Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74206/Gau-9030.inp -scrdir=/home/scan-user-1/run/74206/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9031. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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: EM64L-G09RevC.01 23-Sep-2011 10-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4005326.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geom=connect ivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=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=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=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=1,14=-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; ---------------------------------------------- Cope rearrangement boat TS second optimisation ---------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07028 1.20614 0.178 H 1.27665 2.12342 -0.341 H 1.09691 1.28111 1.2493 C 1.38976 -0.00052 -0.41398 H 1.56703 -0.00091 -1.47566 C 1.06951 -1.20658 0.17875 H 1.27572 -2.12442 -0.3393 H 1.09539 -1.28057 1.25015 C -1.07025 -1.20617 0.17797 H -1.09687 -1.2813 1.24927 H -1.27654 -2.12338 -0.34118 C -1.38977 0.00052 -0.4139 H -1.56716 0.00095 -1.47556 C -1.06951 1.2066 0.17873 H -1.09562 1.28083 1.25011 H -1.27559 2.12435 -0.33953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3815 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1398 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4179 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.5718 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.572 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.4177 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.7795 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(6,9) 2.1398 calculate D2E/DX2 analytically ! ! R15 R(6,10) 2.4176 calculate D2E/DX2 analytically ! ! R16 R(6,11) 2.5719 calculate D2E/DX2 analytically ! ! R17 R(7,9) 2.5718 calculate D2E/DX2 analytically ! ! R18 R(8,9) 2.4177 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R21 R(9,12) 1.3815 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.3815 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6808 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.6373 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.1023 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 76.8841 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.8525 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 65.03 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 101.442 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 103.3911 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 115.0966 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 115.8849 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 42.3624 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 117.4556 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 121.6732 calculate D2E/DX2 analytically ! ! A14 A(1,4,12) 76.6089 calculate D2E/DX2 analytically ! ! A15 A(5,4,6) 117.4551 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 99.4808 calculate D2E/DX2 analytically ! ! A17 A(6,4,12) 76.6141 calculate D2E/DX2 analytically ! ! A18 A(4,6,7) 119.6472 calculate D2E/DX2 analytically ! ! A19 A(4,6,8) 118.8459 calculate D2E/DX2 analytically ! ! A20 A(4,6,9) 103.3855 calculate D2E/DX2 analytically ! ! A21 A(4,6,10) 115.1317 calculate D2E/DX2 analytically ! ! A22 A(4,6,11) 115.8445 calculate D2E/DX2 analytically ! ! A23 A(7,6,8) 114.6832 calculate D2E/DX2 analytically ! ! A24 A(7,6,10) 111.054 calculate D2E/DX2 analytically ! ! A25 A(7,6,11) 76.8783 calculate D2E/DX2 analytically ! ! A26 A(8,6,10) 65.0288 calculate D2E/DX2 analytically ! ! A27 A(8,6,11) 101.4809 calculate D2E/DX2 analytically ! ! A28 A(10,6,11) 42.363 calculate D2E/DX2 analytically ! ! A29 A(6,9,12) 103.3915 calculate D2E/DX2 analytically ! ! A30 A(7,9,8) 42.3636 calculate D2E/DX2 analytically ! ! A31 A(7,9,10) 101.4324 calculate D2E/DX2 analytically ! ! A32 A(7,9,11) 76.8825 calculate D2E/DX2 analytically ! ! A33 A(7,9,12) 115.8913 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 65.026 calculate D2E/DX2 analytically ! ! A35 A(8,9,11) 111.1099 calculate D2E/DX2 analytically ! ! A36 A(8,9,12) 115.0907 calculate D2E/DX2 analytically ! ! A37 A(10,9,11) 114.6829 calculate D2E/DX2 analytically ! ! A38 A(10,9,12) 118.8556 calculate D2E/DX2 analytically ! ! A39 A(11,9,12) 119.6343 calculate D2E/DX2 analytically ! ! A40 A(4,12,9) 76.6089 calculate D2E/DX2 analytically ! ! A41 A(4,12,13) 99.4843 calculate D2E/DX2 analytically ! ! A42 A(4,12,14) 76.6151 calculate D2E/DX2 analytically ! ! A43 A(9,12,13) 117.4542 calculate D2E/DX2 analytically ! ! A44 A(9,12,14) 121.6798 calculate D2E/DX2 analytically ! ! A45 A(13,12,14) 117.4508 calculate D2E/DX2 analytically ! ! A46 A(1,14,12) 103.3849 calculate D2E/DX2 analytically ! ! A47 A(2,14,3) 42.3614 calculate D2E/DX2 analytically ! ! A48 A(2,14,12) 115.8486 calculate D2E/DX2 analytically ! ! A49 A(2,14,15) 101.4822 calculate D2E/DX2 analytically ! ! A50 A(2,14,16) 76.8737 calculate D2E/DX2 analytically ! ! A51 A(3,14,12) 115.1259 calculate D2E/DX2 analytically ! ! A52 A(3,14,15) 65.0403 calculate D2E/DX2 analytically ! ! A53 A(3,14,16) 111.0577 calculate D2E/DX2 analytically ! ! A54 A(12,14,15) 118.8512 calculate D2E/DX2 analytically ! ! A55 A(12,14,16) 119.6415 calculate D2E/DX2 analytically ! ! A56 A(15,14,16) 114.6817 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -17.3964 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -175.9985 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -111.2447 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -166.9336 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 34.4643 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) 99.2181 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 93.869 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -64.7331 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,12) 0.0207 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,5) 118.9793 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,6) -39.6229 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,12) 25.131 calculate D2E/DX2 analytically ! ! D13 D(16,1,4,5) 71.7949 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,6) -86.8072 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,12) -22.0534 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -0.0417 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,7) 176.0324 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,8) -34.4179 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,9) 64.7765 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) 39.681 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,11) 86.8663 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) 17.4302 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 166.9798 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,9) -93.8258 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,10) -118.9212 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,11) -71.7359 calculate D2E/DX2 analytically ! ! D27 D(12,4,6,7) 111.2812 calculate D2E/DX2 analytically ! ! D28 D(12,4,6,8) -99.1691 calculate D2E/DX2 analytically ! ! D29 D(12,4,6,9) 0.0253 calculate D2E/DX2 analytically ! ! D30 D(12,4,6,10) -25.0702 calculate D2E/DX2 analytically ! ! D31 D(12,4,6,11) 22.1151 calculate D2E/DX2 analytically ! ! D32 D(1,4,12,9) -127.7354 calculate D2E/DX2 analytically ! ! D33 D(1,4,12,13) 116.1147 calculate D2E/DX2 analytically ! ! D34 D(1,4,12,14) -0.0321 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,9) 116.1127 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,13) -0.0372 calculate D2E/DX2 analytically ! ! D37 D(5,4,12,14) -116.184 calculate D2E/DX2 analytically ! ! D38 D(6,4,12,9) -0.0391 calculate D2E/DX2 analytically ! ! D39 D(6,4,12,13) -116.189 calculate D2E/DX2 analytically ! ! D40 D(6,4,12,14) 127.6642 calculate D2E/DX2 analytically ! ! D41 D(4,6,9,12) -0.0508 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,4) 0.0253 calculate D2E/DX2 analytically ! ! D43 D(6,9,12,13) 93.8779 calculate D2E/DX2 analytically ! ! D44 D(6,9,12,14) -64.7262 calculate D2E/DX2 analytically ! ! D45 D(7,9,12,4) -22.0441 calculate D2E/DX2 analytically ! ! D46 D(7,9,12,13) 71.8085 calculate D2E/DX2 analytically ! ! D47 D(7,9,12,14) -86.7956 calculate D2E/DX2 analytically ! ! D48 D(8,9,12,4) 25.1414 calculate D2E/DX2 analytically ! ! D49 D(8,9,12,13) 118.9941 calculate D2E/DX2 analytically ! ! D50 D(8,9,12,14) -39.61 calculate D2E/DX2 analytically ! ! D51 D(10,9,12,4) 99.2222 calculate D2E/DX2 analytically ! ! D52 D(10,9,12,13) -166.9251 calculate D2E/DX2 analytically ! ! D53 D(10,9,12,14) 34.4708 calculate D2E/DX2 analytically ! ! D54 D(11,9,12,4) -111.2355 calculate D2E/DX2 analytically ! ! D55 D(11,9,12,13) -17.3829 calculate D2E/DX2 analytically ! ! D56 D(11,9,12,14) -175.987 calculate D2E/DX2 analytically ! ! D57 D(4,12,14,1) 0.0207 calculate D2E/DX2 analytically ! ! D58 D(4,12,14,2) 22.1069 calculate D2E/DX2 analytically ! ! D59 D(4,12,14,3) -25.076 calculate D2E/DX2 analytically ! ! D60 D(4,12,14,15) -99.1878 calculate D2E/DX2 analytically ! ! D61 D(4,12,14,16) 111.2669 calculate D2E/DX2 analytically ! ! D62 D(9,12,14,1) 64.769 calculate D2E/DX2 analytically ! ! D63 D(9,12,14,2) 86.8553 calculate D2E/DX2 analytically ! ! D64 D(9,12,14,3) 39.6723 calculate D2E/DX2 analytically ! ! D65 D(9,12,14,15) -34.4395 calculate D2E/DX2 analytically ! ! D66 D(9,12,14,16) 176.0152 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,1) -93.8358 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,2) -71.7495 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,3) -118.9325 calculate D2E/DX2 analytically ! ! D70 D(13,12,14,15) 166.9557 calculate D2E/DX2 analytically ! ! D71 D(13,12,14,16) 17.4104 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070279 1.206137 0.178000 2 1 0 1.276649 2.123419 -0.340997 3 1 0 1.096907 1.281110 1.249304 4 6 0 1.389764 -0.000515 -0.413979 5 1 0 1.567033 -0.000907 -1.475660 6 6 0 1.069509 -1.206578 0.178745 7 1 0 1.275720 -2.124423 -0.339301 8 1 0 1.095393 -1.280572 1.250145 9 6 0 -1.070255 -1.206175 0.177973 10 1 0 -1.096874 -1.281298 1.249273 11 1 0 -1.276538 -2.123380 -0.341180 12 6 0 -1.389772 0.000518 -0.413904 13 1 0 -1.567164 0.000947 -1.475563 14 6 0 -1.069513 1.206599 0.178733 15 1 0 -1.095615 1.280828 1.250106 16 1 0 -1.275591 2.124355 -0.339534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073943 0.000000 3 H 1.074254 1.808549 0.000000 4 C 1.381492 2.128196 2.120103 0.000000 5 H 2.106730 2.425808 3.047953 1.076379 0.000000 6 C 2.412715 3.376673 2.708402 1.381475 2.106710 7 H 3.376749 4.247842 3.762087 2.128278 2.426004 8 H 2.708108 3.761880 2.561683 2.120026 3.047950 9 C 3.225079 4.106517 3.468563 2.802805 3.338033 10 H 3.468647 4.444622 3.373220 3.254256 4.020082 11 H 4.106432 4.955206 4.444483 3.408962 3.725296 12 C 2.802805 3.409080 3.254189 2.779536 3.141659 13 H 3.338092 3.725507 4.020074 3.141717 3.134198 14 C 2.139792 2.571994 2.417654 2.802940 3.338632 15 H 2.417868 2.978121 2.192522 3.253940 4.020241 16 H 2.571784 2.552241 2.977283 3.409506 3.726665 6 7 8 9 10 6 C 0.000000 7 H 1.073934 0.000000 8 H 1.074264 1.808574 0.000000 9 C 2.139764 2.571838 2.417668 0.000000 10 H 2.417608 2.977185 2.192267 1.074261 0.000000 11 H 2.571922 2.552259 2.978036 1.073936 1.808569 12 C 2.802923 3.409661 3.253659 1.381491 2.120141 13 H 3.338697 3.726966 4.020073 2.106714 3.047959 14 C 3.224723 4.106603 3.467097 2.412774 2.708586 15 H 3.467386 4.443555 3.370651 2.708375 2.562126 16 H 4.106485 4.955936 4.443216 3.376745 3.762276 11 12 13 14 15 11 H 0.000000 12 C 2.128157 0.000000 13 H 2.425707 1.076377 0.000000 14 C 3.376674 1.381454 2.106644 0.000000 15 H 3.762121 2.120059 3.047905 1.074259 0.000000 16 H 4.247735 2.128204 2.425786 1.073939 1.808559 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 -1.070277 -1.206139 0.178000 2 1 0 -1.276646 -2.123421 -0.340997 3 1 0 -1.096905 -1.281112 1.249304 4 6 0 -1.389764 0.000513 -0.413979 5 1 0 -1.567033 0.000904 -1.475660 6 6 0 -1.069511 1.206576 0.178745 7 1 0 -1.275724 2.124421 -0.339301 8 1 0 -1.095395 1.280570 1.250145 9 6 0 1.070253 1.206177 0.177973 10 1 0 1.096872 1.281300 1.249273 11 1 0 1.276534 2.123382 -0.341180 12 6 0 1.389772 -0.000516 -0.413904 13 1 0 1.567164 -0.000945 -1.475563 14 6 0 1.069515 -1.206597 0.178733 15 1 0 1.095617 -1.280826 1.250106 16 1 0 1.275594 -2.124353 -0.339534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349472 3.7590508 2.3803425 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8343983423 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757655. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540472915 A.U. after 12 cycles Convg = 0.7930D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.55D-01 2.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 1.85D-02 5.96D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 8.79D-05 1.68D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.68D-07 8.34D-05. 13 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 1.89D-06. Inverted reduced A of dimension 193 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17906 -10.17905 -10.17905 -10.17904 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80359 -0.75959 -0.69098 -0.63893 Alpha occ. eigenvalues -- -0.56783 -0.52634 -0.48257 -0.45114 -0.43954 Alpha occ. eigenvalues -- -0.39941 -0.38162 -0.37378 -0.35301 -0.34428 Alpha occ. eigenvalues -- -0.33461 -0.23467 -0.20690 Alpha virt. eigenvalues -- 0.00092 0.02225 0.09752 0.11804 0.13196 Alpha virt. eigenvalues -- 0.14516 0.14698 0.17899 0.18951 0.19804 Alpha virt. eigenvalues -- 0.20296 0.23938 0.24199 0.26937 0.33062 Alpha virt. eigenvalues -- 0.36953 0.41460 0.48178 0.50550 0.54231 Alpha virt. eigenvalues -- 0.55707 0.55983 0.57932 0.61237 0.62068 Alpha virt. eigenvalues -- 0.64044 0.64994 0.67849 0.72208 0.74159 Alpha virt. eigenvalues -- 0.78731 0.80563 0.84657 0.86289 0.88310 Alpha virt. eigenvalues -- 0.88544 0.89225 0.90474 0.91757 0.93641 Alpha virt. eigenvalues -- 0.95239 0.96984 0.99361 1.02539 1.13164 Alpha virt. eigenvalues -- 1.15349 1.22143 1.24557 1.29274 1.42462 Alpha virt. eigenvalues -- 1.52174 1.55528 1.56346 1.63390 1.66392 Alpha virt. eigenvalues -- 1.73485 1.77608 1.82362 1.86826 1.91869 Alpha virt. eigenvalues -- 1.97180 2.03279 2.05886 2.07544 2.10078 Alpha virt. eigenvalues -- 2.10208 2.17889 2.19772 2.27043 2.27204 Alpha virt. eigenvalues -- 2.32441 2.33684 2.38857 2.52116 2.53123 Alpha virt. eigenvalues -- 2.59519 2.61009 2.77416 2.82972 2.87277 Alpha virt. eigenvalues -- 2.92553 4.14226 4.27743 4.31846 4.40361 Alpha virt. eigenvalues -- 4.43178 4.54723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096573 0.366576 0.372691 0.575863 -0.056212 -0.041923 2 H 0.366576 0.567324 -0.042045 -0.025947 -0.007524 0.005720 3 H 0.372691 -0.042045 0.574869 -0.035270 0.006185 -0.009743 4 C 0.575863 -0.025947 -0.035270 4.718096 0.380613 0.575894 5 H -0.056212 -0.007524 0.006185 0.380613 0.619667 -0.056216 6 C -0.041923 0.005720 -0.009743 0.575894 -0.056216 5.096490 7 H 0.005720 -0.000240 -0.000054 -0.025942 -0.007520 0.366580 8 H -0.009740 -0.000054 0.005328 -0.035289 0.006186 0.372691 9 C -0.025145 0.000257 0.001408 -0.029075 0.000434 0.108863 10 H 0.001408 -0.000011 -0.000226 -0.001676 -0.000072 -0.014699 11 H 0.000257 -0.000002 -0.000011 0.000406 0.000078 -0.008863 12 C -0.029077 0.000406 -0.001677 -0.050099 -0.001403 -0.029096 13 H 0.000434 0.000077 -0.000072 -0.001402 -0.000457 0.000436 14 C 0.108857 -0.008862 -0.014691 -0.029094 0.000437 -0.025130 15 H -0.014693 0.001115 -0.005138 -0.001679 -0.000072 0.001410 16 H -0.008872 -0.002167 0.001114 0.000408 0.000077 0.000257 7 8 9 10 11 12 1 C 0.005720 -0.009740 -0.025145 0.001408 0.000257 -0.029077 2 H -0.000240 -0.000054 0.000257 -0.000011 -0.000002 0.000406 3 H -0.000054 0.005328 0.001408 -0.000226 -0.000011 -0.001677 4 C -0.025942 -0.035289 -0.029075 -0.001676 0.000406 -0.050099 5 H -0.007520 0.006186 0.000434 -0.000072 0.000078 -0.001403 6 C 0.366580 0.372691 0.108863 -0.014699 -0.008863 -0.029096 7 H 0.567300 -0.042043 -0.008873 0.001114 -0.002167 0.000409 8 H -0.042043 0.574916 -0.014699 -0.005140 0.001116 -0.001681 9 C -0.008873 -0.014699 5.096577 0.372693 0.366575 0.575865 10 H 0.001114 -0.005140 0.372693 0.574871 -0.042043 -0.035271 11 H -0.002167 0.001116 0.366575 -0.042043 0.567321 -0.025946 12 C 0.000409 -0.001681 0.575865 -0.035271 -0.025946 4.718101 13 H 0.000077 -0.000072 -0.056212 0.006185 -0.007526 0.380614 14 C 0.000257 0.001412 -0.041934 -0.009736 0.005721 0.575903 15 H -0.000011 -0.000226 -0.009735 0.005324 -0.000054 -0.035288 16 H -0.000002 -0.000011 0.005721 -0.000054 -0.000240 -0.025943 13 14 15 16 1 C 0.000434 0.108857 -0.014693 -0.008872 2 H 0.000077 -0.008862 0.001115 -0.002167 3 H -0.000072 -0.014691 -0.005138 0.001114 4 C -0.001402 -0.029094 -0.001679 0.000408 5 H -0.000457 0.000437 -0.000072 0.000077 6 C 0.000436 -0.025130 0.001410 0.000257 7 H 0.000077 0.000257 -0.000011 -0.000002 8 H -0.000072 0.001412 -0.000226 -0.000011 9 C -0.056212 -0.041934 -0.009735 0.005721 10 H 0.006185 -0.009736 0.005324 -0.000054 11 H -0.007526 0.005721 -0.000054 -0.000240 12 C 0.380614 0.575903 -0.035288 -0.025943 13 H 0.619679 -0.056218 0.006187 -0.007525 14 C -0.056218 5.096484 0.372694 0.366579 15 H 0.006187 0.372694 0.574903 -0.042046 16 H -0.007525 0.366579 -0.042046 0.567313 Mulliken atomic charges: 1 1 C -0.342718 2 H 0.145376 3 H 0.147331 4 C -0.015806 5 H 0.115799 6 C -0.342673 7 H 0.145394 8 H 0.147306 9 C -0.342720 10 H 0.147333 11 H 0.145379 12 C -0.015817 13 H 0.115796 14 C -0.342677 15 H 0.147308 16 H 0.145390 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050011 4 C 0.099993 6 C -0.049973 9 C -0.050009 12 C 0.099979 14 C -0.049979 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861497 2 H 0.496156 3 H 0.377904 4 C -0.425211 5 H 0.400070 6 C -0.861355 7 H 0.496264 8 H 0.377690 9 C -0.861487 10 H 0.377923 11 H 0.496119 12 C -0.425253 13 H 0.400100 14 C -0.861424 15 H 0.377799 16 H 0.496201 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012564 2 H 0.000000 3 H 0.000000 4 C -0.025141 5 H 0.000000 6 C 0.012599 7 H 0.000000 8 H 0.000000 9 C 0.012555 10 H 0.000000 11 H 0.000000 12 C -0.025153 13 H 0.000000 14 C 0.012577 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.5264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6468 YY= -35.5367 ZZ= -35.4737 XY= 0.0012 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7611 YY= 2.3490 ZZ= 2.4120 XY= 0.0012 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0005 ZZZ= 1.1656 XYY= -0.0010 XXY= -0.0003 XXZ= -2.1634 XZZ= 0.0005 YZZ= -0.0002 YYZ= -1.5944 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3250 YYYY= -311.9775 ZZZZ= -93.7895 XXXY= 0.0074 XXXZ= 0.0000 YYYX= -0.0054 YYYZ= -0.0005 ZZZX= 0.0007 ZZZY= 0.0000 XXYY= -115.8577 XXZZ= -75.5258 YYZZ= -68.7241 XXYZ= -0.0009 YYXZ= 0.0005 ZZXY= 0.0053 N-N= 2.288343983423D+02 E-N=-1.000088435320D+03 KE= 2.325250809683D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.740 0.010 133.384 0.002 0.000 79.731 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 -0.002421486 0.002085027 -0.001166221 2 1 0.002866779 0.008249318 -0.003801546 3 1 0.000738713 0.001037895 0.008937596 4 6 0.009512786 -0.000001815 0.002277020 5 1 0.001036485 -0.000004082 -0.010219606 6 6 -0.002427215 -0.002076531 -0.001155085 7 1 0.002862447 -0.008254092 -0.003800788 8 1 0.000745381 -0.001036983 0.008932802 9 6 0.002421376 -0.002081593 -0.001163074 10 1 -0.000739225 -0.001038533 0.008931915 11 1 -0.002873913 -0.008254822 -0.003799633 12 6 -0.009520409 -0.000012281 0.002265045 13 1 -0.001028022 0.000000003 -0.010223612 14 6 0.002424952 0.002101240 -0.001157572 15 1 -0.000730863 0.001034191 0.008938936 16 1 -0.002867787 0.008253059 -0.003796177 ------------------------------------------------------------------- Cartesian Forces: Max 0.010223612 RMS 0.004868592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012502915 RMS 0.002970234 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 --- -0.01562 0.00119 0.00453 0.00491 0.00632 Eigenvalues --- 0.01010 0.01162 0.01266 0.01441 0.01460 Eigenvalues --- 0.01483 0.01622 0.01645 0.01707 0.02329 Eigenvalues --- 0.02362 0.03282 0.04503 0.05584 0.06092 Eigenvalues --- 0.07566 0.07614 0.08223 0.08693 0.08838 Eigenvalues --- 0.09417 0.09542 0.09750 0.28349 0.28821 Eigenvalues --- 0.28951 0.29083 0.29492 0.30022 0.32362 Eigenvalues --- 0.33108 0.37141 0.37916 0.38502 0.38958 Eigenvalues --- 0.40714 0.53903 Eigenvectors required to have negative eigenvalues: R14 R4 R7 R16 R17 1 -0.33727 0.33726 0.22795 -0.22794 -0.22788 R6 D51 D6 D60 D28 1 0.22786 0.13397 -0.13395 0.13383 -0.13382 RFO step: Lambda0=2.340325850D-12 Lambda=-4.53127503D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01754876 RMS(Int)= 0.00008633 Iteration 2 RMS(Cart)= 0.00005262 RMS(Int)= 0.00003368 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02946 0.00682 0.00000 0.02326 0.02321 2.05267 R2 2.03005 0.00670 0.00000 0.02260 0.02264 2.05268 R3 2.61064 0.01249 0.00000 0.02278 0.02278 2.63342 R4 4.04362 -0.00130 0.00000 0.06139 0.06138 4.10500 R5 4.56911 0.00202 0.00000 0.05363 0.05356 4.62267 R6 4.85997 0.00272 0.00000 0.08672 0.08679 4.94676 R7 4.86036 0.00272 0.00000 0.08658 0.08666 4.94702 R8 4.56870 0.00202 0.00000 0.05380 0.05373 4.62243 R9 2.03406 0.01025 0.00000 0.02640 0.02640 2.06046 R10 2.61061 0.01248 0.00000 0.02278 0.02278 2.63339 R11 5.25256 0.00319 0.00000 0.10546 0.10546 5.35802 R12 2.02944 0.00682 0.00000 0.02327 0.02322 2.05266 R13 2.03006 0.00669 0.00000 0.02259 0.02262 2.05269 R14 4.04357 -0.00130 0.00000 0.06144 0.06143 4.10500 R15 4.56862 0.00202 0.00000 0.05383 0.05376 4.62238 R16 4.86023 0.00273 0.00000 0.08671 0.08679 4.94701 R17 4.86007 0.00272 0.00000 0.08663 0.08671 4.94677 R18 4.56873 0.00202 0.00000 0.05394 0.05387 4.62260 R19 2.03006 0.00669 0.00000 0.02259 0.02263 2.05268 R20 2.02944 0.00682 0.00000 0.02327 0.02322 2.05266 R21 2.61064 0.01249 0.00000 0.02278 0.02278 2.63342 R22 2.03406 0.01025 0.00000 0.02640 0.02640 2.06046 R23 2.61057 0.01250 0.00000 0.02283 0.02283 2.63340 R24 2.03005 0.00669 0.00000 0.02260 0.02264 2.05269 R25 2.02945 0.00682 0.00000 0.02326 0.02321 2.05266 A1 2.00156 -0.00129 0.00000 -0.00598 -0.00600 1.99556 A2 2.08806 0.00086 0.00000 0.00064 0.00060 2.08867 A3 1.93910 -0.00013 0.00000 0.00651 0.00644 1.94554 A4 1.34188 -0.00128 0.00000 0.01414 0.01408 1.35596 A5 2.07437 0.00049 0.00000 -0.00050 -0.00051 2.07386 A6 1.13499 -0.00138 0.00000 -0.00632 -0.00628 1.12871 A7 1.77050 0.00003 0.00000 -0.00986 -0.00983 1.76067 A8 1.80451 -0.00025 0.00000 0.00656 0.00651 1.81102 A9 2.00882 0.00049 0.00000 0.00540 0.00534 2.01415 A10 2.02257 0.00064 0.00000 0.00711 0.00709 2.02966 A11 0.73936 0.00187 0.00000 -0.00478 -0.00477 0.73459 A12 2.04999 -0.00052 0.00000 -0.00492 -0.00492 2.04506 A13 2.12360 0.00103 0.00000 0.00473 0.00463 2.12823 A14 1.33708 0.00026 0.00000 -0.00656 -0.00651 1.33057 A15 2.04998 -0.00052 0.00000 -0.00493 -0.00494 2.04504 A16 1.73627 -0.00030 0.00000 0.00191 0.00185 1.73812 A17 1.33717 0.00025 0.00000 -0.00661 -0.00656 1.33061 A18 2.08824 0.00085 0.00000 0.00051 0.00048 2.08872 A19 2.07425 0.00049 0.00000 -0.00041 -0.00042 2.07383 A20 1.80442 -0.00025 0.00000 0.00662 0.00657 1.81098 A21 2.00943 0.00049 0.00000 0.00522 0.00516 2.01458 A22 2.02187 0.00064 0.00000 0.00738 0.00736 2.02923 A23 2.00160 -0.00129 0.00000 -0.00600 -0.00602 1.99558 A24 1.93826 -0.00012 0.00000 0.00677 0.00671 1.94497 A25 1.34178 -0.00128 0.00000 0.01413 0.01408 1.35586 A26 1.13497 -0.00138 0.00000 -0.00623 -0.00620 1.12877 A27 1.77118 0.00003 0.00000 -0.01007 -0.01004 1.76114 A28 0.73937 0.00187 0.00000 -0.00480 -0.00479 0.73458 A29 1.80452 -0.00026 0.00000 0.00656 0.00651 1.81103 A30 0.73939 0.00187 0.00000 -0.00480 -0.00479 0.73460 A31 1.77033 0.00003 0.00000 -0.00976 -0.00972 1.76060 A32 1.34185 -0.00128 0.00000 0.01417 0.01411 1.35597 A33 2.02269 0.00063 0.00000 0.00704 0.00702 2.02970 A34 1.13492 -0.00138 0.00000 -0.00628 -0.00625 1.12867 A35 1.93923 -0.00013 0.00000 0.00641 0.00635 1.94558 A36 2.00871 0.00049 0.00000 0.00548 0.00542 2.01413 A37 2.00159 -0.00129 0.00000 -0.00601 -0.00603 1.99556 A38 2.07442 0.00049 0.00000 -0.00054 -0.00055 2.07387 A39 2.08801 0.00086 0.00000 0.00068 0.00065 2.08866 A40 1.33708 0.00026 0.00000 -0.00657 -0.00652 1.33056 A41 1.73633 -0.00030 0.00000 0.00190 0.00184 1.73817 A42 1.33719 0.00025 0.00000 -0.00664 -0.00659 1.33060 A43 2.04996 -0.00052 0.00000 -0.00491 -0.00491 2.04505 A44 2.12371 0.00103 0.00000 0.00465 0.00455 2.12826 A45 2.04990 -0.00052 0.00000 -0.00487 -0.00488 2.04503 A46 1.80441 -0.00026 0.00000 0.00664 0.00659 1.81099 A47 0.73935 0.00187 0.00000 -0.00478 -0.00477 0.73458 A48 2.02194 0.00064 0.00000 0.00734 0.00732 2.02926 A49 1.77120 0.00003 0.00000 -0.01009 -0.01006 1.76114 A50 1.34170 -0.00128 0.00000 0.01420 0.01415 1.35584 A51 2.00933 0.00049 0.00000 0.00529 0.00523 2.01456 A52 1.13517 -0.00138 0.00000 -0.00639 -0.00636 1.12881 A53 1.93832 -0.00012 0.00000 0.00674 0.00667 1.94499 A54 2.07434 0.00049 0.00000 -0.00049 -0.00050 2.07385 A55 2.08814 0.00086 0.00000 0.00059 0.00056 2.08870 A56 2.00157 -0.00129 0.00000 -0.00598 -0.00600 1.99557 D1 -0.30362 -0.00031 0.00000 -0.01803 -0.01803 -0.32166 D2 -3.07175 -0.00017 0.00000 -0.00149 -0.00148 -3.07323 D3 -1.94159 -0.00021 0.00000 -0.01791 -0.01791 -1.95950 D4 -2.91354 -0.00005 0.00000 -0.00424 -0.00423 -2.91777 D5 0.60152 0.00009 0.00000 0.01230 0.01232 0.61383 D6 1.73168 0.00005 0.00000 -0.00412 -0.00411 1.72757 D7 1.63832 -0.00010 0.00000 -0.00022 -0.00023 1.63810 D8 -1.12981 0.00004 0.00000 0.01632 0.01633 -1.11348 D9 0.00036 0.00000 0.00000 -0.00010 -0.00010 0.00026 D10 2.07658 0.00121 0.00000 0.00106 0.00107 2.07765 D11 -0.69155 0.00135 0.00000 0.01760 0.01762 -0.67393 D12 0.43862 0.00132 0.00000 0.00118 0.00119 0.43981 D13 1.25306 -0.00113 0.00000 0.00388 0.00389 1.25695 D14 -1.51507 -0.00099 0.00000 0.02042 0.02044 -1.49463 D15 -0.38490 -0.00103 0.00000 0.00400 0.00401 -0.38089 D16 -0.00073 0.00000 0.00000 0.00020 0.00020 -0.00052 D17 3.07235 0.00017 0.00000 0.00125 0.00124 3.07358 D18 -0.60071 -0.00009 0.00000 -0.01266 -0.01268 -0.61339 D19 1.13056 -0.00003 0.00000 -0.01655 -0.01656 1.11401 D20 0.69256 -0.00135 0.00000 -0.01792 -0.01794 0.67463 D21 1.51610 0.00100 0.00000 -0.02075 -0.02077 1.49534 D22 0.30421 0.00031 0.00000 0.01779 0.01778 0.32200 D23 2.91435 0.00005 0.00000 0.00388 0.00387 2.91822 D24 -1.63757 0.00011 0.00000 -0.00001 -0.00001 -1.63758 D25 -2.07557 -0.00121 0.00000 -0.00138 -0.00139 -2.07696 D26 -1.25203 0.00113 0.00000 -0.00421 -0.00422 -1.25625 D27 1.94222 0.00020 0.00000 0.01764 0.01764 1.95986 D28 -1.73083 -0.00006 0.00000 0.00373 0.00372 -1.72711 D29 0.00044 0.00000 0.00000 -0.00015 -0.00015 0.00029 D30 -0.43756 -0.00131 0.00000 -0.00152 -0.00154 -0.43909 D31 0.38598 0.00103 0.00000 -0.00435 -0.00437 0.38162 D32 -2.22940 -0.00092 0.00000 -0.01152 -0.01153 -2.24093 D33 2.02658 -0.00046 0.00000 -0.00567 -0.00567 2.02092 D34 -0.00056 0.00000 0.00000 0.00016 0.00016 -0.00040 D35 2.02655 -0.00046 0.00000 -0.00565 -0.00565 2.02089 D36 -0.00065 0.00000 0.00000 0.00020 0.00020 -0.00045 D37 -2.02779 0.00046 0.00000 0.00603 0.00603 -2.02176 D38 -0.00068 0.00000 0.00000 0.00024 0.00024 -0.00045 D39 -2.02788 0.00046 0.00000 0.00609 0.00609 -2.02179 D40 2.22816 0.00092 0.00000 0.01192 0.01192 2.24008 D41 -0.00089 0.00000 0.00000 0.00030 0.00030 -0.00058 D42 0.00044 0.00000 0.00000 -0.00016 -0.00015 0.00029 D43 1.63848 -0.00010 0.00000 -0.00029 -0.00029 1.63818 D44 -1.12969 0.00004 0.00000 0.01626 0.01627 -1.11342 D45 -0.38474 -0.00103 0.00000 0.00388 0.00390 -0.38085 D46 1.25330 -0.00114 0.00000 0.00375 0.00376 1.25705 D47 -1.51487 -0.00100 0.00000 0.02030 0.02032 -1.49455 D48 0.43880 0.00131 0.00000 0.00105 0.00106 0.43986 D49 2.07684 0.00121 0.00000 0.00091 0.00092 2.07776 D50 -0.69133 0.00135 0.00000 0.01746 0.01749 -0.67384 D51 1.73175 0.00005 0.00000 -0.00419 -0.00418 1.72758 D52 -2.91339 -0.00005 0.00000 -0.00433 -0.00432 -2.91771 D53 0.60163 0.00009 0.00000 0.01223 0.01225 0.61388 D54 -1.94143 -0.00021 0.00000 -0.01805 -0.01805 -1.95947 D55 -0.30339 -0.00031 0.00000 -0.01819 -0.01819 -0.32157 D56 -3.07155 -0.00017 0.00000 -0.00163 -0.00162 -3.07317 D57 0.00036 0.00000 0.00000 -0.00010 -0.00010 0.00026 D58 0.38584 0.00103 0.00000 -0.00425 -0.00426 0.38158 D59 -0.43766 -0.00131 0.00000 -0.00146 -0.00147 -0.43913 D60 -1.73115 -0.00005 0.00000 0.00398 0.00397 -1.72719 D61 1.94197 0.00021 0.00000 0.01784 0.01784 1.95981 D62 1.13043 -0.00003 0.00000 -0.01648 -0.01649 1.11394 D63 1.51591 0.00100 0.00000 -0.02063 -0.02065 1.49526 D64 0.69241 -0.00135 0.00000 -0.01784 -0.01786 0.67455 D65 -0.60108 -0.00009 0.00000 -0.01240 -0.01242 -0.61350 D66 3.07204 0.00017 0.00000 0.00146 0.00145 3.07350 D67 -1.63774 0.00011 0.00000 0.00008 0.00008 -1.63766 D68 -1.25227 0.00114 0.00000 -0.00407 -0.00408 -1.25635 D69 -2.07576 -0.00121 0.00000 -0.00128 -0.00129 -2.07705 D70 2.91393 0.00006 0.00000 0.00416 0.00415 2.91808 D71 0.30387 0.00031 0.00000 0.01802 0.01802 0.32189 Item Value Threshold Converged? Maximum Force 0.012503 0.000450 NO RMS Force 0.002970 0.000300 NO Maximum Displacement 0.060909 0.001800 NO RMS Displacement 0.017540 0.001200 NO Predicted change in Energy=-2.443381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086520 1.218216 0.176905 2 1 0 1.306314 2.145123 -0.345029 3 1 0 1.106263 1.298816 1.259965 4 6 0 1.417668 -0.000475 -0.412248 5 1 0 1.599265 -0.000777 -1.487365 6 6 0 1.085752 -1.218691 0.177425 7 1 0 1.305231 -2.145999 -0.343922 8 1 0 1.105046 -1.298692 1.260540 9 6 0 -1.086519 -1.218221 0.176867 10 1 0 -1.106273 -1.298859 1.259923 11 1 0 -1.306283 -2.145114 -0.345103 12 6 0 -1.417672 0.000479 -0.412264 13 1 0 -1.599313 0.000780 -1.487375 14 6 0 -1.085753 1.218709 0.177381 15 1 0 -1.105125 1.298774 1.260491 16 1 0 -1.305189 2.145994 -0.344030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086224 0.000000 3 H 1.086234 1.825448 0.000000 4 C 1.393545 2.149537 2.140426 0.000000 5 H 2.125711 2.448600 3.078931 1.090346 0.000000 6 C 2.436906 3.411283 2.740466 1.393532 2.125685 7 H 3.411310 4.291123 3.805101 2.149554 2.448652 8 H 2.740334 3.805026 2.597508 2.140401 3.078932 9 C 3.264708 4.160542 3.509539 2.846210 3.386041 10 H 3.509548 4.500828 3.412218 3.294273 4.068482 11 H 4.160527 5.023127 4.500809 3.467549 3.787500 12 C 2.846222 3.467581 3.294280 2.835341 3.202773 13 H 3.386100 3.787589 4.068527 3.202823 3.198578 14 C 2.172273 2.617850 2.446087 2.846259 3.386421 15 H 2.446212 3.018118 2.211388 3.294023 4.068571 16 H 2.617712 2.611503 3.017550 3.467843 3.788363 6 7 8 9 10 6 C 0.000000 7 H 1.086221 0.000000 8 H 1.086236 1.825459 0.000000 9 C 2.172270 2.617720 2.446176 0.000000 10 H 2.446058 3.017502 2.211319 1.086234 0.000000 11 H 2.617848 2.611514 3.018117 1.086223 1.825449 12 C 2.846268 3.467887 3.293968 1.393545 2.140434 13 H 3.386479 3.788471 4.068564 2.125705 3.078928 14 C 3.264407 4.160508 3.508581 2.436930 2.740523 15 H 3.508646 4.500046 3.410525 2.740410 2.597633 16 H 4.160482 5.023494 4.499970 3.411318 3.805160 11 12 13 14 15 11 H 0.000000 12 C 2.149532 0.000000 13 H 2.448573 1.090347 0.000000 14 C 3.411295 1.393534 2.125678 0.000000 15 H 3.805097 2.140412 3.078924 1.086238 0.000000 16 H 4.291108 2.149544 2.448610 1.086222 1.825457 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 -1.086522 -1.218212 0.177068 2 1 0 -1.306317 -2.145119 -0.344865 3 1 0 -1.106266 -1.298812 1.260128 4 6 0 -1.417670 0.000479 -0.412085 5 1 0 -1.599267 0.000781 -1.487202 6 6 0 -1.085753 1.218695 0.177588 7 1 0 -1.305232 2.146003 -0.343759 8 1 0 -1.105047 1.298696 1.260703 9 6 0 1.086517 1.218223 0.177030 10 1 0 1.106271 1.298861 1.260087 11 1 0 1.306282 2.145117 -0.344940 12 6 0 1.417670 -0.000477 -0.412101 13 1 0 1.599311 -0.000777 -1.487212 14 6 0 1.085751 -1.218707 0.177544 15 1 0 1.105122 -1.298771 1.260654 16 1 0 1.305186 -2.145991 -0.343866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4511058 3.6427229 2.3136033 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1102973371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758239. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542972433 A.U. after 12 cycles Convg = 0.2951D-08 -V/T = 2.0101 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 0.000422178 -0.000053193 -0.000343377 2 1 0.000626724 0.000469475 -0.000174448 3 1 0.000236195 0.000057448 0.000489169 4 6 0.001537970 0.000001472 0.000582494 5 1 -0.000021818 0.000000448 -0.000518513 6 6 0.000423795 0.000050230 -0.000347439 7 1 0.000625225 -0.000470516 -0.000175903 8 1 0.000239814 -0.000058465 0.000488155 9 6 -0.000423885 0.000054798 -0.000341817 10 1 -0.000236198 -0.000057226 0.000488975 11 1 -0.000628434 -0.000469818 -0.000173943 12 6 -0.001539641 -0.000002504 0.000578943 13 1 0.000025288 -0.000000834 -0.000519216 14 6 -0.000424181 -0.000049233 -0.000346379 15 1 -0.000235907 0.000057666 0.000488046 16 1 -0.000627125 0.000470252 -0.000174743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539641 RMS 0.000477061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000655740 RMS 0.000173329 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 --- -0.01562 0.00119 0.00459 0.00491 0.00638 Eigenvalues --- 0.01010 0.01162 0.01281 0.01441 0.01460 Eigenvalues --- 0.01482 0.01622 0.01645 0.01704 0.02329 Eigenvalues --- 0.02341 0.03282 0.04503 0.05583 0.06088 Eigenvalues --- 0.07565 0.07613 0.08221 0.08693 0.08837 Eigenvalues --- 0.09416 0.09541 0.09748 0.28348 0.28819 Eigenvalues --- 0.28949 0.29020 0.29439 0.30020 0.32361 Eigenvalues --- 0.33106 0.37139 0.37849 0.38501 0.38956 Eigenvalues --- 0.40710 0.53712 Eigenvectors required to have negative eigenvalues: R14 R4 R7 R16 R17 1 -0.33910 0.33909 0.22856 -0.22855 -0.22849 R6 D51 D6 D60 D28 1 0.22847 0.13348 -0.13346 0.13335 -0.13334 RFO step: Lambda0=2.221622192D-12 Lambda=-1.85497113D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00738427 RMS(Int)= 0.00002762 Iteration 2 RMS(Cart)= 0.00001929 RMS(Int)= 0.00001869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05267 0.00032 0.00000 0.00158 0.00153 2.05420 R2 2.05268 0.00029 0.00000 0.00142 0.00141 2.05409 R3 2.63342 0.00051 0.00000 0.00022 0.00022 2.63363 R4 4.10500 0.00027 0.00000 0.04547 0.04547 4.15047 R5 4.62267 0.00032 0.00000 0.02938 0.02937 4.65205 R6 4.94676 0.00050 0.00000 0.05026 0.05029 4.99705 R7 4.94702 0.00050 0.00000 0.04999 0.05001 4.99703 R8 4.62243 0.00032 0.00000 0.02966 0.02966 4.65209 R9 2.06046 0.00051 0.00000 0.00173 0.00173 2.06219 R10 2.63339 0.00051 0.00000 0.00024 0.00024 2.63363 R11 5.35802 0.00066 0.00000 0.03201 0.03201 5.39003 R12 2.05266 0.00032 0.00000 0.00159 0.00154 2.05420 R13 2.05269 0.00029 0.00000 0.00141 0.00140 2.05409 R14 4.10500 0.00027 0.00000 0.04547 0.04547 4.15047 R15 4.62238 0.00032 0.00000 0.02971 0.02971 4.65209 R16 4.94701 0.00050 0.00000 0.04999 0.05001 4.99703 R17 4.94677 0.00050 0.00000 0.05025 0.05028 4.99705 R18 4.62260 0.00032 0.00000 0.02943 0.02942 4.65203 R19 2.05268 0.00029 0.00000 0.00141 0.00140 2.05409 R20 2.05266 0.00032 0.00000 0.00158 0.00153 2.05420 R21 2.63342 0.00050 0.00000 0.00022 0.00022 2.63363 R22 2.06046 0.00051 0.00000 0.00173 0.00173 2.06219 R23 2.63340 0.00051 0.00000 0.00024 0.00024 2.63364 R24 2.05269 0.00029 0.00000 0.00141 0.00140 2.05409 R25 2.05266 0.00032 0.00000 0.00158 0.00154 2.05420 A1 1.99556 -0.00005 0.00000 0.00073 0.00072 1.99628 A2 2.08867 0.00002 0.00000 0.00044 0.00045 2.08912 A3 1.94554 0.00002 0.00000 0.00288 0.00288 1.94842 A4 1.35596 0.00002 0.00000 0.00911 0.00909 1.36505 A5 2.07386 0.00001 0.00000 0.00116 0.00114 2.07500 A6 1.12871 -0.00006 0.00000 -0.00368 -0.00369 1.12502 A7 1.76067 -0.00004 0.00000 -0.00763 -0.00764 1.75303 A8 1.81102 0.00003 0.00000 -0.00268 -0.00268 1.80835 A9 2.01415 0.00004 0.00000 -0.00365 -0.00364 2.01052 A10 2.02966 0.00005 0.00000 -0.00430 -0.00429 2.02537 A11 0.73459 0.00003 0.00000 -0.00605 -0.00603 0.72857 A12 2.04506 -0.00003 0.00000 -0.00058 -0.00060 2.04447 A13 2.12823 0.00004 0.00000 0.00418 0.00418 2.13241 A14 1.33057 -0.00003 0.00000 0.00268 0.00267 1.33324 A15 2.04504 -0.00003 0.00000 -0.00056 -0.00058 2.04446 A16 1.73812 0.00000 0.00000 0.00341 0.00342 1.74154 A17 1.33061 -0.00003 0.00000 0.00262 0.00262 1.33323 A18 2.08872 0.00002 0.00000 0.00037 0.00037 2.08909 A19 2.07383 0.00001 0.00000 0.00121 0.00120 2.07503 A20 1.81098 0.00003 0.00000 -0.00262 -0.00262 1.80837 A21 2.01458 0.00004 0.00000 -0.00412 -0.00411 2.01048 A22 2.02923 0.00005 0.00000 -0.00379 -0.00379 2.02544 A23 1.99558 -0.00005 0.00000 0.00071 0.00070 1.99628 A24 1.94497 0.00002 0.00000 0.00353 0.00353 1.94849 A25 1.35586 0.00002 0.00000 0.00923 0.00920 1.36506 A26 1.12877 -0.00006 0.00000 -0.00378 -0.00378 1.12499 A27 1.76114 -0.00004 0.00000 -0.00820 -0.00820 1.75294 A28 0.73458 0.00003 0.00000 -0.00604 -0.00601 0.72857 A29 1.81103 0.00003 0.00000 -0.00269 -0.00268 1.80835 A30 0.73460 0.00003 0.00000 -0.00605 -0.00603 0.72857 A31 1.76060 -0.00004 0.00000 -0.00757 -0.00758 1.75302 A32 1.35597 0.00002 0.00000 0.00911 0.00908 1.36505 A33 2.02970 0.00005 0.00000 -0.00434 -0.00433 2.02537 A34 1.12867 -0.00006 0.00000 -0.00365 -0.00366 1.12502 A35 1.94558 0.00002 0.00000 0.00284 0.00284 1.94842 A36 2.01413 0.00004 0.00000 -0.00362 -0.00361 2.01052 A37 1.99556 -0.00005 0.00000 0.00073 0.00072 1.99628 A38 2.07387 0.00001 0.00000 0.00114 0.00113 2.07500 A39 2.08866 0.00002 0.00000 0.00045 0.00046 2.08912 A40 1.33056 -0.00003 0.00000 0.00268 0.00268 1.33324 A41 1.73817 0.00000 0.00000 0.00336 0.00337 1.74154 A42 1.33060 -0.00003 0.00000 0.00263 0.00263 1.33323 A43 2.04505 -0.00003 0.00000 -0.00057 -0.00059 2.04446 A44 2.12826 0.00004 0.00000 0.00414 0.00415 2.13241 A45 2.04503 -0.00003 0.00000 -0.00055 -0.00057 2.04446 A46 1.81099 0.00003 0.00000 -0.00263 -0.00262 1.80837 A47 0.73458 0.00003 0.00000 -0.00604 -0.00601 0.72857 A48 2.02926 0.00005 0.00000 -0.00382 -0.00382 2.02544 A49 1.76114 -0.00004 0.00000 -0.00819 -0.00819 1.75295 A50 1.35584 0.00002 0.00000 0.00924 0.00921 1.36505 A51 2.01456 0.00004 0.00000 -0.00410 -0.00408 2.01048 A52 1.12881 -0.00006 0.00000 -0.00381 -0.00381 1.12500 A53 1.94499 0.00002 0.00000 0.00350 0.00350 1.94849 A54 2.07385 0.00001 0.00000 0.00120 0.00118 2.07503 A55 2.08870 0.00002 0.00000 0.00039 0.00039 2.08909 A56 1.99557 -0.00005 0.00000 0.00072 0.00071 1.99628 D1 -0.32166 -0.00008 0.00000 0.00111 0.00111 -0.32055 D2 -3.07323 0.00000 0.00000 -0.00745 -0.00746 -3.08070 D3 -1.95950 -0.00008 0.00000 -0.00425 -0.00426 -1.96375 D4 -2.91777 -0.00002 0.00000 -0.00379 -0.00378 -2.92155 D5 0.61383 0.00007 0.00000 -0.01235 -0.01235 0.60148 D6 1.72757 -0.00002 0.00000 -0.00915 -0.00914 1.71843 D7 1.63810 -0.00001 0.00000 0.00507 0.00508 1.64318 D8 -1.11348 0.00008 0.00000 -0.00349 -0.00349 -1.11697 D9 0.00026 0.00000 0.00000 -0.00029 -0.00029 -0.00003 D10 2.07765 0.00003 0.00000 0.00179 0.00181 2.07946 D11 -0.67393 0.00012 0.00000 -0.00677 -0.00676 -0.68069 D12 0.43981 0.00004 0.00000 -0.00357 -0.00355 0.43625 D13 1.25695 -0.00002 0.00000 0.01029 0.01026 1.26720 D14 -1.49463 0.00006 0.00000 0.00173 0.00168 -1.49295 D15 -0.38089 -0.00002 0.00000 0.00494 0.00489 -0.37600 D16 -0.00052 0.00000 0.00000 0.00058 0.00058 0.00006 D17 3.07358 0.00000 0.00000 0.00707 0.00709 3.08067 D18 -0.61339 -0.00007 0.00000 0.01188 0.01188 -0.60151 D19 1.11401 -0.00008 0.00000 0.00292 0.00292 1.11693 D20 0.67463 -0.00012 0.00000 0.00600 0.00599 0.68062 D21 1.49534 -0.00007 0.00000 -0.00251 -0.00245 1.49288 D22 0.32200 0.00008 0.00000 -0.00148 -0.00148 0.32052 D23 2.91822 0.00002 0.00000 0.00332 0.00331 2.92152 D24 -1.63758 0.00001 0.00000 -0.00564 -0.00565 -1.64322 D25 -2.07696 -0.00004 0.00000 -0.00256 -0.00258 -2.07953 D26 -1.25625 0.00002 0.00000 -0.01106 -0.01102 -1.26727 D27 1.95986 0.00008 0.00000 0.00384 0.00385 1.96371 D28 -1.72711 0.00001 0.00000 0.00865 0.00864 -1.71847 D29 0.00029 0.00000 0.00000 -0.00031 -0.00031 -0.00003 D30 -0.43909 -0.00004 0.00000 0.00277 0.00276 -0.43633 D31 0.38162 0.00001 0.00000 -0.00574 -0.00569 0.37593 D32 -2.24093 -0.00007 0.00000 -0.00162 -0.00164 -2.24256 D33 2.02092 -0.00003 0.00000 -0.00058 -0.00059 2.02033 D34 -0.00040 0.00000 0.00000 0.00044 0.00045 0.00004 D35 2.02089 -0.00003 0.00000 -0.00056 -0.00057 2.02033 D36 -0.00045 0.00000 0.00000 0.00048 0.00048 0.00004 D37 -2.02176 0.00004 0.00000 0.00150 0.00151 -2.02025 D38 -0.00045 0.00000 0.00000 0.00049 0.00049 0.00004 D39 -2.02179 0.00004 0.00000 0.00153 0.00154 -2.02025 D40 2.24008 0.00007 0.00000 0.00255 0.00257 2.24265 D41 -0.00058 0.00000 0.00000 0.00064 0.00064 0.00005 D42 0.00029 0.00000 0.00000 -0.00031 -0.00031 -0.00003 D43 1.63818 -0.00001 0.00000 0.00499 0.00499 1.64318 D44 -1.11342 0.00008 0.00000 -0.00355 -0.00355 -1.11697 D45 -0.38085 -0.00002 0.00000 0.00489 0.00485 -0.37600 D46 1.25705 -0.00002 0.00000 0.01019 0.01015 1.26721 D47 -1.49455 0.00006 0.00000 0.00166 0.00161 -1.49294 D48 0.43986 0.00004 0.00000 -0.00362 -0.00360 0.43626 D49 2.07776 0.00003 0.00000 0.00168 0.00170 2.07946 D50 -0.67384 0.00012 0.00000 -0.00686 -0.00685 -0.68069 D51 1.72758 -0.00002 0.00000 -0.00916 -0.00915 1.71843 D52 -2.91771 -0.00002 0.00000 -0.00386 -0.00384 -2.92155 D53 0.61388 0.00006 0.00000 -0.01239 -0.01239 0.60148 D54 -1.95947 -0.00008 0.00000 -0.00427 -0.00428 -1.96375 D55 -0.32157 -0.00009 0.00000 0.00103 0.00103 -0.32055 D56 -3.07317 0.00000 0.00000 -0.00751 -0.00752 -3.08069 D57 0.00026 0.00000 0.00000 -0.00029 -0.00029 -0.00003 D58 0.38158 0.00001 0.00000 -0.00570 -0.00565 0.37592 D59 -0.43913 -0.00004 0.00000 0.00280 0.00279 -0.43634 D60 -1.72719 0.00002 0.00000 0.00872 0.00871 -1.71848 D61 1.95981 0.00008 0.00000 0.00388 0.00390 1.96371 D62 1.11394 -0.00008 0.00000 0.00298 0.00298 1.11692 D63 1.49526 -0.00007 0.00000 -0.00243 -0.00238 1.49288 D64 0.67455 -0.00012 0.00000 0.00607 0.00606 0.68062 D65 -0.61350 -0.00007 0.00000 0.01198 0.01198 -0.60153 D66 3.07350 0.00000 0.00000 0.00715 0.00716 3.08066 D67 -1.63766 0.00001 0.00000 -0.00556 -0.00556 -1.64323 D68 -1.25635 0.00002 0.00000 -0.01097 -0.01093 -1.26728 D69 -2.07705 -0.00004 0.00000 -0.00246 -0.00248 -2.07953 D70 2.91808 0.00002 0.00000 0.00345 0.00343 2.92151 D71 0.32189 0.00008 0.00000 -0.00138 -0.00138 0.32051 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.032480 0.001800 NO RMS Displacement 0.007388 0.001200 NO Predicted change in Energy=-9.479031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098518 1.219653 0.176692 2 1 0 1.323477 2.146677 -0.344523 3 1 0 1.111012 1.299956 1.260628 4 6 0 1.426142 -0.000402 -0.411878 5 1 0 1.611579 -0.000439 -1.487268 6 6 0 1.097803 -1.220288 0.176644 7 1 0 1.322203 -2.147408 -0.344644 8 1 0 1.110267 -1.300679 1.260572 9 6 0 -1.098529 -1.219645 0.176668 10 1 0 -1.111052 -1.299942 1.260603 11 1 0 -1.323471 -2.146672 -0.344549 12 6 0 -1.426139 0.000407 -0.411916 13 1 0 -1.611550 0.000438 -1.487311 14 6 0 -1.097815 1.220298 0.176606 15 1 0 -1.110319 1.300698 1.260534 16 1 0 -1.322196 2.147414 -0.344697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087035 0.000000 3 H 1.086978 1.827180 0.000000 4 C 1.393659 2.150587 2.141848 0.000000 5 H 2.126175 2.449280 3.080994 1.091261 0.000000 6 C 2.439941 3.414527 2.743506 1.393659 2.126171 7 H 3.414516 4.294084 3.808650 2.150571 2.449245 8 H 2.743539 3.808681 2.600636 2.141865 3.081000 9 C 3.282863 4.179698 3.522134 2.864770 3.405853 10 H 3.522133 4.514703 3.420093 3.305049 4.080714 11 H 4.179697 5.043726 4.514703 3.488750 3.811383 12 C 2.864772 3.488755 3.305052 2.852282 3.222440 13 H 3.405857 3.811390 4.080718 3.222442 3.223129 14 C 2.196333 2.644317 2.461781 2.864748 3.405803 15 H 2.461756 3.035664 2.221331 3.305066 4.080699 16 H 2.644323 2.645674 3.035746 3.488695 3.811270 6 7 8 9 10 6 C 0.000000 7 H 1.087036 0.000000 8 H 1.086976 1.827179 0.000000 9 C 2.196332 2.644325 2.461746 0.000000 10 H 2.461778 3.035745 2.221319 1.086977 0.000000 11 H 2.644313 2.645674 3.035654 1.087035 1.827180 12 C 2.864748 3.488699 3.305057 1.393659 2.141847 13 H 3.405805 3.811277 4.080693 2.126175 3.080993 14 C 3.282864 4.179669 3.522206 2.439943 2.743508 15 H 3.522214 4.514775 3.420259 2.743543 2.600640 16 H 4.179665 5.043643 4.514766 3.414518 3.808652 11 12 13 14 15 11 H 0.000000 12 C 2.150587 0.000000 13 H 2.449280 1.091261 0.000000 14 C 3.414529 1.393660 2.126171 0.000000 15 H 3.808685 2.141865 3.081000 1.086977 0.000000 16 H 4.294085 2.150572 2.449245 1.087036 1.827179 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 -1.098195 -1.219943 0.176991 2 1 0 -1.322906 -2.147027 -0.344224 3 1 0 -1.110667 -1.300250 1.260927 4 6 0 -1.426146 0.000024 -0.411579 5 1 0 -1.611583 0.000011 -1.486969 6 6 0 -1.098133 1.219998 0.176943 7 1 0 -1.322782 2.147057 -0.344345 8 1 0 -1.110619 1.300386 1.260871 9 6 0 1.098199 1.219943 0.176967 10 1 0 1.110700 1.300244 1.260902 11 1 0 1.322892 2.147030 -0.344250 12 6 0 1.426136 -0.000021 -0.411617 13 1 0 1.611546 -0.000002 -1.487012 14 6 0 1.098138 -1.220000 0.176905 15 1 0 1.110664 -1.300397 1.260833 16 1 0 1.322767 -2.147056 -0.344398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430304 3.5875874 2.2888410 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3760699590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758239. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543084896 A.U. after 10 cycles Convg = 0.7853D-08 -V/T = 2.0102 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 0.000249944 -0.000092847 -0.000021031 2 1 0.000099816 -0.000021422 0.000012945 3 1 0.000052253 -0.000003422 -0.000061669 4 6 0.000185144 0.000000754 0.000054193 5 1 -0.000019912 0.000000261 0.000085388 6 6 0.000250581 0.000089254 -0.000022715 7 1 0.000099556 0.000020861 0.000014288 8 1 0.000053481 0.000004970 -0.000061250 9 6 -0.000250203 0.000092992 -0.000021231 10 1 -0.000052278 0.000003334 -0.000061352 11 1 -0.000100060 0.000021458 0.000012962 12 6 -0.000185050 -0.000000220 0.000053810 13 1 0.000020188 -0.000000298 0.000085404 14 6 -0.000250737 -0.000089882 -0.000022404 15 1 -0.000052838 -0.000004914 -0.000061653 16 1 -0.000099885 -0.000020878 0.000014315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250737 RMS 0.000096221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127157 RMS 0.000038048 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01562 0.00119 0.00379 0.00491 0.00631 Eigenvalues --- 0.01010 0.01162 0.01257 0.01441 0.01460 Eigenvalues --- 0.01482 0.01622 0.01645 0.01657 0.02296 Eigenvalues --- 0.02329 0.03282 0.04503 0.05584 0.06087 Eigenvalues --- 0.07565 0.07613 0.08221 0.08692 0.08837 Eigenvalues --- 0.09417 0.09541 0.09747 0.28346 0.28817 Eigenvalues --- 0.28947 0.29018 0.29429 0.30018 0.32358 Eigenvalues --- 0.33103 0.37138 0.37844 0.38502 0.38954 Eigenvalues --- 0.40708 0.53670 Eigenvectors required to have negative eigenvalues: R14 R4 R7 R16 R17 1 -0.33917 0.33916 0.22902 -0.22901 -0.22894 R6 D51 D6 D60 D28 1 0.22892 0.13354 -0.13352 0.13343 -0.13342 RFO step: Lambda0=2.560885531D-14 Lambda=-1.53790688D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246754 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05420 -0.00004 0.00000 -0.00010 -0.00010 2.05410 R2 2.05409 -0.00007 0.00000 -0.00022 -0.00023 2.05386 R3 2.63363 -0.00013 0.00000 -0.00077 -0.00077 2.63286 R4 4.15047 0.00012 0.00000 0.01856 0.01856 4.16903 R5 4.65205 0.00006 0.00000 0.01196 0.01196 4.66400 R6 4.99705 0.00009 0.00000 0.01754 0.01754 5.01459 R7 4.99703 0.00009 0.00000 0.01763 0.01764 5.01467 R8 4.65209 0.00005 0.00000 0.01181 0.01181 4.66390 R9 2.06219 -0.00009 0.00000 -0.00021 -0.00021 2.06198 R10 2.63363 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R11 5.39003 0.00013 0.00000 0.00838 0.00838 5.39841 R12 2.05420 -0.00004 0.00000 -0.00010 -0.00011 2.05409 R13 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R14 4.15047 0.00012 0.00000 0.01856 0.01856 4.16903 R15 4.65209 0.00005 0.00000 0.01182 0.01182 4.66390 R16 4.99703 0.00009 0.00000 0.01764 0.01764 5.01467 R17 4.99705 0.00009 0.00000 0.01753 0.01754 5.01459 R18 4.65203 0.00006 0.00000 0.01197 0.01197 4.66400 R19 2.05409 -0.00007 0.00000 -0.00022 -0.00023 2.05386 R20 2.05420 -0.00004 0.00000 -0.00010 -0.00010 2.05410 R21 2.63363 -0.00013 0.00000 -0.00077 -0.00077 2.63286 R22 2.06219 -0.00009 0.00000 -0.00021 -0.00021 2.06198 R23 2.63364 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R24 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R25 2.05420 -0.00004 0.00000 -0.00010 -0.00011 2.05409 A1 1.99628 0.00001 0.00000 0.00080 0.00079 1.99707 A2 2.08912 -0.00001 0.00000 0.00045 0.00045 2.08957 A3 1.94842 0.00000 0.00000 0.00020 0.00020 1.94862 A4 1.36505 0.00002 0.00000 0.00201 0.00201 1.36706 A5 2.07500 0.00000 0.00000 0.00087 0.00087 2.07587 A6 1.12502 0.00001 0.00000 -0.00128 -0.00128 1.12374 A7 1.75303 -0.00001 0.00000 -0.00303 -0.00303 1.75000 A8 1.80835 0.00001 0.00000 -0.00190 -0.00189 1.80645 A9 2.01052 0.00000 0.00000 -0.00236 -0.00236 2.00816 A10 2.02537 0.00000 0.00000 -0.00245 -0.00245 2.02292 A11 0.72857 -0.00003 0.00000 -0.00230 -0.00230 0.72627 A12 2.04447 0.00001 0.00000 0.00009 0.00009 2.04455 A13 2.13241 -0.00002 0.00000 0.00157 0.00157 2.13398 A14 1.33324 -0.00001 0.00000 0.00190 0.00190 1.33514 A15 2.04446 0.00001 0.00000 0.00010 0.00010 2.04455 A16 1.74154 0.00001 0.00000 0.00096 0.00096 1.74250 A17 1.33323 -0.00001 0.00000 0.00194 0.00194 1.33516 A18 2.08909 -0.00001 0.00000 0.00051 0.00051 2.08960 A19 2.07503 -0.00001 0.00000 0.00081 0.00081 2.07584 A20 1.80837 0.00001 0.00000 -0.00194 -0.00194 1.80643 A21 2.01048 0.00000 0.00000 -0.00219 -0.00219 2.00829 A22 2.02544 0.00000 0.00000 -0.00267 -0.00267 2.02276 A23 1.99628 0.00001 0.00000 0.00080 0.00080 1.99708 A24 1.94849 0.00000 0.00000 -0.00007 -0.00007 1.94842 A25 1.36506 0.00002 0.00000 0.00197 0.00196 1.36702 A26 1.12499 0.00001 0.00000 -0.00121 -0.00121 1.12378 A27 1.75294 -0.00001 0.00000 -0.00276 -0.00276 1.75018 A28 0.72857 -0.00003 0.00000 -0.00231 -0.00230 0.72627 A29 1.80835 0.00001 0.00000 -0.00190 -0.00190 1.80645 A30 0.72857 -0.00003 0.00000 -0.00230 -0.00230 0.72627 A31 1.75302 -0.00001 0.00000 -0.00303 -0.00303 1.74999 A32 1.36505 0.00002 0.00000 0.00201 0.00201 1.36706 A33 2.02537 0.00000 0.00000 -0.00245 -0.00245 2.02292 A34 1.12502 0.00001 0.00000 -0.00128 -0.00128 1.12374 A35 1.94842 0.00000 0.00000 0.00020 0.00020 1.94862 A36 2.01052 0.00000 0.00000 -0.00236 -0.00236 2.00816 A37 1.99628 0.00001 0.00000 0.00079 0.00079 1.99707 A38 2.07500 0.00000 0.00000 0.00087 0.00087 2.07587 A39 2.08912 -0.00001 0.00000 0.00045 0.00045 2.08957 A40 1.33324 -0.00001 0.00000 0.00190 0.00190 1.33514 A41 1.74154 0.00001 0.00000 0.00096 0.00096 1.74250 A42 1.33323 -0.00001 0.00000 0.00194 0.00194 1.33516 A43 2.04446 0.00001 0.00000 0.00009 0.00009 2.04455 A44 2.13241 -0.00002 0.00000 0.00157 0.00157 2.13398 A45 2.04446 0.00001 0.00000 0.00010 0.00010 2.04455 A46 1.80837 0.00001 0.00000 -0.00194 -0.00194 1.80643 A47 0.72857 -0.00003 0.00000 -0.00231 -0.00230 0.72626 A48 2.02544 0.00000 0.00000 -0.00268 -0.00267 2.02276 A49 1.75295 -0.00001 0.00000 -0.00276 -0.00277 1.75018 A50 1.36505 0.00002 0.00000 0.00197 0.00197 1.36702 A51 2.01048 0.00000 0.00000 -0.00219 -0.00219 2.00829 A52 1.12500 0.00001 0.00000 -0.00122 -0.00122 1.12378 A53 1.94849 0.00000 0.00000 -0.00007 -0.00007 1.94842 A54 2.07503 -0.00001 0.00000 0.00082 0.00081 2.07584 A55 2.08909 -0.00001 0.00000 0.00051 0.00051 2.08960 A56 1.99628 0.00001 0.00000 0.00080 0.00080 1.99708 D1 -0.32055 -0.00001 0.00000 0.00275 0.00275 -0.31780 D2 -3.08070 0.00001 0.00000 -0.00247 -0.00247 -3.08317 D3 -1.96375 -0.00001 0.00000 0.00073 0.00073 -1.96303 D4 -2.92155 0.00000 0.00000 -0.00178 -0.00178 -2.92333 D5 0.60148 0.00001 0.00000 -0.00700 -0.00700 0.59448 D6 1.71843 -0.00001 0.00000 -0.00380 -0.00380 1.71463 D7 1.64318 0.00000 0.00000 0.00214 0.00214 1.64531 D8 -1.11697 0.00002 0.00000 -0.00308 -0.00308 -1.12006 D9 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00009 D10 2.07946 -0.00002 0.00000 0.00049 0.00050 2.07996 D11 -0.68069 0.00000 0.00000 -0.00473 -0.00473 -0.68542 D12 0.43625 -0.00002 0.00000 -0.00153 -0.00153 0.43473 D13 1.26720 0.00002 0.00000 0.00408 0.00408 1.27128 D14 -1.49295 0.00003 0.00000 -0.00114 -0.00115 -1.49410 D15 -0.37600 0.00001 0.00000 0.00206 0.00205 -0.37395 D16 0.00006 0.00000 0.00000 -0.00023 -0.00023 -0.00018 D17 3.08067 -0.00001 0.00000 0.00260 0.00260 3.08327 D18 -0.60151 -0.00001 0.00000 0.00715 0.00715 -0.59436 D19 1.11693 -0.00002 0.00000 0.00329 0.00329 1.12022 D20 0.68062 0.00000 0.00000 0.00502 0.00502 0.68564 D21 1.49288 -0.00003 0.00000 0.00142 0.00143 1.49431 D22 0.32052 0.00001 0.00000 -0.00262 -0.00262 0.31790 D23 2.92152 0.00001 0.00000 0.00193 0.00193 2.92345 D24 -1.64322 0.00000 0.00000 -0.00193 -0.00193 -1.64515 D25 -2.07953 0.00002 0.00000 -0.00020 -0.00020 -2.07973 D26 -1.26727 -0.00002 0.00000 -0.00379 -0.00379 -1.27106 D27 1.96371 0.00001 0.00000 -0.00058 -0.00058 1.96314 D28 -1.71847 0.00001 0.00000 0.00397 0.00397 -1.71449 D29 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00009 D30 -0.43633 0.00002 0.00000 0.00184 0.00184 -0.43449 D31 0.37593 -0.00001 0.00000 -0.00175 -0.00174 0.37418 D32 -2.24256 0.00001 0.00000 -0.00005 -0.00005 -2.24262 D33 2.02033 0.00000 0.00000 -0.00011 -0.00011 2.02022 D34 0.00004 0.00000 0.00000 -0.00018 -0.00018 -0.00014 D35 2.02033 0.00000 0.00000 -0.00011 -0.00011 2.02022 D36 0.00004 0.00000 0.00000 -0.00017 -0.00017 -0.00013 D37 -2.02025 0.00000 0.00000 -0.00024 -0.00024 -2.02049 D38 0.00004 0.00000 0.00000 -0.00018 -0.00018 -0.00014 D39 -2.02025 0.00000 0.00000 -0.00024 -0.00024 -2.02049 D40 2.24265 -0.00001 0.00000 -0.00031 -0.00031 2.24235 D41 0.00005 0.00000 0.00000 -0.00023 -0.00023 -0.00018 D42 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00009 D43 1.64318 0.00000 0.00000 0.00213 0.00214 1.64531 D44 -1.11697 0.00002 0.00000 -0.00309 -0.00309 -1.12006 D45 -0.37600 0.00001 0.00000 0.00206 0.00205 -0.37395 D46 1.26721 0.00002 0.00000 0.00408 0.00407 1.27128 D47 -1.49294 0.00003 0.00000 -0.00114 -0.00115 -1.49410 D48 0.43626 -0.00002 0.00000 -0.00153 -0.00153 0.43473 D49 2.07946 -0.00002 0.00000 0.00049 0.00049 2.07995 D50 -0.68069 0.00000 0.00000 -0.00473 -0.00473 -0.68542 D51 1.71843 -0.00001 0.00000 -0.00380 -0.00380 1.71463 D52 -2.92155 0.00000 0.00000 -0.00178 -0.00178 -2.92333 D53 0.60148 0.00001 0.00000 -0.00700 -0.00700 0.59448 D54 -1.96375 -0.00001 0.00000 0.00072 0.00072 -1.96303 D55 -0.32055 -0.00001 0.00000 0.00275 0.00275 -0.31780 D56 -3.08069 0.00001 0.00000 -0.00247 -0.00248 -3.08317 D57 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00009 D58 0.37592 -0.00001 0.00000 -0.00175 -0.00174 0.37418 D59 -0.43634 0.00002 0.00000 0.00184 0.00184 -0.43449 D60 -1.71848 0.00001 0.00000 0.00398 0.00398 -1.71450 D61 1.96371 0.00001 0.00000 -0.00057 -0.00057 1.96314 D62 1.11692 -0.00002 0.00000 0.00329 0.00330 1.12022 D63 1.49288 -0.00003 0.00000 0.00143 0.00144 1.49431 D64 0.68062 0.00000 0.00000 0.00502 0.00502 0.68564 D65 -0.60153 -0.00001 0.00000 0.00716 0.00716 -0.59436 D66 3.08066 -0.00001 0.00000 0.00261 0.00261 3.08327 D67 -1.64323 0.00000 0.00000 -0.00192 -0.00193 -1.64515 D68 -1.26728 -0.00002 0.00000 -0.00379 -0.00378 -1.27106 D69 -2.07953 0.00002 0.00000 -0.00019 -0.00020 -2.07973 D70 2.92151 0.00001 0.00000 0.00194 0.00194 2.92345 D71 0.32051 0.00001 0.00000 -0.00261 -0.00261 0.31790 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010111 0.001800 NO RMS Displacement 0.002468 0.001200 NO Predicted change in Energy=-7.715242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103433 1.219841 0.176601 2 1 0 1.328755 2.146649 -0.344728 3 1 0 1.113222 1.300067 1.260449 4 6 0 1.428360 -0.000438 -0.412032 5 1 0 1.614815 -0.000572 -1.487134 6 6 0 1.102709 -1.220436 0.176777 7 1 0 1.327549 -2.147474 -0.344351 8 1 0 1.112347 -1.300451 1.260642 9 6 0 -1.103446 -1.219832 0.176578 10 1 0 -1.113265 -1.300052 1.260426 11 1 0 -1.328752 -2.146643 -0.344753 12 6 0 -1.428356 0.000444 -0.412072 13 1 0 -1.614780 0.000570 -1.487180 14 6 0 -1.102722 1.220445 0.176738 15 1 0 -1.112391 1.300466 1.260603 16 1 0 -1.327547 2.147479 -0.344402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086981 0.000000 3 H 1.086857 1.827499 0.000000 4 C 1.393251 2.150450 2.141920 0.000000 5 H 2.125778 2.448975 3.080985 1.091151 0.000000 6 C 2.440278 3.414722 2.743610 1.393248 2.125775 7 H 3.414737 4.294123 3.808787 2.150466 2.449013 8 H 2.743555 3.808746 2.600518 2.141900 3.080979 9 C 3.289729 4.185756 3.526796 2.871136 3.412253 10 H 3.526796 4.518819 3.423137 3.308469 4.084135 11 H 4.185756 5.049227 4.518819 3.494623 3.817754 12 C 2.871136 3.494623 3.308470 2.856716 3.227483 13 H 3.412253 3.817754 4.084135 3.227483 3.229595 14 C 2.206155 2.653650 2.468031 2.871164 3.412383 15 H 2.468084 3.041761 2.225614 3.308395 4.084166 16 H 2.653606 2.656302 3.041547 3.494731 3.818043 6 7 8 9 10 6 C 0.000000 7 H 1.086980 0.000000 8 H 1.086858 1.827502 0.000000 9 C 2.206155 2.653605 2.468083 0.000000 10 H 2.468031 3.041547 2.225613 1.086857 0.000000 11 H 2.653650 2.656301 3.041760 1.086981 1.827498 12 C 2.871164 3.494732 3.308394 1.393251 2.141920 13 H 3.412383 3.818043 4.084165 2.125778 3.080985 14 C 3.289655 4.185765 3.526513 2.440277 2.743610 15 H 3.526514 4.518570 3.422606 2.743555 2.600519 16 H 4.185765 5.049372 4.518570 3.414737 3.808787 11 12 13 14 15 11 H 0.000000 12 C 2.150450 0.000000 13 H 2.448974 1.091151 0.000000 14 C 3.414722 1.393248 2.125775 0.000000 15 H 3.808746 2.141900 3.080979 1.086858 0.000000 16 H 4.294122 2.150466 2.449012 1.086980 1.827502 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 -1.103138 -1.220107 0.176925 2 1 0 -1.328232 -2.146970 -0.344405 3 1 0 -1.112908 -1.300336 1.260773 4 6 0 -1.428364 0.000092 -0.411708 5 1 0 -1.614819 0.000180 -1.486810 6 6 0 -1.103012 1.220170 0.177100 7 1 0 -1.328079 2.147153 -0.344028 8 1 0 -1.112670 1.300182 1.260966 9 6 0 1.103143 1.220106 0.176901 10 1 0 1.112943 1.300329 1.260749 11 1 0 1.328223 2.146972 -0.344430 12 6 0 1.428352 -0.000090 -0.411748 13 1 0 1.614776 -0.000171 -1.486856 14 6 0 1.103017 -1.220171 0.177062 15 1 0 1.112706 -1.300190 1.260927 16 1 0 1.328069 -2.147150 -0.344079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422002 3.5680902 2.2807098 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1566873771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758239. SCF Done: E(RB3LYP) = -234.543093037 A.U. after 8 cycles Convg = 0.7473D-08 -V/T = 2.0102 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 0.000010777 -0.000007823 0.000010005 2 1 0.000008578 -0.000001774 0.000000164 3 1 0.000006411 -0.000001986 -0.000008431 4 6 0.000015805 -0.000000030 -0.000018194 5 1 -0.000002328 -0.000000024 0.000016573 6 6 0.000010374 0.000009157 0.000009313 7 1 0.000008744 0.000002389 -0.000001047 8 1 0.000006138 0.000000381 -0.000008382 9 6 -0.000010777 0.000007733 0.000009967 10 1 -0.000006433 0.000002015 -0.000008396 11 1 -0.000008577 0.000001749 0.000000178 12 6 -0.000015806 0.000000003 -0.000018253 13 1 0.000002316 0.000000033 0.000016591 14 6 -0.000010379 -0.000009111 0.000009421 15 1 -0.000006092 -0.000000400 -0.000008443 16 1 -0.000008750 -0.000002312 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018253 RMS 0.000008664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016741 RMS 0.000003606 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01562 0.00119 0.00364 0.00491 0.00630 Eigenvalues --- 0.01010 0.01162 0.01254 0.01441 0.01460 Eigenvalues --- 0.01482 0.01622 0.01645 0.01655 0.02302 Eigenvalues --- 0.02329 0.03282 0.04503 0.05584 0.06087 Eigenvalues --- 0.07565 0.07613 0.08220 0.08692 0.08837 Eigenvalues --- 0.09416 0.09542 0.09745 0.28345 0.28816 Eigenvalues --- 0.28946 0.29010 0.29414 0.30017 0.32357 Eigenvalues --- 0.33102 0.37138 0.37832 0.38502 0.38954 Eigenvalues --- 0.40707 0.53640 Eigenvectors required to have negative eigenvalues: R14 R4 R7 R16 R17 1 -0.33909 0.33909 0.22915 -0.22914 -0.22908 R6 D51 D6 D60 D28 1 0.22906 0.13363 -0.13361 0.13351 -0.13351 RFO step: Lambda0=4.562322742D-16 Lambda=-7.22116807D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022086 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R2 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R3 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R4 4.16903 0.00001 0.00000 0.00118 0.00118 4.17021 R5 4.66400 0.00000 0.00000 0.00076 0.00076 4.66476 R6 5.01459 0.00001 0.00000 0.00124 0.00124 5.01583 R7 5.01467 0.00001 0.00000 0.00111 0.00111 5.01578 R8 4.66390 0.00000 0.00000 0.00092 0.00092 4.66482 R9 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R10 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63282 R11 5.39841 0.00001 0.00000 0.00054 0.00054 5.39895 R12 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05383 R14 4.16903 0.00001 0.00000 0.00118 0.00118 4.17021 R15 4.66390 0.00000 0.00000 0.00092 0.00092 4.66482 R16 5.01467 0.00001 0.00000 0.00111 0.00111 5.01578 R17 5.01459 0.00001 0.00000 0.00124 0.00124 5.01583 R18 4.66400 0.00000 0.00000 0.00076 0.00076 4.66476 R19 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R20 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R21 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R22 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R23 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63282 R24 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05383 R25 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.99707 0.00000 0.00000 0.00006 0.00006 1.99713 A2 2.08957 0.00000 0.00000 0.00003 0.00003 2.08960 A3 1.94862 0.00000 0.00000 -0.00013 -0.00013 1.94849 A4 1.36706 0.00000 0.00000 0.00013 0.00013 1.36719 A5 2.07587 0.00000 0.00000 0.00001 0.00001 2.07588 A6 1.12374 0.00000 0.00000 0.00002 0.00002 1.12375 A7 1.75000 0.00000 0.00000 0.00002 0.00002 1.75001 A8 1.80645 0.00000 0.00000 -0.00014 -0.00014 1.80631 A9 2.00816 0.00000 0.00000 -0.00004 -0.00004 2.00812 A10 2.02292 0.00000 0.00000 -0.00030 -0.00030 2.02262 A11 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A12 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A13 2.13398 -0.00001 0.00000 0.00004 0.00004 2.13402 A14 1.33514 0.00000 0.00000 0.00014 0.00014 1.33528 A15 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A16 1.74250 0.00000 0.00000 0.00006 0.00006 1.74256 A17 1.33516 0.00000 0.00000 0.00010 0.00010 1.33527 A18 2.08960 0.00000 0.00000 -0.00002 -0.00002 2.08958 A19 2.07584 0.00000 0.00000 0.00006 0.00006 2.07590 A20 1.80643 0.00000 0.00000 -0.00010 -0.00010 1.80633 A21 2.00829 0.00000 0.00000 -0.00026 -0.00026 2.00803 A22 2.02276 0.00000 0.00000 -0.00004 -0.00004 2.02272 A23 1.99708 0.00000 0.00000 0.00005 0.00005 1.99712 A24 1.94842 0.00000 0.00000 0.00020 0.00020 1.94863 A25 1.36702 0.00000 0.00000 0.00020 0.00020 1.36722 A26 1.12378 0.00000 0.00000 -0.00005 -0.00005 1.12372 A27 1.75018 0.00000 0.00000 -0.00029 -0.00029 1.74989 A28 0.72627 0.00000 0.00000 -0.00015 -0.00015 0.72611 A29 1.80645 0.00000 0.00000 -0.00014 -0.00014 1.80631 A30 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A31 1.74999 0.00000 0.00000 0.00002 0.00002 1.75001 A32 1.36706 0.00000 0.00000 0.00013 0.00013 1.36719 A33 2.02292 0.00000 0.00000 -0.00030 -0.00030 2.02262 A34 1.12374 0.00000 0.00000 0.00002 0.00002 1.12375 A35 1.94862 0.00000 0.00000 -0.00013 -0.00013 1.94849 A36 2.00816 0.00000 0.00000 -0.00004 -0.00004 2.00812 A37 1.99707 0.00000 0.00000 0.00006 0.00006 1.99713 A38 2.07587 0.00000 0.00000 0.00001 0.00001 2.07588 A39 2.08957 0.00000 0.00000 0.00003 0.00003 2.08960 A40 1.33514 0.00000 0.00000 0.00014 0.00014 1.33528 A41 1.74250 0.00000 0.00000 0.00006 0.00006 1.74256 A42 1.33516 0.00000 0.00000 0.00010 0.00010 1.33527 A43 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A44 2.13398 -0.00001 0.00000 0.00004 0.00004 2.13402 A45 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A46 1.80643 0.00000 0.00000 -0.00010 -0.00010 1.80633 A47 0.72626 0.00000 0.00000 -0.00015 -0.00015 0.72611 A48 2.02276 0.00000 0.00000 -0.00004 -0.00004 2.02272 A49 1.75018 0.00000 0.00000 -0.00029 -0.00029 1.74989 A50 1.36702 0.00000 0.00000 0.00020 0.00020 1.36722 A51 2.00829 0.00000 0.00000 -0.00026 -0.00026 2.00803 A52 1.12378 0.00000 0.00000 -0.00006 -0.00006 1.12372 A53 1.94842 0.00000 0.00000 0.00020 0.00020 1.94863 A54 2.07584 0.00000 0.00000 0.00006 0.00006 2.07590 A55 2.08960 0.00000 0.00000 -0.00002 -0.00002 2.08958 A56 1.99708 0.00000 0.00000 0.00005 0.00005 1.99712 D1 -0.31780 0.00000 0.00000 0.00005 0.00005 -0.31775 D2 -3.08317 0.00000 0.00000 -0.00031 -0.00031 -3.08348 D3 -1.96303 0.00000 0.00000 -0.00008 -0.00008 -1.96311 D4 -2.92333 0.00000 0.00000 -0.00018 -0.00018 -2.92351 D5 0.59448 0.00000 0.00000 -0.00053 -0.00053 0.59395 D6 1.71463 0.00000 0.00000 -0.00031 -0.00031 1.71432 D7 1.64531 0.00000 0.00000 -0.00002 -0.00002 1.64530 D8 -1.12006 0.00000 0.00000 -0.00037 -0.00037 -1.12043 D9 0.00009 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D10 2.07996 0.00000 0.00000 -0.00019 -0.00019 2.07977 D11 -0.68542 0.00000 0.00000 -0.00054 -0.00054 -0.68596 D12 0.43473 0.00000 0.00000 -0.00031 -0.00031 0.43441 D13 1.27128 0.00000 0.00000 0.00006 0.00006 1.27134 D14 -1.49410 0.00000 0.00000 -0.00029 -0.00029 -1.49439 D15 -0.37395 0.00000 0.00000 -0.00007 -0.00007 -0.37402 D16 -0.00018 0.00000 0.00000 0.00029 0.00029 0.00012 D17 3.08327 0.00000 0.00000 0.00014 0.00014 3.08341 D18 -0.59436 0.00000 0.00000 0.00033 0.00033 -0.59403 D19 1.12022 0.00000 0.00000 0.00010 0.00010 1.12032 D20 0.68564 0.00000 0.00000 0.00017 0.00017 0.68581 D21 1.49431 0.00000 0.00000 -0.00007 -0.00007 1.49424 D22 0.31790 0.00000 0.00000 -0.00022 -0.00022 0.31768 D23 2.92345 0.00000 0.00000 -0.00003 -0.00003 2.92343 D24 -1.64515 0.00000 0.00000 -0.00025 -0.00025 -1.64541 D25 -2.07973 0.00000 0.00000 -0.00019 -0.00019 -2.07992 D26 -1.27106 0.00000 0.00000 -0.00043 -0.00043 -1.27148 D27 1.96314 0.00000 0.00000 -0.00011 -0.00011 1.96303 D28 -1.71449 0.00000 0.00000 0.00008 0.00008 -1.71441 D29 0.00009 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D30 -0.43449 0.00000 0.00000 -0.00008 -0.00008 -0.43457 D31 0.37418 0.00000 0.00000 -0.00032 -0.00032 0.37386 D32 -2.24262 0.00000 0.00000 0.00030 0.00030 -2.24232 D33 2.02022 0.00000 0.00000 0.00026 0.00026 2.02048 D34 -0.00014 0.00000 0.00000 0.00023 0.00023 0.00009 D35 2.02022 0.00000 0.00000 0.00026 0.00026 2.02048 D36 -0.00013 0.00000 0.00000 0.00022 0.00022 0.00009 D37 -2.02049 0.00000 0.00000 0.00019 0.00019 -2.02030 D38 -0.00014 0.00000 0.00000 0.00023 0.00023 0.00009 D39 -2.02049 0.00000 0.00000 0.00019 0.00019 -2.02030 D40 2.24235 0.00000 0.00000 0.00015 0.00015 2.24250 D41 -0.00018 0.00000 0.00000 0.00029 0.00029 0.00012 D42 0.00009 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D43 1.64531 0.00000 0.00000 -0.00002 -0.00002 1.64530 D44 -1.12006 0.00000 0.00000 -0.00037 -0.00037 -1.12043 D45 -0.37395 0.00000 0.00000 -0.00007 -0.00007 -0.37402 D46 1.27128 0.00000 0.00000 0.00006 0.00006 1.27134 D47 -1.49410 0.00000 0.00000 -0.00029 -0.00029 -1.49439 D48 0.43473 0.00000 0.00000 -0.00031 -0.00031 0.43441 D49 2.07995 0.00000 0.00000 -0.00019 -0.00019 2.07977 D50 -0.68542 0.00000 0.00000 -0.00054 -0.00054 -0.68596 D51 1.71463 0.00000 0.00000 -0.00031 -0.00031 1.71432 D52 -2.92333 0.00000 0.00000 -0.00018 -0.00018 -2.92351 D53 0.59448 0.00000 0.00000 -0.00053 -0.00053 0.59395 D54 -1.96303 0.00000 0.00000 -0.00008 -0.00008 -1.96311 D55 -0.31780 0.00000 0.00000 0.00005 0.00005 -0.31775 D56 -3.08317 0.00000 0.00000 -0.00031 -0.00031 -3.08348 D57 0.00009 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D58 0.37418 0.00000 0.00000 -0.00032 -0.00032 0.37387 D59 -0.43449 0.00000 0.00000 -0.00008 -0.00008 -0.43457 D60 -1.71450 0.00000 0.00000 0.00008 0.00008 -1.71441 D61 1.96314 0.00000 0.00000 -0.00010 -0.00010 1.96303 D62 1.12022 0.00000 0.00000 0.00010 0.00010 1.12032 D63 1.49431 0.00000 0.00000 -0.00007 -0.00007 1.49424 D64 0.68564 0.00000 0.00000 0.00017 0.00017 0.68581 D65 -0.59436 0.00000 0.00000 0.00033 0.00033 -0.59403 D66 3.08327 0.00000 0.00000 0.00014 0.00014 3.08341 D67 -1.64515 0.00000 0.00000 -0.00025 -0.00025 -1.64541 D68 -1.27106 0.00000 0.00000 -0.00043 -0.00043 -1.27148 D69 -2.07973 0.00000 0.00000 -0.00019 -0.00019 -2.07992 D70 2.92345 0.00000 0.00000 -0.00003 -0.00003 2.92343 D71 0.31790 0.00000 0.00000 -0.00022 -0.00022 0.31768 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000781 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-3.610584D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3933 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2062 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4681 -DE/DX = 0.0 ! ! R6 R(1,16) 2.6536 -DE/DX = 0.0 ! ! R7 R(2,14) 2.6536 -DE/DX = 0.0 ! ! R8 R(3,14) 2.468 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0912 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 2.8567 -DE/DX = 0.0 ! ! R12 R(6,7) 1.087 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R14 R(6,9) 2.2062 -DE/DX = 0.0 ! ! R15 R(6,10) 2.468 -DE/DX = 0.0 ! ! R16 R(6,11) 2.6536 -DE/DX = 0.0 ! ! R17 R(7,9) 2.6536 -DE/DX = 0.0 ! ! R18 R(8,9) 2.4681 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R20 R(9,11) 1.087 -DE/DX = 0.0 ! ! R21 R(9,12) 1.3933 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R23 R(12,14) 1.3932 -DE/DX = 0.0 ! ! R24 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R25 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4236 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7235 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.6478 -DE/DX = 0.0 ! ! A4 A(2,1,16) 78.3267 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.9384 -DE/DX = 0.0 ! ! A6 A(3,1,15) 64.3853 -DE/DX = 0.0 ! ! A7 A(3,1,16) 100.2673 -DE/DX = 0.0 ! ! A8 A(4,1,14) 103.5021 -DE/DX = 0.0 ! ! A9 A(4,1,15) 115.0589 -DE/DX = 0.0 ! ! A10 A(4,1,16) 115.9047 -DE/DX = 0.0 ! ! A11 A(15,1,16) 41.6121 -DE/DX = 0.0 ! ! A12 A(1,4,5) 117.1443 -DE/DX = 0.0 ! ! A13 A(1,4,6) 122.2678 -DE/DX = 0.0 ! ! A14 A(1,4,12) 76.498 -DE/DX = 0.0 ! ! A15 A(5,4,6) 117.1443 -DE/DX = 0.0 ! ! A16 A(5,4,12) 99.8381 -DE/DX = 0.0 ! ! A17 A(6,4,12) 76.4992 -DE/DX = 0.0 ! ! A18 A(4,6,7) 119.7253 -DE/DX = 0.0 ! ! A19 A(4,6,8) 118.9368 -DE/DX = 0.0 ! ! A20 A(4,6,9) 103.5007 -DE/DX = 0.0 ! ! A21 A(4,6,10) 115.0666 -DE/DX = 0.0 ! ! A22 A(4,6,11) 115.8958 -DE/DX = 0.0 ! ! A23 A(7,6,8) 114.424 -DE/DX = 0.0 ! ! A24 A(7,6,10) 111.6364 -DE/DX = 0.0 ! ! A25 A(7,6,11) 78.3245 -DE/DX = 0.0 ! ! A26 A(8,6,10) 64.3878 -DE/DX = 0.0 ! ! A27 A(8,6,11) 100.2779 -DE/DX = 0.0 ! ! A28 A(10,6,11) 41.6119 -DE/DX = 0.0 ! ! A29 A(6,9,12) 103.5021 -DE/DX = 0.0 ! ! A30 A(7,9,8) 41.6122 -DE/DX = 0.0 ! ! A31 A(7,9,10) 100.2673 -DE/DX = 0.0 ! ! A32 A(7,9,11) 78.3267 -DE/DX = 0.0 ! ! A33 A(7,9,12) 115.9047 -DE/DX = 0.0 ! ! A34 A(8,9,10) 64.3853 -DE/DX = 0.0 ! ! A35 A(8,9,11) 111.6478 -DE/DX = 0.0 ! ! A36 A(8,9,12) 115.0589 -DE/DX = 0.0 ! ! A37 A(10,9,11) 114.4236 -DE/DX = 0.0 ! ! A38 A(10,9,12) 118.9385 -DE/DX = 0.0 ! ! A39 A(11,9,12) 119.7234 -DE/DX = 0.0 ! ! A40 A(4,12,9) 76.498 -DE/DX = 0.0 ! ! A41 A(4,12,13) 99.8381 -DE/DX = 0.0 ! ! A42 A(4,12,14) 76.4992 -DE/DX = 0.0 ! ! A43 A(9,12,13) 117.1443 -DE/DX = 0.0 ! ! A44 A(9,12,14) 122.2678 -DE/DX = 0.0 ! ! A45 A(13,12,14) 117.1443 -DE/DX = 0.0 ! ! A46 A(1,14,12) 103.5007 -DE/DX = 0.0 ! ! A47 A(2,14,3) 41.6119 -DE/DX = 0.0 ! ! A48 A(2,14,12) 115.8958 -DE/DX = 0.0 ! ! A49 A(2,14,15) 100.2779 -DE/DX = 0.0 ! ! A50 A(2,14,16) 78.3245 -DE/DX = 0.0 ! ! A51 A(3,14,12) 115.0666 -DE/DX = 0.0 ! ! A52 A(3,14,15) 64.3878 -DE/DX = 0.0 ! ! A53 A(3,14,16) 111.6364 -DE/DX = 0.0 ! ! A54 A(12,14,15) 118.9368 -DE/DX = 0.0 ! ! A55 A(12,14,16) 119.7253 -DE/DX = 0.0 ! ! A56 A(15,14,16) 114.424 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.2086 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -176.6527 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -112.4732 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -167.4945 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 34.0614 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 98.2409 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 94.2696 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -64.1746 -DE/DX = 0.0 ! ! D9 D(14,1,4,12) 0.0049 -DE/DX = 0.0 ! ! D10 D(15,1,4,5) 119.1726 -DE/DX = 0.0 ! ! D11 D(15,1,4,6) -39.2715 -DE/DX = 0.0 ! ! D12 D(15,1,4,12) 24.908 -DE/DX = 0.0 ! ! D13 D(16,1,4,5) 72.8388 -DE/DX = 0.0 ! ! D14 D(16,1,4,6) -85.6054 -DE/DX = 0.0 ! ! D15 D(16,1,4,12) -21.4259 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -0.0101 -DE/DX = 0.0 ! ! D17 D(1,4,6,7) 176.6583 -DE/DX = 0.0 ! ! D18 D(1,4,6,8) -34.0544 -DE/DX = 0.0 ! ! D19 D(1,4,6,9) 64.1838 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) 39.2842 -DE/DX = 0.0 ! ! D21 D(1,4,6,11) 85.6179 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 18.2142 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 167.5015 -DE/DX = 0.0 ! ! D24 D(5,4,6,9) -94.2603 -DE/DX = 0.0 ! ! D25 D(5,4,6,10) -119.1599 -DE/DX = 0.0 ! ! D26 D(5,4,6,11) -72.8262 -DE/DX = 0.0 ! ! D27 D(12,4,6,7) 112.4794 -DE/DX = 0.0 ! ! D28 D(12,4,6,8) -98.2333 -DE/DX = 0.0 ! ! D29 D(12,4,6,9) 0.0049 -DE/DX = 0.0 ! ! D30 D(12,4,6,10) -24.8947 -DE/DX = 0.0 ! ! D31 D(12,4,6,11) 21.439 -DE/DX = 0.0 ! ! D32 D(1,4,12,9) -128.4925 -DE/DX = 0.0 ! ! D33 D(1,4,12,13) 115.7499 -DE/DX = 0.0 ! ! D34 D(1,4,12,14) -0.0078 -DE/DX = 0.0 ! ! D35 D(5,4,12,9) 115.7499 -DE/DX = 0.0 ! ! D36 D(5,4,12,13) -0.0077 -DE/DX = 0.0 ! ! D37 D(5,4,12,14) -115.7654 -DE/DX = 0.0 ! ! D38 D(6,4,12,9) -0.0078 -DE/DX = 0.0 ! ! D39 D(6,4,12,13) -115.7654 -DE/DX = 0.0 ! ! D40 D(6,4,12,14) 128.4769 -DE/DX = 0.0 ! ! D41 D(4,6,9,12) -0.0101 -DE/DX = 0.0 ! ! D42 D(6,9,12,4) 0.0049 -DE/DX = 0.0 ! ! D43 D(6,9,12,13) 94.2695 -DE/DX = 0.0 ! ! D44 D(6,9,12,14) -64.1746 -DE/DX = 0.0 ! ! D45 D(7,9,12,4) -21.4259 -DE/DX = 0.0 ! ! D46 D(7,9,12,13) 72.8387 -DE/DX = 0.0 ! ! D47 D(7,9,12,14) -85.6054 -DE/DX = 0.0 ! ! D48 D(8,9,12,4) 24.908 -DE/DX = 0.0 ! ! D49 D(8,9,12,13) 119.1726 -DE/DX = 0.0 ! ! D50 D(8,9,12,14) -39.2715 -DE/DX = 0.0 ! ! D51 D(10,9,12,4) 98.2409 -DE/DX = 0.0 ! ! D52 D(10,9,12,13) -167.4945 -DE/DX = 0.0 ! ! D53 D(10,9,12,14) 34.0614 -DE/DX = 0.0 ! ! D54 D(11,9,12,4) -112.4732 -DE/DX = 0.0 ! ! D55 D(11,9,12,13) -18.2086 -DE/DX = 0.0 ! ! D56 D(11,9,12,14) -176.6527 -DE/DX = 0.0 ! ! D57 D(4,12,14,1) 0.0049 -DE/DX = 0.0 ! ! D58 D(4,12,14,2) 21.439 -DE/DX = 0.0 ! ! D59 D(4,12,14,3) -24.8947 -DE/DX = 0.0 ! ! D60 D(4,12,14,15) -98.2334 -DE/DX = 0.0 ! ! D61 D(4,12,14,16) 112.4794 -DE/DX = 0.0 ! ! D62 D(9,12,14,1) 64.1838 -DE/DX = 0.0 ! ! D63 D(9,12,14,2) 85.6179 -DE/DX = 0.0 ! ! D64 D(9,12,14,3) 39.2842 -DE/DX = 0.0 ! ! D65 D(9,12,14,15) -34.0545 -DE/DX = 0.0 ! ! D66 D(9,12,14,16) 176.6583 -DE/DX = 0.0 ! ! D67 D(13,12,14,1) -94.2603 -DE/DX = 0.0 ! ! D68 D(13,12,14,2) -72.8262 -DE/DX = 0.0 ! ! D69 D(13,12,14,3) -119.1599 -DE/DX = 0.0 ! ! D70 D(13,12,14,15) 167.5014 -DE/DX = 0.0 ! ! D71 D(13,12,14,16) 18.2142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103433 1.219841 0.176601 2 1 0 1.328755 2.146649 -0.344728 3 1 0 1.113222 1.300067 1.260449 4 6 0 1.428360 -0.000438 -0.412032 5 1 0 1.614815 -0.000572 -1.487134 6 6 0 1.102709 -1.220436 0.176777 7 1 0 1.327549 -2.147474 -0.344351 8 1 0 1.112347 -1.300451 1.260642 9 6 0 -1.103446 -1.219832 0.176578 10 1 0 -1.113265 -1.300052 1.260426 11 1 0 -1.328752 -2.146643 -0.344753 12 6 0 -1.428356 0.000444 -0.412072 13 1 0 -1.614780 0.000570 -1.487180 14 6 0 -1.102722 1.220445 0.176738 15 1 0 -1.112391 1.300466 1.260603 16 1 0 -1.327547 2.147479 -0.344402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086981 0.000000 3 H 1.086857 1.827499 0.000000 4 C 1.393251 2.150450 2.141920 0.000000 5 H 2.125778 2.448975 3.080985 1.091151 0.000000 6 C 2.440278 3.414722 2.743610 1.393248 2.125775 7 H 3.414737 4.294123 3.808787 2.150466 2.449013 8 H 2.743555 3.808746 2.600518 2.141900 3.080979 9 C 3.289729 4.185756 3.526796 2.871136 3.412253 10 H 3.526796 4.518819 3.423137 3.308469 4.084135 11 H 4.185756 5.049227 4.518819 3.494623 3.817754 12 C 2.871136 3.494623 3.308470 2.856716 3.227483 13 H 3.412253 3.817754 4.084135 3.227483 3.229595 14 C 2.206155 2.653650 2.468031 2.871164 3.412383 15 H 2.468084 3.041761 2.225614 3.308395 4.084166 16 H 2.653606 2.656302 3.041547 3.494731 3.818043 6 7 8 9 10 6 C 0.000000 7 H 1.086980 0.000000 8 H 1.086858 1.827502 0.000000 9 C 2.206155 2.653605 2.468083 0.000000 10 H 2.468031 3.041547 2.225613 1.086857 0.000000 11 H 2.653650 2.656301 3.041760 1.086981 1.827498 12 C 2.871164 3.494732 3.308394 1.393251 2.141920 13 H 3.412383 3.818043 4.084165 2.125778 3.080985 14 C 3.289655 4.185765 3.526513 2.440277 2.743610 15 H 3.526514 4.518570 3.422606 2.743555 2.600519 16 H 4.185765 5.049372 4.518570 3.414737 3.808787 11 12 13 14 15 11 H 0.000000 12 C 2.150450 0.000000 13 H 2.448974 1.091151 0.000000 14 C 3.414722 1.393248 2.125775 0.000000 15 H 3.808746 2.141900 3.080979 1.086858 0.000000 16 H 4.294122 2.150466 2.449012 1.086980 1.827502 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 -1.103138 -1.220107 0.176925 2 1 0 -1.328232 -2.146970 -0.344405 3 1 0 -1.112908 -1.300336 1.260773 4 6 0 -1.428364 0.000092 -0.411708 5 1 0 -1.614819 0.000180 -1.486810 6 6 0 -1.103012 1.220170 0.177100 7 1 0 -1.328079 2.147153 -0.344028 8 1 0 -1.112670 1.300182 1.260966 9 6 0 1.103143 1.220106 0.176901 10 1 0 1.112943 1.300329 1.260749 11 1 0 1.328223 2.146972 -0.344430 12 6 0 1.428352 -0.000090 -0.411748 13 1 0 1.614776 -0.000171 -1.486856 14 6 0 1.103017 -1.220171 0.177062 15 1 0 1.112706 -1.300190 1.260927 16 1 0 1.328069 -2.147150 -0.344079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422002 3.5680902 2.2807098 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36757 -0.35433 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22870 -0.21272 Alpha virt. eigenvalues -- 0.00173 0.00849 0.09661 0.11580 0.12927 Alpha virt. eigenvalues -- 0.13499 0.14033 0.17726 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23227 0.23469 0.26874 0.32840 Alpha virt. eigenvalues -- 0.36270 0.40853 0.48514 0.49957 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64802 0.67155 0.70492 0.72818 Alpha virt. eigenvalues -- 0.78200 0.79565 0.83967 0.85406 0.87103 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89971 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95475 0.98041 1.01379 1.09323 Alpha virt. eigenvalues -- 1.13664 1.21496 1.21878 1.27789 1.42534 Alpha virt. eigenvalues -- 1.52996 1.53127 1.53263 1.60709 1.64522 Alpha virt. eigenvalues -- 1.73579 1.78185 1.81257 1.86666 1.89401 Alpha virt. eigenvalues -- 1.96337 2.01950 2.05468 2.05784 2.06435 Alpha virt. eigenvalues -- 2.07104 2.13718 2.17962 2.25903 2.25977 Alpha virt. eigenvalues -- 2.30136 2.31336 2.35457 2.50908 2.51901 Alpha virt. eigenvalues -- 2.56674 2.58143 2.76021 2.81150 2.85086 Alpha virt. eigenvalues -- 2.89330 4.11767 4.27094 4.29068 4.38722 Alpha virt. eigenvalues -- 4.42739 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092670 0.364836 0.370468 0.566537 -0.054237 -0.042817 2 H 0.364836 0.567531 -0.041536 -0.025868 -0.007039 0.005212 3 H 0.370468 -0.041536 0.575635 -0.035401 0.005751 -0.008933 4 C 0.566537 -0.025868 -0.035401 4.723901 0.377114 0.566543 5 H -0.054237 -0.007039 0.005751 0.377114 0.617650 -0.054238 6 C -0.042817 0.005212 -0.008933 0.566543 -0.054238 5.092656 7 H 0.005212 -0.000208 -0.000054 -0.025867 -0.007039 0.364837 8 H -0.008933 -0.000054 0.004999 -0.035404 0.005751 0.370468 9 C -0.021207 0.000207 0.001183 -0.023341 0.000339 0.107737 10 H 0.001183 -0.000008 -0.000174 -0.001342 -0.000052 -0.013128 11 H 0.000207 -0.000002 -0.000008 0.000375 0.000054 -0.007194 12 C -0.023341 0.000375 -0.001342 -0.041609 -0.001130 -0.023345 13 H 0.000339 0.000054 -0.000052 -0.001130 -0.000315 0.000339 14 C 0.107737 -0.007194 -0.013128 -0.023345 0.000339 -0.021204 15 H -0.013128 0.000863 -0.003868 -0.001342 -0.000052 0.001184 16 H -0.007196 -0.001475 0.000863 0.000375 0.000054 0.000207 7 8 9 10 11 12 1 C 0.005212 -0.008933 -0.021207 0.001183 0.000207 -0.023341 2 H -0.000208 -0.000054 0.000207 -0.000008 -0.000002 0.000375 3 H -0.000054 0.004999 0.001183 -0.000174 -0.000008 -0.001342 4 C -0.025867 -0.035404 -0.023341 -0.001342 0.000375 -0.041609 5 H -0.007039 0.005751 0.000339 -0.000052 0.000054 -0.001130 6 C 0.364837 0.370468 0.107737 -0.013128 -0.007194 -0.023345 7 H 0.567527 -0.041535 -0.007196 0.000863 -0.001475 0.000375 8 H -0.041535 0.575642 -0.013128 -0.003868 0.000863 -0.001342 9 C -0.007196 -0.013128 5.092670 0.370468 0.364836 0.566537 10 H 0.000863 -0.003868 0.370468 0.575635 -0.041536 -0.035401 11 H -0.001475 0.000863 0.364836 -0.041536 0.567531 -0.025868 12 C 0.000375 -0.001342 0.566537 -0.035401 -0.025868 4.723901 13 H 0.000054 -0.000052 -0.054237 0.005751 -0.007039 0.377114 14 C 0.000207 0.001184 -0.042817 -0.008933 0.005212 0.566543 15 H -0.000008 -0.000174 -0.008933 0.004999 -0.000054 -0.035404 16 H -0.000002 -0.000008 0.005212 -0.000054 -0.000208 -0.025867 13 14 15 16 1 C 0.000339 0.107737 -0.013128 -0.007196 2 H 0.000054 -0.007194 0.000863 -0.001475 3 H -0.000052 -0.013128 -0.003868 0.000863 4 C -0.001130 -0.023345 -0.001342 0.000375 5 H -0.000315 0.000339 -0.000052 0.000054 6 C 0.000339 -0.021204 0.001184 0.000207 7 H 0.000054 0.000207 -0.000008 -0.000002 8 H -0.000052 0.001184 -0.000174 -0.000008 9 C -0.054237 -0.042817 -0.008933 0.005212 10 H 0.005751 -0.008933 0.004999 -0.000054 11 H -0.007039 0.005212 -0.000054 -0.000208 12 C 0.377114 0.566543 -0.035404 -0.025867 13 H 0.617650 -0.054238 0.005751 -0.007039 14 C -0.054238 5.092656 0.370468 0.364837 15 H 0.005751 0.370468 0.575642 -0.041535 16 H -0.007039 0.364837 -0.041535 0.567527 Mulliken atomic charges: 1 1 C -0.338331 2 H 0.144305 3 H 0.145596 4 C -0.020196 5 H 0.117049 6 C -0.338323 7 H 0.144309 8 H 0.145591 9 C -0.338331 10 H 0.145596 11 H 0.144305 12 C -0.020196 13 H 0.117049 14 C -0.338323 15 H 0.145591 16 H 0.144309 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048430 4 C 0.096853 6 C -0.048423 9 C -0.048430 12 C 0.096853 14 C -0.048423 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.4626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4870 YY= -35.5679 ZZ= -35.6119 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5981 YY= 2.3211 ZZ= 2.2771 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 1.2147 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5280 XZZ= 0.0001 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0305 YYYY= -319.1225 ZZZZ= -94.8284 XXXY= 0.0011 XXXZ= 0.0028 YYYX= -0.0015 YYYZ= -0.0003 ZZZX= 0.0020 ZZZY= -0.0004 XXYY= -119.4665 XXZZ= -79.0001 YYZZ= -70.2654 XXYZ= -0.0001 YYXZ= 0.0007 ZZXY= 0.0011 N-N= 2.251566873771D+02 E-N=-9.924608743784D+02 KE= 2.321695355417D+02 1\1\GINC-CX1-15-36-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\10-Mar-2013 \0\\# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geom=con nectivity\\Cope rearrangement boat TS second optimisation\\0,1\C,1.103 433497,1.2198409458,0.17660144\H,1.3287547995,2.1466488812,-0.34472848 27\H,1.1132224383,1.3000672205,1.2604494249\C,1.4283602469,-0.00043834 8,-0.4120317647\H,1.6148149787,-0.0005716469,-1.4871339305\C,1.1027091 152,-1.220436488,0.1767765248\H,1.3275487901,-2.1474739552,-0.34435131 54\H,1.1123473781,-1.3004506691,1.2606423014\C,-1.1034458359,-1.219831 8186,0.1765776268\H,-1.1132652503,-1.3000518864,1.2604257446\H,-1.3287 524382,-2.1466427887,-0.3447532845\C,-1.42835608,0.0004438153,-0.41207 21339\H,-1.6147801006,0.0005703565,-1.4871796347\C,-1.1027216185,1.220 4454406,0.1767378267\H,-1.1123913023,1.3004664796,1.2606029028\H,-1.32 75466181,2.1474794614,-0.3444022455\\Version=EM64L-G09RevC.01\State=1- A\HF=-234.543093\RMSD=7.473e-09\RMSF=8.664e-06\Dipole=-0.0000003,0.000 0005,0.0241691\Quadrupole=-3.4185865,1.7256511,1.6929355,0.0013633,-0. 0000729,-0.0000001\PG=C01 [X(C6H10)]\\@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 8 minutes 58.5 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 10 16:31:18 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------------------------------------------- Cope rearrangement boat TS second optimisation ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.103433497,1.2198409458,0.17660144 H,0,1.3287547995,2.1466488812,-0.3447284827 H,0,1.1132224383,1.3000672205,1.2604494249 C,0,1.4283602469,-0.000438348,-0.4120317647 H,0,1.6148149787,-0.0005716469,-1.4871339305 C,0,1.1027091152,-1.220436488,0.1767765248 H,0,1.3275487901,-2.1474739552,-0.3443513154 H,0,1.1123473781,-1.3004506691,1.2606423014 C,0,-1.1034458359,-1.2198318186,0.1765776268 H,0,-1.1132652503,-1.3000518864,1.2604257446 H,0,-1.3287524382,-2.1466427887,-0.3447532845 C,0,-1.42835608,0.0004438153,-0.4120721339 H,0,-1.6147801006,0.0005703565,-1.4871796347 C,0,-1.1027216185,1.2204454406,0.1767378267 H,0,-1.1123913023,1.3004664796,1.2606029028 H,0,-1.3275466181,2.1474794614,-0.3444022455 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0869 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3933 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2062 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4681 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.6536 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.6536 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.468 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.8567 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.087 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0869 calculate D2E/DX2 analytically ! ! R14 R(6,9) 2.2062 calculate D2E/DX2 analytically ! ! R15 R(6,10) 2.468 calculate D2E/DX2 analytically ! ! R16 R(6,11) 2.6536 calculate D2E/DX2 analytically ! ! R17 R(7,9) 2.6536 calculate D2E/DX2 analytically ! ! R18 R(8,9) 2.4681 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.087 calculate D2E/DX2 analytically ! ! R21 R(9,12) 1.3933 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0912 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.3932 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.0869 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4236 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7235 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.6478 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 78.3267 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.9384 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 64.3853 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 100.2673 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 103.5021 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 115.0589 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 115.9047 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 41.6121 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 117.1443 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 122.2678 calculate D2E/DX2 analytically ! ! A14 A(1,4,12) 76.498 calculate D2E/DX2 analytically ! ! A15 A(5,4,6) 117.1443 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 99.8381 calculate D2E/DX2 analytically ! ! A17 A(6,4,12) 76.4992 calculate D2E/DX2 analytically ! ! A18 A(4,6,7) 119.7253 calculate D2E/DX2 analytically ! ! A19 A(4,6,8) 118.9368 calculate D2E/DX2 analytically ! ! A20 A(4,6,9) 103.5007 calculate D2E/DX2 analytically ! ! A21 A(4,6,10) 115.0666 calculate D2E/DX2 analytically ! ! A22 A(4,6,11) 115.8958 calculate D2E/DX2 analytically ! ! A23 A(7,6,8) 114.424 calculate D2E/DX2 analytically ! ! A24 A(7,6,10) 111.6364 calculate D2E/DX2 analytically ! ! A25 A(7,6,11) 78.3245 calculate D2E/DX2 analytically ! ! A26 A(8,6,10) 64.3878 calculate D2E/DX2 analytically ! ! A27 A(8,6,11) 100.2779 calculate D2E/DX2 analytically ! ! A28 A(10,6,11) 41.6119 calculate D2E/DX2 analytically ! ! A29 A(6,9,12) 103.5021 calculate D2E/DX2 analytically ! ! A30 A(7,9,8) 41.6122 calculate D2E/DX2 analytically ! ! A31 A(7,9,10) 100.2673 calculate D2E/DX2 analytically ! ! A32 A(7,9,11) 78.3267 calculate D2E/DX2 analytically ! ! A33 A(7,9,12) 115.9047 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 64.3853 calculate D2E/DX2 analytically ! ! A35 A(8,9,11) 111.6478 calculate D2E/DX2 analytically ! ! A36 A(8,9,12) 115.0589 calculate D2E/DX2 analytically ! ! A37 A(10,9,11) 114.4236 calculate D2E/DX2 analytically ! ! A38 A(10,9,12) 118.9385 calculate D2E/DX2 analytically ! ! A39 A(11,9,12) 119.7234 calculate D2E/DX2 analytically ! ! A40 A(4,12,9) 76.498 calculate D2E/DX2 analytically ! ! A41 A(4,12,13) 99.8381 calculate D2E/DX2 analytically ! ! A42 A(4,12,14) 76.4992 calculate D2E/DX2 analytically ! ! A43 A(9,12,13) 117.1443 calculate D2E/DX2 analytically ! ! A44 A(9,12,14) 122.2678 calculate D2E/DX2 analytically ! ! A45 A(13,12,14) 117.1443 calculate D2E/DX2 analytically ! ! A46 A(1,14,12) 103.5007 calculate D2E/DX2 analytically ! ! A47 A(2,14,3) 41.6119 calculate D2E/DX2 analytically ! ! A48 A(2,14,12) 115.8958 calculate D2E/DX2 analytically ! ! A49 A(2,14,15) 100.2779 calculate D2E/DX2 analytically ! ! A50 A(2,14,16) 78.3245 calculate D2E/DX2 analytically ! ! A51 A(3,14,12) 115.0666 calculate D2E/DX2 analytically ! ! A52 A(3,14,15) 64.3878 calculate D2E/DX2 analytically ! ! A53 A(3,14,16) 111.6364 calculate D2E/DX2 analytically ! ! A54 A(12,14,15) 118.9368 calculate D2E/DX2 analytically ! ! A55 A(12,14,16) 119.7253 calculate D2E/DX2 analytically ! ! A56 A(15,14,16) 114.424 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -18.2086 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -176.6527 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -112.4732 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -167.4945 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 34.0614 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) 98.2409 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 94.2696 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -64.1746 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,12) 0.0049 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,5) 119.1726 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,6) -39.2715 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,12) 24.908 calculate D2E/DX2 analytically ! ! D13 D(16,1,4,5) 72.8388 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,6) -85.6054 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,12) -21.4259 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -0.0101 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,7) 176.6583 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,8) -34.0544 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,9) 64.1838 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) 39.2842 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,11) 85.6179 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) 18.2142 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 167.5015 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,9) -94.2603 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,10) -119.1599 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,11) -72.8262 calculate D2E/DX2 analytically ! ! D27 D(12,4,6,7) 112.4794 calculate D2E/DX2 analytically ! ! D28 D(12,4,6,8) -98.2333 calculate D2E/DX2 analytically ! ! D29 D(12,4,6,9) 0.0049 calculate D2E/DX2 analytically ! ! D30 D(12,4,6,10) -24.8947 calculate D2E/DX2 analytically ! ! D31 D(12,4,6,11) 21.439 calculate D2E/DX2 analytically ! ! D32 D(1,4,12,9) -128.4925 calculate D2E/DX2 analytically ! ! D33 D(1,4,12,13) 115.7499 calculate D2E/DX2 analytically ! ! D34 D(1,4,12,14) -0.0078 calculate D2E/DX2 analytically ! ! D35 D(5,4,12,9) 115.7499 calculate D2E/DX2 analytically ! ! D36 D(5,4,12,13) -0.0077 calculate D2E/DX2 analytically ! ! D37 D(5,4,12,14) -115.7654 calculate D2E/DX2 analytically ! ! D38 D(6,4,12,9) -0.0078 calculate D2E/DX2 analytically ! ! D39 D(6,4,12,13) -115.7654 calculate D2E/DX2 analytically ! ! D40 D(6,4,12,14) 128.4769 calculate D2E/DX2 analytically ! ! D41 D(4,6,9,12) -0.0101 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,4) 0.0049 calculate D2E/DX2 analytically ! ! D43 D(6,9,12,13) 94.2695 calculate D2E/DX2 analytically ! ! D44 D(6,9,12,14) -64.1746 calculate D2E/DX2 analytically ! ! D45 D(7,9,12,4) -21.4259 calculate D2E/DX2 analytically ! ! D46 D(7,9,12,13) 72.8387 calculate D2E/DX2 analytically ! ! D47 D(7,9,12,14) -85.6054 calculate D2E/DX2 analytically ! ! D48 D(8,9,12,4) 24.908 calculate D2E/DX2 analytically ! ! D49 D(8,9,12,13) 119.1726 calculate D2E/DX2 analytically ! ! D50 D(8,9,12,14) -39.2715 calculate D2E/DX2 analytically ! ! D51 D(10,9,12,4) 98.2409 calculate D2E/DX2 analytically ! ! D52 D(10,9,12,13) -167.4945 calculate D2E/DX2 analytically ! ! D53 D(10,9,12,14) 34.0614 calculate D2E/DX2 analytically ! ! D54 D(11,9,12,4) -112.4732 calculate D2E/DX2 analytically ! ! D55 D(11,9,12,13) -18.2086 calculate D2E/DX2 analytically ! ! D56 D(11,9,12,14) -176.6527 calculate D2E/DX2 analytically ! ! D57 D(4,12,14,1) 0.0049 calculate D2E/DX2 analytically ! ! D58 D(4,12,14,2) 21.439 calculate D2E/DX2 analytically ! ! D59 D(4,12,14,3) -24.8947 calculate D2E/DX2 analytically ! ! D60 D(4,12,14,15) -98.2334 calculate D2E/DX2 analytically ! ! D61 D(4,12,14,16) 112.4794 calculate D2E/DX2 analytically ! ! D62 D(9,12,14,1) 64.1838 calculate D2E/DX2 analytically ! ! D63 D(9,12,14,2) 85.6179 calculate D2E/DX2 analytically ! ! D64 D(9,12,14,3) 39.2842 calculate D2E/DX2 analytically ! ! D65 D(9,12,14,15) -34.0545 calculate D2E/DX2 analytically ! ! D66 D(9,12,14,16) 176.6583 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,1) -94.2603 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,2) -72.8262 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,3) -119.1599 calculate D2E/DX2 analytically ! ! D70 D(13,12,14,15) 167.5014 calculate D2E/DX2 analytically ! ! D71 D(13,12,14,16) 18.2142 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103433 1.219841 0.176601 2 1 0 1.328755 2.146649 -0.344728 3 1 0 1.113222 1.300067 1.260449 4 6 0 1.428360 -0.000438 -0.412032 5 1 0 1.614815 -0.000572 -1.487134 6 6 0 1.102709 -1.220436 0.176777 7 1 0 1.327549 -2.147474 -0.344351 8 1 0 1.112347 -1.300451 1.260642 9 6 0 -1.103446 -1.219832 0.176578 10 1 0 -1.113265 -1.300052 1.260426 11 1 0 -1.328752 -2.146643 -0.344753 12 6 0 -1.428356 0.000444 -0.412072 13 1 0 -1.614780 0.000570 -1.487180 14 6 0 -1.102722 1.220445 0.176738 15 1 0 -1.112391 1.300466 1.260603 16 1 0 -1.327547 2.147479 -0.344402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086981 0.000000 3 H 1.086857 1.827499 0.000000 4 C 1.393251 2.150450 2.141920 0.000000 5 H 2.125778 2.448975 3.080985 1.091151 0.000000 6 C 2.440278 3.414722 2.743610 1.393248 2.125775 7 H 3.414737 4.294123 3.808787 2.150466 2.449013 8 H 2.743555 3.808746 2.600518 2.141900 3.080979 9 C 3.289729 4.185756 3.526796 2.871136 3.412253 10 H 3.526796 4.518819 3.423137 3.308469 4.084135 11 H 4.185756 5.049227 4.518819 3.494623 3.817754 12 C 2.871136 3.494623 3.308470 2.856716 3.227483 13 H 3.412253 3.817754 4.084135 3.227483 3.229595 14 C 2.206155 2.653650 2.468031 2.871164 3.412383 15 H 2.468084 3.041761 2.225614 3.308395 4.084166 16 H 2.653606 2.656302 3.041547 3.494731 3.818043 6 7 8 9 10 6 C 0.000000 7 H 1.086980 0.000000 8 H 1.086858 1.827502 0.000000 9 C 2.206155 2.653605 2.468083 0.000000 10 H 2.468031 3.041547 2.225613 1.086857 0.000000 11 H 2.653650 2.656301 3.041760 1.086981 1.827498 12 C 2.871164 3.494732 3.308394 1.393251 2.141920 13 H 3.412383 3.818043 4.084165 2.125778 3.080985 14 C 3.289655 4.185765 3.526513 2.440277 2.743610 15 H 3.526514 4.518570 3.422606 2.743555 2.600519 16 H 4.185765 5.049372 4.518570 3.414737 3.808787 11 12 13 14 15 11 H 0.000000 12 C 2.150450 0.000000 13 H 2.448974 1.091151 0.000000 14 C 3.414722 1.393248 2.125775 0.000000 15 H 3.808746 2.141900 3.080979 1.086858 0.000000 16 H 4.294122 2.150466 2.449012 1.086980 1.827502 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 -1.103138 -1.220107 0.176925 2 1 0 -1.328232 -2.146970 -0.344405 3 1 0 -1.112908 -1.300336 1.260773 4 6 0 -1.428364 0.000092 -0.411708 5 1 0 -1.614819 0.000180 -1.486810 6 6 0 -1.103012 1.220170 0.177100 7 1 0 -1.328079 2.147153 -0.344028 8 1 0 -1.112670 1.300182 1.260966 9 6 0 1.103143 1.220106 0.176901 10 1 0 1.112943 1.300329 1.260749 11 1 0 1.328223 2.146972 -0.344430 12 6 0 1.428352 -0.000090 -0.411748 13 1 0 1.614776 -0.000171 -1.486856 14 6 0 1.103017 -1.220171 0.177062 15 1 0 1.112706 -1.300190 1.260927 16 1 0 1.328069 -2.147150 -0.344079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422002 3.5680902 2.2807098 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1566873771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758239. SCF Done: E(RB3LYP) = -234.543093037 A.U. after 1 cycles Convg = 0.2753D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.27D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.11D-14 4.52D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 69.66 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36757 -0.35433 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22870 -0.21272 Alpha virt. eigenvalues -- 0.00173 0.00849 0.09661 0.11580 0.12927 Alpha virt. eigenvalues -- 0.13499 0.14033 0.17726 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23227 0.23469 0.26874 0.32840 Alpha virt. eigenvalues -- 0.36270 0.40853 0.48514 0.49957 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64802 0.67155 0.70492 0.72818 Alpha virt. eigenvalues -- 0.78200 0.79565 0.83967 0.85406 0.87103 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89971 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95475 0.98041 1.01379 1.09323 Alpha virt. eigenvalues -- 1.13664 1.21496 1.21878 1.27789 1.42534 Alpha virt. eigenvalues -- 1.52996 1.53127 1.53263 1.60709 1.64522 Alpha virt. eigenvalues -- 1.73579 1.78185 1.81257 1.86666 1.89401 Alpha virt. eigenvalues -- 1.96337 2.01950 2.05468 2.05784 2.06435 Alpha virt. eigenvalues -- 2.07104 2.13718 2.17962 2.25903 2.25977 Alpha virt. eigenvalues -- 2.30136 2.31336 2.35457 2.50908 2.51901 Alpha virt. eigenvalues -- 2.56674 2.58143 2.76021 2.81150 2.85086 Alpha virt. eigenvalues -- 2.89330 4.11767 4.27094 4.29068 4.38722 Alpha virt. eigenvalues -- 4.42739 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092670 0.364836 0.370468 0.566537 -0.054237 -0.042817 2 H 0.364836 0.567531 -0.041536 -0.025868 -0.007039 0.005212 3 H 0.370468 -0.041536 0.575635 -0.035401 0.005751 -0.008933 4 C 0.566537 -0.025868 -0.035401 4.723901 0.377114 0.566543 5 H -0.054237 -0.007039 0.005751 0.377114 0.617650 -0.054238 6 C -0.042817 0.005212 -0.008933 0.566543 -0.054238 5.092656 7 H 0.005212 -0.000208 -0.000054 -0.025867 -0.007039 0.364837 8 H -0.008933 -0.000054 0.004999 -0.035404 0.005751 0.370468 9 C -0.021207 0.000207 0.001183 -0.023341 0.000339 0.107737 10 H 0.001183 -0.000008 -0.000174 -0.001342 -0.000052 -0.013128 11 H 0.000207 -0.000002 -0.000008 0.000375 0.000054 -0.007194 12 C -0.023341 0.000375 -0.001342 -0.041609 -0.001130 -0.023345 13 H 0.000339 0.000054 -0.000052 -0.001130 -0.000315 0.000339 14 C 0.107737 -0.007194 -0.013128 -0.023345 0.000339 -0.021204 15 H -0.013128 0.000863 -0.003868 -0.001342 -0.000052 0.001184 16 H -0.007196 -0.001475 0.000863 0.000375 0.000054 0.000207 7 8 9 10 11 12 1 C 0.005212 -0.008933 -0.021207 0.001183 0.000207 -0.023341 2 H -0.000208 -0.000054 0.000207 -0.000008 -0.000002 0.000375 3 H -0.000054 0.004999 0.001183 -0.000174 -0.000008 -0.001342 4 C -0.025867 -0.035404 -0.023341 -0.001342 0.000375 -0.041609 5 H -0.007039 0.005751 0.000339 -0.000052 0.000054 -0.001130 6 C 0.364837 0.370468 0.107737 -0.013128 -0.007194 -0.023345 7 H 0.567527 -0.041535 -0.007196 0.000863 -0.001475 0.000375 8 H -0.041535 0.575642 -0.013128 -0.003868 0.000863 -0.001342 9 C -0.007196 -0.013128 5.092670 0.370468 0.364836 0.566537 10 H 0.000863 -0.003868 0.370468 0.575635 -0.041536 -0.035401 11 H -0.001475 0.000863 0.364836 -0.041536 0.567531 -0.025868 12 C 0.000375 -0.001342 0.566537 -0.035401 -0.025868 4.723901 13 H 0.000054 -0.000052 -0.054237 0.005751 -0.007039 0.377114 14 C 0.000207 0.001184 -0.042817 -0.008933 0.005212 0.566543 15 H -0.000008 -0.000174 -0.008933 0.004999 -0.000054 -0.035404 16 H -0.000002 -0.000008 0.005212 -0.000054 -0.000208 -0.025867 13 14 15 16 1 C 0.000339 0.107737 -0.013128 -0.007196 2 H 0.000054 -0.007194 0.000863 -0.001475 3 H -0.000052 -0.013128 -0.003868 0.000863 4 C -0.001130 -0.023345 -0.001342 0.000375 5 H -0.000315 0.000339 -0.000052 0.000054 6 C 0.000339 -0.021204 0.001184 0.000207 7 H 0.000054 0.000207 -0.000008 -0.000002 8 H -0.000052 0.001184 -0.000174 -0.000008 9 C -0.054237 -0.042817 -0.008933 0.005212 10 H 0.005751 -0.008933 0.004999 -0.000054 11 H -0.007039 0.005212 -0.000054 -0.000208 12 C 0.377114 0.566543 -0.035404 -0.025867 13 H 0.617650 -0.054238 0.005751 -0.007039 14 C -0.054238 5.092656 0.370468 0.364837 15 H 0.005751 0.370468 0.575642 -0.041535 16 H -0.007039 0.364837 -0.041535 0.567527 Mulliken atomic charges: 1 1 C -0.338331 2 H 0.144305 3 H 0.145596 4 C -0.020196 5 H 0.117049 6 C -0.338323 7 H 0.144309 8 H 0.145591 9 C -0.338331 10 H 0.145596 11 H 0.144305 12 C -0.020196 13 H 0.117049 14 C -0.338324 15 H 0.145591 16 H 0.144309 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048430 4 C 0.096853 6 C -0.048423 9 C -0.048430 12 C 0.096853 14 C -0.048423 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081489 2 H -0.008566 3 H -0.013909 4 C -0.122209 5 H 0.004157 6 C 0.081513 7 H -0.008558 8 H -0.013916 9 C 0.081490 10 H -0.013909 11 H -0.008566 12 C -0.122210 13 H 0.004157 14 C 0.081512 15 H -0.013916 16 H -0.008558 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059014 2 H 0.000000 3 H 0.000000 4 C -0.118053 5 H 0.000000 6 C 0.059039 7 H 0.000000 8 H 0.000000 9 C 0.059014 10 H 0.000000 11 H 0.000000 12 C -0.118053 13 H 0.000000 14 C 0.059038 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.4626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4870 YY= -35.5679 ZZ= -35.6119 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5981 YY= 2.3211 ZZ= 2.2771 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 1.2147 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5280 XZZ= 0.0001 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0305 YYYY= -319.1226 ZZZZ= -94.8284 XXXY= 0.0011 XXXZ= 0.0028 YYYX= -0.0015 YYYZ= -0.0003 ZZZX= 0.0020 ZZZY= -0.0004 XXYY= -119.4665 XXZZ= -79.0001 YYZZ= -70.2654 XXYZ= -0.0001 YYXZ= 0.0007 ZZXY= 0.0011 N-N= 2.251566873771D+02 E-N=-9.924608748533D+02 KE= 2.321695357980D+02 Exact polarizability: 72.786 0.001 80.957 0.000 0.000 55.245 Approx polarizability: 124.856 0.002 140.124 -0.001 0.000 81.669 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 --- -530.5704 -8.0860 -0.0009 -0.0008 -0.0008 15.1616 Low frequencies --- 17.3752 135.5547 261.8483 ****** 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 -- -530.5704 135.4998 261.8483 Red. masses -- 9.1597 2.2434 6.7734 Frc consts -- 1.5192 0.0243 0.2736 IR Inten -- 0.3346 0.0000 0.2882 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.03 0.01 0.01 0.04 0.16 0.35 0.01 -0.01 2 1 0.20 0.01 0.02 -0.04 -0.04 0.33 0.28 0.02 -0.01 3 1 -0.15 -0.04 0.02 0.11 0.22 0.17 0.14 -0.02 -0.01 4 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.14 0.00 0.03 5 1 0.00 0.02 0.00 0.00 -0.19 0.00 0.20 0.00 0.01 6 6 -0.43 -0.03 -0.01 -0.01 0.04 -0.16 0.35 -0.01 -0.01 7 1 -0.20 0.01 -0.02 0.04 -0.04 -0.33 0.28 -0.02 -0.01 8 1 0.15 -0.04 -0.02 -0.11 0.22 -0.17 0.14 0.02 -0.01 9 6 0.43 -0.03 -0.01 -0.01 -0.04 0.16 -0.35 -0.01 -0.01 10 1 -0.15 -0.04 -0.02 -0.11 -0.22 0.17 -0.14 0.02 -0.01 11 1 0.20 0.01 -0.02 0.04 0.04 0.33 -0.28 -0.02 -0.01 12 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.14 0.00 0.03 13 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.20 0.00 0.01 14 6 -0.43 -0.03 0.01 0.01 -0.04 -0.16 -0.35 0.01 -0.01 15 1 0.15 -0.04 0.02 0.11 -0.22 -0.17 -0.14 -0.02 -0.01 16 1 -0.20 0.01 0.02 -0.04 0.04 -0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.4045 384.9939 401.5322 Red. masses -- 4.4919 2.0937 1.7248 Frc consts -- 0.3049 0.1828 0.1638 IR Inten -- 0.0000 6.3207 1.9709 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.02 -0.09 -0.03 2 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.27 3 1 0.21 0.16 -0.05 -0.25 0.06 0.09 -0.08 -0.37 -0.05 4 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 5 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 6 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 -0.21 0.16 0.05 -0.25 -0.06 0.09 -0.08 0.37 -0.05 9 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.02 -0.09 0.03 10 1 -0.21 -0.16 -0.05 -0.25 0.06 -0.09 -0.08 -0.37 0.05 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.27 12 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 13 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 14 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.02 0.09 0.03 15 1 0.21 -0.16 0.05 -0.25 -0.06 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 404.0467 437.1640 747.6049 Red. masses -- 2.0927 1.8405 1.4066 Frc consts -- 0.2013 0.2072 0.4632 IR Inten -- 0.1493 0.0659 0.0133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.05 0.03 0.09 0.02 0.00 -0.03 -0.01 2 1 0.07 -0.02 0.12 -0.01 -0.03 0.25 -0.38 -0.02 0.13 3 1 -0.17 0.19 0.06 0.11 0.32 0.04 0.22 0.08 -0.01 4 6 0.16 0.00 -0.12 -0.12 0.00 -0.08 0.13 0.00 0.00 5 1 0.49 0.00 -0.17 -0.30 0.00 -0.05 -0.23 0.00 0.06 6 6 -0.04 -0.04 0.05 0.03 -0.09 0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 -0.01 0.03 0.25 -0.38 0.02 0.13 8 1 -0.17 -0.19 0.06 0.11 -0.32 0.04 0.22 -0.08 -0.01 9 6 0.04 -0.04 0.05 -0.03 -0.09 0.02 0.00 0.03 -0.01 10 1 0.17 -0.19 0.06 -0.11 -0.32 0.04 -0.22 -0.08 -0.01 11 1 -0.07 0.02 0.12 0.01 0.03 0.25 0.38 0.02 0.13 12 6 -0.16 0.00 -0.12 0.12 0.00 -0.08 -0.13 0.00 0.00 13 1 -0.49 0.00 -0.17 0.30 0.00 -0.05 0.23 0.00 0.06 14 6 0.04 0.04 0.05 -0.03 0.09 0.02 0.00 -0.03 -0.01 15 1 0.17 0.19 0.06 -0.11 0.32 0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 0.01 -0.03 0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.5269 783.2821 831.8085 Red. masses -- 1.4515 1.1066 1.0966 Frc consts -- 0.5064 0.4000 0.4470 IR Inten -- 39.7866 1.7052 23.3134 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 0.02 -0.01 -0.04 0.00 -0.03 0.02 2 1 0.39 -0.01 -0.06 -0.28 -0.07 0.19 -0.38 0.06 0.02 3 1 -0.14 -0.03 0.02 0.30 0.19 -0.03 -0.30 -0.05 0.02 4 6 -0.13 0.00 0.01 0.00 -0.01 0.00 0.00 0.05 0.00 5 1 0.35 0.00 -0.08 0.00 0.06 0.00 0.00 0.07 0.00 6 6 0.03 -0.03 0.02 -0.02 -0.01 0.04 0.00 -0.03 -0.02 7 1 0.39 0.01 -0.06 0.28 -0.07 -0.19 0.38 0.06 -0.02 8 1 -0.14 0.03 0.02 -0.30 0.19 0.03 0.30 -0.05 -0.02 9 6 0.03 0.03 -0.02 0.02 -0.01 0.04 0.00 -0.03 -0.02 10 1 -0.14 -0.03 -0.02 0.30 0.19 0.03 -0.30 -0.05 -0.02 11 1 0.39 -0.01 0.06 -0.28 -0.07 -0.19 -0.38 0.06 -0.02 12 6 -0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 0.05 0.00 13 1 0.35 0.00 0.08 0.00 0.06 0.00 0.00 0.07 0.00 14 6 0.03 -0.03 -0.02 -0.02 -0.01 -0.04 0.00 -0.03 0.02 15 1 -0.14 0.03 -0.02 -0.30 0.19 -0.03 0.30 -0.05 0.02 16 1 0.39 0.01 0.06 0.28 -0.07 0.19 0.38 0.06 0.02 13 14 15 A A A Frequencies -- 865.0273 960.7018 982.0032 Red. masses -- 1.1891 1.0634 1.2359 Frc consts -- 0.5242 0.5783 0.7022 IR Inten -- 0.0000 0.0000 2.4293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 0.01 0.01 0.03 0.04 -0.02 -0.01 2 1 0.30 0.08 -0.17 -0.20 0.17 -0.16 -0.35 0.02 0.07 3 1 -0.29 -0.16 0.04 0.22 -0.28 0.01 -0.28 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.01 5 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.28 0.00 -0.06 6 6 0.00 0.03 -0.06 -0.01 0.01 -0.03 0.04 0.02 -0.01 7 1 -0.30 0.08 0.17 0.20 0.17 0.16 -0.35 -0.02 0.07 8 1 0.29 -0.16 -0.04 -0.22 -0.28 -0.01 -0.28 -0.02 0.00 9 6 0.00 -0.02 0.06 -0.01 -0.01 0.03 -0.04 0.02 -0.01 10 1 0.29 0.16 0.04 -0.22 0.28 0.01 0.28 -0.02 0.00 11 1 -0.30 -0.08 -0.17 0.20 -0.17 -0.16 0.35 -0.02 0.07 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 0.01 13 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.28 0.00 -0.06 14 6 0.00 -0.03 -0.06 0.01 -0.01 -0.03 -0.04 -0.02 -0.01 15 1 -0.29 0.16 -0.04 0.22 0.28 -0.01 0.28 0.02 0.00 16 1 0.30 -0.08 0.17 -0.20 -0.17 0.16 0.35 0.02 0.07 16 17 18 A A A Frequencies -- 989.4793 1013.1398 1020.3278 Red. masses -- 1.0830 1.3885 1.2413 Frc consts -- 0.6247 0.8397 0.7614 IR Inten -- 0.0936 0.2411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 2 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 3 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 5 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 6 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 8 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 9 6 -0.01 -0.02 0.03 0.07 0.04 0.01 0.07 -0.01 0.00 10 1 -0.24 0.27 0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 11 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 12 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 13 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 14 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 19 20 21 A A A Frequencies -- 1037.4456 1040.7834 1080.0812 Red. masses -- 1.4369 1.4141 1.3453 Frc consts -- 0.9112 0.9025 0.9246 IR Inten -- 0.1730 42.6141 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.02 -0.01 0.08 0.03 -0.01 0.08 -0.01 2 1 0.11 -0.25 0.21 0.13 0.18 -0.20 -0.13 0.16 -0.10 3 1 0.24 0.08 0.00 -0.20 -0.07 0.01 0.31 -0.03 -0.03 4 6 -0.05 0.00 0.00 0.06 0.00 -0.01 -0.03 0.00 0.05 5 1 0.34 0.00 -0.07 -0.45 0.00 0.09 0.43 0.00 -0.03 6 6 -0.01 0.09 -0.02 -0.01 -0.08 0.03 -0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 0.13 -0.18 -0.20 -0.13 -0.16 -0.10 8 1 0.24 -0.08 0.00 -0.20 0.07 0.01 0.31 0.03 -0.03 9 6 0.01 0.09 -0.02 -0.01 0.08 -0.03 0.01 -0.08 -0.01 10 1 -0.24 -0.08 0.00 -0.20 -0.07 -0.01 -0.31 0.03 -0.03 11 1 -0.11 0.25 0.21 0.14 0.18 0.20 0.13 -0.16 -0.10 12 6 0.05 0.00 0.00 0.06 0.00 0.01 0.03 0.00 0.05 13 1 -0.34 0.00 -0.07 -0.45 0.00 -0.09 -0.43 0.00 -0.03 14 6 0.01 -0.09 -0.02 -0.01 -0.08 -0.03 0.01 0.08 -0.01 15 1 -0.24 0.08 0.00 -0.20 0.07 -0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 0.13 -0.18 0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.3802 1284.8679 1286.6648 Red. masses -- 1.3304 1.3793 2.1733 Frc consts -- 0.9166 1.3416 2.1198 IR Inten -- 7.2713 0.8683 0.2263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 2 1 -0.06 0.18 -0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 3 1 0.37 -0.09 -0.02 0.18 -0.21 0.05 -0.04 0.43 -0.07 4 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 0.17 5 1 0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 0.18 6 6 -0.04 -0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 7 1 -0.06 -0.18 -0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 8 1 0.37 0.09 -0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 9 6 -0.04 0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 10 1 0.37 -0.09 0.02 0.18 -0.21 -0.05 -0.04 0.43 0.07 11 1 -0.06 0.18 0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 12 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 -0.17 13 1 0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 -0.18 14 6 -0.04 -0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 15 1 0.37 0.09 0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 -0.06 -0.18 0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9477 1305.2666 1447.7155 Red. masses -- 2.0191 1.2587 1.3209 Frc consts -- 1.9918 1.2635 1.6311 IR Inten -- 0.5651 0.0000 3.9939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 2 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 3 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 4 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 5 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 6 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 9 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 10 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 12 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 13 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 14 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1283 1542.4747 1556.7163 Red. masses -- 1.1880 1.3406 1.2923 Frc consts -- 1.4923 1.8793 1.8451 IR Inten -- 0.0000 0.3413 5.4688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 2 1 -0.03 0.20 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 3 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 4 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 5 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 6 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 7 1 0.03 0.19 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 8 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 9 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 10 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 11 1 0.03 -0.20 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 12 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 13 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 14 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 15 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 16 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2066 1639.2493 3134.8384 Red. masses -- 1.8789 3.4702 1.0844 Frc consts -- 2.7468 5.4941 6.2785 IR Inten -- 0.2016 0.0000 8.5990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 2 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 3 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 4 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 5 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 6 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 8 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 9 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 10 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 11 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 12 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 13 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 14 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 15 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 16 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 34 35 36 A A A Frequencies -- 3138.0430 3147.7733 3151.7393 Red. masses -- 1.0856 1.0583 1.0615 Frc consts -- 6.2986 6.1780 6.2124 IR Inten -- 33.3452 0.0000 10.6988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 2 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 3 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 4 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 6 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 9 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 11 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 12 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 14 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.2697 3162.8944 3226.1220 Red. masses -- 1.0553 1.0596 1.1165 Frc consts -- 6.1977 6.2454 6.8468 IR Inten -- 31.5338 5.3156 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 2 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 3 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 6 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 9 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 14 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2116 3237.4405 3241.2089 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2106 14.6173 48.4198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 3 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 6 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 9 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 10 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 14 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 406.27192 505.80032 791.30682 X 1.00000 0.00002 0.00001 Y -0.00002 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17124 0.10946 Rotational constants (GHZ): 4.44220 3.56809 2.28071 1 imaginary frequencies ignored. Zero-point vibrational energy 369549.5 (Joules/Mol) 88.32446 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.95 376.74 488.33 553.92 577.71 (Kelvin) 581.33 628.98 1075.64 1107.18 1126.97 1196.79 1244.58 1382.23 1412.88 1423.64 1457.68 1468.02 1492.65 1497.45 1553.99 1555.86 1848.64 1851.22 1861.70 1877.99 2082.94 2100.80 2219.27 2239.76 2266.37 2358.51 4510.33 4514.94 4528.94 4534.64 4542.60 4550.69 4641.66 4643.23 4657.95 4663.37 Zero-point correction= 0.140754 (Hartree/Particle) Thermal correction to Energy= 0.147088 Thermal correction to Enthalpy= 0.148032 Thermal correction to Gibbs Free Energy= 0.111345 Sum of electronic and zero-point Energies= -234.402339 Sum of electronic and thermal Energies= -234.396005 Sum of electronic and thermal Enthalpies= -234.395061 Sum of electronic and thermal Free Energies= -234.431748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.299 24.516 77.214 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.521 18.554 11.496 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.649 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.019 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.609602D-51 -51.214954 -117.926789 Total V=0 0.336704D+14 13.527249 31.147641 Vib (Bot) 0.144488D-63 -63.840168 -146.997419 Vib (Bot) 1 0.150243D+01 0.176794 0.407083 Vib (Bot) 2 0.741096D+00 -0.130126 -0.299625 Vib (Bot) 3 0.547297D+00 -0.261777 -0.602764 Vib (Bot) 4 0.467986D+00 -0.329767 -0.759317 Vib (Bot) 5 0.443392D+00 -0.353212 -0.813300 Vib (Bot) 6 0.439818D+00 -0.356727 -0.821395 Vib (Bot) 7 0.396329D+00 -0.401944 -0.925511 Vib (V=0) 0.798058D+01 0.902035 2.077011 Vib (V=0) 1 0.208344D+01 0.318782 0.734022 Vib (V=0) 2 0.139399D+01 0.144261 0.332172 Vib (V=0) 3 0.124131D+01 0.093879 0.216163 Vib (V=0) 4 0.118484D+01 0.073661 0.169611 Vib (V=0) 5 0.116828D+01 0.067547 0.155532 Vib (V=0) 6 0.116591D+01 0.066666 0.153504 Vib (V=0) 7 0.113803D+01 0.056152 0.129295 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144350D+06 5.159417 11.879996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010775 -0.000007835 0.000010028 2 1 0.000008585 -0.000001747 0.000000148 3 1 0.000006410 -0.000001981 -0.000008429 4 6 0.000015804 -0.000000093 -0.000018192 5 1 -0.000002327 -0.000000014 0.000016569 6 6 0.000010369 0.000009177 0.000009326 7 1 0.000008743 0.000002398 -0.000001046 8 1 0.000006138 0.000000384 -0.000008404 9 6 -0.000010772 0.000007754 0.000009981 10 1 -0.000006433 0.000002018 -0.000008419 11 1 -0.000008576 0.000001759 0.000000179 12 6 -0.000015806 -0.000000062 -0.000018251 13 1 0.000002315 0.000000043 0.000016587 14 6 -0.000010377 -0.000009121 0.000009443 15 1 -0.000006091 -0.000000396 -0.000008440 16 1 -0.000008758 -0.000002285 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018251 RMS 0.000008667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016738 RMS 0.000003606 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 --- -0.01495 0.00192 0.00354 0.00500 0.00608 Eigenvalues --- 0.01027 0.01124 0.01223 0.01353 0.01395 Eigenvalues --- 0.01431 0.01546 0.01559 0.01603 0.02098 Eigenvalues --- 0.02296 0.03136 0.04303 0.05524 0.05791 Eigenvalues --- 0.07579 0.07585 0.08224 0.08688 0.08800 Eigenvalues --- 0.09503 0.09554 0.09595 0.26584 0.27176 Eigenvalues --- 0.27247 0.27300 0.27816 0.28278 0.30232 Eigenvalues --- 0.31002 0.34389 0.34847 0.35592 0.36701 Eigenvalues --- 0.38197 0.50518 Eigenvectors required to have negative eigenvalues: R14 R4 R16 R7 R17 1 -0.33993 0.33993 -0.23878 0.23878 -0.23876 R6 R18 R5 R8 R15 1 0.23876 -0.13679 0.13679 0.13675 -0.13675 Angle between quadratic step and forces= 65.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019050 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R2 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R3 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R4 4.16903 0.00001 0.00000 0.00119 0.00119 4.17022 R5 4.66400 0.00000 0.00000 0.00080 0.00080 4.66480 R6 5.01459 0.00001 0.00000 0.00123 0.00123 5.01581 R7 5.01467 0.00001 0.00000 0.00115 0.00115 5.01582 R8 4.66390 0.00000 0.00000 0.00090 0.00090 4.66480 R9 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R10 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R11 5.39841 0.00001 0.00000 0.00054 0.00054 5.39896 R12 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R14 4.16903 0.00001 0.00000 0.00119 0.00119 4.17022 R15 4.66390 0.00000 0.00000 0.00090 0.00090 4.66480 R16 5.01467 0.00001 0.00000 0.00115 0.00115 5.01582 R17 5.01459 0.00001 0.00000 0.00123 0.00123 5.01581 R18 4.66400 0.00000 0.00000 0.00080 0.00080 4.66480 R19 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R20 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R21 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R22 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R23 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R24 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R25 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.99707 0.00000 0.00000 0.00006 0.00006 1.99713 A2 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A3 1.94862 0.00000 0.00000 -0.00006 -0.00006 1.94856 A4 1.36706 0.00000 0.00000 0.00015 0.00015 1.36721 A5 2.07587 0.00000 0.00000 0.00002 0.00002 2.07589 A6 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 A7 1.75000 0.00000 0.00000 -0.00005 -0.00005 1.74995 A8 1.80645 0.00000 0.00000 -0.00014 -0.00014 1.80632 A9 2.00816 0.00000 0.00000 -0.00009 -0.00009 2.00807 A10 2.02292 0.00000 0.00000 -0.00025 -0.00025 2.02267 A11 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A12 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A13 2.13398 -0.00001 0.00000 0.00004 0.00004 2.13401 A14 1.33514 0.00000 0.00000 0.00013 0.00013 1.33528 A15 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A16 1.74250 0.00000 0.00000 0.00006 0.00006 1.74256 A17 1.33516 0.00000 0.00000 0.00011 0.00011 1.33527 A18 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A19 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A20 1.80643 0.00000 0.00000 -0.00011 -0.00011 1.80632 A21 2.00829 0.00000 0.00000 -0.00022 -0.00022 2.00807 A22 2.02276 0.00000 0.00000 -0.00010 -0.00010 2.02267 A23 1.99708 0.00000 0.00000 0.00005 0.00005 1.99713 A24 1.94842 0.00000 0.00000 0.00013 0.00013 1.94856 A25 1.36702 0.00000 0.00000 0.00018 0.00018 1.36720 A26 1.12378 0.00000 0.00000 -0.00004 -0.00004 1.12374 A27 1.75018 0.00000 0.00000 -0.00023 -0.00023 1.74995 A28 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A29 1.80645 0.00000 0.00000 -0.00014 -0.00014 1.80632 A30 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A31 1.74999 0.00000 0.00000 -0.00004 -0.00004 1.74995 A32 1.36706 0.00000 0.00000 0.00015 0.00015 1.36721 A33 2.02292 0.00000 0.00000 -0.00025 -0.00025 2.02267 A34 1.12374 0.00000 0.00000 0.00000 0.00000 1.12374 A35 1.94862 0.00000 0.00000 -0.00006 -0.00006 1.94856 A36 2.00816 0.00000 0.00000 -0.00009 -0.00009 2.00807 A37 1.99707 0.00000 0.00000 0.00006 0.00006 1.99713 A38 2.07587 0.00000 0.00000 0.00002 0.00002 2.07589 A39 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A40 1.33514 0.00000 0.00000 0.00013 0.00013 1.33528 A41 1.74250 0.00000 0.00000 0.00006 0.00006 1.74256 A42 1.33516 0.00000 0.00000 0.00011 0.00011 1.33527 A43 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A44 2.13398 -0.00001 0.00000 0.00004 0.00004 2.13401 A45 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A46 1.80643 0.00000 0.00000 -0.00011 -0.00011 1.80632 A47 0.72626 0.00000 0.00000 -0.00016 -0.00016 0.72611 A48 2.02276 0.00000 0.00000 -0.00010 -0.00010 2.02267 A49 1.75018 0.00000 0.00000 -0.00023 -0.00023 1.74995 A50 1.36702 0.00000 0.00000 0.00018 0.00018 1.36720 A51 2.00829 0.00000 0.00000 -0.00022 -0.00022 2.00807 A52 1.12378 0.00000 0.00000 -0.00004 -0.00004 1.12374 A53 1.94842 0.00000 0.00000 0.00013 0.00013 1.94856 A54 2.07584 0.00000 0.00000 0.00005 0.00005 2.07589 A55 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A56 1.99708 0.00000 0.00000 0.00005 0.00005 1.99713 D1 -0.31780 0.00000 0.00000 0.00008 0.00008 -0.31772 D2 -3.08317 0.00000 0.00000 -0.00027 -0.00027 -3.08344 D3 -1.96303 0.00000 0.00000 -0.00004 -0.00004 -1.96307 D4 -2.92333 0.00000 0.00000 -0.00014 -0.00014 -2.92347 D5 0.59448 0.00000 0.00000 -0.00049 -0.00049 0.59399 D6 1.71463 0.00000 0.00000 -0.00026 -0.00026 1.71437 D7 1.64531 0.00000 0.00000 0.00004 0.00004 1.64535 D8 -1.12006 0.00000 0.00000 -0.00032 -0.00032 -1.12038 D9 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00000 D10 2.07996 0.00000 0.00000 -0.00011 -0.00011 2.07984 D11 -0.68542 0.00000 0.00000 -0.00047 -0.00047 -0.68588 D12 0.43473 0.00000 0.00000 -0.00023 -0.00023 0.43449 D13 1.27128 0.00000 0.00000 0.00014 0.00014 1.27141 D14 -1.49410 0.00000 0.00000 -0.00022 -0.00022 -1.49432 D15 -0.37395 0.00000 0.00000 0.00001 0.00001 -0.37394 D16 -0.00018 0.00000 0.00000 0.00017 0.00017 0.00000 D17 3.08327 0.00000 0.00000 0.00018 0.00018 3.08345 D18 -0.59436 0.00000 0.00000 0.00038 0.00038 -0.59398 D19 1.12022 0.00000 0.00000 0.00016 0.00016 1.12038 D20 0.68564 0.00000 0.00000 0.00025 0.00025 0.68589 D21 1.49431 0.00000 0.00000 0.00001 0.00001 1.49432 D22 0.31790 0.00000 0.00000 -0.00018 -0.00018 0.31772 D23 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D24 -1.64515 0.00000 0.00000 -0.00020 -0.00020 -1.64535 D25 -2.07973 0.00000 0.00000 -0.00011 -0.00011 -2.07984 D26 -1.27106 0.00000 0.00000 -0.00035 -0.00035 -1.27141 D27 1.96314 0.00000 0.00000 -0.00007 -0.00007 1.96307 D28 -1.71449 0.00000 0.00000 0.00013 0.00013 -1.71436 D29 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00000 D30 -0.43449 0.00000 0.00000 0.00001 0.00001 -0.43449 D31 0.37418 0.00000 0.00000 -0.00024 -0.00024 0.37394 D32 -2.24262 0.00000 0.00000 0.00021 0.00021 -2.24241 D33 2.02022 0.00000 0.00000 0.00017 0.00017 2.02039 D34 -0.00014 0.00000 0.00000 0.00013 0.00013 0.00000 D35 2.02022 0.00000 0.00000 0.00017 0.00017 2.02039 D36 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D37 -2.02049 0.00000 0.00000 0.00009 0.00009 -2.02039 D38 -0.00014 0.00000 0.00000 0.00013 0.00013 0.00000 D39 -2.02049 0.00000 0.00000 0.00009 0.00009 -2.02039 D40 2.24235 0.00000 0.00000 0.00005 0.00005 2.24240 D41 -0.00018 0.00000 0.00000 0.00017 0.00017 0.00000 D42 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00000 D43 1.64531 0.00000 0.00000 0.00004 0.00004 1.64535 D44 -1.12006 0.00000 0.00000 -0.00032 -0.00032 -1.12038 D45 -0.37395 0.00000 0.00000 0.00001 0.00001 -0.37394 D46 1.27128 0.00000 0.00000 0.00014 0.00014 1.27141 D47 -1.49410 0.00000 0.00000 -0.00022 -0.00022 -1.49432 D48 0.43473 0.00000 0.00000 -0.00023 -0.00023 0.43449 D49 2.07995 0.00000 0.00000 -0.00011 -0.00011 2.07984 D50 -0.68542 0.00000 0.00000 -0.00047 -0.00047 -0.68588 D51 1.71463 0.00000 0.00000 -0.00026 -0.00026 1.71437 D52 -2.92333 0.00000 0.00000 -0.00014 -0.00014 -2.92347 D53 0.59448 0.00000 0.00000 -0.00049 -0.00049 0.59399 D54 -1.96303 0.00000 0.00000 -0.00004 -0.00004 -1.96307 D55 -0.31780 0.00000 0.00000 0.00008 0.00008 -0.31772 D56 -3.08317 0.00000 0.00000 -0.00027 -0.00027 -3.08344 D57 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00000 D58 0.37418 0.00000 0.00000 -0.00024 -0.00024 0.37394 D59 -0.43449 0.00000 0.00000 0.00001 0.00001 -0.43449 D60 -1.71450 0.00000 0.00000 0.00013 0.00013 -1.71436 D61 1.96314 0.00000 0.00000 -0.00007 -0.00007 1.96307 D62 1.12022 0.00000 0.00000 0.00016 0.00016 1.12038 D63 1.49431 0.00000 0.00000 0.00001 0.00001 1.49432 D64 0.68564 0.00000 0.00000 0.00025 0.00025 0.68589 D65 -0.59436 0.00000 0.00000 0.00038 0.00038 -0.59398 D66 3.08327 0.00000 0.00000 0.00018 0.00018 3.08345 D67 -1.64515 0.00000 0.00000 -0.00020 -0.00020 -1.64535 D68 -1.27106 0.00000 0.00000 -0.00035 -0.00035 -1.27141 D69 -2.07973 0.00000 0.00000 -0.00011 -0.00011 -2.07984 D70 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D71 0.31790 0.00000 0.00000 -0.00018 -0.00018 0.31772 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000755 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-3.596575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3933 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2062 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4681 -DE/DX = 0.0 ! ! R6 R(1,16) 2.6536 -DE/DX = 0.0 ! ! R7 R(2,14) 2.6536 -DE/DX = 0.0 ! ! R8 R(3,14) 2.468 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0912 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 2.8567 -DE/DX = 0.0 ! ! R12 R(6,7) 1.087 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R14 R(6,9) 2.2062 -DE/DX = 0.0 ! ! R15 R(6,10) 2.468 -DE/DX = 0.0 ! ! R16 R(6,11) 2.6536 -DE/DX = 0.0 ! ! R17 R(7,9) 2.6536 -DE/DX = 0.0 ! ! R18 R(8,9) 2.4681 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R20 R(9,11) 1.087 -DE/DX = 0.0 ! ! R21 R(9,12) 1.3933 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R23 R(12,14) 1.3932 -DE/DX = 0.0 ! ! R24 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R25 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4236 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7235 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.6478 -DE/DX = 0.0 ! ! A4 A(2,1,16) 78.3267 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.9384 -DE/DX = 0.0 ! ! A6 A(3,1,15) 64.3853 -DE/DX = 0.0 ! ! A7 A(3,1,16) 100.2673 -DE/DX = 0.0 ! ! A8 A(4,1,14) 103.5021 -DE/DX = 0.0 ! ! A9 A(4,1,15) 115.0589 -DE/DX = 0.0 ! ! A10 A(4,1,16) 115.9047 -DE/DX = 0.0 ! ! A11 A(15,1,16) 41.6121 -DE/DX = 0.0 ! ! A12 A(1,4,5) 117.1443 -DE/DX = 0.0 ! ! A13 A(1,4,6) 122.2678 -DE/DX = 0.0 ! ! A14 A(1,4,12) 76.498 -DE/DX = 0.0 ! ! A15 A(5,4,6) 117.1443 -DE/DX = 0.0 ! ! A16 A(5,4,12) 99.8381 -DE/DX = 0.0 ! ! A17 A(6,4,12) 76.4992 -DE/DX = 0.0 ! ! A18 A(4,6,7) 119.7253 -DE/DX = 0.0 ! ! A19 A(4,6,8) 118.9368 -DE/DX = 0.0 ! ! A20 A(4,6,9) 103.5007 -DE/DX = 0.0 ! ! A21 A(4,6,10) 115.0666 -DE/DX = 0.0 ! ! A22 A(4,6,11) 115.8958 -DE/DX = 0.0 ! ! A23 A(7,6,8) 114.424 -DE/DX = 0.0 ! ! A24 A(7,6,10) 111.6364 -DE/DX = 0.0 ! ! A25 A(7,6,11) 78.3245 -DE/DX = 0.0 ! ! A26 A(8,6,10) 64.3878 -DE/DX = 0.0 ! ! A27 A(8,6,11) 100.2779 -DE/DX = 0.0 ! ! A28 A(10,6,11) 41.6119 -DE/DX = 0.0 ! ! A29 A(6,9,12) 103.5021 -DE/DX = 0.0 ! ! A30 A(7,9,8) 41.6122 -DE/DX = 0.0 ! ! A31 A(7,9,10) 100.2673 -DE/DX = 0.0 ! ! A32 A(7,9,11) 78.3267 -DE/DX = 0.0 ! ! A33 A(7,9,12) 115.9047 -DE/DX = 0.0 ! ! A34 A(8,9,10) 64.3853 -DE/DX = 0.0 ! ! A35 A(8,9,11) 111.6478 -DE/DX = 0.0 ! ! A36 A(8,9,12) 115.0589 -DE/DX = 0.0 ! ! A37 A(10,9,11) 114.4236 -DE/DX = 0.0 ! ! A38 A(10,9,12) 118.9385 -DE/DX = 0.0 ! ! A39 A(11,9,12) 119.7234 -DE/DX = 0.0 ! ! A40 A(4,12,9) 76.498 -DE/DX = 0.0 ! ! A41 A(4,12,13) 99.8381 -DE/DX = 0.0 ! ! A42 A(4,12,14) 76.4992 -DE/DX = 0.0 ! ! A43 A(9,12,13) 117.1443 -DE/DX = 0.0 ! ! A44 A(9,12,14) 122.2678 -DE/DX = 0.0 ! ! A45 A(13,12,14) 117.1443 -DE/DX = 0.0 ! ! A46 A(1,14,12) 103.5007 -DE/DX = 0.0 ! ! A47 A(2,14,3) 41.6119 -DE/DX = 0.0 ! ! A48 A(2,14,12) 115.8958 -DE/DX = 0.0 ! ! A49 A(2,14,15) 100.2779 -DE/DX = 0.0 ! ! A50 A(2,14,16) 78.3245 -DE/DX = 0.0 ! ! A51 A(3,14,12) 115.0666 -DE/DX = 0.0 ! ! A52 A(3,14,15) 64.3878 -DE/DX = 0.0 ! ! A53 A(3,14,16) 111.6364 -DE/DX = 0.0 ! ! A54 A(12,14,15) 118.9368 -DE/DX = 0.0 ! ! A55 A(12,14,16) 119.7253 -DE/DX = 0.0 ! ! A56 A(15,14,16) 114.424 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -18.2086 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -176.6527 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -112.4732 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -167.4945 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 34.0614 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 98.2409 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 94.2696 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -64.1746 -DE/DX = 0.0 ! ! D9 D(14,1,4,12) 0.0049 -DE/DX = 0.0 ! ! D10 D(15,1,4,5) 119.1726 -DE/DX = 0.0 ! ! D11 D(15,1,4,6) -39.2715 -DE/DX = 0.0 ! ! D12 D(15,1,4,12) 24.908 -DE/DX = 0.0 ! ! D13 D(16,1,4,5) 72.8388 -DE/DX = 0.0 ! ! D14 D(16,1,4,6) -85.6054 -DE/DX = 0.0 ! ! D15 D(16,1,4,12) -21.4259 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -0.0101 -DE/DX = 0.0 ! ! D17 D(1,4,6,7) 176.6583 -DE/DX = 0.0 ! ! D18 D(1,4,6,8) -34.0544 -DE/DX = 0.0 ! ! D19 D(1,4,6,9) 64.1838 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) 39.2842 -DE/DX = 0.0 ! ! D21 D(1,4,6,11) 85.6179 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 18.2142 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 167.5015 -DE/DX = 0.0 ! ! D24 D(5,4,6,9) -94.2603 -DE/DX = 0.0 ! ! D25 D(5,4,6,10) -119.1599 -DE/DX = 0.0 ! ! D26 D(5,4,6,11) -72.8262 -DE/DX = 0.0 ! ! D27 D(12,4,6,7) 112.4794 -DE/DX = 0.0 ! ! D28 D(12,4,6,8) -98.2333 -DE/DX = 0.0 ! ! D29 D(12,4,6,9) 0.0049 -DE/DX = 0.0 ! ! D30 D(12,4,6,10) -24.8947 -DE/DX = 0.0 ! ! D31 D(12,4,6,11) 21.439 -DE/DX = 0.0 ! ! D32 D(1,4,12,9) -128.4925 -DE/DX = 0.0 ! ! D33 D(1,4,12,13) 115.7499 -DE/DX = 0.0 ! ! D34 D(1,4,12,14) -0.0078 -DE/DX = 0.0 ! ! D35 D(5,4,12,9) 115.7499 -DE/DX = 0.0 ! ! D36 D(5,4,12,13) -0.0077 -DE/DX = 0.0 ! ! D37 D(5,4,12,14) -115.7654 -DE/DX = 0.0 ! ! D38 D(6,4,12,9) -0.0078 -DE/DX = 0.0 ! ! D39 D(6,4,12,13) -115.7654 -DE/DX = 0.0 ! ! D40 D(6,4,12,14) 128.4769 -DE/DX = 0.0 ! ! D41 D(4,6,9,12) -0.0101 -DE/DX = 0.0 ! ! D42 D(6,9,12,4) 0.0049 -DE/DX = 0.0 ! ! D43 D(6,9,12,13) 94.2695 -DE/DX = 0.0 ! ! D44 D(6,9,12,14) -64.1746 -DE/DX = 0.0 ! ! D45 D(7,9,12,4) -21.4259 -DE/DX = 0.0 ! ! D46 D(7,9,12,13) 72.8387 -DE/DX = 0.0 ! ! D47 D(7,9,12,14) -85.6054 -DE/DX = 0.0 ! ! D48 D(8,9,12,4) 24.908 -DE/DX = 0.0 ! ! D49 D(8,9,12,13) 119.1726 -DE/DX = 0.0 ! ! D50 D(8,9,12,14) -39.2715 -DE/DX = 0.0 ! ! D51 D(10,9,12,4) 98.2409 -DE/DX = 0.0 ! ! D52 D(10,9,12,13) -167.4945 -DE/DX = 0.0 ! ! D53 D(10,9,12,14) 34.0614 -DE/DX = 0.0 ! ! D54 D(11,9,12,4) -112.4732 -DE/DX = 0.0 ! ! D55 D(11,9,12,13) -18.2086 -DE/DX = 0.0 ! ! D56 D(11,9,12,14) -176.6527 -DE/DX = 0.0 ! ! D57 D(4,12,14,1) 0.0049 -DE/DX = 0.0 ! ! D58 D(4,12,14,2) 21.439 -DE/DX = 0.0 ! ! D59 D(4,12,14,3) -24.8947 -DE/DX = 0.0 ! ! D60 D(4,12,14,15) -98.2334 -DE/DX = 0.0 ! ! D61 D(4,12,14,16) 112.4794 -DE/DX = 0.0 ! ! D62 D(9,12,14,1) 64.1838 -DE/DX = 0.0 ! ! D63 D(9,12,14,2) 85.6179 -DE/DX = 0.0 ! ! D64 D(9,12,14,3) 39.2842 -DE/DX = 0.0 ! ! D65 D(9,12,14,15) -34.0545 -DE/DX = 0.0 ! ! D66 D(9,12,14,16) 176.6583 -DE/DX = 0.0 ! ! D67 D(13,12,14,1) -94.2603 -DE/DX = 0.0 ! ! D68 D(13,12,14,2) -72.8262 -DE/DX = 0.0 ! ! D69 D(13,12,14,3) -119.1599 -DE/DX = 0.0 ! ! D70 D(13,12,14,15) 167.5014 -DE/DX = 0.0 ! ! 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A. LINCOLN Job cpu time: 0 days 0 hours 5 minutes 57.3 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 10 16:32:04 2013.