A(9,14,15) 118.8707 calculate D2E/DX2 analytically ! ! A38 A(9,14,16) 119.0105 calculate D2E/DX2 analytically ! ! A39 A(15,14,16) 113.8191 calculate D2E/DX2 analytically ! ! A40 A(1,15,14) 73.4477 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0883 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.498 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2235 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7704 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.82 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4585 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5125 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0905 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2108 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,13) 67.0833 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 35.8063 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) -177.7716 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) -68.4703 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,13) -92.5979 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,7) 99.9078 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,8) -113.6701 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,11) -4.3688 calculate D2E/DX2 analytically ! ! D18 D(15,1,6,13) -28.4964 calculate D2E/DX2 analytically ! ! D19 D(2,1,15,14) 177.3302 calculate D2E/DX2 analytically ! ! D20 D(6,1,15,14) -64.1364 calculate D2E/DX2 analytically ! ! D21 D(1,3,14,9) -54.9675 calculate D2E/DX2 analytically ! ! D22 D(1,3,14,16) -177.8742 calculate D2E/DX2 analytically ! ! D23 D(4,3,14,9) -177.8709 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,16) 59.2223 calculate D2E/DX2 analytically ! ! D25 D(1,6,11,9) 54.9885 calculate D2E/DX2 analytically ! ! D26 D(1,6,11,12) 177.891 calculate D2E/DX2 analytically ! ! D27 D(8,6,11,9) 177.8927 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,12) -59.2048 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,6) 91.2235 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,7) 67.0974 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) -18.0859 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,13) -164.5088 calculate D2E/DX2 analytically ! ! D33 D(14,9,11,6) -68.4604 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,7) -92.5865 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7698 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8074 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2279 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,5) -67.0961 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,15) 164.5023 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,16) 18.085 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,3) 68.4563 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,5) 92.588 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) -35.8135 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) 177.7692 calculate D2E/DX2 analytically ! ! D45 D(5,14,15,1) -31.9882 calculate D2E/DX2 analytically ! ! D46 D(9,14,15,1) 79.4518 calculate D2E/DX2 analytically ! ! D47 D(16,14,15,1) -132.471 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077737 -1.308905 -1.728350 2 1 0 -0.085718 -2.308201 -1.329862 3 6 0 1.139775 -0.644904 -1.810651 4 1 0 2.050135 -1.216481 -1.762721 5 1 0 1.210984 0.233616 -2.424740 6 6 0 -1.271007 -0.597558 -1.740476 7 1 0 -1.343220 0.283919 -2.350225 8 1 0 -2.198800 -1.132972 -1.639066 9 6 0 0.016948 1.025361 -0.045724 10 1 0 0.024838 2.024714 -0.444071 11 6 0 -1.200532 0.361238 0.036680 12 1 0 -2.110957 0.932732 -0.011066 13 1 0 -1.271595 -0.517501 0.650521 14 6 0 1.210286 0.314151 -0.033848 15 1 0 1.282713 -0.567306 0.575876 16 1 0 2.137979 0.849721 -0.135376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389247 2.121213 0.000000 4 H 2.130155 2.437434 1.075989 0.000000 5 H 2.127236 3.056310 1.074232 1.801451 0.000000 6 C 1.389264 2.121276 2.412268 3.378394 2.705429 7 H 2.127267 3.056393 2.705387 3.756490 2.555786 8 H 2.130219 2.437598 3.378422 4.251554 3.756524 9 C 2.879061 3.573819 2.676844 3.479624 2.777102 10 H 3.573921 4.423913 3.199608 4.043021 2.921990 11 C 2.676822 3.199398 3.146743 4.036567 3.448229 12 H 3.479652 4.042828 4.036669 5.000209 4.165318 13 H 2.776804 2.921442 3.447942 4.164877 4.023009 14 C 2.676687 3.199376 2.020344 2.457068 2.392248 15 H 2.776734 2.921499 2.392063 2.545467 3.106496 16 H 3.479459 4.042783 2.457003 2.631571 2.545603 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.075989 1.801484 0.000000 9 C 2.676729 2.776782 3.479466 0.000000 10 H 3.199405 2.921536 4.042717 1.075848 0.000000 11 C 2.020530 2.392416 2.457098 1.389283 2.121274 12 H 2.457267 2.545985 2.631584 2.130202 2.437527 13 H 2.392337 3.106747 2.545726 2.127328 3.056424 14 C 3.146523 3.447740 4.036429 1.389250 2.121226 15 H 3.447882 4.022708 4.164959 2.127236 3.056323 16 H 4.036354 4.164665 4.999981 2.130178 2.437472 11 12 13 14 15 11 C 0.000000 12 H 1.075992 0.000000 13 H 1.074260 1.801500 0.000000 14 C 2.412309 3.378434 2.705502 0.000000 15 H 2.705445 3.756542 2.555884 1.074233 0.000000 16 H 3.378442 4.251564 3.756611 1.075991 1.801479 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 1.412473 -0.001637 0.277711 2 1 0 1.804106 -0.002149 1.279744 3 6 0 0.978464 1.205049 -0.256658 4 1 0 1.303222 2.124247 0.198708 5 1 0 0.824539 1.277119 -1.317360 6 6 0 0.975631 -1.207218 -0.256892 7 1 0 0.821322 -1.278665 -1.317596 8 1 0 1.298206 -2.127304 0.198233 9 6 0 -1.412510 0.001597 -0.277672 10 1 0 -1.804283 0.002011 -1.279652 11 6 0 -0.978493 -1.205058 0.256856 12 1 0 -1.303326 -2.124325 -0.198324 13 1 0 -0.824243 -1.276971 1.317549 14 6 0 -0.975581 1.207249 0.256660 15 1 0 -0.821275 1.278911 1.317334 16 1 0 -1.298173 2.127236 -0.198661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908346 4.0337379 2.4717244 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 231.7615464085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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: \\icfs16.cc.ic.ac.uk\mc608\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Chair_TS_HF.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) = -231.619322464 A.U. after 1 cycles Convg = 0.8436D-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= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-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= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.57D-10 5.55D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.12D-11 1.89D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.21D-12 4.75D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.53D-14 7.61D-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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03226 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88843 0.89367 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07492 1.09164 1.12128 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29574 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48859 1.61262 1.62741 1.67684 Alpha virt. eigenvalues -- 1.77715 1.95842 2.00061 2.28239 2.30813 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303760 0.407688 0.438416 -0.044480 -0.049736 0.438494 2 H 0.407688 0.468736 -0.042383 -0.002379 0.002275 -0.042371 3 C 0.438416 -0.042383 5.373197 0.387647 0.397082 -0.112878 4 H -0.044480 -0.002379 0.387647 0.471760 -0.024078 0.003386 5 H -0.049736 0.002275 0.397082 -0.024078 0.474400 0.000553 6 C 0.438494 -0.042371 -0.112878 0.003386 0.000553 5.373124 7 H -0.049738 0.002274 0.000554 -0.000042 0.001856 0.397083 8 H -0.044472 -0.002377 0.003386 -0.000062 -0.000042 0.387641 9 C -0.052653 0.000010 -0.055800 0.001083 -0.006383 -0.055811 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055798 0.000216 -0.018447 0.000187 0.000460 0.093294 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010543 13 H -0.006388 0.000398 0.000461 -0.000011 -0.000005 -0.020999 14 C -0.055831 0.000217 0.093339 -0.010556 -0.021004 -0.018457 15 H -0.006390 0.000398 -0.021016 -0.000564 0.000959 0.000461 16 H 0.001084 -0.000016 -0.010557 -0.000292 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049738 -0.044472 -0.052653 0.000010 -0.055798 0.001083 2 H 0.002274 -0.002377 0.000010 0.000004 0.000216 -0.000016 3 C 0.000554 0.003386 -0.055800 0.000217 -0.018447 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001856 -0.000042 -0.006383 0.000398 0.000460 -0.000011 6 C 0.397083 0.387641 -0.055811 0.000216 0.093294 -0.010543 7 H 0.474400 -0.024076 -0.006388 0.000398 -0.020992 -0.000562 8 H -0.024076 0.471744 0.001083 -0.000016 -0.010552 -0.000292 9 C -0.006388 0.001083 5.303732 0.407688 0.438484 -0.044477 10 H 0.000398 -0.000016 0.407688 0.468732 -0.042372 -0.002377 11 C -0.020992 -0.010552 0.438484 -0.042372 5.373102 0.387641 12 H -0.000562 -0.000292 -0.044477 -0.002377 0.387641 0.471746 13 H 0.000959 -0.000563 -0.049730 0.002274 0.397080 -0.024077 14 C 0.000461 0.000187 0.438421 -0.042381 -0.112862 0.003386 15 H -0.000005 -0.000011 -0.049738 0.002275 0.000554 -0.000042 16 H -0.000011 0.000000 -0.044476 -0.002378 0.003386 -0.000062 13 14 15 16 1 C -0.006388 -0.055831 -0.006390 0.001084 2 H 0.000398 0.000217 0.000398 -0.000016 3 C 0.000461 0.093339 -0.021016 -0.010557 4 H -0.000011 -0.010556 -0.000564 -0.000292 5 H -0.000005 -0.021004 0.000959 -0.000564 6 C -0.020999 -0.018457 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049730 0.438421 -0.049738 -0.044476 10 H 0.002274 -0.042381 0.002275 -0.002378 11 C 0.397080 -0.112862 0.000554 0.003386 12 H -0.024077 0.003386 -0.000042 -0.000062 13 H 0.474398 0.000555 0.001856 -0.000042 14 C 0.000555 5.373205 0.397087 0.387647 15 H 0.001856 0.397087 0.474406 -0.024074 16 H -0.000042 0.387647 -0.024074 0.471749 Mulliken atomic charges: 1 1 C -0.225048 2 H 0.207326 3 C -0.433404 4 H 0.218415 5 H 0.223838 6 C -0.433380 7 H 0.223828 8 H 0.218422 9 C -0.225045 10 H 0.207330 11 C -0.433381 12 H 0.218417 13 H 0.223834 14 C -0.433414 15 H 0.223843 16 H 0.218419 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017723 3 C 0.008849 6 C 0.008871 9 C -0.017715 11 C 0.008870 14 C 0.008847 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212482 2 H 0.027458 3 C 0.084249 4 H 0.018007 5 H -0.009726 6 C 0.084170 7 H -0.009723 8 H 0.018046 9 C -0.212459 10 H 0.027456 11 C 0.084240 12 H 0.018033 13 H -0.009724 14 C 0.084148 15 H -0.009721 16 H 0.018029 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185024 2 H 0.000000 3 C 0.092530 4 H 0.000000 5 H 0.000000 6 C 0.092492 7 H 0.000000 8 H 0.000000 9 C -0.185003 10 H 0.000000 11 C 0.092549 12 H 0.000000 13 H 0.000000 14 C 0.092456 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6417 ZZ= -36.8764 XY= 0.0109 XZ= 2.0250 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3229 ZZ= 2.0883 XY= 0.0109 XZ= 2.0250 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0016 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0005 XXZ= -0.0016 XZZ= 0.0008 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6443 YYYY= -308.2012 ZZZZ= -86.4991 XXXY= 0.0744 XXXZ= 13.2335 YYYX= 0.0234 YYYZ= -0.0150 ZZZX= 2.6545 ZZZY= -0.0040 XXYY= -111.4790 XXZZ= -73.4631 YYZZ= -68.8255 XXYZ= -0.0061 YYXZ= 4.0250 ZZXY= 0.0032 N-N= 2.317615464085D+02 E-N=-1.001863961903D+03 KE= 2.312268577647D+02 Exact polarizability: 64.160 0.011 70.938 5.802 -0.008 49.765 Approx polarizability: 63.868 0.009 69.189 7.399 -0.009 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9060 -3.1453 -1.4397 -0.0007 -0.0005 -0.0004 Low frequencies --- 1.5052 209.5364 396.0096 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9060 209.5364 396.0096 Red. masses -- 9.8867 2.2190 6.7650 Frc consts -- 3.8968 0.0574 0.6251 IR Inten -- 5.8617 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9120 Depolar (P) -- 0.3411 0.3554 0.3840 Depolar (U) -- 0.5087 0.5244 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.24 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 13 1 -0.20 -0.04 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.24 0.01 0.02 4 5 6 A A A Frequencies -- 419.2046 422.0380 497.0997 Red. masses -- 4.3761 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3565 0.0000 Raman Activ -- 17.2175 0.0001 3.8789 Depolar (P) -- 0.7500 0.7437 0.5424 Depolar (U) -- 0.8571 0.8530 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0836 574.7938 876.1906 Red. masses -- 1.5775 2.6372 1.6030 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2914 0.0000 171.7941 Raman Activ -- 0.0000 36.2156 0.0025 Depolar (P) -- 0.7245 0.7495 0.7232 Depolar (U) -- 0.8402 0.8568 0.8394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.01 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.32 0.00 0.17 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.34 0.00 0.18 11 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 13 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 10 11 12 A A A Frequencies -- 876.6720 905.2456 909.6485 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0432 30.2097 0.0002 Raman Activ -- 9.7483 0.0000 0.7410 Depolar (P) -- 0.7221 0.4587 0.7500 Depolar (U) -- 0.8386 0.6289 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 8 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.30 -0.02 0.15 -0.42 0.02 0.17 0.21 0.11 -0.25 13 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 15 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 16 1 -0.30 0.02 0.15 0.42 0.02 -0.17 -0.21 0.11 0.25 13 14 15 A A A Frequencies -- 1019.1584 1087.1667 1097.1267 Red. masses -- 1.2973 1.9466 1.2732 Frc consts -- 0.7939 1.3556 0.9029 IR Inten -- 3.4766 0.0000 38.4039 Raman Activ -- 0.0000 36.4243 0.0000 Depolar (P) -- 0.1376 0.1282 0.2387 Depolar (U) -- 0.2420 0.2273 0.3854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 7 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 8 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4290 1135.3591 1137.3281 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.2905 2.7754 Raman Activ -- 3.5601 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.5165 Depolar (U) -- 0.8571 0.8571 0.6812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 0.24 -0.12 0.06 5 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 8 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 16 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9413 1222.0015 1247.3693 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9821 12.6075 7.7121 Depolar (P) -- 0.6647 0.0863 0.7500 Depolar (U) -- 0.7986 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.07 -0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 7 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.07 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1632 1367.8457 1391.5672 Red. masses -- 1.3422 1.4595 1.8721 Frc consts -- 1.2698 1.6089 2.1360 IR Inten -- 6.2022 2.9388 0.0000 Raman Activ -- 0.0000 0.0000 23.8906 Depolar (P) -- 0.6882 0.1523 0.2107 Depolar (U) -- 0.8153 0.2644 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8723 1414.4303 1575.2108 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6038 2.3127 2.0477 IR Inten -- 0.0002 1.1721 4.9094 Raman Activ -- 26.1080 0.0050 0.0000 Depolar (P) -- 0.7500 0.7494 0.6076 Depolar (U) -- 0.8571 0.8567 0.7559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 7 1 0.08 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 12 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9527 1677.7215 1679.4618 Red. masses -- 1.2441 1.4323 1.2231 Frc consts -- 1.8905 2.3752 2.0327 IR Inten -- 0.0000 0.1985 11.5307 Raman Activ -- 18.3148 0.0001 0.0002 Depolar (P) -- 0.7500 0.7277 0.7471 Depolar (U) -- 0.8571 0.8424 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 7 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 8 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7044 1732.0051 3299.2067 Red. masses -- 1.2186 2.5167 1.0604 Frc consts -- 2.0280 4.4481 6.8006 IR Inten -- 0.0001 0.0000 18.9512 Raman Activ -- 18.7508 3.3282 0.2044 Depolar (P) -- 0.7470 0.7500 0.7413 Depolar (U) -- 0.8552 0.8571 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 0.26 3 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.00 0.03 -0.01 4 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.10 -0.30 -0.15 5 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.23 6 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.01 -0.03 -0.01 7 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.05 0.01 0.27 8 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.11 0.34 -0.18 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.12 -0.34 -0.18 13 1 0.07 0.32 0.05 0.04 0.32 0.06 0.05 -0.01 0.28 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 15 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.04 0.01 0.23 16 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.10 0.30 -0.15 34 35 36 A A A Frequencies -- 3299.6884 3304.0090 3306.0490 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8394 6.8074 IR Inten -- 0.0782 0.0094 42.1271 Raman Activ -- 48.4531 149.1068 0.0307 Depolar (P) -- 0.7500 0.2683 0.4489 Depolar (U) -- 0.8571 0.4231 0.6196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 0.02 0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.12 -0.34 -0.18 -0.10 -0.29 -0.15 0.11 0.31 0.16 5 1 0.06 -0.01 0.34 0.04 -0.01 0.22 -0.06 0.02 -0.34 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 -0.05 -0.01 -0.30 0.04 0.01 0.24 0.05 0.01 0.33 8 1 0.10 -0.30 0.16 -0.10 0.30 -0.16 -0.11 0.31 -0.16 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.01 0.00 0.02 -0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 0.10 0.30 0.16 0.10 0.30 0.15 0.11 0.30 0.16 13 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 14 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 15 1 0.06 0.01 0.34 -0.04 -0.01 -0.22 0.06 0.02 0.34 16 1 -0.12 0.34 -0.18 0.10 -0.29 0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8981 3319.4759 3372.4880 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4693 IR Inten -- 26.5589 0.0008 6.2538 Raman Activ -- 0.0049 319.9367 0.0122 Depolar (P) -- 0.1991 0.1416 0.5544 Depolar (U) -- 0.3322 0.2481 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1221 3378.4742 3382.9972 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0012 0.0068 43.2879 Raman Activ -- 124.8155 93.2596 0.0169 Depolar (P) -- 0.6433 0.7498 0.7417 Depolar (U) -- 0.7829 0.8570 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.10 0.30 0.14 -0.09 -0.26 -0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.36 -0.05 0.02 -0.36 -0.06 0.03 -0.37 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.05 0.03 0.33 0.06 0.03 0.39 -0.06 -0.03 -0.36 8 1 0.09 -0.27 0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.10 -0.29 -0.14 0.09 0.27 0.13 -0.09 -0.26 -0.13 13 1 -0.06 0.03 -0.36 0.05 -0.03 0.36 -0.06 0.03 -0.36 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.37 16 1 -0.09 0.28 -0.13 -0.10 0.29 -0.14 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11832 447.41162 730.15470 X 0.99990 0.00074 0.01382 Y -0.00074 1.00000 -0.00002 Z -0.01382 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19359 0.11862 Rotational constants (GHZ): 4.59083 4.03374 2.47172 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.6 (Joules/Mol) 95.77237 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.77 603.14 607.22 715.21 (Kelvin) 759.79 827.00 1260.64 1261.33 1302.44 1308.78 1466.34 1564.19 1578.52 1593.34 1633.53 1636.36 1676.09 1758.19 1794.68 1823.16 1968.02 2002.15 2031.37 2035.05 2266.37 2310.60 2413.86 2416.37 2418.16 2491.97 4746.82 4747.51 4753.73 4756.66 4772.27 4775.98 4852.25 4860.36 4860.86 4867.37 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813217D-57 -57.089794 -131.454108 Total V=0 0.129347D+14 13.111756 30.190933 Vib (Bot) 0.216890D-69 -69.663760 -160.406736 Vib (Bot) 1 0.948061D+00 -0.023164 -0.053337 Vib (Bot) 2 0.451392D+00 -0.345447 -0.795420 Vib (Bot) 3 0.419118D+00 -0.377664 -0.869603 Vib (Bot) 4 0.415402D+00 -0.381531 -0.878508 Vib (Bot) 5 0.331474D+00 -0.479550 -1.104205 Vib (Bot) 6 0.303388D+00 -0.518001 -1.192742 Vib (Bot) 7 0.266488D+00 -0.574322 -1.322424 Vib (V=0) 0.344976D+01 0.537789 1.238305 Vib (V=0) 1 0.157183D+01 0.196405 0.452240 Vib (V=0) 2 0.117361D+01 0.069525 0.160087 Vib (V=0) 3 0.115243D+01 0.061613 0.141869 Vib (V=0) 4 0.115005D+01 0.060715 0.139801 Vib (V=0) 5 0.109990D+01 0.041352 0.095216 Vib (V=0) 6 0.108485D+01 0.035368 0.081438 Vib (V=0) 7 0.106658D+01 0.027995 0.064460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128283D+06 5.108169 11.761994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037779 -0.000003903 0.000015762 2 1 -0.000007441 -0.000004385 -0.000004593 3 6 0.000023606 0.000021307 -0.000006049 4 1 0.000001494 -0.000002891 0.000003272 5 1 0.000002063 0.000010702 -0.000001593 6 6 -0.000004255 -0.000009723 -0.000008342 7 1 -0.000002305 -0.000001555 0.000008693 8 1 0.000002668 -0.000007664 -0.000002565 9 6 -0.000039762 -0.000001380 -0.000013599 10 1 -0.000005005 0.000003276 0.000004281 11 6 0.000027299 0.000007258 0.000004218 12 1 0.000001244 0.000000332 -0.000005027 13 1 0.000001632 0.000012446 -0.000009169 14 6 0.000031935 -0.000027350 -0.000002255 15 1 0.000006460 -0.000000515 0.000011687 16 1 -0.000001854 0.000004045 0.000005279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039762 RMS 0.000013087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032939 RMS 0.000006092 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. ITU= 0 Eigenvalues --- -0.05460 0.00602 0.00956 0.01146 0.01274 Eigenvalues --- 0.01401 0.01911 0.02022 0.02234 0.02655 Eigenvalues --- 0.02921 0.03255 0.03356 0.03637 0.04332 Eigenvalues --- 0.05094 0.05772 0.06562 0.07248 0.07656 Eigenvalues --- 0.08830 0.09738 0.10455 0.11133 0.12352 Eigenvalues --- 0.13892 0.14077 0.16143 0.29080 0.29712 Eigenvalues --- 0.30840 0.36257 0.37586 0.38587 0.38951 Eigenvalues --- 0.39283 0.39342 0.39431 0.39493 0.43442 Eigenvalues --- 0.48200 0.53429 Eigenvectors required to have negative eigenvalues: R12 R7 R8 A12 A28 1 -0.43667 0.43656 0.17200 -0.16783 0.16447 R14 D15 A18 R16 R2 1 -0.15886 0.14776 0.14335 0.13751 -0.13612 Angle between quadratic step and forces= 69.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013355 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62530 0.00003 0.00000 0.00004 0.00004 2.62534 R3 2.62533 -0.00001 0.00000 0.00001 0.00001 2.62534 R4 5.24727 0.00001 0.00000 0.00026 0.00026 5.24753 R5 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R6 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R7 3.81790 -0.00001 0.00000 0.00017 0.00017 3.81806 R8 4.52034 0.00000 0.00000 0.00036 0.00036 4.52070 R9 4.52069 0.00000 0.00000 0.00001 0.00001 4.52070 R10 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R11 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R12 3.81825 0.00000 0.00000 -0.00018 -0.00018 3.81806 R13 4.52086 -0.00001 0.00000 -0.00016 -0.00016 4.52070 R14 4.52101 0.00000 0.00000 -0.00031 -0.00031 4.52070 R15 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R16 2.62536 -0.00002 0.00000 -0.00003 -0.00003 2.62534 R17 2.62530 0.00003 0.00000 0.00004 0.00004 2.62534 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R20 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R21 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A2 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A3 1.51511 0.00000 0.00000 0.00009 0.00009 1.51520 A4 2.10308 0.00000 0.00000 0.00007 0.00007 2.10314 A5 1.86640 0.00001 0.00000 0.00000 0.00000 1.86640 A6 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A7 2.07469 0.00000 0.00000 0.00005 0.00005 2.07474 A8 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A9 1.98648 0.00000 0.00000 0.00004 0.00004 1.98651 A10 1.75530 0.00000 0.00000 -0.00002 -0.00002 1.75528 A11 1.49295 0.00000 0.00000 0.00002 0.00002 1.49297 A12 2.14104 0.00000 0.00000 -0.00013 -0.00013 2.14092 A13 2.07469 0.00000 0.00000 0.00005 0.00005 2.07474 A14 2.07717 -0.00001 0.00000 -0.00010 -0.00010 2.07707 A15 1.77760 0.00000 0.00000 0.00002 0.00002 1.77762 A16 1.57942 0.00000 0.00000 0.00012 0.00012 1.57954 A17 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A18 2.14101 0.00000 0.00000 -0.00009 -0.00009 2.14092 A19 1.75514 0.00001 0.00000 0.00014 0.00014 1.75528 A20 1.49296 0.00001 0.00000 0.00001 0.00001 1.49297 A21 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06283 A22 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A23 2.10311 0.00000 0.00000 0.00004 0.00004 2.10314 A24 1.77750 0.00001 0.00000 0.00012 0.00012 1.77762 A25 1.75534 0.00000 0.00000 -0.00005 -0.00005 1.75528 A26 1.57933 0.00001 0.00000 0.00020 0.00020 1.57954 A27 1.49315 0.00000 0.00000 -0.00017 -0.00017 1.49297 A28 2.14089 0.00000 0.00000 0.00003 0.00003 2.14092 A29 2.07712 0.00000 0.00000 -0.00004 -0.00004 2.07707 A30 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A31 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A32 1.77779 0.00000 0.00000 -0.00017 -0.00017 1.77762 A33 1.75523 0.00000 0.00000 0.00006 0.00006 1.75528 A34 1.57974 0.00000 0.00000 -0.00020 -0.00020 1.57954 A35 2.14079 0.00001 0.00000 0.00013 0.00013 2.14092 A36 1.49292 0.00000 0.00000 0.00006 0.00006 1.49297 A37 2.07469 0.00000 0.00000 0.00006 0.00006 2.07474 A38 2.07712 0.00000 0.00000 -0.00005 -0.00005 2.07707 A39 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A40 1.28190 0.00000 0.00000 -0.00005 -0.00005 1.28185 D1 0.31570 0.00000 0.00000 -0.00014 -0.00014 0.31556 D2 2.87103 0.00000 0.00000 0.00000 0.00000 2.87103 D3 -1.59215 0.00001 0.00000 -0.00009 -0.00009 -1.59224 D4 3.10268 0.00000 0.00000 0.00001 0.00001 3.10268 D5 -0.62518 0.00001 0.00000 0.00015 0.00015 -0.62503 D6 1.19483 0.00001 0.00000 0.00005 0.00005 1.19487 D7 -2.87128 0.00000 0.00000 0.00025 0.00025 -2.87103 D8 -0.31574 0.00000 0.00000 0.00017 0.00017 -0.31556 D9 1.59193 0.00001 0.00000 0.00032 0.00032 1.59224 D10 1.17082 0.00001 0.00000 0.00026 0.00026 1.17108 D11 0.62494 0.00000 0.00000 0.00009 0.00009 0.62503 D12 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 D13 -1.19503 0.00000 0.00000 0.00016 0.00016 -1.19487 D14 -1.61614 0.00000 0.00000 0.00010 0.00010 -1.61604 D15 1.74372 0.00000 0.00000 0.00015 0.00015 1.74388 D16 -1.98392 0.00000 0.00000 0.00008 0.00008 -1.98384 D17 -0.07625 0.00000 0.00000 0.00022 0.00022 -0.07603 D18 -0.49736 0.00000 0.00000 0.00016 0.00016 -0.49719 D19 3.09500 0.00000 0.00000 -0.00014 -0.00014 3.09486 D20 -1.11939 0.00000 0.00000 -0.00016 -0.00016 -1.11955 D21 -0.95936 0.00000 0.00000 -0.00014 -0.00014 -0.95950 D22 -3.10449 0.00000 0.00000 -0.00004 -0.00004 -3.10453 D23 -3.10443 0.00000 0.00000 -0.00010 -0.00010 -3.10453 D24 1.03362 0.00000 0.00000 -0.00001 -0.00001 1.03362 D25 0.95973 0.00000 0.00000 -0.00023 -0.00023 0.95950 D26 3.10478 0.00000 0.00000 -0.00025 -0.00025 3.10453 D27 3.10481 0.00000 0.00000 -0.00028 -0.00028 3.10453 D28 -1.03332 0.00000 0.00000 -0.00030 -0.00030 -1.03362 D29 1.59215 0.00000 0.00000 0.00009 0.00009 1.59224 D30 1.17107 0.00000 0.00000 0.00001 0.00001 1.17108 D31 -0.31566 0.00000 0.00000 0.00009 0.00009 -0.31556 D32 -2.87122 0.00001 0.00000 0.00018 0.00018 -2.87103 D33 -1.19486 0.00000 0.00000 -0.00002 -0.00002 -1.19487 D34 -1.61594 0.00000 0.00000 -0.00010 -0.00010 -1.61604 D35 -3.10267 0.00000 0.00000 -0.00002 -0.00002 -3.10268 D36 0.62496 0.00000 0.00000 0.00007 0.00007 0.62503 D37 -1.59223 0.00000 0.00000 -0.00002 -0.00002 -1.59224 D38 -1.17105 0.00000 0.00000 -0.00003 -0.00003 -1.17108 D39 2.87111 0.00000 0.00000 -0.00007 -0.00007 2.87103 D40 0.31564 0.00000 0.00000 -0.00008 -0.00008 0.31556 D41 1.19479 0.00000 0.00000 0.00009 0.00009 1.19487 D42 1.61597 0.00001 0.00000 0.00007 0.00007 1.61604 D43 -0.62506 0.00000 0.00000 0.00003 0.00003 -0.62503 D44 3.10266 0.00000 0.00000 0.00003 0.00003 3.10268 D45 -0.55830 -0.00001 0.00000 0.00005 0.00005 -0.55825 D46 1.38670 -0.00001 0.00000 -0.00008 -0.00008 1.38661 D47 -2.31205 -0.00001 0.00000 -0.00009 -0.00009 -2.31215 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.389336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,15) 2.7767 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,14) 2.0203 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3921 -DE/DX = 0.0 ! ! R9 R(5,14) 2.3922 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.076 -DE/DX = 0.0 ! ! R12 R(6,11) 2.0205 -DE/DX = 0.0 ! ! R13 R(6,13) 2.3923 -DE/DX = 0.0 ! ! R14 R(7,11) 2.3924 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R16 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R17 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R18 R(11,12) 1.076 -DE/DX = 0.0 ! ! R19 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R21 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1897 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1941 -DE/DX = 0.0 ! ! A3 A(2,1,15) 86.8093 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.4973 -DE/DX = 0.0 ! ! A5 A(6,1,15) 106.9369 -DE/DX = 0.0 ! ! A6 A(1,3,4) 119.0088 -DE/DX = 0.0 ! ! A7 A(1,3,5) 118.871 -DE/DX = 0.0 ! ! A8 A(1,3,14) 101.8512 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8167 -DE/DX = 0.0 ! ! A10 A(4,3,14) 100.5715 -DE/DX = 0.0 ! ! A11 A(4,3,15) 85.5398 -DE/DX = 0.0 ! ! A12 A(5,3,15) 122.6727 -DE/DX = 0.0 ! ! A13 A(1,6,7) 118.8711 -DE/DX = 0.0 ! ! A14 A(1,6,8) 119.0133 -DE/DX = 0.0 ! ! A15 A(1,6,11) 101.8492 -DE/DX = 0.0 ! ! A16 A(1,6,13) 90.494 -DE/DX = 0.0 ! ! A17 A(7,6,8) 113.8185 -DE/DX = 0.0 ! ! A18 A(7,6,13) 122.6708 -DE/DX = 0.0 ! ! A19 A(8,6,11) 100.5624 -DE/DX = 0.0 ! ! A20 A(8,6,13) 85.5404 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.1923 -DE/DX = 0.0 ! ! A22 A(10,9,14) 118.1905 -DE/DX = 0.0 ! ! A23 A(11,9,14) 120.4992 -DE/DX = 0.0 ! ! A24 A(6,11,9) 101.8433 -DE/DX = 0.0 ! ! A25 A(6,11,12) 100.5734 -DE/DX = 0.0 ! ! A26 A(7,11,9) 90.4892 -DE/DX = 0.0 ! ! A27 A(7,11,12) 85.551 -DE/DX = 0.0 ! ! A28 A(7,11,13) 122.6639 -DE/DX = 0.0 ! ! A29 A(9,11,12) 119.01 -DE/DX = 0.0 ! ! A30 A(9,11,13) 118.8744 -DE/DX = 0.0 ! ! A31 A(12,11,13) 113.8189 -DE/DX = 0.0 ! ! A32 A(3,14,9) 101.8599 -DE/DX = 0.0 ! ! A33 A(3,14,16) 100.5671 -DE/DX = 0.0 ! ! A34 A(5,14,9) 90.5123 -DE/DX = 0.0 ! ! A35 A(5,14,15) 122.6581 -DE/DX = 0.0 ! ! A36 A(5,14,16) 85.5379 -DE/DX = 0.0 ! ! A37 A(9,14,15) 118.8707 -DE/DX = 0.0 ! ! A38 A(9,14,16) 119.0105 -DE/DX = 0.0 ! ! A39 A(15,14,16) 113.8191 -DE/DX = 0.0 ! ! A40 A(1,15,14) 73.4477 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0883 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.498 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2235 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7704 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.82 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4585 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5125 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0905 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2108 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) 67.0833 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 35.8063 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) -177.7716 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) -68.4703 -DE/DX = 0.0 ! ! D14 D(3,1,6,13) -92.5979 -DE/DX = 0.0 ! ! D15 D(15,1,6,7) 99.9078 -DE/DX = 0.0 ! ! D16 D(15,1,6,8) -113.6701 -DE/DX = 0.0 ! ! D17 D(15,1,6,11) -4.3688 -DE/DX = 0.0 ! ! D18 D(15,1,6,13) -28.4964 -DE/DX = 0.0 ! ! D19 D(2,1,15,14) 177.3302 -DE/DX = 0.0 ! ! D20 D(6,1,15,14) -64.1364 -DE/DX = 0.0 ! ! D21 D(1,3,14,9) -54.9675 -DE/DX = 0.0 ! ! D22 D(1,3,14,16) -177.8742 -DE/DX = 0.0 ! ! D23 D(4,3,14,9) -177.8709 -DE/DX = 0.0 ! ! D24 D(4,3,14,16) 59.2223 -DE/DX = 0.0 ! ! D25 D(1,6,11,9) 54.9885 -DE/DX = 0.0 ! ! D26 D(1,6,11,12) 177.891 -DE/DX = 0.0 ! ! D27 D(8,6,11,9) 177.8927 -DE/DX = 0.0 ! ! D28 D(8,6,11,12) -59.2048 -DE/DX = 0.0 ! ! D29 D(10,9,11,6) 91.2235 -DE/DX = 0.0 ! ! D30 D(10,9,11,7) 67.0974 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -18.0859 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) -164.5088 -DE/DX = 0.0 ! ! D33 D(14,9,11,6) -68.4604 -DE/DX = 0.0 ! ! D34 D(14,9,11,7) -92.5865 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7698 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8074 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2279 -DE/DX = 0.0 ! ! D38 D(10,9,14,5) -67.0961 -DE/DX = 0.0 ! ! D39 D(10,9,14,15) 164.5023 -DE/DX = 0.0 ! ! D40 D(10,9,14,16) 18.085 -DE/DX = 0.0 ! ! D41 D(11,9,14,3) 68.4563 -DE/DX = 0.0 ! ! D42 D(11,9,14,5) 92.588 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) -35.8135 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) 177.7692 -DE/DX = 0.0 ! ! D45 D(5,14,15,1) -31.9882 -DE/DX = 0.0 ! ! D46 D(9,14,15,1) 79.4518 -DE/DX = 0.0 ! ! D47 D(16,14,15,1) -132.471 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP29|Freq|RHF|3-21G|C6H10|MC608|17-Mar-2011|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair TS HF||0 ,1|C,-0.0777372365,-1.3089051348,-1.7283496536|H,-0.0857180604,-2.3082 007075,-1.3298615554|C,1.1397749579,-0.6449043669,-1.8106513356|H,2.05 01346487,-1.2164813596,-1.7627214225|H,1.2109836319,0.2336163327,-2.42 47399153|C,-1.2710074235,-0.597557922,-1.7404758726|H,-1.3432204257,0. 2839193055,-2.3502245587|H,-2.1988003118,-1.1329721108,-1.6390659102|C ,0.016948425,1.0253608991,-0.045724006|H,0.0248375283,2.0247144438,-0. 4440706149|C,-1.2005317178,0.3612381799,0.0366801378|H,-2.1109566712,0 .9327315829,-0.011065859|H,-1.2715949642,-0.5175013077,0.6505210382|C, 1.2102860448,0.3141510305,-0.0338479796|H,1.282713209,-0.5673059652,0. 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Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 16:36:28 2011.