Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65088/Gau-28222.inp -scrdir=/home/scan-user-1/run/65088/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28223. 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 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2857094.cx1b/rwf --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.94429 -0.56807 -2.00778 C 1.91158 0.74233 -1.90139 H 2.86662 -1.11682 -1.97754 H 1.05018 -1.14981 -2.1298 H 0.98925 1.29108 -1.93163 H 2.80569 1.32406 -1.77938 C 1.93838 1.76168 0.04802 C 3.0056 0.98473 0.07009 H 2.02894 2.82973 0.001 H 0.93836 1.37315 0.07548 C 3.02129 -0.49196 0.13359 H 3.97711 1.44418 0.03987 C 1.97082 -1.2904 0.17926 H 4.00236 -0.9316 0.14204 H 0.96275 -0.92225 0.17418 H 2.08405 -2.35638 0.22401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3151 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0737 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0737 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.3982 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3034 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4186 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0737 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0737 calculate D2E/DX2 analytically ! ! R9 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R10 R(2,8) 2.2677 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.292 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.2071 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.3419 calculate D2E/DX2 analytically ! ! R14 R(5,7) 2.2453 calculate D2E/DX2 analytically ! ! R15 R(6,7) 2.0696 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.8909 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3203 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.0729 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0732 calculate D2E/DX2 analytically ! ! R20 R(8,11) 1.4781 calculate D2E/DX2 analytically ! ! R21 R(8,12) 1.0751 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.3203 calculate D2E/DX2 analytically ! ! R23 R(11,14) 1.0751 calculate D2E/DX2 analytically ! ! R24 R(13,15) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(13,16) 1.0729 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.8947 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8947 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 84.6818 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 103.6474 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 93.6027 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 116.2105 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 104.3813 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 119.5161 calculate D2E/DX2 analytically ! ! A9 A(4,1,13) 86.9954 calculate D2E/DX2 analytically ! ! A10 A(4,1,15) 71.6527 calculate D2E/DX2 analytically ! ! A11 A(11,1,15) 51.783 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 121.8947 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 121.8947 calculate D2E/DX2 analytically ! ! A14 A(1,2,7) 122.2122 calculate D2E/DX2 analytically ! ! A15 A(1,2,8) 99.4877 calculate D2E/DX2 analytically ! ! A16 A(1,2,10) 110.7677 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 116.2105 calculate D2E/DX2 analytically ! ! A18 A(5,2,8) 112.6001 calculate D2E/DX2 analytically ! ! A19 A(5,2,10) 61.2392 calculate D2E/DX2 analytically ! ! A20 A(6,2,10) 96.1115 calculate D2E/DX2 analytically ! ! A21 A(8,2,10) 54.9405 calculate D2E/DX2 analytically ! ! A22 A(2,7,9) 115.0517 calculate D2E/DX2 analytically ! ! A23 A(5,7,6) 49.7829 calculate D2E/DX2 analytically ! ! A24 A(5,7,8) 103.4794 calculate D2E/DX2 analytically ! ! A25 A(5,7,9) 101.8696 calculate D2E/DX2 analytically ! ! A26 A(5,7,10) 63.4348 calculate D2E/DX2 analytically ! ! A27 A(6,7,9) 97.8411 calculate D2E/DX2 analytically ! ! A28 A(6,7,10) 109.6664 calculate D2E/DX2 analytically ! ! A29 A(8,7,9) 121.2197 calculate D2E/DX2 analytically ! ! A30 A(8,7,10) 122.6663 calculate D2E/DX2 analytically ! ! A31 A(9,7,10) 116.114 calculate D2E/DX2 analytically ! ! A32 A(2,8,11) 86.3124 calculate D2E/DX2 analytically ! ! A33 A(2,8,12) 117.2068 calculate D2E/DX2 analytically ! ! A34 A(6,8,11) 102.8511 calculate D2E/DX2 analytically ! ! A35 A(6,8,12) 89.5047 calculate D2E/DX2 analytically ! ! A36 A(7,8,11) 126.6702 calculate D2E/DX2 analytically ! ! A37 A(7,8,12) 118.5864 calculate D2E/DX2 analytically ! ! A38 A(11,8,12) 114.7434 calculate D2E/DX2 analytically ! ! A39 A(1,11,8) 89.3457 calculate D2E/DX2 analytically ! ! A40 A(1,11,14) 113.8194 calculate D2E/DX2 analytically ! ! A41 A(3,11,8) 103.9458 calculate D2E/DX2 analytically ! ! A42 A(3,11,14) 87.4607 calculate D2E/DX2 analytically ! ! A43 A(8,11,13) 126.6702 calculate D2E/DX2 analytically ! ! A44 A(8,11,14) 114.7434 calculate D2E/DX2 analytically ! ! A45 A(13,11,14) 118.5864 calculate D2E/DX2 analytically ! ! A46 A(1,13,16) 110.6332 calculate D2E/DX2 analytically ! ! A47 A(3,13,15) 109.2392 calculate D2E/DX2 analytically ! ! A48 A(3,13,16) 94.1105 calculate D2E/DX2 analytically ! ! A49 A(11,13,15) 122.6663 calculate D2E/DX2 analytically ! ! A50 A(11,13,16) 121.2197 calculate D2E/DX2 analytically ! ! A51 A(15,13,16) 116.114 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,7) -83.5856 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,8) -55.7423 calculate D2E/DX2 analytically ! ! D5 D(3,1,2,10) -111.722 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,7) 96.4144 calculate D2E/DX2 analytically ! ! D9 D(4,1,2,8) 124.2577 calculate D2E/DX2 analytically ! ! D10 D(4,1,2,10) 68.278 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) -121.6586 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,6) 58.3414 calculate D2E/DX2 analytically ! ! D13 D(11,1,2,7) -25.2442 calculate D2E/DX2 analytically ! ! D14 D(11,1,2,8) 2.5991 calculate D2E/DX2 analytically ! ! D15 D(11,1,2,10) -53.3806 calculate D2E/DX2 analytically ! ! D16 D(13,1,2,5) -95.0238 calculate D2E/DX2 analytically ! ! D17 D(13,1,2,6) 84.9763 calculate D2E/DX2 analytically ! ! D18 D(13,1,2,7) 1.3907 calculate D2E/DX2 analytically ! ! D19 D(13,1,2,8) 29.2339 calculate D2E/DX2 analytically ! ! D20 D(13,1,2,10) -26.7457 calculate D2E/DX2 analytically ! ! D21 D(15,1,2,5) -70.5913 calculate D2E/DX2 analytically ! ! D22 D(15,1,2,6) 109.4087 calculate D2E/DX2 analytically ! ! D23 D(15,1,2,7) 25.8231 calculate D2E/DX2 analytically ! ! D24 D(15,1,2,8) 53.6663 calculate D2E/DX2 analytically ! ! D25 D(15,1,2,10) -2.3133 calculate D2E/DX2 analytically ! ! D26 D(2,1,11,8) -3.9348 calculate D2E/DX2 analytically ! ! D27 D(2,1,11,14) -120.8399 calculate D2E/DX2 analytically ! ! D28 D(4,1,11,8) -127.7891 calculate D2E/DX2 analytically ! ! D29 D(4,1,11,14) 115.3058 calculate D2E/DX2 analytically ! ! D30 D(15,1,11,8) -102.7718 calculate D2E/DX2 analytically ! ! D31 D(15,1,11,14) 140.3231 calculate D2E/DX2 analytically ! ! D32 D(2,1,13,16) -175.0807 calculate D2E/DX2 analytically ! ! D33 D(4,1,13,16) 62.7978 calculate D2E/DX2 analytically ! ! D34 D(1,2,7,9) 172.8563 calculate D2E/DX2 analytically ! ! D35 D(1,2,8,11) -4.2097 calculate D2E/DX2 analytically ! ! D36 D(1,2,8,12) 111.7965 calculate D2E/DX2 analytically ! ! D37 D(5,2,8,11) 126.3177 calculate D2E/DX2 analytically ! ! D38 D(5,2,8,12) -117.6761 calculate D2E/DX2 analytically ! ! D39 D(10,2,8,11) 104.5685 calculate D2E/DX2 analytically ! ! D40 D(10,2,8,12) -139.4254 calculate D2E/DX2 analytically ! ! D41 D(1,3,11,13) 66.8777 calculate D2E/DX2 analytically ! ! D42 D(2,6,7,8) 109.5283 calculate D2E/DX2 analytically ! ! D43 D(5,7,8,11) -66.8831 calculate D2E/DX2 analytically ! ! D44 D(5,7,8,12) 113.1169 calculate D2E/DX2 analytically ! ! D45 D(9,7,8,11) -180.0 calculate D2E/DX2 analytically ! ! D46 D(9,7,8,12) 0.0 calculate D2E/DX2 analytically ! ! D47 D(10,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D48 D(10,7,8,12) -180.0 calculate D2E/DX2 analytically ! ! D49 D(2,8,11,1) 2.2757 calculate D2E/DX2 analytically ! ! D50 D(2,8,11,3) 24.6645 calculate D2E/DX2 analytically ! ! D51 D(2,8,11,13) -61.6558 calculate D2E/DX2 analytically ! ! D52 D(2,8,11,14) 118.3442 calculate D2E/DX2 analytically ! ! D53 D(6,8,11,1) -20.5953 calculate D2E/DX2 analytically ! ! D54 D(6,8,11,3) 1.7935 calculate D2E/DX2 analytically ! ! D55 D(6,8,11,13) -84.5268 calculate D2E/DX2 analytically ! ! D56 D(6,8,11,14) 95.4732 calculate D2E/DX2 analytically ! ! D57 D(7,8,11,1) 63.9317 calculate D2E/DX2 analytically ! ! D58 D(7,8,11,3) 86.3205 calculate D2E/DX2 analytically ! ! D59 D(7,8,11,13) 0.0003 calculate D2E/DX2 analytically ! ! D60 D(7,8,11,14) -179.9997 calculate D2E/DX2 analytically ! ! D61 D(12,8,11,1) -116.0683 calculate D2E/DX2 analytically ! ! D62 D(12,8,11,3) -93.6795 calculate D2E/DX2 analytically ! ! D63 D(12,8,11,13) -179.9997 calculate D2E/DX2 analytically ! ! D64 D(12,8,11,14) 0.0002 calculate D2E/DX2 analytically ! ! D65 D(8,11,13,15) 0.0 calculate D2E/DX2 analytically ! ! D66 D(8,11,13,16) -180.0 calculate D2E/DX2 analytically ! ! D67 D(14,11,13,15) -180.0 calculate D2E/DX2 analytically ! ! D68 D(14,11,13,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 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 1.944292 -0.568075 -2.007779 2 6 0 1.911581 0.742327 -1.901394 3 1 0 2.866621 -1.116823 -1.977539 4 1 0 1.050184 -1.149807 -2.129796 5 1 0 0.989252 1.291076 -1.931634 6 1 0 2.805689 1.324059 -1.779376 7 6 0 1.938383 1.761680 0.048017 8 6 0 3.005600 0.984725 0.070088 9 1 0 2.028943 2.829725 0.000996 10 1 0 0.938358 1.373152 0.075478 11 6 0 3.021291 -0.491957 0.133590 12 1 0 3.977112 1.444181 0.039874 13 6 0 1.970816 -1.290400 0.179261 14 1 0 4.002358 -0.931599 0.142044 15 1 0 0.962750 -0.922249 0.174177 16 1 0 2.084053 -2.356377 0.224010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315120 0.000000 3 H 1.073653 2.091493 0.000000 4 H 1.073653 2.091493 1.823106 0.000000 5 H 2.091493 1.073653 3.053621 2.449671 0.000000 6 H 2.091493 1.073653 2.449671 3.053621 1.823106 7 C 3.107102 2.200000 3.640094 3.742796 2.245292 8 C 2.802693 2.267681 2.937447 3.635844 2.857691 9 H 3.948086 2.826675 4.493501 4.618974 2.680198 10 H 3.019971 2.291970 3.759396 3.352769 2.009434 11 C 2.398162 2.626038 2.207090 3.072612 3.401991 12 H 3.517728 2.920195 3.444110 4.472488 3.582959 13 C 2.303388 2.909401 2.341875 2.489793 3.476113 14 H 2.998253 3.368831 2.411812 3.731515 4.280098 15 H 2.418635 2.824728 2.879664 2.316834 3.055151 16 H 2.863292 3.761524 2.644943 2.839912 4.375992 6 7 8 9 10 6 H 0.000000 7 C 2.069565 0.000000 8 C 1.890934 1.320264 0.000000 9 H 2.457660 1.072909 2.088697 0.000000 10 H 2.632455 1.073200 2.103424 1.821134 0.000000 11 C 2.646476 2.501777 1.478130 3.469280 2.796537 12 H 2.167103 2.063319 1.075104 2.390942 3.039792 13 C 3.371746 3.055072 2.501777 4.124389 2.858540 14 H 3.195602 3.394494 2.161251 4.249920 3.834633 15 H 3.501242 2.858540 2.796537 3.904365 2.297651 16 H 4.252050 4.124389 3.469280 5.191188 3.904365 11 12 13 14 15 11 C 0.000000 12 H 2.161251 0.000000 13 C 1.320264 3.394494 0.000000 14 H 1.075104 2.378111 2.063319 0.000000 15 H 2.103424 3.834633 1.073200 3.039792 0.000000 16 H 2.088697 4.249920 1.072909 2.390942 1.821134 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919983 1.315324 -0.237231 2 6 0 0.392035 1.385680 -0.180654 3 1 0 -1.428561 0.863794 -1.068013 4 1 0 -1.543278 1.706158 0.544742 5 1 0 0.900614 1.837211 0.650128 6 1 0 1.015331 0.994846 -0.962627 7 6 0 1.625847 -0.285113 0.544712 8 6 0 0.894914 -0.812548 -0.419988 9 1 0 2.684246 -0.151245 0.430674 10 1 0 1.207540 0.033232 1.480358 11 6 0 -0.563580 -1.051112 -0.392595 12 1 0 1.382321 -1.108899 -1.331283 13 6 0 -1.388641 -0.778184 0.601326 14 1 0 -0.964197 -1.492720 -1.287211 15 1 0 -1.059591 -0.337589 1.522934 16 1 0 -2.437982 -0.989076 0.526875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926089 3.9033210 2.6415677 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5758827350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.519083105 A.U. after 14 cycles Convg = 0.3544D-08 -V/T = 1.9986 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.16D-02 9.21D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.84D-03 2.43D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.39D-05 1.14D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.61D-07 5.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.09D-09 5.55D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.24D-12 4.50D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17370 -11.17111 -11.17022 -11.16554 -11.13057 Alpha occ. eigenvalues -- -11.13023 -1.12254 -1.01994 -1.00707 -0.85006 Alpha occ. eigenvalues -- -0.77842 -0.73631 -0.68599 -0.64485 -0.61192 Alpha occ. eigenvalues -- -0.59681 -0.57508 -0.52218 -0.49230 -0.48198 Alpha occ. eigenvalues -- -0.46545 -0.31464 -0.28328 Alpha virt. eigenvalues -- 0.11765 0.23177 0.25827 0.26730 0.28237 Alpha virt. eigenvalues -- 0.32229 0.33039 0.34039 0.34620 0.37202 Alpha virt. eigenvalues -- 0.40020 0.41159 0.46463 0.51321 0.56553 Alpha virt. eigenvalues -- 0.59469 0.66967 0.82197 0.88352 0.93961 Alpha virt. eigenvalues -- 0.96106 0.98102 1.00404 1.03835 1.08012 Alpha virt. eigenvalues -- 1.08533 1.10096 1.14273 1.16238 1.20134 Alpha virt. eigenvalues -- 1.22820 1.31052 1.31542 1.34837 1.36127 Alpha virt. eigenvalues -- 1.37389 1.40178 1.41736 1.42671 1.44203 Alpha virt. eigenvalues -- 1.49357 1.52129 1.64227 1.69301 1.74791 Alpha virt. eigenvalues -- 1.79784 1.93282 2.03049 2.09963 2.38227 Alpha virt. eigenvalues -- 2.57146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.424428 0.554979 0.416407 0.399398 -0.050242 -0.051539 2 C 0.554979 5.535890 -0.053138 -0.052501 0.398651 0.438721 3 H 0.416407 -0.053138 0.479339 -0.023212 0.002275 -0.002278 4 H 0.399398 -0.052501 -0.023212 0.477591 -0.002486 0.002394 5 H -0.050242 0.398651 0.002275 -0.002486 0.481947 -0.022512 6 H -0.051539 0.438721 -0.002278 0.002394 -0.022512 0.499253 7 C -0.014110 -0.130297 0.000847 0.000106 -0.004404 -0.051627 8 C -0.032435 -0.135455 0.000318 0.000380 -0.003945 -0.053615 9 H 0.000193 0.000248 -0.000005 -0.000002 0.000203 0.000110 10 H -0.001008 -0.013816 -0.000034 0.000063 -0.004671 0.001398 11 C -0.097290 -0.067925 -0.017807 -0.000778 0.001655 -0.003623 12 H 0.000954 0.000102 -0.000025 -0.000004 -0.000040 0.000182 13 C -0.088792 -0.026910 -0.018673 0.000702 0.000829 0.001892 14 H 0.000958 0.001247 -0.000062 -0.000035 -0.000010 -0.000023 15 H -0.007764 -0.002019 0.000694 -0.001198 0.000049 0.000022 16 H 0.001148 0.000456 -0.000003 -0.000024 -0.000005 -0.000017 7 8 9 10 11 12 1 C -0.014110 -0.032435 0.000193 -0.001008 -0.097290 0.000954 2 C -0.130297 -0.135455 0.000248 -0.013816 -0.067925 0.000102 3 H 0.000847 0.000318 -0.000005 -0.000034 -0.017807 -0.000025 4 H 0.000106 0.000380 -0.000002 0.000063 -0.000778 -0.000004 5 H -0.004404 -0.003945 0.000203 -0.004671 0.001655 -0.000040 6 H -0.051627 -0.053615 0.000110 0.001398 -0.003623 0.000182 7 C 5.379232 0.540178 0.397111 0.406820 -0.081372 -0.044574 8 C 0.540178 5.423691 -0.053017 -0.053805 0.377643 0.405815 9 H 0.397111 -0.053017 0.447214 -0.020031 0.002458 -0.002282 10 H 0.406820 -0.053805 -0.020031 0.443616 -0.000749 0.002057 11 C -0.081372 0.377643 0.002458 -0.000749 5.326088 -0.036042 12 H -0.044574 0.405815 -0.002282 0.002057 -0.036042 0.440550 13 C -0.002360 -0.083621 -0.000084 0.000855 0.546760 0.001781 14 H 0.001946 -0.038585 -0.000035 0.000056 0.405632 -0.000553 15 H 0.000876 -0.001192 -0.000034 0.002452 -0.053240 0.000053 16 H -0.000083 0.002517 0.000001 -0.000040 -0.051998 -0.000036 13 14 15 16 1 C -0.088792 0.000958 -0.007764 0.001148 2 C -0.026910 0.001247 -0.002019 0.000456 3 H -0.018673 -0.000062 0.000694 -0.000003 4 H 0.000702 -0.000035 -0.001198 -0.000024 5 H 0.000829 -0.000010 0.000049 -0.000005 6 H 0.001892 -0.000023 0.000022 -0.000017 7 C -0.002360 0.001946 0.000876 -0.000083 8 C -0.083621 -0.038585 -0.001192 0.002517 9 H -0.000084 -0.000035 -0.000034 0.000001 10 H 0.000855 0.000056 0.002452 -0.000040 11 C 0.546760 0.405632 -0.053240 -0.051998 12 H 0.001781 -0.000553 0.000053 -0.000036 13 C 5.294322 -0.043374 0.403568 0.395530 14 H -0.043374 0.448799 0.002116 -0.002432 15 H 0.403568 0.002116 0.450777 -0.020939 16 H 0.395530 -0.002432 -0.020939 0.453315 Mulliken atomic charges: 1 1 C -0.455287 2 C -0.448235 3 H 0.215356 4 H 0.199605 5 H 0.202705 6 H 0.241263 7 C -0.398291 8 C -0.294871 9 H 0.227953 10 H 0.236836 11 C -0.249412 12 H 0.232061 13 C -0.382427 14 H 0.224355 15 H 0.225779 16 H 0.222609 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040326 2 C -0.004267 7 C 0.066498 8 C -0.062809 11 C -0.025056 13 C 0.065960 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.864154 2 C -0.772438 3 H 0.332319 4 H 0.459920 5 H 0.415849 6 H 0.296305 7 C -0.846512 8 C -0.546947 9 H 0.600688 10 H 0.333947 11 C -0.538101 12 H 0.521482 13 C -0.819829 14 H 0.510718 15 H 0.330112 16 H 0.586639 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.071915 2 C -0.060283 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.088122 8 C -0.025465 9 H 0.000000 10 H 0.000000 11 C -0.027383 12 H 0.000000 13 C 0.096923 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 558.6890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1898 Y= -0.5310 Z= 0.4039 Tot= 0.6937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7511 YY= -46.5850 ZZ= -36.8579 XY= 1.6533 XZ= -0.5658 YZ= 4.1645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6469 YY= -7.1870 ZZ= 2.5401 XY= 1.6533 XZ= -0.5658 YZ= 4.1645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6879 YYY= -4.2422 ZZZ= 0.9738 XYY= -0.6582 XXY= -0.2892 XXZ= 0.5969 XZZ= 0.2332 YZZ= -1.3587 YYZ= 1.8063 XYZ= 0.4041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -321.4489 YYYY= -336.8355 ZZZZ= -112.8580 XXXY= 8.3482 XXXZ= -2.7490 YYYX= 4.3796 YYYZ= 17.9727 ZZZX= -1.0314 ZZZY= 9.2072 XXYY= -111.9256 XXZZ= -75.5770 YYZZ= -70.2001 XXYZ= 5.6516 YYXZ= -1.0315 ZZXY= 0.9922 N-N= 2.345758827350D+02 E-N=-1.007767491662D+03 KE= 2.318379425190D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.882 2.778 35.919 -0.883 12.017 49.593 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 -0.008861347 -0.005264524 -0.041702359 2 6 -0.004109455 0.006866131 -0.083411113 3 1 -0.007605955 0.002913009 -0.018821555 4 1 0.000475669 -0.001412148 -0.001889182 5 1 0.002624556 0.002093906 -0.011945461 6 1 -0.014383830 -0.008305298 -0.047928010 7 6 -0.010058077 0.002344624 0.048678830 8 6 0.019401214 -0.022139504 0.069561682 9 1 -0.000028893 0.000347870 -0.003902969 10 1 0.003087946 0.003193961 0.012830970 11 6 0.020522637 0.021112377 0.051465506 12 1 0.000532741 0.000423591 -0.001365578 13 6 -0.004110816 -0.000208447 0.022570115 14 1 0.000341128 0.000125585 0.000007773 15 1 0.002142153 -0.001779173 0.006996499 16 1 0.000030328 -0.000311958 -0.001145147 ------------------------------------------------------------------- Cartesian Forces: Max 0.083411113 RMS 0.022594259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036337555 RMS 0.006727237 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 --- -0.00346 0.00315 0.00476 0.00777 0.01064 Eigenvalues --- 0.01195 0.01462 0.01550 0.01759 0.01918 Eigenvalues --- 0.02043 0.02272 0.02410 0.02614 0.02829 Eigenvalues --- 0.03281 0.03980 0.04119 0.04350 0.05117 Eigenvalues --- 0.05844 0.07338 0.07779 0.07985 0.09045 Eigenvalues --- 0.09830 0.11562 0.12861 0.23915 0.28756 Eigenvalues --- 0.29837 0.30318 0.33503 0.35003 0.39084 Eigenvalues --- 0.39260 0.39687 0.40028 0.40063 0.50757 Eigenvalues --- 0.53923 0.65402 Eigenvectors required to have negative eigenvalues: R5 R9 D47 D65 R13 1 -0.30220 -0.29898 0.23700 -0.22880 -0.19262 R6 D1 R16 D57 D58 1 -0.17903 -0.17841 0.17346 -0.15165 -0.15159 RFO step: Lambda0=8.622261212D-04 Lambda=-5.82278750D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.02128734 RMS(Int)= 0.00038653 Iteration 2 RMS(Cart)= 0.00027790 RMS(Int)= 0.00020761 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48522 0.00361 0.00000 0.00992 0.00985 2.49506 R2 2.02891 -0.00701 0.00000 -0.00602 -0.00618 2.02273 R3 2.02891 0.00058 0.00000 0.00042 0.00042 2.02933 R4 4.53187 0.02689 0.00000 0.10757 0.10758 4.63945 R5 4.35277 0.01569 0.00000 0.01046 0.01020 4.36298 R6 4.57056 0.00892 0.00000 0.00664 0.00655 4.57711 R7 2.02891 -0.00449 0.00000 -0.00341 -0.00356 2.02535 R8 2.02891 -0.01256 0.00000 -0.01081 -0.01116 2.01775 R9 4.15740 0.01596 0.00000 0.01243 0.01226 4.16965 R10 4.28530 0.03012 0.00000 0.12852 0.12887 4.41417 R11 4.33120 0.01282 0.00000 0.02758 0.02766 4.35885 R12 4.17080 0.01856 0.00000 0.09442 0.09481 4.26560 R13 4.42550 0.00874 0.00000 0.00596 0.00567 4.43118 R14 4.24299 0.01538 0.00000 0.06392 0.06421 4.30720 R15 3.91091 0.01899 0.00000 0.04947 0.04920 3.96011 R16 3.57335 0.03634 0.00000 0.16452 0.16466 3.73801 R17 2.49494 0.00272 0.00000 0.00700 0.00717 2.50210 R18 2.02750 0.00051 0.00000 0.00065 0.00065 2.02815 R19 2.02805 -0.00378 0.00000 -0.00320 -0.00358 2.02448 R20 2.79326 -0.01976 0.00000 -0.03822 -0.03814 2.75512 R21 2.03165 0.00070 0.00000 0.00014 0.00014 2.03179 R22 2.49494 -0.00080 0.00000 0.00612 0.00640 2.50134 R23 2.03165 0.00026 0.00000 -0.00004 -0.00004 2.03161 R24 2.02805 -0.00192 0.00000 -0.00235 -0.00231 2.02574 R25 2.02750 0.00027 0.00000 0.00046 0.00046 2.02797 A1 2.12746 -0.00359 0.00000 -0.00469 -0.00491 2.12255 A2 2.12746 0.00150 0.00000 -0.00012 -0.00025 2.12722 A3 1.47798 0.00094 0.00000 0.01212 0.01226 1.49024 A4 1.80899 -0.00090 0.00000 0.00930 0.00930 1.81829 A5 1.63368 0.00019 0.00000 0.00638 0.00655 1.64023 A6 2.02826 0.00209 0.00000 0.00482 0.00481 2.03307 A7 1.82180 -0.00306 0.00000 -0.00127 -0.00132 1.82048 A8 2.08595 -0.00189 0.00000 0.00854 0.00836 2.09431 A9 1.51836 0.00124 0.00000 0.01631 0.01635 1.53471 A10 1.25058 0.00233 0.00000 0.02009 0.02005 1.27062 A11 0.90378 -0.00395 0.00000 -0.01013 -0.01022 0.89356 A12 2.12746 0.00412 0.00000 0.00346 0.00358 2.13104 A13 2.12746 -0.00235 0.00000 -0.00480 -0.00476 2.12271 A14 2.13300 -0.00941 0.00000 -0.03594 -0.03604 2.09697 A15 1.73639 -0.00686 0.00000 -0.02577 -0.02548 1.71091 A16 1.93326 -0.00643 0.00000 -0.03531 -0.03531 1.89795 A17 2.02826 -0.00177 0.00000 0.00135 0.00104 2.02930 A18 1.96524 -0.00140 0.00000 0.01842 0.01833 1.98357 A19 1.06883 0.00374 0.00000 0.03872 0.03877 1.10760 A20 1.67746 0.00073 0.00000 0.01675 0.01673 1.69419 A21 0.95889 -0.00466 0.00000 -0.01579 -0.01596 0.94293 A22 2.00803 -0.00550 0.00000 -0.04037 -0.04069 1.96734 A23 0.86887 -0.00829 0.00000 -0.01613 -0.01610 0.85277 A24 1.80606 0.00400 0.00000 0.04405 0.04429 1.85034 A25 1.77796 -0.00504 0.00000 -0.04513 -0.04505 1.73291 A26 1.10715 0.00276 0.00000 0.02315 0.02304 1.13018 A27 1.70765 -0.00176 0.00000 -0.03150 -0.03179 1.67586 A28 1.91404 -0.00551 0.00000 0.00379 0.00389 1.91793 A29 2.11568 -0.00155 0.00000 -0.00411 -0.00377 2.11192 A30 2.14093 0.00241 0.00000 0.00667 0.00619 2.14712 A31 2.02657 -0.00086 0.00000 -0.00256 -0.00273 2.02385 A32 1.50644 0.00500 0.00000 0.01571 0.01547 1.52190 A33 2.04564 -0.00235 0.00000 -0.01060 -0.01058 2.03507 A34 1.79509 0.00002 0.00000 0.00251 0.00251 1.79760 A35 1.56215 0.00466 0.00000 0.00610 0.00576 1.56791 A36 2.21081 -0.00036 0.00000 -0.01191 -0.01215 2.19866 A37 2.06972 0.00201 0.00000 0.00235 0.00194 2.07167 A38 2.00265 -0.00165 0.00000 0.00957 0.00968 2.01233 A39 1.55938 0.00111 0.00000 -0.00118 -0.00144 1.55793 A40 1.98652 -0.00057 0.00000 0.00171 0.00175 1.98828 A41 1.81420 -0.00201 0.00000 -0.00941 -0.00957 1.80462 A42 1.52648 0.00373 0.00000 0.01370 0.01356 1.54004 A43 2.21081 -0.00194 0.00000 -0.01230 -0.01282 2.19799 A44 2.00265 0.00080 0.00000 0.01165 0.01169 2.01434 A45 2.06972 0.00114 0.00000 0.00065 0.00059 2.07031 A46 1.93091 -0.00352 0.00000 -0.02230 -0.02246 1.90846 A47 1.90658 -0.00498 0.00000 -0.00224 -0.00223 1.90435 A48 1.64254 -0.00006 0.00000 -0.01406 -0.01421 1.62833 A49 2.14093 0.00157 0.00000 0.00381 0.00358 2.14451 A50 2.11568 -0.00165 0.00000 -0.00241 -0.00217 2.11352 A51 2.02657 0.00008 0.00000 -0.00140 -0.00166 2.02491 D1 3.14159 0.00402 0.00000 -0.02325 -0.02317 3.11842 D2 0.00000 -0.00004 0.00000 -0.00455 -0.00450 -0.00450 D3 -1.45884 0.00216 0.00000 -0.00789 -0.00776 -1.46660 D4 -0.97289 -0.00121 0.00000 -0.01886 -0.01859 -0.99147 D5 -1.94992 0.00579 0.00000 0.00501 0.00466 -1.94526 D6 0.00000 0.00208 0.00000 0.00617 0.00624 0.00624 D7 3.14159 -0.00198 0.00000 0.02487 0.02491 -3.11668 D8 1.68275 0.00022 0.00000 0.02153 0.02165 1.70440 D9 2.16871 -0.00315 0.00000 0.01056 0.01082 2.17953 D10 1.19168 0.00385 0.00000 0.03443 0.03406 1.22574 D11 -2.12334 0.00332 0.00000 -0.01229 -0.01217 -2.13551 D12 1.01825 -0.00074 0.00000 0.00640 0.00650 1.02475 D13 -0.44059 0.00146 0.00000 0.00307 0.00324 -0.43736 D14 0.04536 -0.00191 0.00000 -0.00790 -0.00759 0.03777 D15 -0.93167 0.00509 0.00000 0.01597 0.01566 -0.91601 D16 -1.65848 0.00071 0.00000 -0.01961 -0.01966 -1.67813 D17 1.48312 -0.00335 0.00000 -0.00092 -0.00098 1.48213 D18 0.02427 -0.00115 0.00000 -0.00426 -0.00425 0.02002 D19 0.51023 -0.00452 0.00000 -0.01523 -0.01507 0.49515 D20 -0.46680 0.00248 0.00000 0.00864 0.00817 -0.45863 D21 -1.23205 -0.00058 0.00000 -0.02178 -0.02173 -1.25378 D22 1.90954 -0.00463 0.00000 -0.00308 -0.00305 1.90649 D23 0.45070 -0.00244 0.00000 -0.00642 -0.00632 0.44438 D24 0.93665 -0.00581 0.00000 -0.01739 -0.01714 0.91951 D25 -0.04038 0.00120 0.00000 0.00648 0.00610 -0.03428 D26 -0.06868 0.00185 0.00000 0.00868 0.00872 -0.05995 D27 -2.10905 0.00054 0.00000 -0.00408 -0.00398 -2.11303 D28 -2.23034 0.00000 0.00000 -0.00097 -0.00109 -2.23143 D29 2.01247 -0.00131 0.00000 -0.01373 -0.01379 1.99867 D30 -1.79371 0.00151 0.00000 0.00808 0.00811 -1.78560 D31 2.44910 0.00019 0.00000 -0.00468 -0.00459 2.44451 D32 -3.05574 0.00002 0.00000 -0.00933 -0.00902 -3.06476 D33 1.09603 -0.00176 0.00000 -0.01418 -0.01407 1.08196 D34 3.01691 -0.00028 0.00000 0.01380 0.01346 3.03038 D35 -0.07347 0.00216 0.00000 0.01006 0.00997 -0.06351 D36 1.95122 0.00257 0.00000 0.02754 0.02730 1.97852 D37 2.20466 0.00167 0.00000 0.00710 0.00709 2.21175 D38 -2.05384 0.00208 0.00000 0.02459 0.02442 -2.02941 D39 1.82506 -0.00072 0.00000 -0.01452 -0.01451 1.81056 D40 -2.43343 -0.00031 0.00000 0.00297 0.00283 -2.43060 D41 1.16724 -0.00355 0.00000 -0.01807 -0.01800 1.14923 D42 1.91163 0.00457 0.00000 0.01719 0.01756 1.92919 D43 -1.16733 -0.00523 0.00000 0.00015 -0.00003 -1.16736 D44 1.97426 -0.00645 0.00000 -0.03671 -0.03660 1.93766 D45 -3.14159 -0.00101 0.00000 0.02649 0.02612 -3.11547 D46 0.00000 -0.00223 0.00000 -0.01037 -0.01045 -0.01045 D47 0.00000 0.00040 0.00000 0.05377 0.05372 0.05372 D48 -3.14159 -0.00082 0.00000 0.01691 0.01715 -3.12444 D49 0.03972 -0.00130 0.00000 -0.00604 -0.00591 0.03381 D50 0.43048 -0.00470 0.00000 -0.01655 -0.01618 0.41430 D51 -1.07610 0.00068 0.00000 0.03387 0.03378 -1.04232 D52 2.06550 -0.00120 0.00000 -0.00224 -0.00215 2.06334 D53 -0.35946 0.00401 0.00000 0.00717 0.00687 -0.35259 D54 0.03130 0.00062 0.00000 -0.00334 -0.00340 0.02790 D55 -1.47527 0.00599 0.00000 0.04708 0.04656 -1.42871 D56 1.66632 0.00411 0.00000 0.01097 0.01063 1.67695 D57 1.11582 -0.00202 0.00000 -0.03922 -0.03909 1.07673 D58 1.50658 -0.00541 0.00000 -0.04973 -0.04935 1.45722 D59 0.00000 -0.00004 0.00000 0.00069 0.00060 0.00061 D60 -3.14159 -0.00192 0.00000 -0.03542 -0.03533 3.10627 D61 -2.02577 -0.00083 0.00000 -0.00359 -0.00361 -2.02938 D62 -1.63502 -0.00423 0.00000 -0.01409 -0.01387 -1.64889 D63 -3.14159 0.00114 0.00000 0.03633 0.03608 -3.10550 D64 0.00000 -0.00074 0.00000 0.00022 0.00015 0.00016 D65 0.00000 -0.00048 0.00000 -0.05134 -0.05121 -0.05121 D66 -3.14159 -0.00042 0.00000 -0.02645 -0.02614 3.11545 D67 -3.14159 0.00146 0.00000 -0.01399 -0.01424 3.12735 D68 0.00000 0.00153 0.00000 0.01090 0.01083 0.01083 Item Value Threshold Converged? Maximum Force 0.036338 0.000450 NO RMS Force 0.006727 0.000300 NO Maximum Displacement 0.085417 0.001800 NO RMS Displacement 0.021374 0.001200 NO Predicted change in Energy=-2.061503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.927038 -0.564232 -2.014303 2 6 0 1.896299 0.752867 -1.927248 3 1 0 2.849384 -1.106803 -1.989448 4 1 0 1.032797 -1.145337 -2.140235 5 1 0 0.979012 1.305361 -1.972221 6 1 0 2.789941 1.328145 -1.824577 7 6 0 1.942359 1.734232 0.048449 8 6 0 3.023217 0.971715 0.107079 9 1 0 2.022362 2.802243 -0.020973 10 1 0 0.947006 1.340350 0.091200 11 6 0 3.041383 -0.484678 0.171875 12 1 0 3.989408 1.442238 0.074037 13 6 0 1.979717 -1.275135 0.181680 14 1 0 4.018037 -0.933998 0.179922 15 1 0 0.975383 -0.900419 0.187494 16 1 0 2.083940 -2.342909 0.207288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320331 0.000000 3 H 1.070384 2.090600 0.000000 4 H 1.073876 2.096229 1.823241 0.000000 5 H 2.096640 1.071768 3.052395 2.457039 0.000000 6 H 2.088466 1.067746 2.441247 3.050460 1.817080 7 C 3.088384 2.206486 3.612091 3.729552 2.279271 8 C 2.839191 2.335878 2.957344 3.673432 2.934891 9 H 3.913515 2.801735 4.454155 4.588452 2.671442 10 H 3.003504 2.306605 3.733188 3.341451 2.063966 11 C 2.455090 2.692406 2.257260 3.133168 3.471996 12 H 3.555342 2.976824 3.472065 4.509999 3.642580 13 C 2.308787 2.927000 2.344878 2.510935 3.507087 14 H 3.053461 3.433286 2.470178 3.786746 4.345356 15 H 2.422102 2.837882 2.879852 2.341282 3.087045 16 H 2.850224 3.765007 2.634295 2.837242 4.391013 6 7 8 9 10 6 H 0.000000 7 C 2.095598 0.000000 8 C 1.978069 1.324056 0.000000 9 H 2.452576 1.073251 2.090201 0.000000 10 H 2.658338 1.071307 2.108743 1.818270 0.000000 11 C 2.708389 2.479244 1.457947 3.446656 2.779146 12 H 2.248661 2.067928 1.075178 2.393305 3.044156 13 C 3.385056 3.012547 2.478467 4.082634 2.813439 14 H 3.262442 3.383072 2.150981 4.240587 3.822534 15 H 3.508212 2.809939 2.775784 3.853483 2.243016 16 H 4.254827 4.082689 3.446595 5.150581 3.856487 11 12 13 14 15 11 C 0.000000 12 H 2.149727 0.000000 13 C 1.323652 3.381503 0.000000 14 H 1.075084 2.378766 2.066670 0.000000 15 H 2.107473 3.819065 1.071976 3.042848 0.000000 16 H 2.090688 4.239800 1.073154 2.393013 1.819359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923901 1.326451 -0.241859 2 6 0 0.392045 1.421752 -0.192094 3 1 0 -1.422326 0.868515 -1.071069 4 1 0 -1.551222 1.726682 0.532410 5 1 0 0.898172 1.897163 0.624304 6 1 0 1.010844 1.042173 -0.975095 7 6 0 1.598423 -0.270569 0.549041 8 6 0 0.892054 -0.849599 -0.409546 9 1 0 2.653372 -0.108037 0.437084 10 1 0 1.172520 0.039882 1.481739 11 6 0 -0.544897 -1.094956 -0.385417 12 1 0 1.393971 -1.147782 -1.312416 13 6 0 -1.370853 -0.776886 0.598799 14 1 0 -0.950564 -1.547850 -1.272055 15 1 0 -1.038714 -0.334702 1.517107 16 1 0 -2.423274 -0.973208 0.524448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433561 3.9764937 2.6185340 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.8745261960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.539718234 A.U. after 12 cycles Convg = 0.7543D-08 -V/T = 1.9989 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 -0.009459298 -0.002498878 -0.034883426 2 6 -0.004976723 0.003201015 -0.069023808 3 1 -0.005443792 0.001265950 -0.017162871 4 1 0.000588502 -0.001138943 -0.001930036 5 1 0.000650550 0.001998041 -0.011051787 6 1 -0.009472946 -0.004681930 -0.040232882 7 6 -0.005986790 0.002157751 0.040763553 8 6 0.016315724 -0.014554177 0.058724989 9 1 -0.000261164 0.000131133 -0.003514654 10 1 0.001929397 0.002048175 0.011361986 11 6 0.016978865 0.014221994 0.043676266 12 1 0.000145965 0.000737957 -0.001065590 13 6 -0.002547253 -0.001288664 0.018795593 14 1 0.000182408 -0.000059759 0.000098110 15 1 0.001540167 -0.001320788 0.006515231 16 1 -0.000183613 -0.000218879 -0.001070673 ------------------------------------------------------------------- Cartesian Forces: Max 0.069023808 RMS 0.018756854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030060960 RMS 0.005497031 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 --- -0.00247 0.00315 0.00476 0.00778 0.01064 Eigenvalues --- 0.01195 0.01463 0.01545 0.01758 0.01918 Eigenvalues --- 0.02043 0.02264 0.02400 0.02611 0.02828 Eigenvalues --- 0.03275 0.03857 0.04116 0.04315 0.05109 Eigenvalues --- 0.05825 0.07334 0.07775 0.07973 0.09040 Eigenvalues --- 0.09821 0.11545 0.12852 0.23932 0.28749 Eigenvalues --- 0.29837 0.30317 0.33503 0.34991 0.39084 Eigenvalues --- 0.39260 0.39687 0.40028 0.40063 0.50702 Eigenvalues --- 0.53888 0.65388 Eigenvectors required to have negative eigenvalues: R5 R9 D47 D65 R13 1 -0.30816 -0.30293 0.23360 -0.22646 -0.19912 R6 D1 R16 D7 D57 1 -0.18993 -0.17876 0.17489 0.15342 -0.14936 RFO step: Lambda0=1.290714813D-03 Lambda=-4.69335897D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02214906 RMS(Int)= 0.00044396 Iteration 2 RMS(Cart)= 0.00033409 RMS(Int)= 0.00025074 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00025074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49506 0.00285 0.00000 0.01048 0.01029 2.50535 R2 2.02273 -0.00451 0.00000 -0.00413 -0.00431 2.01843 R3 2.02933 0.00035 0.00000 0.00020 0.00020 2.02953 R4 4.63945 0.02260 0.00000 0.10245 0.10250 4.74195 R5 4.36298 0.01346 0.00000 -0.00880 -0.00915 4.35383 R6 4.57711 0.00765 0.00000 -0.00517 -0.00528 4.57183 R7 2.02535 -0.00297 0.00000 -0.00204 -0.00216 2.02318 R8 2.01775 -0.00812 0.00000 -0.00613 -0.00638 2.01137 R9 4.16965 0.01381 0.00000 -0.00553 -0.00585 4.16381 R10 4.41417 0.02558 0.00000 0.12404 0.12434 4.53851 R11 4.35885 0.01092 0.00000 0.01904 0.01913 4.37798 R12 4.26560 0.01624 0.00000 0.09887 0.09931 4.36491 R13 4.43118 0.00772 0.00000 -0.00477 -0.00516 4.42602 R14 4.30720 0.01384 0.00000 0.05977 0.06000 4.36719 R15 3.96011 0.01598 0.00000 0.04052 0.04022 4.00032 R16 3.73801 0.03006 0.00000 0.16598 0.16619 3.90420 R17 2.50210 0.00183 0.00000 0.00788 0.00820 2.51031 R18 2.02815 0.00034 0.00000 0.00043 0.00043 2.02858 R19 2.02448 -0.00254 0.00000 -0.00242 -0.00270 2.02178 R20 2.75512 -0.01244 0.00000 -0.03005 -0.02984 2.72528 R21 2.03179 0.00049 0.00000 -0.00013 -0.00013 2.03167 R22 2.50134 -0.00048 0.00000 0.00778 0.00821 2.50955 R23 2.03161 0.00019 0.00000 -0.00019 -0.00019 2.03143 R24 2.02574 -0.00128 0.00000 -0.00179 -0.00171 2.02403 R25 2.02797 0.00017 0.00000 0.00033 0.00033 2.02830 A1 2.12255 -0.00252 0.00000 -0.00314 -0.00350 2.11906 A2 2.12722 0.00108 0.00000 -0.00147 -0.00169 2.12553 A3 1.49024 0.00119 0.00000 0.01308 0.01319 1.50343 A4 1.81829 -0.00026 0.00000 0.01160 0.01153 1.82982 A5 1.64023 0.00052 0.00000 0.00773 0.00791 1.64814 A6 2.03307 0.00147 0.00000 0.00365 0.00355 2.03662 A7 1.82048 -0.00268 0.00000 0.00313 0.00311 1.82359 A8 2.09431 -0.00168 0.00000 0.01326 0.01304 2.10735 A9 1.53471 0.00093 0.00000 0.02004 0.02018 1.55488 A10 1.27062 0.00183 0.00000 0.02301 0.02299 1.29361 A11 0.89356 -0.00331 0.00000 -0.00832 -0.00849 0.88507 A12 2.13104 0.00305 0.00000 0.00071 0.00079 2.13183 A13 2.12271 -0.00156 0.00000 -0.00423 -0.00422 2.11849 A14 2.09697 -0.00730 0.00000 -0.03389 -0.03407 2.06290 A15 1.71091 -0.00499 0.00000 -0.02419 -0.02390 1.68700 A16 1.89795 -0.00525 0.00000 -0.03560 -0.03547 1.86248 A17 2.02930 -0.00144 0.00000 0.00305 0.00257 2.03187 A18 1.98357 -0.00120 0.00000 0.02508 0.02495 2.00852 A19 1.10760 0.00324 0.00000 0.04424 0.04423 1.15183 A20 1.69419 0.00052 0.00000 0.02162 0.02161 1.71580 A21 0.94293 -0.00399 0.00000 -0.01432 -0.01455 0.92838 A22 1.96734 -0.00444 0.00000 -0.04447 -0.04492 1.92241 A23 0.85277 -0.00616 0.00000 -0.01245 -0.01253 0.84024 A24 1.85034 0.00354 0.00000 0.05003 0.05029 1.90064 A25 1.73291 -0.00410 0.00000 -0.04986 -0.04977 1.68314 A26 1.13018 0.00202 0.00000 0.02658 0.02644 1.15662 A27 1.67586 -0.00170 0.00000 -0.03694 -0.03731 1.63855 A28 1.91793 -0.00419 0.00000 0.01068 0.01081 1.92874 A29 2.11192 -0.00108 0.00000 -0.00255 -0.00210 2.10982 A30 2.14712 0.00157 0.00000 0.00480 0.00414 2.15126 A31 2.02385 -0.00052 0.00000 -0.00299 -0.00326 2.02059 A32 1.52190 0.00347 0.00000 0.01427 0.01405 1.53595 A33 2.03507 -0.00169 0.00000 -0.01010 -0.01017 2.02490 A34 1.79760 -0.00005 0.00000 0.00256 0.00247 1.80007 A35 1.56791 0.00327 0.00000 0.00351 0.00323 1.57113 A36 2.19866 -0.00052 0.00000 -0.01387 -0.01420 2.18446 A37 2.07167 0.00133 0.00000 0.00087 0.00037 2.07204 A38 2.01233 -0.00084 0.00000 0.01175 0.01183 2.02416 A39 1.55793 0.00045 0.00000 -0.00243 -0.00268 1.55526 A40 1.98828 -0.00021 0.00000 0.00366 0.00366 1.99193 A41 1.80462 -0.00180 0.00000 -0.00984 -0.01002 1.79460 A42 1.54004 0.00299 0.00000 0.01433 0.01419 1.55423 A43 2.19799 -0.00155 0.00000 -0.01383 -0.01450 2.18349 A44 2.01434 0.00080 0.00000 0.01224 0.01224 2.02659 A45 2.07031 0.00070 0.00000 0.00034 0.00027 2.07058 A46 1.90846 -0.00267 0.00000 -0.02439 -0.02466 1.88380 A47 1.90435 -0.00404 0.00000 0.00228 0.00232 1.90667 A48 1.62833 -0.00011 0.00000 -0.01782 -0.01805 1.61028 A49 2.14451 0.00096 0.00000 0.00308 0.00272 2.14723 A50 2.11352 -0.00105 0.00000 -0.00131 -0.00101 2.11251 A51 2.02491 0.00008 0.00000 -0.00243 -0.00279 2.02212 D1 3.11842 0.00303 0.00000 -0.03581 -0.03578 3.08264 D2 -0.00450 0.00002 0.00000 -0.00473 -0.00468 -0.00917 D3 -1.46660 0.00164 0.00000 -0.01347 -0.01327 -1.47988 D4 -0.99147 -0.00101 0.00000 -0.02291 -0.02277 -1.01424 D5 -1.94526 0.00443 0.00000 -0.00253 -0.00282 -1.94808 D6 0.00624 0.00176 0.00000 0.00461 0.00463 0.01087 D7 -3.11668 -0.00124 0.00000 0.03570 0.03573 -3.08095 D8 1.70440 0.00038 0.00000 0.02696 0.02714 1.73154 D9 2.17953 -0.00228 0.00000 0.01752 0.01764 2.19717 D10 1.22574 0.00316 0.00000 0.03790 0.03759 1.26333 D11 -2.13551 0.00267 0.00000 -0.02005 -0.01991 -2.15543 D12 1.02475 -0.00034 0.00000 0.01103 0.01119 1.03594 D13 -0.43736 0.00128 0.00000 0.00230 0.00260 -0.43476 D14 0.03777 -0.00137 0.00000 -0.00715 -0.00690 0.03088 D15 -0.91601 0.00407 0.00000 0.01323 0.01305 -0.90296 D16 -1.67813 0.00045 0.00000 -0.02698 -0.02713 -1.70527 D17 1.48213 -0.00256 0.00000 0.00410 0.00397 1.48611 D18 0.02002 -0.00094 0.00000 -0.00463 -0.00462 0.01540 D19 0.49515 -0.00359 0.00000 -0.01408 -0.01412 0.48104 D20 -0.45863 0.00185 0.00000 0.00630 0.00583 -0.45280 D21 -1.25378 -0.00059 0.00000 -0.02771 -0.02770 -1.28148 D22 1.90649 -0.00360 0.00000 0.00338 0.00340 1.90989 D23 0.44438 -0.00198 0.00000 -0.00536 -0.00519 0.43919 D24 0.91951 -0.00463 0.00000 -0.01480 -0.01469 0.90482 D25 -0.03428 0.00081 0.00000 0.00558 0.00526 -0.02901 D26 -0.05995 0.00152 0.00000 0.00881 0.00886 -0.05110 D27 -2.11303 0.00045 0.00000 -0.00444 -0.00429 -2.11732 D28 -2.23143 -0.00003 0.00000 -0.00181 -0.00196 -2.23340 D29 1.99867 -0.00110 0.00000 -0.01506 -0.01512 1.98356 D30 -1.78560 0.00114 0.00000 0.00785 0.00781 -1.77779 D31 2.44451 0.00007 0.00000 -0.00539 -0.00534 2.43917 D32 -3.06476 -0.00008 0.00000 -0.00954 -0.00911 -3.07387 D33 1.08196 -0.00143 0.00000 -0.01491 -0.01477 1.06719 D34 3.03038 0.00015 0.00000 0.01566 0.01514 3.04551 D35 -0.06351 0.00172 0.00000 0.00991 0.00985 -0.05365 D36 1.97852 0.00229 0.00000 0.02890 0.02867 2.00718 D37 2.21175 0.00132 0.00000 0.00795 0.00782 2.21956 D38 -2.02941 0.00189 0.00000 0.02694 0.02663 -2.00278 D39 1.81056 -0.00089 0.00000 -0.01570 -0.01561 1.79495 D40 -2.43060 -0.00032 0.00000 0.00329 0.00321 -2.42739 D41 1.14923 -0.00246 0.00000 -0.01891 -0.01886 1.13037 D42 1.92919 0.00345 0.00000 0.01705 0.01769 1.94688 D43 -1.16736 -0.00363 0.00000 0.00533 0.00502 -1.16234 D44 1.93766 -0.00496 0.00000 -0.03807 -0.03792 1.89974 D45 -3.11547 -0.00045 0.00000 0.03294 0.03241 -3.08306 D46 -0.01045 -0.00178 0.00000 -0.01046 -0.01054 -0.02098 D47 0.05372 0.00097 0.00000 0.06678 0.06660 0.12032 D48 -3.12444 -0.00036 0.00000 0.02338 0.02366 -3.10078 D49 0.03381 -0.00102 0.00000 -0.00576 -0.00565 0.02815 D50 0.41430 -0.00358 0.00000 -0.01507 -0.01474 0.39956 D51 -1.04232 0.00094 0.00000 0.04180 0.04154 -1.00078 D52 2.06334 -0.00084 0.00000 -0.00020 -0.00019 2.06315 D53 -0.35259 0.00274 0.00000 0.00458 0.00435 -0.34823 D54 0.02790 0.00018 0.00000 -0.00473 -0.00473 0.02318 D55 -1.42871 0.00470 0.00000 0.05214 0.05155 -1.37716 D56 1.67695 0.00292 0.00000 0.01013 0.00982 1.68677 D57 1.07673 -0.00198 0.00000 -0.04631 -0.04607 1.03066 D58 1.45722 -0.00454 0.00000 -0.05562 -0.05515 1.40207 D59 0.00061 -0.00002 0.00000 0.00125 0.00112 0.00173 D60 3.10627 -0.00180 0.00000 -0.04075 -0.04061 3.06566 D61 -2.02938 -0.00073 0.00000 -0.00402 -0.00399 -2.03337 D62 -1.64889 -0.00329 0.00000 -0.01333 -0.01307 -1.66196 D63 -3.10550 0.00123 0.00000 0.04354 0.04321 -3.06230 D64 0.00016 -0.00055 0.00000 0.00153 0.00148 0.00163 D65 -0.05121 -0.00095 0.00000 -0.06365 -0.06343 -0.11464 D66 3.11545 -0.00066 0.00000 -0.03131 -0.03083 3.08462 D67 3.12735 0.00089 0.00000 -0.02063 -0.02095 3.10640 D68 0.01083 0.00117 0.00000 0.01170 0.01165 0.02248 Item Value Threshold Converged? Maximum Force 0.030061 0.000450 NO RMS Force 0.005497 0.000300 NO Maximum Displacement 0.082071 0.001800 NO RMS Displacement 0.022250 0.001200 NO Predicted change in Energy=-1.590459D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908649 -0.559603 -2.013947 2 6 0 1.880377 0.764146 -1.946337 3 1 0 2.830949 -1.098146 -2.000454 4 1 0 1.013993 -1.138405 -2.148175 5 1 0 0.966821 1.318508 -2.012149 6 1 0 2.775708 1.334352 -1.868007 7 6 0 1.947431 1.706559 0.044215 8 6 0 3.042086 0.960961 0.146449 9 1 0 2.014599 2.773430 -0.053894 10 1 0 0.957123 1.306733 0.108031 11 6 0 3.062564 -0.479518 0.212890 12 1 0 4.001695 1.444336 0.109526 13 6 0 1.989319 -1.260921 0.179182 14 1 0 4.034341 -0.939057 0.221054 15 1 0 0.988662 -0.879581 0.200618 16 1 0 2.082967 -2.330155 0.181015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325775 0.000000 3 H 1.068105 2.091565 0.000000 4 H 1.073983 2.100253 1.823396 0.000000 5 H 2.101033 1.070623 3.052101 2.461127 0.000000 6 H 2.088098 1.064372 2.436727 3.049043 1.814690 7 C 3.061539 2.203392 3.581570 3.711024 2.311019 8 C 2.874736 2.401678 2.982230 3.712924 3.015644 9 H 3.868092 2.763436 4.409606 4.548591 2.655070 10 H 2.981845 2.316728 3.706802 3.327522 2.120235 11 C 2.509330 2.757993 2.309814 3.194590 3.546242 12 H 3.592457 3.031373 3.505264 4.549080 3.705104 13 C 2.303946 2.937787 2.342147 2.526433 3.535659 14 H 3.107698 3.498292 2.531514 3.843891 4.415141 15 H 2.419309 2.847176 2.878630 2.363147 3.119040 16 H 2.825438 3.760501 2.614600 2.826323 4.400964 6 7 8 9 10 6 H 0.000000 7 C 2.116879 0.000000 8 C 2.066014 1.328397 0.000000 9 H 2.437466 1.073476 2.093062 0.000000 10 H 2.685655 1.069879 2.113789 1.815399 0.000000 11 C 2.775346 2.459859 1.442156 3.427984 2.763073 12 H 2.329330 2.071963 1.075111 2.396195 3.047680 13 C 3.397769 2.970842 2.458892 4.041157 2.768273 14 H 3.334175 3.374278 2.144809 4.235270 3.811249 15 H 3.517704 2.762574 2.758094 3.802869 2.188501 16 H 4.255231 4.041304 3.428199 5.109446 3.807861 11 12 13 14 15 11 C 0.000000 12 H 2.143331 0.000000 13 C 1.327999 3.372377 0.000000 14 H 1.074986 2.386224 2.070620 0.000000 15 H 2.112171 3.806213 1.071071 3.046328 0.000000 16 H 2.094154 4.234785 1.073329 2.396793 1.817155 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922564 1.334905 -0.248108 2 6 0 0.397381 1.451316 -0.204815 3 1 0 -1.413942 0.874791 -1.077379 4 1 0 -1.552611 1.752647 0.514761 5 1 0 0.898715 1.957011 0.594667 6 1 0 1.012380 1.082656 -0.991423 7 6 0 1.568621 -0.254385 0.552628 8 6 0 0.889946 -0.891603 -0.394996 9 1 0 2.618575 -0.059988 0.442363 10 1 0 1.135058 0.046538 1.483279 11 6 0 -0.530448 -1.140366 -0.374655 12 1 0 1.408173 -1.193664 -1.287220 13 6 0 -1.357717 -0.765010 0.594011 14 1 0 -0.941854 -1.606193 -1.251778 15 1 0 -1.021717 -0.323767 1.510309 16 1 0 -2.414092 -0.939181 0.518033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3183118 4.0507167 2.5973672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2822947849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.555648365 A.U. after 12 cycles Convg = 0.4252D-08 -V/T = 1.9992 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 -0.009401550 -0.001310324 -0.029135878 2 6 -0.005150702 0.001453020 -0.056201647 3 1 -0.003864861 0.000175312 -0.015670738 4 1 0.000658536 -0.000949783 -0.001790506 5 1 -0.000544564 0.001846597 -0.010011667 6 1 -0.006058258 -0.002264750 -0.034154310 7 6 -0.003287997 0.002156292 0.033953360 8 6 0.013499676 -0.008756519 0.048979706 9 1 -0.000311852 -0.000036005 -0.002853451 10 1 0.001064689 0.001262127 0.010004134 11 6 0.013645714 0.008878407 0.036542647 12 1 0.000049226 0.000670605 -0.000658557 13 6 -0.001422747 -0.001963631 0.015596250 14 1 0.000144440 -0.000043718 0.000276692 15 1 0.001174589 -0.000994008 0.005987399 16 1 -0.000194337 -0.000123621 -0.000863432 ------------------------------------------------------------------- Cartesian Forces: Max 0.056201647 RMS 0.015498946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024870944 RMS 0.004507044 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00097 0.00315 0.00476 0.00780 0.01063 Eigenvalues --- 0.01194 0.01465 0.01533 0.01753 0.01915 Eigenvalues --- 0.02042 0.02251 0.02376 0.02605 0.02822 Eigenvalues --- 0.03259 0.03705 0.04109 0.04288 0.05101 Eigenvalues --- 0.05806 0.07323 0.07765 0.07956 0.09023 Eigenvalues --- 0.09791 0.11489 0.12818 0.23933 0.28718 Eigenvalues --- 0.29832 0.30303 0.33496 0.34946 0.39083 Eigenvalues --- 0.39259 0.39687 0.40026 0.40062 0.50520 Eigenvalues --- 0.53769 0.65350 Eigenvectors required to have negative eigenvalues: R5 R9 D47 D65 R6 1 -0.31530 -0.30672 0.22991 -0.22390 -0.20814 R13 R16 D1 D7 D51 1 -0.20314 0.18937 -0.18117 0.16262 0.15059 RFO step: Lambda0=1.664924422D-03 Lambda=-3.78988868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.02304873 RMS(Int)= 0.00052724 Iteration 2 RMS(Cart)= 0.00040471 RMS(Int)= 0.00031343 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00031343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50535 0.00295 0.00000 0.01236 0.01207 2.51743 R2 2.01843 -0.00280 0.00000 -0.00268 -0.00286 2.01557 R3 2.02953 0.00019 0.00000 -0.00011 -0.00011 2.02942 R4 4.74195 0.01881 0.00000 0.09247 0.09250 4.83445 R5 4.35383 0.01142 0.00000 -0.03435 -0.03476 4.31906 R6 4.57183 0.00653 0.00000 -0.02391 -0.02402 4.54781 R7 2.02318 -0.00191 0.00000 -0.00118 -0.00128 2.02190 R8 2.01137 -0.00503 0.00000 -0.00223 -0.00234 2.00903 R9 4.16381 0.01186 0.00000 -0.02915 -0.02961 4.13420 R10 4.53851 0.02142 0.00000 0.11307 0.11327 4.65178 R11 4.37798 0.00932 0.00000 0.00679 0.00688 4.38486 R12 4.36491 0.01416 0.00000 0.10200 0.10249 4.46741 R13 4.42602 0.00680 0.00000 -0.01821 -0.01868 4.40733 R14 4.36719 0.01215 0.00000 0.04873 0.04892 4.41612 R15 4.00032 0.01355 0.00000 0.03285 0.03253 4.03285 R16 3.90420 0.02487 0.00000 0.16809 0.16836 4.07256 R17 2.51031 0.00131 0.00000 0.00977 0.01025 2.52056 R18 2.02858 0.00021 0.00000 0.00024 0.00024 2.02881 R19 2.02178 -0.00164 0.00000 -0.00148 -0.00163 2.02015 R20 2.72528 -0.00698 0.00000 -0.02262 -0.02232 2.70296 R21 2.03167 0.00037 0.00000 -0.00028 -0.00028 2.03139 R22 2.50955 -0.00033 0.00000 0.00982 0.01041 2.51997 R23 2.03143 0.00015 0.00000 -0.00026 -0.00026 2.03117 R24 2.02403 -0.00087 0.00000 -0.00141 -0.00128 2.02275 R25 2.02830 0.00010 0.00000 0.00020 0.00020 2.02850 A1 2.11906 -0.00177 0.00000 -0.00279 -0.00334 2.11571 A2 2.12553 0.00083 0.00000 -0.00268 -0.00302 2.12251 A3 1.50343 0.00121 0.00000 0.01324 0.01333 1.51676 A4 1.82982 0.00010 0.00000 0.01385 0.01371 1.84353 A5 1.64814 0.00070 0.00000 0.00953 0.00973 1.65787 A6 2.03662 0.00099 0.00000 0.00248 0.00222 2.03884 A7 1.82359 -0.00226 0.00000 0.00972 0.00972 1.83331 A8 2.10735 -0.00150 0.00000 0.01783 0.01758 2.12493 A9 1.55488 0.00070 0.00000 0.02339 0.02364 1.57853 A10 1.29361 0.00144 0.00000 0.02468 0.02467 1.31829 A11 0.88507 -0.00281 0.00000 -0.00564 -0.00590 0.87917 A12 2.13183 0.00232 0.00000 -0.00138 -0.00141 2.13042 A13 2.11849 -0.00103 0.00000 -0.00408 -0.00416 2.11432 A14 2.06290 -0.00562 0.00000 -0.03093 -0.03121 2.03169 A15 1.68700 -0.00363 0.00000 -0.02240 -0.02213 1.66488 A16 1.86248 -0.00417 0.00000 -0.03434 -0.03408 1.82840 A17 2.03187 -0.00120 0.00000 0.00352 0.00270 2.03456 A18 2.00852 -0.00105 0.00000 0.03160 0.03145 2.03997 A19 1.15183 0.00272 0.00000 0.04830 0.04824 1.20008 A20 1.71580 0.00044 0.00000 0.02996 0.02999 1.74579 A21 0.92838 -0.00336 0.00000 -0.01170 -0.01200 0.91638 A22 1.92241 -0.00346 0.00000 -0.04480 -0.04538 1.87704 A23 0.84024 -0.00461 0.00000 -0.00888 -0.00907 0.83117 A24 1.90064 0.00302 0.00000 0.05568 0.05596 1.95659 A25 1.68314 -0.00318 0.00000 -0.05062 -0.05050 1.63264 A26 1.15662 0.00148 0.00000 0.02993 0.02972 1.18634 A27 1.63855 -0.00150 0.00000 -0.03981 -0.04018 1.59837 A28 1.92874 -0.00318 0.00000 0.01812 0.01824 1.94697 A29 2.10982 -0.00071 0.00000 -0.00166 -0.00120 2.10862 A30 2.15126 0.00090 0.00000 0.00270 0.00180 2.15306 A31 2.02059 -0.00026 0.00000 -0.00322 -0.00360 2.01699 A32 1.53595 0.00239 0.00000 0.01315 0.01296 1.54891 A33 2.02490 -0.00115 0.00000 -0.00700 -0.00716 2.01774 A34 1.80007 -0.00011 0.00000 0.00252 0.00232 1.80240 A35 1.57113 0.00234 0.00000 0.00340 0.00322 1.57435 A36 2.18446 -0.00051 0.00000 -0.01532 -0.01571 2.16875 A37 2.07204 0.00089 0.00000 0.00047 -0.00003 2.07201 A38 2.02416 -0.00045 0.00000 0.01184 0.01187 2.03603 A39 1.55526 0.00012 0.00000 -0.00341 -0.00364 1.55162 A40 1.99193 0.00003 0.00000 0.00846 0.00838 2.00032 A41 1.79460 -0.00152 0.00000 -0.01039 -0.01060 1.78400 A42 1.55423 0.00241 0.00000 0.01752 0.01736 1.57159 A43 2.18349 -0.00111 0.00000 -0.01490 -0.01574 2.16776 A44 2.02659 0.00063 0.00000 0.01154 0.01151 2.03810 A45 2.07058 0.00038 0.00000 0.00040 0.00040 2.07098 A46 1.88380 -0.00199 0.00000 -0.02379 -0.02413 1.85967 A47 1.90667 -0.00325 0.00000 0.00647 0.00653 1.91320 A48 1.61028 -0.00012 0.00000 -0.01974 -0.02005 1.59022 A49 2.14723 0.00047 0.00000 0.00186 0.00131 2.14853 A50 2.11251 -0.00061 0.00000 -0.00088 -0.00058 2.11193 A51 2.02212 0.00012 0.00000 -0.00295 -0.00344 2.01869 D1 3.08264 0.00217 0.00000 -0.05067 -0.05067 3.03197 D2 -0.00917 0.00009 0.00000 -0.00269 -0.00264 -0.01182 D3 -1.47988 0.00120 0.00000 -0.02100 -0.02072 -1.50060 D4 -1.01424 -0.00094 0.00000 -0.02889 -0.02889 -1.04313 D5 -1.94808 0.00331 0.00000 -0.01285 -0.01306 -1.96114 D6 0.01087 0.00142 0.00000 0.00203 0.00199 0.01286 D7 -3.08095 -0.00066 0.00000 0.05000 0.05002 -3.03093 D8 1.73154 0.00044 0.00000 0.03170 0.03194 1.76347 D9 2.19717 -0.00169 0.00000 0.02381 0.02377 2.22094 D10 1.26333 0.00255 0.00000 0.03984 0.03960 1.30294 D11 -2.15543 0.00213 0.00000 -0.02820 -0.02800 -2.18343 D12 1.03594 0.00005 0.00000 0.01978 0.02002 1.05597 D13 -0.43476 0.00115 0.00000 0.00147 0.00195 -0.43281 D14 0.03088 -0.00098 0.00000 -0.00642 -0.00622 0.02466 D15 -0.90296 0.00326 0.00000 0.00962 0.00961 -0.89335 D16 -1.70527 0.00020 0.00000 -0.03498 -0.03526 -1.74052 D17 1.48611 -0.00188 0.00000 0.01299 0.01277 1.49887 D18 0.01540 -0.00077 0.00000 -0.00531 -0.00531 0.01009 D19 0.48104 -0.00291 0.00000 -0.01320 -0.01348 0.46756 D20 -0.45280 0.00134 0.00000 0.00283 0.00235 -0.45045 D21 -1.28148 -0.00063 0.00000 -0.03329 -0.03332 -1.31480 D22 1.90989 -0.00272 0.00000 0.01469 0.01471 1.92460 D23 0.43919 -0.00161 0.00000 -0.00362 -0.00337 0.43582 D24 0.90482 -0.00374 0.00000 -0.01151 -0.01154 0.89328 D25 -0.02901 0.00050 0.00000 0.00453 0.00429 -0.02472 D26 -0.05110 0.00123 0.00000 0.00879 0.00883 -0.04226 D27 -2.11732 0.00046 0.00000 -0.00430 -0.00415 -2.12148 D28 -2.23340 -0.00009 0.00000 -0.00292 -0.00308 -2.23648 D29 1.98356 -0.00086 0.00000 -0.01601 -0.01607 1.96749 D30 -1.77779 0.00078 0.00000 0.00633 0.00619 -1.77159 D31 2.43917 0.00001 0.00000 -0.00676 -0.00679 2.43238 D32 -3.07387 -0.00001 0.00000 -0.00747 -0.00693 -3.08081 D33 1.06719 -0.00110 0.00000 -0.01388 -0.01372 1.05347 D34 3.04551 0.00026 0.00000 0.01526 0.01458 3.06009 D35 -0.05365 0.00135 0.00000 0.00964 0.00960 -0.04406 D36 2.00718 0.00186 0.00000 0.02856 0.02835 2.03553 D37 2.21956 0.00105 0.00000 0.00934 0.00906 2.22862 D38 -2.00278 0.00156 0.00000 0.02826 0.02781 -1.97497 D39 1.79495 -0.00086 0.00000 -0.01561 -0.01539 1.77956 D40 -2.42739 -0.00036 0.00000 0.00332 0.00336 -2.42403 D41 1.13037 -0.00159 0.00000 -0.02022 -0.02017 1.11020 D42 1.94688 0.00254 0.00000 0.01595 0.01693 1.96381 D43 -1.16234 -0.00245 0.00000 0.01034 0.00994 -1.15240 D44 1.89974 -0.00370 0.00000 -0.03632 -0.03615 1.86359 D45 -3.08306 -0.00020 0.00000 0.03485 0.03421 -3.04885 D46 -0.02098 -0.00145 0.00000 -0.01181 -0.01189 -0.03287 D47 0.12032 0.00124 0.00000 0.07934 0.07907 0.19939 D48 -3.10078 -0.00001 0.00000 0.03268 0.03298 -3.06781 D49 0.02815 -0.00078 0.00000 -0.00539 -0.00531 0.02284 D50 0.39956 -0.00269 0.00000 -0.01290 -0.01264 0.38692 D51 -1.00078 0.00101 0.00000 0.05054 0.05007 -0.95070 D52 2.06315 -0.00053 0.00000 0.00502 0.00494 2.06809 D53 -0.34823 0.00186 0.00000 0.00156 0.00146 -0.34678 D54 0.02318 -0.00005 0.00000 -0.00595 -0.00587 0.01730 D55 -1.37716 0.00364 0.00000 0.05749 0.05684 -1.32032 D56 1.68677 0.00211 0.00000 0.01197 0.01170 1.69847 D57 1.03066 -0.00180 0.00000 -0.05303 -0.05266 0.97800 D58 1.40207 -0.00371 0.00000 -0.06055 -0.05999 1.34208 D59 0.00173 -0.00002 0.00000 0.00289 0.00272 0.00446 D60 3.06566 -0.00155 0.00000 -0.04263 -0.04242 3.02325 D61 -2.03337 -0.00064 0.00000 -0.00709 -0.00698 -2.04035 D62 -1.66196 -0.00255 0.00000 -0.01460 -0.01431 -1.67627 D63 -3.06230 0.00114 0.00000 0.04884 0.04840 -3.01389 D64 0.00163 -0.00040 0.00000 0.00331 0.00326 0.00490 D65 -0.11464 -0.00115 0.00000 -0.07588 -0.07559 -0.19023 D66 3.08462 -0.00064 0.00000 -0.03319 -0.03259 3.05203 D67 3.10640 0.00041 0.00000 -0.02974 -0.03009 3.07632 D68 0.02248 0.00092 0.00000 0.01295 0.01291 0.03539 Item Value Threshold Converged? Maximum Force 0.024871 0.000450 NO RMS Force 0.004507 0.000300 NO Maximum Displacement 0.087088 0.001800 NO RMS Displacement 0.023156 0.001200 NO Predicted change in Energy=-1.165361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.888896 -0.554798 -2.005263 2 6 0 1.863671 0.776246 -1.956796 3 1 0 2.811218 -1.090436 -2.011064 4 1 0 0.993766 -1.129802 -2.151639 5 1 0 0.953380 1.330842 -2.049394 6 1 0 2.762697 1.341914 -1.911770 7 6 0 1.953302 1.679257 0.033850 8 6 0 3.061136 0.952332 0.186713 9 1 0 2.007431 2.743637 -0.095709 10 1 0 0.967800 1.275122 0.124708 11 6 0 3.083779 -0.476183 0.255462 12 1 0 4.013968 1.448415 0.147227 13 6 0 1.999751 -1.248056 0.169788 14 1 0 4.050872 -0.945113 0.267140 15 1 0 1.002337 -0.861769 0.210925 16 1 0 2.083278 -2.317971 0.145841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332164 0.000000 3 H 1.066593 2.094108 0.000000 4 H 1.073924 2.104214 1.823306 0.000000 5 H 2.105416 1.069945 3.052150 2.463099 0.000000 6 H 2.090403 1.063135 2.434860 3.048940 1.814577 7 C 3.025414 2.187723 3.548083 3.686175 2.336908 8 C 2.906948 2.461617 3.010911 3.751958 3.096140 9 H 3.813151 2.711999 4.360594 4.500877 2.631330 10 H 2.955300 2.320370 3.681790 3.311508 2.174863 11 C 2.558281 2.819809 2.364051 3.254152 3.621643 12 H 3.627948 3.082613 3.542682 4.588421 3.769107 13 C 2.285550 2.939162 2.332260 2.532787 3.559547 14 H 3.160744 3.562697 2.597706 3.902627 4.487846 15 H 2.406596 2.850263 2.874295 2.377734 3.149441 16 H 2.788155 3.747463 2.586306 2.806634 4.405629 6 7 8 9 10 6 H 0.000000 7 C 2.134094 0.000000 8 C 2.155104 1.333823 0.000000 9 H 2.415229 1.073602 2.097339 0.000000 10 H 2.715392 1.069015 2.118984 1.812720 0.000000 11 C 2.847009 2.443974 1.430347 3.413076 2.749823 12 H 2.411740 2.076653 1.074964 2.400586 3.051176 13 C 3.409239 2.930836 2.443058 4.000521 2.726423 14 H 3.411383 3.367721 2.141575 4.232516 3.801981 15 H 3.530002 2.718916 2.744121 3.755422 2.138908 16 H 4.253249 4.000908 3.413614 5.067936 3.762320 11 12 13 14 15 11 C 0.000000 12 H 2.140337 0.000000 13 C 1.333508 3.365789 0.000000 14 H 1.074850 2.396814 2.075657 0.000000 15 H 2.117323 3.796173 1.070394 3.050192 0.000000 16 H 2.098857 4.232402 1.073437 2.402265 1.814716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909024 1.344036 -0.255212 2 6 0 0.416648 1.470087 -0.218246 3 1 0 -1.398237 0.890155 -1.087247 4 1 0 -1.537941 1.790180 0.492273 5 1 0 0.914454 2.009202 0.560424 6 1 0 1.025361 1.111934 -1.012884 7 6 0 1.535791 -0.243584 0.554403 8 6 0 0.882760 -0.941866 -0.375671 9 1 0 2.580894 -0.023875 0.444368 10 1 0 1.098311 0.049177 1.484831 11 6 0 -0.526950 -1.183411 -0.359291 12 1 0 1.415635 -1.255678 -1.254939 13 6 0 -1.353527 -0.734153 0.585792 14 1 0 -0.945915 -1.664181 -1.224526 15 1 0 -1.012242 -0.297544 1.501566 16 1 0 -2.414512 -0.876024 0.505477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2292303 4.1203693 2.5800653 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8540673104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.567313901 A.U. after 12 cycles Convg = 0.5051D-08 -V/T = 1.9996 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 -0.008635344 -0.001661435 -0.023803525 2 6 -0.004420760 0.001762706 -0.044601480 3 1 -0.002754175 -0.000493608 -0.014507008 4 1 0.000648992 -0.000816202 -0.001550239 5 1 -0.001232892 0.001617398 -0.008910023 6 1 -0.004053807 -0.000962410 -0.029410002 7 6 -0.001953618 0.002010389 0.027565036 8 6 0.011187790 -0.005966500 0.040444685 9 1 -0.000243208 -0.000107097 -0.001969988 10 1 0.000541624 0.000827985 0.008894129 11 6 0.010867367 0.006436073 0.029962470 12 1 0.000091432 0.000442852 -0.000176826 13 6 -0.001041994 -0.002290739 0.012493915 14 1 0.000155387 0.000070230 0.000493286 15 1 0.000936106 -0.000803574 0.005602950 16 1 -0.000092901 -0.000066065 -0.000527380 ------------------------------------------------------------------- Cartesian Forces: Max 0.044601480 RMS 0.012702663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020658820 RMS 0.003707519 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00157 0.00315 0.00476 0.00779 0.01061 Eigenvalues --- 0.01189 0.01465 0.01517 0.01745 0.01909 Eigenvalues --- 0.02040 0.02263 0.02357 0.02602 0.02809 Eigenvalues --- 0.03243 0.03744 0.04095 0.04294 0.05096 Eigenvalues --- 0.05789 0.07304 0.07751 0.07940 0.08989 Eigenvalues --- 0.09733 0.11383 0.12749 0.23899 0.28648 Eigenvalues --- 0.29818 0.30266 0.33476 0.34848 0.39082 Eigenvalues --- 0.39258 0.39686 0.40024 0.40060 0.50185 Eigenvalues --- 0.53544 0.65303 Eigenvectors required to have negative eigenvalues: R5 R9 D47 D65 R16 1 -0.32296 -0.31227 0.23277 -0.22620 0.21877 R6 D1 R13 D7 D51 1 -0.20566 -0.18906 -0.18828 0.17316 0.14749 RFO step: Lambda0=6.360452471D-04 Lambda=-2.96549514D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.02122740 RMS(Int)= 0.00039402 Iteration 2 RMS(Cart)= 0.00030346 RMS(Int)= 0.00021582 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00021582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51743 0.00374 0.00000 0.01273 0.01258 2.53001 R2 2.01557 -0.00175 0.00000 -0.00132 -0.00146 2.01411 R3 2.02942 0.00011 0.00000 -0.00024 -0.00024 2.02919 R4 4.83445 0.01534 0.00000 0.09529 0.09522 4.92967 R5 4.31906 0.00935 0.00000 -0.01186 -0.01208 4.30699 R6 4.54781 0.00562 0.00000 -0.00313 -0.00316 4.54465 R7 2.02190 -0.00112 0.00000 -0.00021 -0.00032 2.02159 R8 2.00903 -0.00330 0.00000 -0.00029 -0.00032 2.00871 R9 4.13420 0.00988 0.00000 -0.00557 -0.00585 4.12835 R10 4.65178 0.01758 0.00000 0.11533 0.11538 4.76716 R11 4.38486 0.00797 0.00000 0.02437 0.02451 4.40937 R12 4.46741 0.01236 0.00000 0.11587 0.11618 4.58359 R13 4.40733 0.00598 0.00000 0.00793 0.00765 4.41499 R14 4.41612 0.01037 0.00000 0.05863 0.05877 4.47489 R15 4.03285 0.01151 0.00000 0.05687 0.05673 4.08958 R16 4.07256 0.02066 0.00000 0.17741 0.17758 4.25013 R17 2.52056 0.00118 0.00000 0.00889 0.00912 2.52968 R18 2.02881 0.00012 0.00000 0.00010 0.00010 2.02892 R19 2.02015 -0.00113 0.00000 -0.00085 -0.00098 2.01916 R20 2.70296 -0.00430 0.00000 -0.01499 -0.01483 2.68814 R21 2.03139 0.00029 0.00000 -0.00011 -0.00011 2.03128 R22 2.51997 0.00000 0.00000 0.00893 0.00926 2.52923 R23 2.03117 0.00011 0.00000 -0.00002 -0.00002 2.03115 R24 2.02275 -0.00068 0.00000 -0.00127 -0.00120 2.02155 R25 2.02850 0.00007 0.00000 0.00010 0.00010 2.02860 A1 2.11571 -0.00131 0.00000 -0.00244 -0.00291 2.11280 A2 2.12251 0.00073 0.00000 -0.00190 -0.00209 2.12042 A3 1.51676 0.00092 0.00000 0.01153 0.01162 1.52838 A4 1.84353 0.00015 0.00000 0.01166 0.01155 1.85508 A5 1.65787 0.00067 0.00000 0.00999 0.01016 1.66804 A6 2.03884 0.00061 0.00000 -0.00035 -0.00059 2.03825 A7 1.83331 -0.00174 0.00000 0.01014 0.01014 1.84345 A8 2.12493 -0.00125 0.00000 0.00967 0.00950 2.13443 A9 1.57853 0.00052 0.00000 0.01749 0.01766 1.59619 A10 1.31829 0.00116 0.00000 0.01886 0.01883 1.33712 A11 0.87917 -0.00235 0.00000 -0.00916 -0.00933 0.86984 A12 2.13042 0.00180 0.00000 -0.00192 -0.00196 2.12846 A13 2.11432 -0.00075 0.00000 -0.00295 -0.00304 2.11129 A14 2.03169 -0.00441 0.00000 -0.02771 -0.02790 2.00379 A15 1.66488 -0.00280 0.00000 -0.01864 -0.01848 1.64639 A16 1.82840 -0.00332 0.00000 -0.02837 -0.02818 1.80022 A17 2.03456 -0.00094 0.00000 0.00121 0.00046 2.03503 A18 2.03997 -0.00082 0.00000 0.02325 0.02319 2.06316 A19 1.20008 0.00226 0.00000 0.04062 0.04053 1.24061 A20 1.74579 0.00052 0.00000 0.02922 0.02928 1.77507 A21 0.91638 -0.00278 0.00000 -0.01488 -0.01504 0.90134 A22 1.87704 -0.00260 0.00000 -0.03201 -0.03241 1.84463 A23 0.83117 -0.00350 0.00000 -0.01191 -0.01197 0.81920 A24 1.95659 0.00251 0.00000 0.04697 0.04722 2.00381 A25 1.63264 -0.00232 0.00000 -0.03391 -0.03382 1.59882 A26 1.18634 0.00119 0.00000 0.02544 0.02525 1.21159 A27 1.59837 -0.00117 0.00000 -0.02882 -0.02898 1.56940 A28 1.94697 -0.00236 0.00000 0.01312 0.01320 1.96017 A29 2.10862 -0.00046 0.00000 -0.00160 -0.00146 2.10716 A30 2.15306 0.00042 0.00000 -0.00086 -0.00167 2.15138 A31 2.01699 -0.00009 0.00000 -0.00166 -0.00196 2.01503 A32 1.54891 0.00176 0.00000 0.01001 0.00990 1.55881 A33 2.01774 -0.00077 0.00000 -0.00230 -0.00237 2.01537 A34 1.80240 -0.00007 0.00000 -0.00026 -0.00032 1.80207 A35 1.57435 0.00177 0.00000 0.00782 0.00773 1.58208 A36 2.16875 -0.00034 0.00000 -0.01211 -0.01237 2.15638 A37 2.07201 0.00059 0.00000 0.00059 0.00036 2.07237 A38 2.03603 -0.00035 0.00000 0.00791 0.00790 2.04392 A39 1.55162 0.00017 0.00000 -0.00249 -0.00267 1.54895 A40 2.00032 0.00013 0.00000 0.00954 0.00950 2.00982 A41 1.78400 -0.00105 0.00000 -0.00958 -0.00967 1.77433 A42 1.57159 0.00190 0.00000 0.01848 0.01834 1.58993 A43 2.16776 -0.00065 0.00000 -0.01088 -0.01150 2.15626 A44 2.03810 0.00035 0.00000 0.00742 0.00744 2.04554 A45 2.07098 0.00018 0.00000 -0.00010 0.00001 2.07099 A46 1.85967 -0.00146 0.00000 -0.01668 -0.01688 1.84278 A47 1.91320 -0.00245 0.00000 0.00403 0.00405 1.91726 A48 1.59022 -0.00013 0.00000 -0.01408 -0.01427 1.57596 A49 2.14853 0.00010 0.00000 -0.00083 -0.00132 2.14722 A50 2.11193 -0.00031 0.00000 -0.00087 -0.00077 2.11116 A51 2.01869 0.00015 0.00000 -0.00179 -0.00218 2.01651 D1 3.03197 0.00144 0.00000 -0.04622 -0.04622 2.98576 D2 -0.01182 0.00015 0.00000 -0.00022 -0.00020 -0.01201 D3 -1.50060 0.00076 0.00000 -0.02252 -0.02231 -1.52291 D4 -1.04313 -0.00096 0.00000 -0.03259 -0.03255 -1.07568 D5 -1.96114 0.00238 0.00000 -0.01466 -0.01481 -1.97595 D6 0.01286 0.00108 0.00000 0.00052 0.00050 0.01336 D7 -3.03093 -0.00021 0.00000 0.04653 0.04652 -2.98441 D8 1.76347 0.00040 0.00000 0.02423 0.02440 1.78788 D9 2.22094 -0.00132 0.00000 0.01415 0.01417 2.23512 D10 1.30294 0.00202 0.00000 0.03208 0.03191 1.33484 D11 -2.18343 0.00169 0.00000 -0.01899 -0.01888 -2.20231 D12 1.05597 0.00039 0.00000 0.02701 0.02714 1.08311 D13 -0.43281 0.00101 0.00000 0.00471 0.00502 -0.42779 D14 0.02466 -0.00072 0.00000 -0.00536 -0.00521 0.01944 D15 -0.89335 0.00262 0.00000 0.01257 0.01252 -0.88083 D16 -1.74052 0.00004 0.00000 -0.02830 -0.02850 -1.76902 D17 1.49887 -0.00125 0.00000 0.01770 0.01752 1.51639 D18 0.01009 -0.00064 0.00000 -0.00460 -0.00460 0.00549 D19 0.46756 -0.00236 0.00000 -0.01467 -0.01483 0.45273 D20 -0.45045 0.00098 0.00000 0.00326 0.00291 -0.44754 D21 -1.31480 -0.00064 0.00000 -0.02789 -0.02790 -1.34270 D22 1.92460 -0.00194 0.00000 0.01812 0.01812 1.94271 D23 0.43582 -0.00132 0.00000 -0.00418 -0.00400 0.43181 D24 0.89328 -0.00305 0.00000 -0.01426 -0.01423 0.87905 D25 -0.02472 0.00029 0.00000 0.00367 0.00350 -0.02122 D26 -0.04226 0.00099 0.00000 0.00784 0.00787 -0.03440 D27 -2.12148 0.00048 0.00000 -0.00145 -0.00139 -2.12287 D28 -2.23648 -0.00011 0.00000 -0.00181 -0.00185 -2.23833 D29 1.96749 -0.00062 0.00000 -0.01110 -0.01111 1.95638 D30 -1.77159 0.00046 0.00000 0.00278 0.00269 -1.76890 D31 2.43238 -0.00005 0.00000 -0.00650 -0.00656 2.42582 D32 -3.08081 0.00019 0.00000 -0.00214 -0.00179 -3.08259 D33 1.05347 -0.00079 0.00000 -0.00829 -0.00820 1.04527 D34 3.06009 0.00016 0.00000 0.00920 0.00881 3.06890 D35 -0.04406 0.00107 0.00000 0.00845 0.00842 -0.03563 D36 2.03553 0.00143 0.00000 0.02225 0.02215 2.05768 D37 2.22862 0.00079 0.00000 0.00503 0.00480 2.23342 D38 -1.97497 0.00115 0.00000 0.01882 0.01852 -1.95645 D39 1.77956 -0.00069 0.00000 -0.01160 -0.01139 1.76817 D40 -2.42403 -0.00033 0.00000 0.00219 0.00233 -2.42170 D41 1.11020 -0.00096 0.00000 -0.01479 -0.01468 1.09552 D42 1.96381 0.00182 0.00000 0.01109 0.01190 1.97572 D43 -1.15240 -0.00168 0.00000 0.01094 0.01077 -1.14162 D44 1.86359 -0.00270 0.00000 -0.02377 -0.02363 1.83996 D45 -3.04885 -0.00024 0.00000 0.02082 0.02047 -3.02839 D46 -0.03287 -0.00126 0.00000 -0.01389 -0.01394 -0.04680 D47 0.19939 0.00135 0.00000 0.06936 0.06918 0.26857 D48 -3.06781 0.00033 0.00000 0.03465 0.03477 -3.03303 D49 0.02284 -0.00059 0.00000 -0.00467 -0.00460 0.01824 D50 0.38692 -0.00199 0.00000 -0.01163 -0.01142 0.37550 D51 -0.95070 0.00091 0.00000 0.04083 0.04059 -0.91012 D52 2.06809 -0.00026 0.00000 0.00662 0.00660 2.07469 D53 -0.34678 0.00130 0.00000 0.00173 0.00170 -0.34508 D54 0.01730 -0.00011 0.00000 -0.00523 -0.00512 0.01218 D55 -1.32032 0.00279 0.00000 0.04723 0.04689 -1.27343 D56 1.69847 0.00162 0.00000 0.01302 0.01290 1.71137 D57 0.97800 -0.00154 0.00000 -0.04407 -0.04385 0.93415 D58 1.34208 -0.00295 0.00000 -0.05102 -0.05067 1.29141 D59 0.00446 -0.00005 0.00000 0.00144 0.00134 0.00580 D60 3.02325 -0.00122 0.00000 -0.03278 -0.03265 2.99060 D61 -2.04035 -0.00060 0.00000 -0.00956 -0.00950 -2.04985 D62 -1.67627 -0.00201 0.00000 -0.01652 -0.01632 -1.69259 D63 -3.01389 0.00089 0.00000 0.03595 0.03569 -2.97820 D64 0.00490 -0.00028 0.00000 0.00173 0.00170 0.00660 D65 -0.19023 -0.00121 0.00000 -0.06558 -0.06537 -0.25560 D66 3.05203 -0.00038 0.00000 -0.02205 -0.02170 3.03033 D67 3.07632 -0.00003 0.00000 -0.03123 -0.03139 3.04493 D68 0.03539 0.00080 0.00000 0.01230 0.01229 0.04768 Item Value Threshold Converged? Maximum Force 0.020659 0.000450 NO RMS Force 0.003708 0.000300 NO Maximum Displacement 0.098823 0.001800 NO RMS Displacement 0.021300 0.001200 NO Predicted change in Energy=-1.062778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870308 -0.551433 -2.004460 2 6 0 1.847771 0.786831 -1.973066 3 1 0 2.792372 -1.085289 -2.032149 4 1 0 0.974866 -1.124079 -2.157113 5 1 0 0.939450 1.340550 -2.086083 6 1 0 2.749872 1.348993 -1.964064 7 6 0 1.960115 1.658833 0.026831 8 6 0 3.076170 0.946573 0.224524 9 1 0 2.006326 2.721148 -0.121797 10 1 0 0.978153 1.253455 0.141288 11 6 0 3.100117 -0.473988 0.294826 12 1 0 4.024548 1.451247 0.188391 13 6 0 2.010036 -1.239438 0.163879 14 1 0 4.064211 -0.948804 0.313495 15 1 0 1.014783 -0.851678 0.223003 16 1 0 2.088185 -2.309281 0.122515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338822 0.000000 3 H 1.065819 2.097759 0.000000 4 H 1.073799 2.108889 1.822210 0.000000 5 H 2.110156 1.069778 3.053019 2.465906 0.000000 6 H 2.094489 1.062964 2.435605 3.050246 1.814548 7 C 3.003246 2.184627 3.530192 3.672183 2.368009 8 C 2.943891 2.522674 3.049849 3.791474 3.171702 9 H 3.777924 2.682149 4.330852 4.471263 2.627299 10 H 2.942413 2.333338 3.672185 3.306861 2.229409 11 C 2.608667 2.881209 2.425533 3.309278 3.691850 12 H 3.668797 3.138742 3.589299 4.629714 3.834490 13 C 2.279159 2.949344 2.336311 2.543991 3.586756 14 H 3.216213 3.626761 2.671750 3.959631 4.556670 15 H 2.404924 2.863790 2.880990 2.395986 3.184873 16 H 2.767945 3.746354 2.576162 2.800159 4.418005 6 7 8 9 10 6 H 0.000000 7 C 2.164112 0.000000 8 C 2.249073 1.338647 0.000000 9 H 2.414460 1.073657 2.100862 0.000000 10 H 2.753293 1.068495 2.121976 1.811209 0.000000 11 C 2.923785 2.433177 1.422501 3.402771 2.740504 12 H 2.503661 2.081124 1.074905 2.404597 3.053172 13 C 3.431541 2.901939 2.432892 3.970878 2.698112 14 H 3.492082 3.362911 2.139298 4.230002 3.795175 15 H 3.554820 2.689759 2.735512 3.723860 2.107037 16 H 4.263170 3.971334 3.403984 5.037024 3.731704 11 12 13 14 15 11 C 0.000000 12 H 2.138324 0.000000 13 C 1.338408 3.361345 0.000000 14 H 1.074838 2.403636 2.080021 0.000000 15 H 2.120477 3.789900 1.069758 3.052316 0.000000 16 H 2.102855 4.230297 1.073491 2.406668 1.812980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919473 1.345478 -0.256325 2 6 0 0.410019 1.500148 -0.225124 3 1 0 -1.401421 0.898263 -1.095190 4 1 0 -1.554372 1.798746 0.481575 5 1 0 0.895980 2.069171 0.539388 6 1 0 1.018104 1.170489 -1.032249 7 6 0 1.514553 -0.216578 0.552984 8 6 0 0.892688 -0.972222 -0.360394 9 1 0 2.553151 0.032670 0.443765 10 1 0 1.071975 0.058324 1.485848 11 6 0 -0.506453 -1.228657 -0.347894 12 1 0 1.441035 -1.289349 -1.228822 13 6 0 -1.340703 -0.734545 0.574720 14 1 0 -0.922130 -1.727883 -1.204202 15 1 0 -1.003977 -0.302188 1.493451 16 1 0 -2.402129 -0.869989 0.488628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2165042 4.0851927 2.5490022 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0944192011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.577990663 A.U. after 11 cycles Convg = 0.9408D-08 -V/T = 1.9999 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 -0.007289776 -0.000170545 -0.019371885 2 6 -0.003377112 0.000115284 -0.034486990 3 1 -0.001851888 -0.000839096 -0.012862897 4 1 0.000475979 -0.000621969 -0.001006509 5 1 -0.001611738 0.001283063 -0.007337441 6 1 -0.002642207 -0.000289481 -0.024502229 7 6 -0.000640892 0.002225179 0.022451386 8 6 0.008554626 -0.003525021 0.031860084 9 1 -0.000232344 -0.000067977 -0.001251499 10 1 0.000113032 0.000522685 0.007271590 11 6 0.008133983 0.003923917 0.023422303 12 1 0.000071176 0.000287756 0.000235570 13 6 -0.000376979 -0.002319605 0.010429062 14 1 0.000125452 0.000160663 0.000686360 15 1 0.000563892 -0.000631021 0.004749444 16 1 -0.000015203 -0.000053834 -0.000286348 ------------------------------------------------------------------- Cartesian Forces: Max 0.034486990 RMS 0.010102890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016445916 RMS 0.002947649 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00068 0.00315 0.00475 0.00777 0.01044 Eigenvalues --- 0.01173 0.01466 0.01497 0.01729 0.01892 Eigenvalues --- 0.02041 0.02232 0.02348 0.02588 0.02800 Eigenvalues --- 0.03205 0.03531 0.04075 0.04243 0.05074 Eigenvalues --- 0.05767 0.07279 0.07736 0.07913 0.08944 Eigenvalues --- 0.09655 0.11255 0.12660 0.23864 0.28555 Eigenvalues --- 0.29798 0.30215 0.33449 0.34734 0.39081 Eigenvalues --- 0.39257 0.39686 0.40021 0.40058 0.49774 Eigenvalues --- 0.53265 0.65250 Eigenvectors required to have negative eigenvalues: R5 R9 R6 D47 R16 1 -0.33281 -0.31646 -0.23307 0.22357 0.22019 D65 R13 D1 D7 R11 1 -0.21795 -0.20367 -0.18060 0.17396 -0.15059 RFO step: Lambda0=2.508811566D-03 Lambda=-2.31375481D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.02345359 RMS(Int)= 0.00064723 Iteration 2 RMS(Cart)= 0.00048988 RMS(Int)= 0.00039618 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00039618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53001 0.00264 0.00000 0.01530 0.01499 2.54500 R2 2.01411 -0.00093 0.00000 -0.00100 -0.00112 2.01298 R3 2.02919 0.00008 0.00000 -0.00042 -0.00042 2.02877 R4 4.92967 0.01207 0.00000 0.06431 0.06416 4.99383 R5 4.30699 0.00768 0.00000 -0.07570 -0.07609 4.23090 R6 4.54465 0.00465 0.00000 -0.05338 -0.05346 4.49119 R7 2.02159 -0.00055 0.00000 -0.00022 -0.00030 2.02129 R8 2.00871 -0.00207 0.00000 0.00087 0.00103 2.00974 R9 4.12835 0.00822 0.00000 -0.06599 -0.06649 4.06186 R10 4.76716 0.01387 0.00000 0.08473 0.08469 4.85185 R11 4.40937 0.00658 0.00000 -0.01427 -0.01415 4.39522 R12 4.58359 0.01026 0.00000 0.10189 0.10239 4.68598 R13 4.41499 0.00521 0.00000 -0.03310 -0.03359 4.38140 R14 4.47489 0.00853 0.00000 0.02025 0.02042 4.49531 R15 4.08958 0.00959 0.00000 0.02704 0.02674 4.11631 R16 4.25013 0.01645 0.00000 0.16967 0.16993 4.42006 R17 2.52968 0.00082 0.00000 0.01433 0.01494 2.54461 R18 2.02892 0.00010 0.00000 0.00013 0.00013 2.02905 R19 2.01916 -0.00068 0.00000 -0.00019 -0.00017 2.01900 R20 2.68814 -0.00217 0.00000 -0.01985 -0.01953 2.66861 R21 2.03128 0.00019 0.00000 -0.00042 -0.00042 2.03085 R22 2.52923 -0.00012 0.00000 0.01408 0.01474 2.54397 R23 2.03115 0.00005 0.00000 -0.00033 -0.00033 2.03082 R24 2.02155 -0.00038 0.00000 -0.00054 -0.00037 2.02118 R25 2.02860 0.00006 0.00000 0.00015 0.00015 2.02875 A1 2.11280 -0.00087 0.00000 -0.00443 -0.00532 2.10748 A2 2.12042 0.00055 0.00000 -0.00468 -0.00511 2.11531 A3 1.52838 0.00081 0.00000 0.01221 0.01229 1.54067 A4 1.85508 0.00025 0.00000 0.01596 0.01576 1.87084 A5 1.66804 0.00067 0.00000 0.01186 0.01209 1.68013 A6 2.03825 0.00034 0.00000 -0.00030 -0.00090 2.03735 A7 1.84345 -0.00132 0.00000 0.02408 0.02412 1.86757 A8 2.13443 -0.00112 0.00000 0.01930 0.01903 2.15346 A9 1.59619 0.00033 0.00000 0.02286 0.02329 1.61948 A10 1.33712 0.00080 0.00000 0.02051 0.02051 1.35762 A11 0.86984 -0.00191 0.00000 -0.00072 -0.00108 0.86876 A12 2.12846 0.00134 0.00000 -0.00450 -0.00473 2.12372 A13 2.11129 -0.00049 0.00000 -0.00496 -0.00536 2.10593 A14 2.00379 -0.00315 0.00000 -0.02610 -0.02649 1.97730 A15 1.64639 -0.00191 0.00000 -0.02033 -0.02012 1.62627 A16 1.80022 -0.00239 0.00000 -0.02932 -0.02892 1.77130 A17 2.03503 -0.00076 0.00000 0.00105 -0.00046 2.03456 A18 2.06316 -0.00078 0.00000 0.03648 0.03634 2.09950 A19 1.24061 0.00167 0.00000 0.04631 0.04617 1.28677 A20 1.77507 0.00049 0.00000 0.04609 0.04618 1.82124 A21 0.90134 -0.00224 0.00000 -0.00668 -0.00707 0.89427 A22 1.84463 -0.00179 0.00000 -0.03648 -0.03714 1.80749 A23 0.81920 -0.00259 0.00000 -0.00421 -0.00458 0.81462 A24 2.00381 0.00191 0.00000 0.06020 0.06046 2.06427 A25 1.59882 -0.00156 0.00000 -0.04091 -0.04077 1.55805 A26 1.21159 0.00078 0.00000 0.03081 0.03051 1.24210 A27 1.56940 -0.00074 0.00000 -0.03617 -0.03639 1.53301 A28 1.96017 -0.00186 0.00000 0.02655 0.02651 1.98667 A29 2.10716 -0.00023 0.00000 -0.00136 -0.00116 2.10600 A30 2.15138 0.00004 0.00000 -0.00238 -0.00367 2.14771 A31 2.01503 0.00002 0.00000 -0.00417 -0.00475 2.01028 A32 1.55881 0.00112 0.00000 0.01161 0.01151 1.57032 A33 2.01537 -0.00043 0.00000 0.00156 0.00120 2.01657 A34 1.80207 -0.00020 0.00000 0.00205 0.00171 1.80378 A35 1.58208 0.00137 0.00000 0.00789 0.00790 1.58998 A36 2.15638 -0.00020 0.00000 -0.01586 -0.01626 2.14012 A37 2.07237 0.00035 0.00000 -0.00014 -0.00043 2.07194 A38 2.04392 -0.00025 0.00000 0.01029 0.01024 2.05417 A39 1.54895 0.00002 0.00000 -0.00318 -0.00340 1.54554 A40 2.00982 0.00026 0.00000 0.01731 0.01709 2.02691 A41 1.77433 -0.00082 0.00000 -0.00995 -0.01022 1.76411 A42 1.58993 0.00151 0.00000 0.02312 0.02300 1.61293 A43 2.15626 -0.00035 0.00000 -0.01577 -0.01672 2.13954 A44 2.04554 0.00020 0.00000 0.00971 0.00968 2.05522 A45 2.07099 0.00004 0.00000 0.00043 0.00071 2.07170 A46 1.84278 -0.00093 0.00000 -0.01726 -0.01761 1.82517 A47 1.91726 -0.00194 0.00000 0.01289 0.01290 1.93016 A48 1.57596 -0.00004 0.00000 -0.01781 -0.01813 1.55783 A49 2.14722 -0.00012 0.00000 -0.00141 -0.00230 2.14491 A50 2.11116 -0.00012 0.00000 -0.00148 -0.00141 2.10975 A51 2.01651 0.00015 0.00000 -0.00401 -0.00467 2.01184 D1 2.98576 0.00092 0.00000 -0.06935 -0.06933 2.91642 D2 -0.01201 0.00019 0.00000 0.00199 0.00205 -0.00997 D3 -1.52291 0.00042 0.00000 -0.03484 -0.03446 -1.55737 D4 -1.07568 -0.00095 0.00000 -0.04126 -0.04141 -1.11708 D5 -1.97595 0.00160 0.00000 -0.03214 -0.03220 -2.00815 D6 0.01336 0.00079 0.00000 -0.00198 -0.00205 0.01131 D7 -2.98441 0.00006 0.00000 0.06937 0.06933 -2.91508 D8 1.78788 0.00029 0.00000 0.03253 0.03282 1.82070 D9 2.23512 -0.00108 0.00000 0.02611 0.02587 2.26099 D10 1.33484 0.00147 0.00000 0.03523 0.03508 1.36993 D11 -2.20231 0.00136 0.00000 -0.03301 -0.03273 -2.23503 D12 1.08311 0.00063 0.00000 0.03834 0.03865 1.12176 D13 -0.42779 0.00086 0.00000 0.00150 0.00215 -0.42565 D14 0.01944 -0.00050 0.00000 -0.00492 -0.00480 0.01464 D15 -0.88083 0.00205 0.00000 0.00420 0.00441 -0.87642 D16 -1.76902 -0.00003 0.00000 -0.03953 -0.03995 -1.80897 D17 1.51639 -0.00076 0.00000 0.03182 0.03143 1.54782 D18 0.00549 -0.00053 0.00000 -0.00502 -0.00508 0.00041 D19 0.45273 -0.00189 0.00000 -0.01144 -0.01203 0.44070 D20 -0.44754 0.00066 0.00000 -0.00232 -0.00282 -0.45036 D21 -1.34270 -0.00054 0.00000 -0.03339 -0.03341 -1.37612 D22 1.94271 -0.00126 0.00000 0.03796 0.03797 1.98068 D23 0.43181 -0.00104 0.00000 0.00112 0.00146 0.43327 D24 0.87905 -0.00240 0.00000 -0.00530 -0.00549 0.87356 D25 -0.02122 0.00015 0.00000 0.00382 0.00372 -0.01750 D26 -0.03440 0.00076 0.00000 0.00779 0.00780 -0.02659 D27 -2.12287 0.00046 0.00000 -0.00571 -0.00564 -2.12851 D28 -2.23833 -0.00007 0.00000 -0.00348 -0.00354 -2.24187 D29 1.95638 -0.00037 0.00000 -0.01699 -0.01698 1.93940 D30 -1.76890 0.00022 0.00000 0.00252 0.00224 -1.76666 D31 2.42582 -0.00008 0.00000 -0.01099 -0.01120 2.41461 D32 -3.08259 0.00026 0.00000 -0.00223 -0.00167 -3.08426 D33 1.04527 -0.00050 0.00000 -0.00921 -0.00905 1.03622 D34 3.06890 0.00014 0.00000 0.01002 0.00927 3.07817 D35 -0.03563 0.00081 0.00000 0.00828 0.00824 -0.02739 D36 2.05768 0.00102 0.00000 0.02670 0.02659 2.08427 D37 2.23342 0.00061 0.00000 0.00711 0.00657 2.23999 D38 -1.95645 0.00082 0.00000 0.02553 0.02492 -1.93154 D39 1.76817 -0.00048 0.00000 -0.01234 -0.01194 1.75623 D40 -2.42170 -0.00027 0.00000 0.00607 0.00641 -2.41529 D41 1.09552 -0.00044 0.00000 -0.02257 -0.02253 1.07300 D42 1.97572 0.00123 0.00000 0.01252 0.01398 1.98969 D43 -1.14162 -0.00096 0.00000 0.01763 0.01724 -1.12438 D44 1.83996 -0.00173 0.00000 -0.02447 -0.02428 1.81568 D45 -3.02839 -0.00019 0.00000 0.02695 0.02634 -3.00205 D46 -0.04680 -0.00096 0.00000 -0.01516 -0.01519 -0.06199 D47 0.26857 0.00116 0.00000 0.09076 0.09044 0.35901 D48 -3.03303 0.00039 0.00000 0.04866 0.04891 -2.98412 D49 0.01824 -0.00044 0.00000 -0.00434 -0.00430 0.01394 D50 0.37550 -0.00143 0.00000 -0.00783 -0.00776 0.36774 D51 -0.91012 0.00075 0.00000 0.05810 0.05741 -0.85270 D52 2.07469 -0.00008 0.00000 0.01617 0.01595 2.09064 D53 -0.34508 0.00088 0.00000 -0.00207 -0.00193 -0.34701 D54 0.01218 -0.00012 0.00000 -0.00556 -0.00539 0.00679 D55 -1.27343 0.00207 0.00000 0.06037 0.05978 -1.21365 D56 1.71137 0.00124 0.00000 0.01844 0.01832 1.72969 D57 0.93415 -0.00123 0.00000 -0.05784 -0.05730 0.87684 D58 1.29141 -0.00223 0.00000 -0.06134 -0.06077 1.23064 D59 0.00580 -0.00005 0.00000 0.00459 0.00440 0.01020 D60 2.99060 -0.00088 0.00000 -0.03734 -0.03706 2.95354 D61 -2.04985 -0.00052 0.00000 -0.01554 -0.01531 -2.06516 D62 -1.69259 -0.00152 0.00000 -0.01903 -0.01877 -1.71136 D63 -2.97820 0.00066 0.00000 0.04690 0.04640 -2.93180 D64 0.00660 -0.00017 0.00000 0.00497 0.00494 0.01154 D65 -0.25560 -0.00103 0.00000 -0.08702 -0.08666 -0.34227 D66 3.03033 -0.00025 0.00000 -0.02706 -0.02645 3.00388 D67 3.04493 -0.00020 0.00000 -0.04528 -0.04556 2.99937 D68 0.04768 0.00058 0.00000 0.01469 0.01465 0.06233 Item Value Threshold Converged? Maximum Force 0.016446 0.000450 NO RMS Force 0.002948 0.000300 NO Maximum Displacement 0.098175 0.001800 NO RMS Displacement 0.023565 0.001200 NO Predicted change in Energy=-5.490165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851551 -0.546920 -1.983544 2 6 0 1.831592 0.799622 -1.970349 3 1 0 2.773251 -1.077378 -2.045089 4 1 0 0.955585 -1.114783 -2.148907 5 1 0 0.925279 1.349420 -2.113203 6 1 0 2.737067 1.355880 -2.012102 7 6 0 1.966930 1.632269 0.006639 8 6 0 3.092643 0.938819 0.261777 9 1 0 2.003700 2.691048 -0.168059 10 1 0 0.988368 1.229604 0.154190 11 6 0 3.118116 -0.471242 0.334543 12 1 0 4.035024 1.454434 0.230192 13 6 0 2.020738 -1.227075 0.142816 14 1 0 4.077986 -0.953520 0.365447 15 1 0 1.027099 -0.840156 0.226134 16 1 0 2.092354 -2.296384 0.079533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 H 1.065225 2.101294 0.000000 4 H 1.073578 2.112870 1.821013 0.000000 5 H 2.114449 1.069621 3.051064 2.464649 0.000000 6 H 2.098953 1.063509 2.433751 3.049028 1.814618 7 C 2.953474 2.149441 3.493126 3.635313 2.378817 8 C 2.964657 2.567491 3.080372 3.820431 3.241387 9 H 3.715316 2.618275 4.279776 4.416634 2.597411 10 H 2.910503 2.325849 3.653054 3.286561 2.271433 11 C 2.642621 2.929636 2.479714 3.355326 3.756968 12 H 3.697783 3.182180 3.630295 4.663039 3.895258 13 C 2.238894 2.934066 2.318538 2.529656 3.595551 14 H 3.261916 3.684526 2.743785 4.012153 4.624587 15 H 2.376633 2.856679 2.874678 2.391936 3.205793 16 H 2.715676 3.722266 2.542364 2.766653 4.411581 6 7 8 9 10 6 H 0.000000 7 C 2.178260 0.000000 8 C 2.338995 1.346550 0.000000 9 H 2.391860 1.073724 2.107336 0.000000 10 H 2.786882 1.068407 2.126994 1.808470 0.000000 11 C 2.998386 2.420230 1.412167 3.390371 2.731526 12 H 2.592737 2.087729 1.074681 2.411243 3.055885 13 C 3.439253 2.863091 2.419551 3.930474 2.664806 14 H 3.575490 3.357322 2.136023 4.227313 3.788984 15 H 3.571591 2.654119 2.726259 3.684907 2.071372 16 H 4.257889 3.931330 3.391213 4.994361 3.695531 11 12 13 14 15 11 C 0.000000 12 H 2.135378 0.000000 13 C 1.346210 3.354918 0.000000 14 H 1.074662 2.412133 2.087263 0.000000 15 H 2.126077 3.783222 1.069564 3.056169 0.000000 16 H 2.109113 4.226736 1.073571 2.414076 1.810210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431020 1.561023 -0.261492 2 6 0 0.888148 1.291042 -0.235935 3 1 0 -1.022682 1.306584 -1.109962 4 1 0 -0.877899 2.219787 0.458854 5 1 0 1.533604 1.712855 0.505381 6 1 0 1.359500 0.810802 -1.059492 7 6 0 1.341738 -0.657809 0.549136 8 6 0 0.515914 -1.247347 -0.336108 9 1 0 2.407083 -0.732350 0.437921 10 1 0 1.008727 -0.267484 1.486283 11 6 0 -0.881235 -1.042132 -0.327332 12 1 0 0.942322 -1.744929 -1.187887 13 6 0 -1.489600 -0.232719 0.559813 14 1 0 -1.445483 -1.403822 -1.167393 15 1 0 -1.036022 0.063523 1.482025 16 1 0 -2.532815 0.002678 0.465773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2975663 4.0448939 2.5431479 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0910218368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.583719401 A.U. after 15 cycles Convg = 0.5703D-08 -V/T = 2.0002 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 -0.005233869 -0.005133966 -0.012716661 2 6 -0.001532665 0.005243896 -0.022803650 3 1 -0.001214949 -0.001117688 -0.012716640 4 1 0.000409281 -0.000550017 -0.001017882 5 1 -0.001854009 0.000990680 -0.006470523 6 1 -0.001864331 -0.000054393 -0.021770654 7 6 -0.002329192 0.002128824 0.014381676 8 6 0.008141499 -0.004489607 0.025423944 9 1 -0.000042267 0.000084175 0.000031868 10 1 -0.000105889 0.000564052 0.006992791 11 6 0.007216464 0.005346886 0.017952879 12 1 0.000197300 0.000109931 0.000876365 13 6 -0.002516862 -0.002607952 0.005395459 14 1 0.000143442 0.000240464 0.000973079 15 1 0.000462526 -0.000663712 0.005202189 16 1 0.000123521 -0.000091575 0.000265760 ------------------------------------------------------------------- Cartesian Forces: Max 0.025423944 RMS 0.007811197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013486233 RMS 0.002374698 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00906 0.00314 0.00476 0.00782 0.01032 Eigenvalues --- 0.01168 0.01463 0.01479 0.01719 0.01889 Eigenvalues --- 0.02030 0.02245 0.02368 0.02593 0.02779 Eigenvalues --- 0.03186 0.03827 0.04039 0.04376 0.05073 Eigenvalues --- 0.05740 0.07245 0.07720 0.07885 0.08867 Eigenvalues --- 0.09527 0.11059 0.12515 0.23790 0.28394 Eigenvalues --- 0.29760 0.30127 0.33400 0.34537 0.39079 Eigenvalues --- 0.39255 0.39685 0.40015 0.40054 0.49156 Eigenvalues --- 0.52833 0.65037 Eigenvectors required to have negative eigenvalues: R5 R9 D47 D65 R16 1 0.35152 0.33102 -0.23320 0.23254 -0.23022 D1 D7 R6 R13 D48 1 0.20275 -0.18569 0.17369 0.15600 -0.14514 RFO step: Lambda0=1.510615761D-07 Lambda=-1.60635132D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.01751603 RMS(Int)= 0.00013748 Iteration 2 RMS(Cart)= 0.00010733 RMS(Int)= 0.00008253 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00661 0.00000 0.00978 0.00982 2.55482 R2 2.01298 -0.00056 0.00000 0.00152 0.00149 2.01448 R3 2.02877 0.00011 0.00000 -0.00003 -0.00003 2.02874 R4 4.99383 0.00888 0.00000 0.08105 0.08104 5.07487 R5 4.23090 0.00489 0.00000 0.05595 0.05596 4.28686 R6 4.49119 0.00412 0.00000 0.06118 0.06126 4.55244 R7 2.02129 0.00022 0.00000 0.00216 0.00208 2.02337 R8 2.00974 -0.00152 0.00000 0.00204 0.00200 2.01174 R9 4.06186 0.00570 0.00000 0.06386 0.06387 4.12573 R10 4.85185 0.01047 0.00000 0.09290 0.09291 4.94476 R11 4.39522 0.00551 0.00000 0.06672 0.06682 4.46204 R12 4.68598 0.00891 0.00000 0.11815 0.11813 4.80411 R13 4.38140 0.00444 0.00000 0.07716 0.07724 4.45864 R14 4.49531 0.00645 0.00000 0.07288 0.07292 4.56823 R15 4.11631 0.00798 0.00000 0.10119 0.10131 4.21762 R16 4.42006 0.01349 0.00000 0.14514 0.14514 4.56520 R17 2.54461 0.00222 0.00000 0.00241 0.00220 2.54681 R18 2.02905 0.00008 0.00000 0.00002 0.00002 2.02907 R19 2.01900 -0.00061 0.00000 0.00037 0.00020 2.01920 R20 2.66861 -0.00206 0.00000 0.00062 0.00057 2.66918 R21 2.03085 0.00020 0.00000 0.00029 0.00029 2.03115 R22 2.54397 0.00177 0.00000 0.00231 0.00216 2.54613 R23 2.03082 0.00005 0.00000 0.00039 0.00039 2.03121 R24 2.02118 -0.00060 0.00000 -0.00097 -0.00110 2.02009 R25 2.02875 0.00008 0.00000 0.00000 0.00000 2.02876 A1 2.10748 -0.00076 0.00000 0.00031 0.00022 2.10770 A2 2.11531 0.00064 0.00000 0.00120 0.00117 2.11648 A3 1.54067 0.00002 0.00000 0.00273 0.00276 1.54343 A4 1.87084 -0.00003 0.00000 0.00100 0.00101 1.87184 A5 1.68013 0.00033 0.00000 0.00534 0.00532 1.68545 A6 2.03735 0.00004 0.00000 -0.00484 -0.00484 2.03252 A7 1.86757 -0.00043 0.00000 0.00680 0.00684 1.87441 A8 2.15346 -0.00053 0.00000 -0.01050 -0.01045 2.14302 A9 1.61948 0.00014 0.00000 -0.00103 -0.00103 1.61845 A10 1.35762 0.00067 0.00000 0.00179 0.00175 1.35937 A11 0.86876 -0.00128 0.00000 -0.01535 -0.01521 0.85355 A12 2.12372 0.00098 0.00000 -0.00243 -0.00248 2.12124 A13 2.10593 -0.00056 0.00000 0.00042 0.00040 2.10633 A14 1.97730 -0.00247 0.00000 -0.01175 -0.01170 1.96560 A15 1.62627 -0.00184 0.00000 -0.00505 -0.00507 1.62120 A16 1.77130 -0.00189 0.00000 -0.00776 -0.00780 1.76350 A17 2.03456 -0.00044 0.00000 -0.00194 -0.00207 2.03250 A18 2.09950 -0.00013 0.00000 -0.00344 -0.00337 2.09613 A19 1.28677 0.00139 0.00000 0.01153 0.01148 1.29825 A20 1.82124 0.00096 0.00000 0.01510 0.01518 1.83643 A21 0.89427 -0.00150 0.00000 -0.01812 -0.01795 0.87632 A22 1.80749 -0.00092 0.00000 0.00588 0.00590 1.81339 A23 0.81462 -0.00181 0.00000 -0.01642 -0.01616 0.79847 A24 2.06427 0.00141 0.00000 0.00985 0.00992 2.07419 A25 1.55805 -0.00074 0.00000 0.01093 0.01090 1.56895 A26 1.24210 0.00102 0.00000 0.00875 0.00873 1.25083 A27 1.53301 -0.00022 0.00000 0.00655 0.00674 1.53975 A28 1.98667 -0.00087 0.00000 -0.00505 -0.00491 1.98176 A29 2.10600 -0.00016 0.00000 -0.00295 -0.00315 2.10284 A30 2.14771 -0.00036 0.00000 -0.00598 -0.00621 2.14150 A31 2.01028 0.00017 0.00000 0.00266 0.00258 2.01286 A32 1.57032 0.00111 0.00000 0.00034 0.00035 1.57067 A33 2.01657 -0.00019 0.00000 0.00611 0.00616 2.02273 A34 1.80378 0.00009 0.00000 -0.00687 -0.00671 1.79706 A35 1.58998 0.00112 0.00000 0.01422 0.01424 1.60422 A36 2.14012 0.00009 0.00000 0.00023 0.00024 2.14035 A37 2.07194 0.00025 0.00000 0.00176 0.00177 2.07371 A38 2.05417 -0.00041 0.00000 -0.00219 -0.00222 2.05195 A39 1.54554 0.00073 0.00000 0.00212 0.00207 1.54761 A40 2.02691 0.00012 0.00000 0.00531 0.00536 2.03227 A41 1.76411 0.00009 0.00000 -0.00270 -0.00262 1.76150 A42 1.61293 0.00101 0.00000 0.01245 0.01242 1.62535 A43 2.13954 0.00021 0.00000 0.00310 0.00302 2.14256 A44 2.05522 -0.00024 0.00000 -0.00245 -0.00243 2.05278 A45 2.07170 -0.00003 0.00000 -0.00069 -0.00064 2.07106 A46 1.82517 -0.00056 0.00000 0.00198 0.00201 1.82718 A47 1.93016 -0.00062 0.00000 -0.00179 -0.00170 1.92846 A48 1.55783 -0.00003 0.00000 0.00198 0.00206 1.55989 A49 2.14491 -0.00057 0.00000 -0.00482 -0.00498 2.13994 A50 2.10975 0.00004 0.00000 -0.00205 -0.00213 2.10762 A51 2.01184 0.00026 0.00000 0.00216 0.00208 2.01392 D1 2.91642 0.00006 0.00000 -0.02052 -0.02050 2.89592 D2 -0.00997 0.00020 0.00000 0.00182 0.00180 -0.00817 D3 -1.55737 -0.00029 0.00000 -0.01990 -0.01990 -1.57727 D4 -1.11708 -0.00110 0.00000 -0.03063 -0.03049 -1.14757 D5 -2.00815 0.00066 0.00000 -0.01169 -0.01176 -2.01991 D6 0.01131 0.00044 0.00000 -0.00304 -0.00304 0.00827 D7 -2.91508 0.00058 0.00000 0.01930 0.01926 -2.89582 D8 1.82070 0.00009 0.00000 -0.00243 -0.00244 1.81826 D9 2.26099 -0.00072 0.00000 -0.01315 -0.01303 2.24796 D10 1.36993 0.00104 0.00000 0.00579 0.00570 1.37563 D11 -2.23503 0.00080 0.00000 0.00751 0.00743 -2.22760 D12 1.12176 0.00094 0.00000 0.02985 0.02973 1.15149 D13 -0.42565 0.00045 0.00000 0.00813 0.00803 -0.41761 D14 0.01464 -0.00036 0.00000 -0.00260 -0.00255 0.01209 D15 -0.87642 0.00140 0.00000 0.01635 0.01617 -0.86025 D16 -1.80897 -0.00003 0.00000 -0.00302 -0.00300 -1.81198 D17 1.54782 0.00011 0.00000 0.01932 0.01930 1.56712 D18 0.00041 -0.00037 0.00000 -0.00240 -0.00240 -0.00199 D19 0.44070 -0.00119 0.00000 -0.01313 -0.01299 0.42772 D20 -0.45036 0.00058 0.00000 0.00582 0.00574 -0.44462 D21 -1.37612 -0.00054 0.00000 -0.00832 -0.00826 -1.38438 D22 1.98068 -0.00040 0.00000 0.01402 0.01404 1.99472 D23 0.43327 -0.00088 0.00000 -0.00771 -0.00766 0.42561 D24 0.87356 -0.00170 0.00000 -0.01843 -0.01824 0.85532 D25 -0.01750 0.00007 0.00000 0.00051 0.00048 -0.01702 D26 -0.02659 0.00058 0.00000 0.00421 0.00422 -0.02238 D27 -2.12851 0.00042 0.00000 0.00446 0.00444 -2.12406 D28 -2.24187 -0.00002 0.00000 0.00528 0.00526 -2.23661 D29 1.93940 -0.00017 0.00000 0.00553 0.00549 1.94489 D30 -1.76666 -0.00007 0.00000 -0.00319 -0.00317 -1.76982 D31 2.41461 -0.00022 0.00000 -0.00294 -0.00294 2.41167 D32 -3.08426 0.00047 0.00000 0.00726 0.00725 -3.07702 D33 1.03622 -0.00028 0.00000 0.00611 0.00613 1.04235 D34 3.07817 -0.00011 0.00000 -0.00201 -0.00193 3.07624 D35 -0.02739 0.00061 0.00000 0.00442 0.00441 -0.02298 D36 2.08427 0.00070 0.00000 0.00384 0.00384 2.08811 D37 2.23999 0.00030 0.00000 -0.00472 -0.00468 2.23531 D38 -1.93154 0.00040 0.00000 -0.00529 -0.00525 -1.93679 D39 1.75623 -0.00016 0.00000 0.00062 0.00064 1.75688 D40 -2.41529 -0.00007 0.00000 0.00005 0.00007 -2.41522 D41 1.07300 -0.00025 0.00000 0.00218 0.00235 1.07535 D42 1.98969 0.00068 0.00000 -0.00382 -0.00380 1.98589 D43 -1.12438 -0.00061 0.00000 0.00916 0.00927 -1.11511 D44 1.81568 -0.00109 0.00000 0.00775 0.00777 1.82345 D45 -3.00205 -0.00058 0.00000 -0.01156 -0.01143 -3.01348 D46 -0.06199 -0.00106 0.00000 -0.01297 -0.01292 -0.07492 D47 0.35901 0.00138 0.00000 0.02350 0.02345 0.38245 D48 -2.98412 0.00090 0.00000 0.02209 0.02196 -2.96216 D49 0.01394 -0.00030 0.00000 -0.00242 -0.00239 0.01156 D50 0.36774 -0.00095 0.00000 -0.00793 -0.00790 0.35984 D51 -0.85270 0.00060 0.00000 0.00468 0.00480 -0.84790 D52 2.09064 0.00021 0.00000 0.00435 0.00440 2.09504 D53 -0.34701 0.00061 0.00000 0.00300 0.00306 -0.34394 D54 0.00679 -0.00004 0.00000 -0.00251 -0.00245 0.00434 D55 -1.21365 0.00151 0.00000 0.01010 0.01025 -1.20340 D56 1.72969 0.00111 0.00000 0.00977 0.00985 1.73954 D57 0.87684 -0.00102 0.00000 -0.01007 -0.01017 0.86667 D58 1.23064 -0.00168 0.00000 -0.01559 -0.01568 1.21496 D59 0.01020 -0.00012 0.00000 -0.00297 -0.00298 0.00722 D60 2.95354 -0.00052 0.00000 -0.00330 -0.00338 2.95016 D61 -2.06516 -0.00062 0.00000 -0.00910 -0.00913 -2.07428 D62 -1.71136 -0.00127 0.00000 -0.01462 -0.01464 -1.72600 D63 -2.93180 0.00028 0.00000 -0.00200 -0.00194 -2.93374 D64 0.01154 -0.00012 0.00000 -0.00233 -0.00234 0.00920 D65 -0.34227 -0.00128 0.00000 -0.02229 -0.02226 -0.36452 D66 3.00388 0.00029 0.00000 0.00595 0.00586 3.00974 D67 2.99937 -0.00085 0.00000 -0.02177 -0.02166 2.97770 D68 0.06233 0.00072 0.00000 0.00647 0.00645 0.06878 Item Value Threshold Converged? Maximum Force 0.013486 0.000450 NO RMS Force 0.002375 0.000300 NO Maximum Displacement 0.103976 0.001800 NO RMS Displacement 0.017533 0.001200 NO Predicted change in Energy=-6.930084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.841732 -0.549142 -2.005578 2 6 0 1.823810 0.802675 -1.998851 3 1 0 2.761532 -1.081840 -2.086760 4 1 0 0.944484 -1.117500 -2.161944 5 1 0 0.915526 1.351455 -2.141363 6 1 0 2.729291 1.358326 -2.067123 7 6 0 1.972427 1.634438 0.014262 8 6 0 3.095578 0.940035 0.283826 9 1 0 2.013394 2.695161 -0.147293 10 1 0 0.994390 1.233138 0.169576 11 6 0 3.120524 -0.470441 0.354598 12 1 0 4.039420 1.453925 0.265112 13 6 0 2.026670 -1.230142 0.150382 14 1 0 4.081457 -0.950394 0.394523 15 1 0 1.033248 -0.846680 0.244165 16 1 0 2.103803 -2.299374 0.092486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351952 0.000000 3 H 1.066016 2.106762 0.000000 4 H 1.073562 2.118227 1.818952 0.000000 5 H 2.118623 1.070723 3.054774 2.469211 0.000000 6 H 2.104753 1.064568 2.440458 3.053562 1.815296 7 C 2.977391 2.183241 3.523513 3.655914 2.417403 8 C 3.005187 2.616654 3.133567 3.852590 3.286858 9 H 3.742752 2.654377 4.311262 4.442722 2.643327 10 H 2.936972 2.361210 3.684151 3.311190 2.315310 11 C 2.685504 2.973384 2.542226 3.389221 3.796201 12 H 3.741410 3.233974 3.687059 4.699092 3.944660 13 C 2.268507 2.965248 2.359410 2.555516 3.626482 14 H 3.307243 3.728064 2.813582 4.050191 4.663941 15 H 2.409049 2.894215 2.911267 2.422929 3.245982 16 H 2.744788 3.751639 2.581493 2.797016 4.441918 6 7 8 9 10 6 H 0.000000 7 C 2.231870 0.000000 8 C 2.415802 1.347712 0.000000 9 H 2.446505 1.073737 2.106526 0.000000 10 H 2.833439 1.068514 2.124607 1.810051 0.000000 11 C 3.059769 2.421667 1.412471 3.390968 2.730725 12 H 2.676733 2.089969 1.074836 2.411540 3.054519 13 C 3.480111 2.868325 2.422817 3.936596 2.670902 14 H 3.635691 3.357672 2.134932 4.226171 3.787928 15 H 3.616720 2.662867 2.728942 3.695749 2.081518 16 H 4.293474 3.936783 3.393229 5.001105 3.703429 11 12 13 14 15 11 C 0.000000 12 H 2.134377 0.000000 13 C 1.347355 3.356865 0.000000 14 H 1.074868 2.408166 2.088065 0.000000 15 H 2.123787 3.785538 1.068983 3.053677 0.000000 16 H 2.108891 4.226544 1.073573 2.412901 1.810916 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 1.462788 0.751147 -0.251843 2 6 0 1.479941 -0.600525 -0.230257 3 1 0 1.115228 1.278375 -1.110692 4 1 0 2.000001 1.326918 0.477832 5 1 0 2.022222 -1.141872 0.517621 6 1 0 1.139450 -1.161597 -1.068451 7 6 0 -0.375102 -1.451585 0.545018 8 6 0 -1.129183 -0.767224 -0.337785 9 1 0 -0.237460 -2.511042 0.437703 10 1 0 -0.077939 -1.045160 1.487480 11 6 0 -1.219347 0.642349 -0.330860 12 1 0 -1.531659 -1.287247 -1.187998 13 6 0 -0.553035 1.411206 0.552458 14 1 0 -1.692968 1.115456 -1.171809 15 1 0 -0.185247 1.033583 1.482436 16 1 0 -0.548003 2.480380 0.455498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2897215 3.9285092 2.4906830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6564249271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.591104495 A.U. after 14 cycles Convg = 0.4911D-08 -V/T = 2.0006 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 -0.004344436 0.003150459 -0.012786489 2 6 -0.001682682 -0.003254364 -0.020846855 3 1 -0.000966469 -0.000780637 -0.009591961 4 1 0.000014748 -0.000186049 0.000081652 5 1 -0.001426333 0.000596317 -0.004321305 6 1 -0.001633034 -0.000147853 -0.016752593 7 6 0.000920041 0.002091096 0.015688946 8 6 0.004690314 -0.001246845 0.019396311 9 1 -0.000320556 0.000014906 -0.000730575 10 1 -0.000323012 0.000206613 0.004100436 11 6 0.004591363 0.001143000 0.013956831 12 1 -0.000050862 0.000216881 0.000659569 13 6 0.000698800 -0.001583763 0.007841504 14 1 0.000021905 0.000170443 0.000758496 15 1 -0.000177293 -0.000324464 0.002786705 16 1 -0.000012494 -0.000065739 -0.000240672 ------------------------------------------------------------------- Cartesian Forces: Max 0.020846855 RMS 0.006451341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010320931 RMS 0.001865333 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01303 0.00314 0.00476 0.00768 0.01029 Eigenvalues --- 0.01159 0.01467 0.01545 0.01732 0.01848 Eigenvalues --- 0.02067 0.02128 0.02383 0.02566 0.02843 Eigenvalues --- 0.02974 0.03232 0.04028 0.04170 0.05035 Eigenvalues --- 0.05734 0.07227 0.07712 0.07849 0.08839 Eigenvalues --- 0.09477 0.11003 0.12465 0.23759 0.28330 Eigenvalues --- 0.29741 0.30086 0.33380 0.34507 0.39078 Eigenvalues --- 0.39254 0.39684 0.40014 0.40052 0.48940 Eigenvalues --- 0.52692 0.64715 Eigenvectors required to have negative eigenvalues: R5 R9 R13 D65 D47 1 0.38950 0.37998 0.22380 0.21025 -0.20820 R6 D1 R14 R11 D7 1 0.19266 0.17396 0.16699 0.16320 -0.16023 RFO step: Lambda0=4.610438030D-03 Lambda=-1.27880466D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.02268937 RMS(Int)= 0.00065088 Iteration 2 RMS(Cart)= 0.00049331 RMS(Int)= 0.00038153 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00038153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55482 -0.00100 0.00000 0.01548 0.01521 2.57003 R2 2.01448 -0.00023 0.00000 0.00020 0.00016 2.01464 R3 2.02874 0.00007 0.00000 -0.00029 -0.00029 2.02845 R4 5.07487 0.00738 0.00000 0.05522 0.05497 5.12983 R5 4.28686 0.00516 0.00000 -0.07547 -0.07584 4.21102 R6 4.55244 0.00293 0.00000 -0.04001 -0.03997 4.51248 R7 2.02337 -0.00028 0.00000 0.00034 0.00026 2.02363 R8 2.01174 -0.00114 0.00000 0.00155 0.00184 2.01358 R9 4.12573 0.00569 0.00000 -0.05966 -0.06005 4.06567 R10 4.94476 0.00856 0.00000 0.08122 0.08108 5.02584 R11 4.46204 0.00417 0.00000 -0.00801 -0.00779 4.45425 R12 4.80411 0.00676 0.00000 0.11186 0.11235 4.91646 R13 4.45864 0.00381 0.00000 -0.01544 -0.01585 4.44279 R14 4.56823 0.00547 0.00000 0.01639 0.01654 4.58477 R15 4.21762 0.00654 0.00000 0.04696 0.04659 4.26422 R16 4.56520 0.01032 0.00000 0.18318 0.18339 4.74859 R17 2.54681 0.00013 0.00000 0.01668 0.01720 2.56401 R18 2.02907 0.00011 0.00000 0.00026 0.00026 2.02933 R19 2.01920 -0.00021 0.00000 0.00055 0.00059 2.01979 R20 2.66918 -0.00053 0.00000 -0.01865 -0.01838 2.65080 R21 2.03115 0.00005 0.00000 -0.00046 -0.00046 2.03068 R22 2.54613 -0.00059 0.00000 0.01575 0.01623 2.56236 R23 2.03121 -0.00003 0.00000 -0.00042 -0.00042 2.03079 R24 2.02009 0.00015 0.00000 0.00038 0.00052 2.02060 R25 2.02876 0.00008 0.00000 0.00024 0.00024 2.02900 A1 2.10770 -0.00032 0.00000 -0.00631 -0.00733 2.10037 A2 2.11648 0.00013 0.00000 -0.00540 -0.00568 2.11080 A3 1.54343 0.00078 0.00000 0.01187 0.01199 1.55542 A4 1.87184 0.00036 0.00000 0.01472 0.01450 1.88634 A5 1.68545 0.00059 0.00000 0.01123 0.01151 1.69696 A6 2.03252 0.00018 0.00000 -0.00257 -0.00325 2.02927 A7 1.87441 -0.00069 0.00000 0.03209 0.03212 1.90653 A8 2.14302 -0.00097 0.00000 0.01195 0.01171 2.15472 A9 1.61845 0.00005 0.00000 0.01606 0.01646 1.63491 A10 1.35937 0.00021 0.00000 0.01371 0.01368 1.37305 A11 0.85355 -0.00121 0.00000 -0.00177 -0.00208 0.85147 A12 2.12124 0.00067 0.00000 -0.00578 -0.00599 2.11525 A13 2.10633 -0.00017 0.00000 -0.00638 -0.00693 2.09940 A14 1.96560 -0.00152 0.00000 -0.02513 -0.02550 1.94010 A15 1.62120 -0.00073 0.00000 -0.01924 -0.01912 1.60209 A16 1.76350 -0.00116 0.00000 -0.02631 -0.02594 1.73756 A17 2.03250 -0.00045 0.00000 -0.00243 -0.00404 2.02846 A18 2.09613 -0.00078 0.00000 0.03072 0.03059 2.12672 A19 1.29825 0.00076 0.00000 0.03904 0.03888 1.33713 A20 1.83643 0.00041 0.00000 0.05296 0.05309 1.88952 A21 0.87632 -0.00142 0.00000 -0.00756 -0.00791 0.86841 A22 1.81339 -0.00092 0.00000 -0.02760 -0.02820 1.78519 A23 0.79847 -0.00155 0.00000 -0.00568 -0.00603 0.79244 A24 2.07419 0.00105 0.00000 0.05664 0.05689 2.13108 A25 1.56895 -0.00077 0.00000 -0.02967 -0.02961 1.53935 A26 1.25083 0.00015 0.00000 0.02782 0.02758 1.27841 A27 1.53975 -0.00023 0.00000 -0.02701 -0.02704 1.51271 A28 1.98176 -0.00145 0.00000 0.02380 0.02363 2.00539 A29 2.10284 0.00003 0.00000 -0.00160 -0.00170 2.10114 A30 2.14150 -0.00014 0.00000 -0.00724 -0.00854 2.13296 A31 2.01286 0.00000 0.00000 -0.00544 -0.00607 2.00679 A32 1.57067 0.00028 0.00000 0.00877 0.00872 1.57939 A33 2.02273 -0.00005 0.00000 0.00548 0.00509 2.02782 A34 1.79706 -0.00047 0.00000 -0.00154 -0.00185 1.79521 A35 1.60422 0.00097 0.00000 0.01237 0.01247 1.61669 A36 2.14035 -0.00016 0.00000 -0.01565 -0.01600 2.12435 A37 2.07371 0.00012 0.00000 -0.00016 -0.00028 2.07344 A38 2.05195 -0.00004 0.00000 0.00962 0.00956 2.06151 A39 1.54761 -0.00031 0.00000 -0.00122 -0.00144 1.54617 A40 2.03227 0.00036 0.00000 0.01531 0.01507 2.04734 A41 1.76150 -0.00071 0.00000 -0.00819 -0.00843 1.75307 A42 1.62535 0.00101 0.00000 0.02044 0.02040 1.64575 A43 2.14256 -0.00030 0.00000 -0.01610 -0.01692 2.12564 A44 2.05278 0.00023 0.00000 0.00918 0.00918 2.06196 A45 2.07106 -0.00001 0.00000 0.00073 0.00103 2.07209 A46 1.82718 -0.00044 0.00000 -0.01527 -0.01563 1.81156 A47 1.92846 -0.00142 0.00000 0.01821 0.01819 1.94664 A48 1.55989 0.00002 0.00000 -0.01611 -0.01640 1.54349 A49 2.13994 -0.00010 0.00000 -0.00530 -0.00630 2.13364 A50 2.10762 0.00000 0.00000 -0.00181 -0.00190 2.10573 A51 2.01392 0.00004 0.00000 -0.00518 -0.00589 2.00803 D1 2.89592 0.00037 0.00000 -0.07130 -0.07125 2.82468 D2 -0.00817 0.00019 0.00000 0.00284 0.00292 -0.00525 D3 -1.57727 -0.00001 0.00000 -0.04315 -0.04277 -1.62005 D4 -1.14757 -0.00087 0.00000 -0.05050 -0.05060 -1.19817 D5 -2.01991 0.00063 0.00000 -0.04126 -0.04124 -2.06115 D6 0.00827 0.00039 0.00000 -0.00368 -0.00374 0.00453 D7 -2.89582 0.00022 0.00000 0.07047 0.07042 -2.82540 D8 1.81826 0.00002 0.00000 0.02448 0.02473 1.84299 D9 2.24796 -0.00085 0.00000 0.01712 0.01690 2.26487 D10 1.37563 0.00065 0.00000 0.02637 0.02627 1.40189 D11 -2.22760 0.00097 0.00000 -0.02514 -0.02489 -2.25250 D12 1.15149 0.00079 0.00000 0.04901 0.04927 1.20076 D13 -0.41761 0.00059 0.00000 0.00302 0.00358 -0.41403 D14 0.01209 -0.00027 0.00000 -0.00434 -0.00425 0.00784 D15 -0.86025 0.00123 0.00000 0.00491 0.00512 -0.85513 D16 -1.81198 0.00002 0.00000 -0.03177 -0.03212 -1.84410 D17 1.56712 -0.00016 0.00000 0.04237 0.04204 1.60916 D18 -0.00199 -0.00036 0.00000 -0.00361 -0.00365 -0.00563 D19 0.42772 -0.00122 0.00000 -0.01097 -0.01148 0.41624 D20 -0.44462 0.00028 0.00000 -0.00173 -0.00211 -0.44673 D21 -1.38438 -0.00020 0.00000 -0.02637 -0.02640 -1.41078 D22 1.99472 -0.00038 0.00000 0.04777 0.04776 2.04248 D23 0.42561 -0.00058 0.00000 0.00178 0.00207 0.42768 D24 0.85532 -0.00144 0.00000 -0.00558 -0.00576 0.84956 D25 -0.01702 0.00006 0.00000 0.00367 0.00360 -0.01342 D26 -0.02238 0.00046 0.00000 0.00748 0.00751 -0.01486 D27 -2.12406 0.00027 0.00000 -0.00642 -0.00639 -2.13045 D28 -2.23661 0.00012 0.00000 -0.00033 -0.00028 -2.23689 D29 1.94489 -0.00007 0.00000 -0.01423 -0.01417 1.93071 D30 -1.76982 0.00014 0.00000 0.00268 0.00241 -1.76742 D31 2.41167 -0.00004 0.00000 -0.01122 -0.01149 2.40018 D32 -3.07702 0.00010 0.00000 -0.00170 -0.00123 -3.07825 D33 1.04235 -0.00015 0.00000 -0.00631 -0.00612 1.03623 D34 3.07624 0.00026 0.00000 0.00759 0.00697 3.08322 D35 -0.02298 0.00048 0.00000 0.00783 0.00780 -0.01517 D36 2.08811 0.00058 0.00000 0.02544 0.02540 2.11351 D37 2.23531 0.00034 0.00000 0.00184 0.00125 2.23656 D38 -1.93679 0.00044 0.00000 0.01945 0.01885 -1.91794 D39 1.75688 -0.00025 0.00000 -0.00945 -0.00899 1.74788 D40 -2.41522 -0.00014 0.00000 0.00817 0.00860 -2.40662 D41 1.07535 -0.00003 0.00000 -0.02354 -0.02347 1.05188 D42 1.98589 0.00063 0.00000 0.01102 0.01242 1.99831 D43 -1.11511 -0.00014 0.00000 0.02088 0.02063 -1.09449 D44 1.82345 -0.00058 0.00000 -0.01413 -0.01390 1.80955 D45 -3.01348 0.00006 0.00000 0.01783 0.01737 -2.99612 D46 -0.07492 -0.00037 0.00000 -0.01717 -0.01716 -0.09208 D47 0.38245 0.00061 0.00000 0.08731 0.08690 0.46936 D48 -2.96216 0.00017 0.00000 0.05230 0.05238 -2.90979 D49 0.01156 -0.00026 0.00000 -0.00398 -0.00396 0.00760 D50 0.35984 -0.00081 0.00000 -0.00624 -0.00632 0.35352 D51 -0.84790 0.00049 0.00000 0.05153 0.05089 -0.79701 D52 2.09504 0.00004 0.00000 0.01552 0.01528 2.11032 D53 -0.34394 0.00049 0.00000 -0.00179 -0.00153 -0.34547 D54 0.00434 -0.00006 0.00000 -0.00405 -0.00390 0.00045 D55 -1.20340 0.00124 0.00000 0.05372 0.05331 -1.15008 D56 1.73954 0.00079 0.00000 0.01771 0.01771 1.75725 D57 0.86667 -0.00078 0.00000 -0.05409 -0.05357 0.81311 D58 1.21496 -0.00133 0.00000 -0.05635 -0.05593 1.15902 D59 0.00722 -0.00003 0.00000 0.00142 0.00127 0.00849 D60 2.95016 -0.00048 0.00000 -0.03459 -0.03433 2.91583 D61 -2.07428 -0.00036 0.00000 -0.01847 -0.01821 -2.09249 D62 -1.72600 -0.00091 0.00000 -0.02073 -0.02058 -1.74657 D63 -2.93374 0.00038 0.00000 0.03704 0.03663 -2.89711 D64 0.00920 -0.00006 0.00000 0.00103 0.00103 0.01023 D65 -0.36452 -0.00056 0.00000 -0.08575 -0.08532 -0.44984 D66 3.00974 -0.00024 0.00000 -0.02017 -0.01963 2.99011 D67 2.97770 -0.00013 0.00000 -0.05027 -0.05038 2.92733 D68 0.06878 0.00019 0.00000 0.01532 0.01531 0.08409 Item Value Threshold Converged? Maximum Force 0.010321 0.000450 NO RMS Force 0.001865 0.000300 NO Maximum Displacement 0.108036 0.001800 NO RMS Displacement 0.022803 0.001200 NO Predicted change in Energy=-3.461969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.827027 -0.545585 -1.985976 2 6 0 1.810309 0.814266 -1.997451 3 1 0 2.744841 -1.073955 -2.108521 4 1 0 0.928580 -1.109949 -2.148739 5 1 0 0.902082 1.356406 -2.164623 6 1 0 2.715589 1.361770 -2.124293 7 6 0 1.979531 1.609838 -0.005664 8 6 0 3.109434 0.933013 0.320181 9 1 0 2.012774 2.668205 -0.184438 10 1 0 1.004439 1.214041 0.181222 11 6 0 3.135456 -0.467690 0.391196 12 1 0 4.047492 1.457150 0.311659 13 6 0 2.036153 -1.216792 0.128591 14 1 0 4.091898 -0.954861 0.443646 15 1 0 1.044219 -0.836826 0.251088 16 1 0 2.107460 -2.285391 0.052139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360002 0.000000 3 H 1.066102 2.109755 0.000000 4 H 1.073408 2.122012 1.817062 0.000000 5 H 2.122501 1.070860 3.050502 2.466549 0.000000 6 H 2.108715 1.065543 2.435952 3.050147 1.813964 7 C 2.930998 2.151462 3.494346 3.618634 2.426156 8 C 3.024762 2.659558 3.171663 3.876259 3.350511 9 H 3.688969 2.600980 4.271040 4.394133 2.622134 10 H 2.910272 2.357088 3.675166 3.291717 2.352389 11 C 2.714590 3.017459 2.601677 3.425503 3.853245 12 H 3.771013 3.278761 3.736398 4.729817 4.004463 13 C 2.228373 2.948942 2.351024 2.534633 3.628539 14 H 3.346672 3.780795 2.888305 4.092810 4.724400 15 H 2.387900 2.892910 2.918236 2.418086 3.265904 16 H 2.694342 3.727866 2.557788 2.759580 4.430537 6 7 8 9 10 6 H 0.000000 7 C 2.256526 0.000000 8 C 2.512847 1.356816 0.000000 9 H 2.442081 1.073874 2.113810 0.000000 10 H 2.874937 1.068825 2.128214 1.806942 0.000000 11 C 3.138614 2.410349 1.402743 3.380178 2.722782 12 H 2.777935 2.097729 1.074590 2.419264 3.055534 13 C 3.490860 2.830383 2.410457 3.897657 2.641241 14 H 3.722273 3.352858 2.131794 4.224198 3.782249 15 H 3.642765 2.631900 2.720701 3.662379 2.052442 16 H 4.290508 3.897758 3.381408 4.960145 3.671422 11 12 13 14 15 11 C 0.000000 12 H 2.131465 0.000000 13 C 1.355943 3.350965 0.000000 14 H 1.074648 2.416028 2.096176 0.000000 15 H 2.128183 3.779635 1.069258 3.056036 0.000000 16 H 2.115602 4.223468 1.073700 2.421070 1.807872 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 1.397944 0.848108 -0.252735 2 6 0 1.527454 -0.505619 -0.236686 3 1 0 1.040320 1.344600 -1.125760 4 1 0 1.909104 1.459972 0.465975 5 1 0 2.137880 -0.995784 0.493970 6 1 0 1.267749 -1.080522 -1.095419 7 6 0 -0.245682 -1.446270 0.537881 8 6 0 -1.109478 -0.842435 -0.316631 9 1 0 -0.016054 -2.489830 0.430839 10 1 0 0.005550 -1.023852 1.487003 11 6 0 -1.299254 0.547408 -0.313600 12 1 0 -1.490776 -1.403788 -1.149840 13 6 0 -0.622541 1.358912 0.536167 14 1 0 -1.825959 0.988855 -1.139780 15 1 0 -0.242937 1.013452 1.474181 16 1 0 -0.675546 2.426277 0.432463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768491 3.8848782 2.4841444 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6368640256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.594805258 A.U. after 13 cycles Convg = 0.3027D-08 -V/T = 2.0009 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 -0.001836851 -0.003538427 -0.005403391 2 6 0.000472814 0.003132028 -0.009097558 3 1 -0.000634044 -0.000970674 -0.009420490 4 1 -0.000044223 -0.000152205 -0.000081260 5 1 -0.001570319 0.000379493 -0.003368879 6 1 -0.001129157 -0.000072190 -0.014330791 7 6 -0.001548123 0.002571206 0.007043929 8 6 0.004706704 -0.002708986 0.013465247 9 1 -0.000036183 0.000231396 0.000604407 10 1 -0.000488966 0.000340719 0.003759580 11 6 0.004314363 0.003213904 0.008861141 12 1 0.000059858 0.000079955 0.001360333 13 6 -0.002346695 -0.002195620 0.001797919 14 1 0.000060346 0.000248451 0.001236826 15 1 -0.000164835 -0.000424763 0.003150845 16 1 0.000185311 -0.000134287 0.000422143 ------------------------------------------------------------------- Cartesian Forces: Max 0.014330791 RMS 0.004251975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007605898 RMS 0.001333699 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01979 0.00313 0.00477 0.00757 0.00951 Eigenvalues --- 0.01146 0.01462 0.01495 0.01707 0.01848 Eigenvalues --- 0.02051 0.02202 0.02368 0.02563 0.02794 Eigenvalues --- 0.03079 0.03338 0.03977 0.04193 0.05019 Eigenvalues --- 0.05701 0.07179 0.07691 0.07800 0.08732 Eigenvalues --- 0.09301 0.10784 0.12287 0.23677 0.28100 Eigenvalues --- 0.29666 0.29969 0.33296 0.34283 0.39076 Eigenvalues --- 0.39251 0.39682 0.40008 0.40047 0.48202 Eigenvalues --- 0.52175 0.64477 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D47 D1 1 0.39239 0.36737 0.22170 -0.21486 0.19501 R13 D7 R6 R14 D48 1 0.18333 -0.17707 0.16819 0.15818 -0.14523 RFO step: Lambda0=1.863457543D-04 Lambda=-8.67167961D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.01973127 RMS(Int)= 0.00030732 Iteration 2 RMS(Cart)= 0.00023653 RMS(Int)= 0.00013522 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57003 0.00440 0.00000 0.01109 0.01112 2.58115 R2 2.01464 0.00001 0.00000 0.00238 0.00252 2.01716 R3 2.02845 0.00013 0.00000 0.00000 0.00000 2.02844 R4 5.12983 0.00432 0.00000 0.06598 0.06579 5.19562 R5 4.21102 0.00208 0.00000 0.00652 0.00648 4.21750 R6 4.51248 0.00225 0.00000 0.01731 0.01744 4.52992 R7 2.02363 0.00062 0.00000 0.00240 0.00238 2.02601 R8 2.01358 -0.00065 0.00000 0.00328 0.00351 2.01709 R9 4.06567 0.00302 0.00000 0.02983 0.02977 4.09545 R10 5.02584 0.00525 0.00000 0.08050 0.08032 5.10615 R11 4.45425 0.00301 0.00000 0.03559 0.03574 4.48999 R12 4.91646 0.00550 0.00000 0.14371 0.14379 5.06024 R13 4.44279 0.00286 0.00000 0.06789 0.06785 4.51064 R14 4.58477 0.00323 0.00000 0.04404 0.04409 4.62886 R15 4.26422 0.00494 0.00000 0.10791 0.10790 4.37212 R16 4.74859 0.00761 0.00000 0.17595 0.17598 4.92458 R17 2.56401 0.00193 0.00000 0.00807 0.00800 2.57201 R18 2.02933 0.00013 0.00000 0.00038 0.00038 2.02970 R19 2.01979 -0.00016 0.00000 0.00181 0.00173 2.02152 R20 2.65080 -0.00047 0.00000 -0.00211 -0.00213 2.64867 R21 2.03068 0.00008 0.00000 0.00009 0.00009 2.03077 R22 2.56236 0.00195 0.00000 0.00816 0.00822 2.57058 R23 2.03079 0.00000 0.00000 0.00014 0.00014 2.03093 R24 2.02060 -0.00017 0.00000 0.00063 0.00061 2.02121 R25 2.02900 0.00012 0.00000 0.00028 0.00028 2.02928 A1 2.10037 -0.00037 0.00000 -0.00259 -0.00304 2.09733 A2 2.11080 0.00032 0.00000 -0.00232 -0.00241 2.10839 A3 1.55542 -0.00017 0.00000 0.00229 0.00235 1.55776 A4 1.88634 0.00008 0.00000 0.00391 0.00380 1.89014 A5 1.69696 0.00025 0.00000 0.00747 0.00744 1.70440 A6 2.02927 -0.00010 0.00000 -0.00529 -0.00538 2.02389 A7 1.90653 0.00025 0.00000 0.02965 0.02964 1.93617 A8 2.15472 -0.00025 0.00000 -0.01058 -0.01063 2.14410 A9 1.63491 -0.00016 0.00000 -0.00309 -0.00299 1.63193 A10 1.37305 0.00008 0.00000 -0.00610 -0.00607 1.36698 A11 0.85147 -0.00047 0.00000 -0.00910 -0.00913 0.84235 A12 2.11525 0.00041 0.00000 -0.00573 -0.00585 2.10941 A13 2.09940 -0.00036 0.00000 -0.00220 -0.00263 2.09677 A14 1.94010 -0.00088 0.00000 -0.00778 -0.00785 1.93225 A15 1.60209 -0.00080 0.00000 -0.00511 -0.00514 1.59695 A16 1.73756 -0.00067 0.00000 -0.00423 -0.00428 1.73328 A17 2.02846 -0.00023 0.00000 -0.00486 -0.00534 2.02312 A18 2.12672 -0.00009 0.00000 -0.00033 -0.00035 2.12637 A19 1.33713 0.00047 0.00000 0.00738 0.00739 1.34453 A20 1.88952 0.00094 0.00000 0.03784 0.03792 1.92744 A21 0.86841 -0.00063 0.00000 -0.01266 -0.01263 0.85578 A22 1.78519 0.00001 0.00000 0.01031 0.01024 1.79543 A23 0.79244 -0.00081 0.00000 -0.01322 -0.01319 0.77925 A24 2.13108 0.00053 0.00000 0.01974 0.01970 2.15077 A25 1.53935 0.00004 0.00000 0.01490 0.01484 1.55419 A26 1.27841 0.00044 0.00000 0.00355 0.00360 1.28201 A27 1.51271 0.00034 0.00000 0.00834 0.00868 1.52139 A28 2.00539 -0.00046 0.00000 -0.00567 -0.00572 1.99967 A29 2.10114 0.00006 0.00000 -0.00392 -0.00433 2.09681 A30 2.13296 -0.00054 0.00000 -0.00819 -0.00844 2.12451 A31 2.00679 0.00016 0.00000 -0.00040 -0.00065 2.00614 A32 1.57939 0.00041 0.00000 -0.00053 -0.00050 1.57889 A33 2.02782 0.00018 0.00000 0.01800 0.01790 2.04572 A34 1.79521 -0.00014 0.00000 -0.00920 -0.00912 1.78609 A35 1.61669 0.00080 0.00000 0.02554 0.02569 1.64238 A36 2.12435 0.00025 0.00000 0.00018 0.00005 2.12440 A37 2.07344 0.00004 0.00000 0.00174 0.00186 2.07530 A38 2.06151 -0.00031 0.00000 -0.00201 -0.00202 2.05948 A39 1.54617 0.00057 0.00000 0.00342 0.00335 1.54952 A40 2.04734 0.00024 0.00000 0.01840 0.01831 2.06565 A41 1.75307 0.00028 0.00000 -0.00273 -0.00271 1.75036 A42 1.64575 0.00061 0.00000 0.02478 0.02484 1.67058 A43 2.12564 0.00044 0.00000 0.00081 0.00055 2.12619 A44 2.06196 -0.00033 0.00000 -0.00164 -0.00169 2.06027 A45 2.07209 -0.00011 0.00000 0.00071 0.00099 2.07308 A46 1.81156 0.00003 0.00000 0.00505 0.00502 1.81658 A47 1.94664 -0.00004 0.00000 -0.00022 -0.00031 1.94633 A48 1.54349 0.00014 0.00000 0.00159 0.00176 1.54525 A49 2.13364 -0.00066 0.00000 -0.00650 -0.00676 2.12688 A50 2.10573 0.00016 0.00000 -0.00438 -0.00470 2.10102 A51 2.00803 0.00021 0.00000 -0.00031 -0.00061 2.00742 D1 2.82468 -0.00050 0.00000 -0.04573 -0.04569 2.77898 D2 -0.00525 0.00019 0.00000 0.00352 0.00349 -0.00176 D3 -1.62005 -0.00074 0.00000 -0.04298 -0.04297 -1.66302 D4 -1.19817 -0.00104 0.00000 -0.05339 -0.05335 -1.25152 D5 -2.06115 -0.00031 0.00000 -0.03993 -0.03992 -2.10107 D6 0.00453 0.00008 0.00000 -0.00747 -0.00747 -0.00294 D7 -2.82540 0.00077 0.00000 0.04177 0.04171 -2.78368 D8 1.84299 -0.00016 0.00000 -0.00472 -0.00475 1.83824 D9 2.26487 -0.00046 0.00000 -0.01513 -0.01512 2.24974 D10 1.40189 0.00027 0.00000 -0.00167 -0.00170 1.40020 D11 -2.25250 0.00038 0.00000 0.00518 0.00521 -2.24729 D12 1.20076 0.00107 0.00000 0.05442 0.05439 1.25516 D13 -0.41403 0.00014 0.00000 0.00793 0.00793 -0.40610 D14 0.00784 -0.00017 0.00000 -0.00248 -0.00245 0.00540 D15 -0.85513 0.00057 0.00000 0.01098 0.01098 -0.84415 D16 -1.84410 0.00005 0.00000 -0.00515 -0.00515 -1.84925 D17 1.60916 0.00075 0.00000 0.04409 0.04403 1.65320 D18 -0.00563 -0.00019 0.00000 -0.00240 -0.00243 -0.00806 D19 0.41624 -0.00049 0.00000 -0.01281 -0.01280 0.40344 D20 -0.44673 0.00024 0.00000 0.00065 0.00062 -0.44611 D21 -1.41078 -0.00017 0.00000 -0.00466 -0.00465 -1.41543 D22 2.04248 0.00052 0.00000 0.04458 0.04453 2.08701 D23 0.42768 -0.00041 0.00000 -0.00191 -0.00193 0.42575 D24 0.84956 -0.00071 0.00000 -0.01232 -0.01231 0.83725 D25 -0.01342 0.00002 0.00000 0.00114 0.00112 -0.01230 D26 -0.01486 0.00030 0.00000 0.00446 0.00446 -0.01040 D27 -2.13045 0.00027 0.00000 -0.00087 -0.00099 -2.13144 D28 -2.23689 0.00015 0.00000 0.01070 0.01073 -2.22615 D29 1.93071 0.00012 0.00000 0.00537 0.00528 1.93599 D30 -1.76742 -0.00028 0.00000 -0.00512 -0.00510 -1.77251 D31 2.40018 -0.00030 0.00000 -0.01046 -0.01055 2.38963 D32 -3.07825 0.00039 0.00000 0.00930 0.00924 -3.06901 D33 1.03623 0.00009 0.00000 0.01202 0.01206 1.04829 D34 3.08322 -0.00008 0.00000 -0.00394 -0.00386 3.07936 D35 -0.01517 0.00031 0.00000 0.00460 0.00459 -0.01058 D36 2.11351 0.00025 0.00000 0.00767 0.00775 2.12126 D37 2.23656 0.00013 0.00000 -0.00722 -0.00736 2.22920 D38 -1.91794 0.00007 0.00000 -0.00415 -0.00420 -1.92214 D39 1.74788 0.00020 0.00000 0.00509 0.00512 1.75301 D40 -2.40662 0.00014 0.00000 0.00816 0.00828 -2.39834 D41 1.05188 0.00009 0.00000 -0.00426 -0.00391 1.04797 D42 1.99831 -0.00001 0.00000 -0.00952 -0.00944 1.98887 D43 -1.09449 0.00021 0.00000 0.02479 0.02498 -1.06951 D44 1.80955 0.00007 0.00000 0.02408 0.02417 1.83372 D45 -2.99612 -0.00035 0.00000 -0.00987 -0.00967 -3.00579 D46 -0.09208 -0.00049 0.00000 -0.01058 -0.01048 -0.10256 D47 0.46936 0.00080 0.00000 0.03678 0.03668 0.50604 D48 -2.90979 0.00066 0.00000 0.03607 0.03587 -2.87392 D49 0.00760 -0.00015 0.00000 -0.00237 -0.00234 0.00526 D50 0.35352 -0.00040 0.00000 -0.00618 -0.00637 0.34715 D51 -0.79701 0.00040 0.00000 0.02126 0.02121 -0.77580 D52 2.11032 0.00039 0.00000 0.02075 0.02065 2.13097 D53 -0.34547 0.00024 0.00000 0.00151 0.00183 -0.34364 D54 0.00045 -0.00001 0.00000 -0.00231 -0.00220 -0.00175 D55 -1.15008 0.00079 0.00000 0.02514 0.02538 -1.12470 D56 1.75725 0.00078 0.00000 0.02463 0.02482 1.78207 D57 0.81311 -0.00061 0.00000 -0.02282 -0.02278 0.79033 D58 1.15902 -0.00087 0.00000 -0.02664 -0.02681 1.13222 D59 0.00849 -0.00006 0.00000 0.00081 0.00077 0.00926 D60 2.91583 -0.00008 0.00000 0.00030 0.00021 2.91604 D61 -2.09249 -0.00052 0.00000 -0.02261 -0.02248 -2.11498 D62 -1.74657 -0.00077 0.00000 -0.02642 -0.02651 -1.77309 D63 -2.89711 0.00003 0.00000 0.00102 0.00107 -2.89604 D64 0.01023 0.00002 0.00000 0.00051 0.00051 0.01074 D65 -0.44984 -0.00085 0.00000 -0.03982 -0.03976 -0.48959 D66 2.99011 0.00033 0.00000 0.00579 0.00564 2.99575 D67 2.92733 -0.00081 0.00000 -0.03901 -0.03884 2.88848 D68 0.08409 0.00037 0.00000 0.00661 0.00655 0.09064 Item Value Threshold Converged? Maximum Force 0.007606 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.128424 0.001800 NO RMS Displacement 0.019745 0.001200 NO Predicted change in Energy=-3.944509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.816657 -0.548995 -1.995241 2 6 0 1.801730 0.816684 -2.013786 3 1 0 2.729033 -1.077783 -2.160693 4 1 0 0.914250 -1.110635 -2.144990 5 1 0 0.889414 1.354465 -2.180845 6 1 0 2.702953 1.360086 -2.192252 7 6 0 1.987519 1.612484 -0.006547 8 6 0 3.113454 0.933730 0.345622 9 1 0 2.026767 2.672963 -0.172305 10 1 0 1.010973 1.222387 0.189731 11 6 0 3.139118 -0.465990 0.413790 12 1 0 4.052045 1.456859 0.360615 13 6 0 2.044266 -1.218524 0.121566 14 1 0 4.095388 -0.950822 0.488044 15 1 0 1.050755 -0.846137 0.256720 16 1 0 2.122961 -2.287133 0.050590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365886 0.000000 3 H 1.067437 2.114350 0.000000 4 H 1.073407 2.125887 1.815148 0.000000 5 H 2.125414 1.072118 3.049661 2.465486 0.000000 6 H 2.113983 1.067398 2.438213 3.050599 1.813583 7 C 2.942123 2.167216 3.525298 3.624945 2.449486 8 C 3.059379 2.702060 3.236601 3.901164 3.392110 9 H 3.707864 2.624398 4.302902 4.409625 2.658241 10 H 2.925923 2.376001 3.710392 3.302011 2.377363 11 C 2.749405 3.054011 2.677765 3.451516 3.886818 12 H 3.817129 3.333395 3.812056 4.766114 4.058539 13 C 2.231803 2.959835 2.386927 2.534926 3.640748 14 H 3.394228 3.826761 2.983095 4.132559 4.766087 15 H 2.397129 2.912754 2.951976 2.420084 3.287918 16 H 2.701920 3.741459 2.592224 2.768701 4.445467 6 7 8 9 10 6 H 0.000000 7 C 2.313625 0.000000 8 C 2.605973 1.361051 0.000000 9 H 2.502211 1.074073 2.115199 0.000000 10 H 2.924997 1.069740 2.127922 1.807506 0.000000 11 C 3.211892 2.413072 1.401614 3.381399 2.725770 12 H 2.889039 2.102687 1.074635 2.421707 3.054881 13 C 3.526592 2.834473 2.413620 3.902606 2.651488 14 H 3.803046 3.355334 2.129792 4.224580 3.784897 15 H 3.687092 2.644174 2.725905 3.677054 2.069991 16 H 4.320757 3.902386 3.382614 4.966033 3.684102 11 12 13 14 15 11 C 0.000000 12 H 2.129228 0.000000 13 C 1.360295 3.353505 0.000000 14 H 1.074723 2.411440 2.100731 0.000000 15 H 2.128483 3.784485 1.069580 3.055202 0.000000 16 H 2.116849 4.223145 1.073851 2.422305 1.807922 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 1.448692 0.790446 -0.245072 2 6 0 1.524471 -0.573293 -0.234197 3 1 0 1.155343 1.304338 -1.133489 4 1 0 1.975158 1.376044 0.484387 5 1 0 2.113085 -1.085524 0.501051 6 1 0 1.288985 -1.130131 -1.113865 7 6 0 -0.310922 -1.436796 0.529033 8 6 0 -1.167438 -0.794259 -0.311196 9 1 0 -0.141211 -2.492026 0.422639 10 1 0 -0.050689 -1.032084 1.484455 11 6 0 -1.293482 0.601674 -0.308899 12 1 0 -1.592501 -1.337844 -1.135016 13 6 0 -0.559422 1.386760 0.524886 14 1 0 -1.817965 1.063014 -1.125669 15 1 0 -0.207875 1.031885 1.470656 16 1 0 -0.573723 2.455134 0.417518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3808565 3.8045951 2.4427145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5460755497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.598802660 A.U. after 13 cycles Convg = 0.3206D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490951 -0.000764848 -0.003598943 2 6 0.000609528 0.000774889 -0.006538906 3 1 -0.000695116 -0.000663138 -0.006684614 4 1 -0.000250918 0.000081794 0.000429105 5 1 -0.001024643 0.000031713 -0.001707899 6 1 -0.001292038 -0.000325618 -0.009925466 7 6 -0.000228661 0.001234911 0.005912427 8 6 0.002683973 -0.002622623 0.009150498 9 1 -0.000180932 0.000045939 -0.000129411 10 1 -0.000271744 0.000171507 0.001912282 11 6 0.002472589 0.002617103 0.005623133 12 1 -0.000157142 0.000266837 0.001072676 13 6 -0.000850998 -0.000632654 0.002022706 14 1 -0.000096543 0.000071296 0.000821943 15 1 -0.000242971 -0.000210686 0.001729658 16 1 0.000016566 -0.000076422 -0.000089187 ------------------------------------------------------------------- Cartesian Forces: Max 0.009925466 RMS 0.002889023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005286494 RMS 0.000871193 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01943 0.00314 0.00476 0.00791 0.00868 Eigenvalues --- 0.01147 0.01461 0.01489 0.01708 0.01838 Eigenvalues --- 0.02034 0.02159 0.02365 0.02554 0.02801 Eigenvalues --- 0.03033 0.03251 0.03953 0.04167 0.05009 Eigenvalues --- 0.05688 0.07150 0.07676 0.07758 0.08666 Eigenvalues --- 0.09210 0.10682 0.12182 0.23617 0.27930 Eigenvalues --- 0.29601 0.29901 0.33223 0.34213 0.39075 Eigenvalues --- 0.39250 0.39681 0.40005 0.40044 0.47811 Eigenvalues --- 0.51878 0.64417 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D47 R13 1 0.39635 0.37412 0.21777 -0.21126 0.19722 D1 D7 R6 R14 R11 1 0.18873 -0.17193 0.16850 0.16296 0.14392 RFO step: Lambda0=1.646581169D-04 Lambda=-5.30671995D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.01938148 RMS(Int)= 0.00033719 Iteration 2 RMS(Cart)= 0.00026835 RMS(Int)= 0.00012474 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58115 0.00095 0.00000 0.00823 0.00824 2.58939 R2 2.01716 -0.00010 0.00000 0.00245 0.00267 2.01983 R3 2.02844 0.00011 0.00000 0.00027 0.00027 2.02871 R4 5.19562 0.00280 0.00000 0.05591 0.05577 5.25140 R5 4.21750 0.00131 0.00000 -0.00820 -0.00823 4.20927 R6 4.52992 0.00128 0.00000 0.01300 0.01321 4.54313 R7 2.02601 0.00016 0.00000 0.00124 0.00124 2.02725 R8 2.01709 -0.00079 0.00000 0.00173 0.00195 2.01904 R9 4.09545 0.00208 0.00000 0.01966 0.01964 4.11508 R10 5.10615 0.00356 0.00000 0.08386 0.08375 5.18990 R11 4.48999 0.00174 0.00000 0.02024 0.02043 4.51042 R12 5.06024 0.00380 0.00000 0.14254 0.14265 5.20289 R13 4.51064 0.00195 0.00000 0.06675 0.06654 4.57718 R14 4.62886 0.00212 0.00000 0.02829 0.02829 4.65715 R15 4.37212 0.00337 0.00000 0.10338 0.10327 4.47539 R16 4.92458 0.00529 0.00000 0.18563 0.18560 5.11018 R17 2.57201 0.00065 0.00000 0.00862 0.00864 2.58065 R18 2.02970 0.00006 0.00000 0.00026 0.00026 2.02996 R19 2.02152 -0.00017 0.00000 0.00073 0.00065 2.02217 R20 2.64867 -0.00138 0.00000 -0.00910 -0.00912 2.63955 R21 2.03077 0.00001 0.00000 -0.00020 -0.00020 2.03056 R22 2.57058 0.00052 0.00000 0.00782 0.00786 2.57844 R23 2.03093 -0.00006 0.00000 -0.00027 -0.00027 2.03066 R24 2.02121 -0.00005 0.00000 0.00057 0.00051 2.02172 R25 2.02928 0.00008 0.00000 0.00029 0.00029 2.02957 A1 2.09733 -0.00008 0.00000 -0.00056 -0.00113 2.09620 A2 2.10839 0.00003 0.00000 -0.00492 -0.00501 2.10338 A3 1.55776 0.00001 0.00000 0.00611 0.00619 1.56395 A4 1.89014 -0.00003 0.00000 0.00481 0.00469 1.89483 A5 1.70440 0.00005 0.00000 0.00471 0.00475 1.70914 A6 2.02389 -0.00005 0.00000 -0.00508 -0.00501 2.01888 A7 1.93617 0.00027 0.00000 0.03699 0.03692 1.97310 A8 2.14410 -0.00035 0.00000 -0.01933 -0.01944 2.12466 A9 1.63193 -0.00010 0.00000 -0.01246 -0.01238 1.61955 A10 1.36698 -0.00003 0.00000 -0.01455 -0.01458 1.35240 A11 0.84235 -0.00040 0.00000 -0.00781 -0.00786 0.83448 A12 2.10941 0.00014 0.00000 -0.00843 -0.00860 2.10080 A13 2.09677 -0.00018 0.00000 -0.00123 -0.00150 2.09527 A14 1.93225 -0.00068 0.00000 -0.01384 -0.01394 1.91831 A15 1.59695 -0.00047 0.00000 -0.00968 -0.00971 1.58724 A16 1.73328 -0.00054 0.00000 -0.01059 -0.01062 1.72266 A17 2.02312 -0.00008 0.00000 -0.00241 -0.00270 2.02042 A18 2.12637 -0.00021 0.00000 -0.00471 -0.00489 2.12148 A19 1.34453 0.00025 0.00000 0.00124 0.00120 1.34572 A20 1.92744 0.00072 0.00000 0.04204 0.04212 1.96956 A21 0.85578 -0.00052 0.00000 -0.01186 -0.01188 0.84390 A22 1.79543 -0.00029 0.00000 -0.00549 -0.00567 1.78976 A23 0.77925 -0.00063 0.00000 -0.01088 -0.01090 0.76835 A24 2.15077 0.00048 0.00000 0.02685 0.02682 2.17760 A25 1.55419 -0.00021 0.00000 0.00024 0.00014 1.55433 A26 1.28201 0.00011 0.00000 -0.00236 -0.00232 1.27969 A27 1.52139 0.00006 0.00000 -0.00489 -0.00474 1.51665 A28 1.99967 -0.00057 0.00000 -0.00915 -0.00926 1.99041 A29 2.09681 0.00009 0.00000 0.00051 0.00033 2.09714 A30 2.12451 -0.00024 0.00000 -0.00783 -0.00798 2.11653 A31 2.00614 0.00000 0.00000 -0.00270 -0.00282 2.00333 A32 1.57889 0.00018 0.00000 -0.00106 -0.00103 1.57787 A33 2.04572 0.00010 0.00000 0.01540 0.01524 2.06095 A34 1.78609 -0.00021 0.00000 -0.00909 -0.00904 1.77705 A35 1.64238 0.00059 0.00000 0.02430 0.02441 1.66679 A36 2.12440 0.00000 0.00000 -0.00509 -0.00526 2.11914 A37 2.07530 -0.00002 0.00000 -0.00024 -0.00006 2.07524 A38 2.05948 0.00000 0.00000 0.00413 0.00410 2.06358 A39 1.54952 0.00028 0.00000 0.00468 0.00459 1.55411 A40 2.06565 0.00013 0.00000 0.01020 0.01007 2.07572 A41 1.75036 0.00014 0.00000 -0.00065 -0.00064 1.74971 A42 1.67058 0.00040 0.00000 0.01640 0.01649 1.68707 A43 2.12619 0.00003 0.00000 -0.00515 -0.00541 2.12079 A44 2.06027 -0.00001 0.00000 0.00344 0.00343 2.06370 A45 2.07308 -0.00003 0.00000 0.00046 0.00071 2.07379 A46 1.81658 -0.00026 0.00000 -0.01042 -0.01059 1.80599 A47 1.94633 -0.00016 0.00000 0.00474 0.00463 1.95096 A48 1.54525 -0.00015 0.00000 -0.01100 -0.01105 1.53420 A49 2.12688 -0.00028 0.00000 -0.00721 -0.00742 2.11946 A50 2.10102 0.00008 0.00000 -0.00015 -0.00025 2.10077 A51 2.00742 0.00002 0.00000 -0.00275 -0.00297 2.00445 D1 2.77898 -0.00029 0.00000 -0.04159 -0.04166 2.73732 D2 -0.00176 0.00010 0.00000 -0.00214 -0.00217 -0.00393 D3 -1.66302 -0.00058 0.00000 -0.04909 -0.04912 -1.71214 D4 -1.25152 -0.00086 0.00000 -0.05963 -0.05965 -1.31117 D5 -2.10107 -0.00030 0.00000 -0.04681 -0.04687 -2.14793 D6 -0.00294 0.00004 0.00000 -0.00635 -0.00638 -0.00931 D7 -2.78368 0.00044 0.00000 0.03310 0.03312 -2.75056 D8 1.83824 -0.00025 0.00000 -0.01385 -0.01383 1.82442 D9 2.24974 -0.00053 0.00000 -0.02439 -0.02436 2.22538 D10 1.40020 0.00004 0.00000 -0.01157 -0.01158 1.38862 D11 -2.24729 0.00046 0.00000 0.01550 0.01550 -2.23178 D12 1.25516 0.00085 0.00000 0.05495 0.05500 1.31016 D13 -0.40610 0.00017 0.00000 0.00800 0.00805 -0.39805 D14 0.00540 -0.00011 0.00000 -0.00254 -0.00248 0.00291 D15 -0.84415 0.00045 0.00000 0.01028 0.01030 -0.83385 D16 -1.84925 0.00018 0.00000 0.00859 0.00856 -1.84069 D17 1.65320 0.00058 0.00000 0.04804 0.04806 1.70125 D18 -0.00806 -0.00011 0.00000 0.00108 0.00111 -0.00696 D19 0.40344 -0.00039 0.00000 -0.00945 -0.00943 0.39401 D20 -0.44611 0.00017 0.00000 0.00336 0.00336 -0.44275 D21 -1.41543 0.00005 0.00000 0.00806 0.00804 -1.40740 D22 2.08701 0.00044 0.00000 0.04751 0.04753 2.13454 D23 0.42575 -0.00024 0.00000 0.00056 0.00058 0.42633 D24 0.83725 -0.00052 0.00000 -0.00998 -0.00995 0.82730 D25 -0.01230 0.00004 0.00000 0.00284 0.00284 -0.00946 D26 -0.01040 0.00021 0.00000 0.00469 0.00467 -0.00573 D27 -2.13144 0.00000 0.00000 -0.00538 -0.00546 -2.13691 D28 -2.22615 0.00033 0.00000 0.01518 0.01509 -2.21106 D29 1.93599 0.00012 0.00000 0.00511 0.00496 1.94095 D30 -1.77251 0.00008 0.00000 0.00243 0.00245 -1.77006 D31 2.38963 -0.00013 0.00000 -0.00764 -0.00769 2.38195 D32 -3.06901 0.00005 0.00000 -0.00063 -0.00060 -3.06961 D33 1.04829 0.00007 0.00000 0.00881 0.00893 1.05722 D34 3.07936 0.00011 0.00000 0.00037 0.00030 3.07966 D35 -0.01058 0.00021 0.00000 0.00483 0.00479 -0.00580 D36 2.12126 0.00036 0.00000 0.01415 0.01418 2.13544 D37 2.22920 -0.00010 0.00000 -0.01637 -0.01643 2.21278 D38 -1.92214 0.00005 0.00000 -0.00705 -0.00703 -1.92917 D39 1.75301 -0.00002 0.00000 0.00093 0.00098 1.75398 D40 -2.39834 0.00013 0.00000 0.01024 0.01037 -2.38797 D41 1.04797 -0.00003 0.00000 -0.00992 -0.00954 1.03843 D42 1.98887 0.00010 0.00000 -0.00801 -0.00787 1.98100 D43 -1.06951 0.00015 0.00000 0.02869 0.02888 -1.04063 D44 1.83372 0.00007 0.00000 0.02338 0.02355 1.85727 D45 -3.00579 -0.00004 0.00000 0.00444 0.00442 -3.00138 D46 -0.10256 -0.00012 0.00000 -0.00087 -0.00092 -0.10348 D47 0.50604 0.00044 0.00000 0.03703 0.03690 0.54294 D48 -2.87392 0.00035 0.00000 0.03172 0.03157 -2.84235 D49 0.00526 -0.00011 0.00000 -0.00244 -0.00240 0.00286 D50 0.34715 -0.00032 0.00000 -0.00642 -0.00666 0.34048 D51 -0.77580 0.00022 0.00000 0.01950 0.01939 -0.75641 D52 2.13097 0.00022 0.00000 0.01346 0.01338 2.14435 D53 -0.34364 0.00024 0.00000 0.00335 0.00366 -0.33999 D54 -0.00175 0.00002 0.00000 -0.00063 -0.00061 -0.00236 D55 -1.12470 0.00057 0.00000 0.02529 0.02545 -1.09926 D56 1.78207 0.00057 0.00000 0.01925 0.01943 1.80150 D57 0.79033 -0.00042 0.00000 -0.02717 -0.02704 0.76329 D58 1.13222 -0.00064 0.00000 -0.03115 -0.03130 1.10091 D59 0.00926 -0.00009 0.00000 -0.00523 -0.00525 0.00402 D60 2.91604 -0.00010 0.00000 -0.01128 -0.01126 2.90478 D61 -2.11498 -0.00034 0.00000 -0.02135 -0.02120 -2.13618 D62 -1.77309 -0.00056 0.00000 -0.02533 -0.02547 -1.79855 D63 -2.89604 -0.00001 0.00000 0.00059 0.00059 -2.89545 D64 0.01074 -0.00001 0.00000 -0.00545 -0.00543 0.00531 D65 -0.48959 -0.00049 0.00000 -0.03999 -0.03982 -0.52941 D66 2.99575 0.00011 0.00000 -0.00432 -0.00424 2.99151 D67 2.88848 -0.00049 0.00000 -0.03428 -0.03412 2.85436 D68 0.09064 0.00012 0.00000 0.00139 0.00146 0.09210 Item Value Threshold Converged? Maximum Force 0.005286 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.127870 0.001800 NO RMS Displacement 0.019402 0.001200 NO Predicted change in Energy=-2.519824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.812192 -0.550213 -1.999565 2 6 0 1.796005 0.819628 -2.028765 3 1 0 2.715836 -1.080309 -2.211386 4 1 0 0.904405 -1.108931 -2.127101 5 1 0 0.875986 1.347850 -2.188098 6 1 0 2.688000 1.360421 -2.259918 7 6 0 1.996322 1.606889 -0.008351 8 6 0 3.119756 0.931669 0.374925 9 1 0 2.034325 2.667580 -0.173932 10 1 0 1.019470 1.218992 0.192579 11 6 0 3.144991 -0.463495 0.437342 12 1 0 4.055076 1.459231 0.413206 13 6 0 2.050798 -1.211754 0.113952 14 1 0 4.098324 -0.951350 0.526070 15 1 0 1.058027 -0.842512 0.264412 16 1 0 2.127770 -2.280057 0.034648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370248 0.000000 3 H 1.068850 2.118772 0.000000 4 H 1.073549 2.126960 1.813617 0.000000 5 H 2.124776 1.072773 3.046563 2.457703 0.000000 6 H 2.117864 1.068431 2.441371 3.049025 1.813481 7 C 2.941416 2.177608 3.548534 3.613456 2.464458 8 C 3.089321 2.746378 3.301547 3.915605 3.431734 9 H 3.706275 2.629092 4.319994 4.399275 2.672134 10 H 2.926430 2.386811 3.734098 3.288370 2.388475 11 C 2.778919 3.089960 2.753251 3.466004 3.914370 12 H 3.858738 3.387582 3.889898 4.793260 4.109234 13 C 2.227448 2.963557 2.422138 2.519347 3.637471 14 H 3.430182 3.868361 3.069458 4.155150 4.799635 15 H 2.404121 2.926769 2.989056 2.411205 3.293270 16 H 2.688861 3.738420 2.613405 2.746146 4.435006 6 7 8 9 10 6 H 0.000000 7 C 2.368273 0.000000 8 C 2.704190 1.365623 0.000000 9 H 2.547017 1.074209 2.119621 0.000000 10 H 2.969636 1.070084 2.127677 1.806286 0.000000 11 C 3.287967 2.409269 1.396788 3.377998 2.721859 12 H 3.004040 2.106652 1.074528 2.426577 3.053080 13 C 3.557720 2.821822 2.409365 3.890036 2.641656 14 H 3.885233 3.353894 2.127487 4.224541 3.781659 15 H 3.725852 2.637113 2.722253 3.669611 2.063115 16 H 4.339582 3.889406 3.378610 4.952913 3.673774 11 12 13 14 15 11 C 0.000000 12 H 2.127372 0.000000 13 C 1.364453 3.352737 0.000000 14 H 1.074578 2.413609 2.104760 0.000000 15 H 2.128140 3.781860 1.069847 3.053477 0.000000 16 H 2.120565 4.223753 1.074004 2.426941 1.806566 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 1.473522 0.763346 -0.240250 2 6 0 1.532354 -0.605620 -0.233114 3 1 0 1.237011 1.285079 -1.142634 4 1 0 1.993118 1.335182 0.505091 5 1 0 2.106016 -1.119913 0.513383 6 1 0 1.338271 -1.154155 -1.129209 7 6 0 -0.339544 -1.424442 0.520214 8 6 0 -1.208224 -0.768964 -0.304813 9 1 0 -0.190196 -2.483022 0.415198 10 1 0 -0.076821 -1.027275 1.478502 11 6 0 -1.301186 0.624727 -0.304848 12 1 0 -1.661760 -1.308705 -1.115736 13 6 0 -0.525585 1.391236 0.515298 14 1 0 -1.826676 1.099262 -1.113177 15 1 0 -0.196649 1.032330 1.467958 16 1 0 -0.510338 2.459524 0.405699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4141600 3.7332111 2.4148143 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8686392739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.601348493 A.U. after 12 cycles Convg = 0.7902D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274737 -0.001011993 -0.001115128 2 6 0.000521672 0.000184602 -0.002515763 3 1 -0.000715615 -0.000339685 -0.004216874 4 1 -0.000199019 0.000184672 0.000226070 5 1 -0.000595855 0.000231119 -0.000649142 6 1 -0.000927479 -0.000170540 -0.006503302 7 6 0.000169823 0.001283086 0.003082097 8 6 0.001146914 0.000025181 0.004843217 9 1 0.000074986 0.000046678 0.000311890 10 1 -0.000347107 0.000129048 0.000737473 11 6 0.001329928 0.000236324 0.002883379 12 1 -0.000095419 0.000131442 0.000886428 13 6 -0.000481046 -0.000844810 0.000277082 14 1 -0.000036296 0.000065674 0.000762564 15 1 -0.000341845 -0.000115406 0.000694336 16 1 0.000221621 -0.000035392 0.000295674 ------------------------------------------------------------------- Cartesian Forces: Max 0.006503302 RMS 0.001591434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003005346 RMS 0.000511561 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01926 0.00313 0.00476 0.00652 0.00895 Eigenvalues --- 0.01138 0.01446 0.01474 0.01683 0.01823 Eigenvalues --- 0.02057 0.02167 0.02360 0.02544 0.02780 Eigenvalues --- 0.03016 0.03247 0.03922 0.04158 0.05000 Eigenvalues --- 0.05671 0.07113 0.07655 0.07701 0.08587 Eigenvalues --- 0.09098 0.10561 0.12070 0.23556 0.27709 Eigenvalues --- 0.29518 0.29835 0.33120 0.34141 0.39073 Eigenvalues --- 0.39248 0.39679 0.40001 0.40041 0.47327 Eigenvalues --- 0.51532 0.64347 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D47 R13 1 0.39828 0.37524 0.21503 -0.20813 0.20455 D1 D7 R6 R14 R11 1 0.18767 -0.17315 0.17216 0.16344 0.14421 RFO step: Lambda0=4.492975039D-05 Lambda=-2.77213965D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.02226000 RMS(Int)= 0.00040439 Iteration 2 RMS(Cart)= 0.00032288 RMS(Int)= 0.00016394 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58939 0.00114 0.00000 0.00654 0.00662 2.59602 R2 2.01983 -0.00009 0.00000 0.00134 0.00159 2.02143 R3 2.02871 0.00005 0.00000 0.00005 0.00005 2.02876 R4 5.25140 0.00138 0.00000 0.05614 0.05590 5.30730 R5 4.20927 0.00058 0.00000 -0.01054 -0.01047 4.19880 R6 4.54313 0.00045 0.00000 -0.03268 -0.03260 4.51053 R7 2.02725 0.00024 0.00000 0.00149 0.00151 2.02876 R8 2.01904 -0.00031 0.00000 0.00313 0.00338 2.02242 R9 4.11508 0.00126 0.00000 0.03235 0.03236 4.14744 R10 5.18990 0.00177 0.00000 0.06832 0.06811 5.25801 R11 4.51042 0.00082 0.00000 0.00534 0.00541 4.51583 R12 5.20289 0.00227 0.00000 0.14897 0.14892 5.35181 R13 4.57718 0.00104 0.00000 0.05720 0.05715 4.63433 R14 4.65715 0.00102 0.00000 0.01873 0.01875 4.67590 R15 4.47539 0.00211 0.00000 0.10963 0.10966 4.58505 R16 5.11018 0.00301 0.00000 0.17163 0.17163 5.28180 R17 2.58065 0.00021 0.00000 0.00486 0.00477 2.58542 R18 2.02996 0.00000 0.00000 0.00026 0.00026 2.03022 R19 2.02217 0.00002 0.00000 0.00177 0.00176 2.02392 R20 2.63955 0.00070 0.00000 0.00278 0.00269 2.64224 R21 2.03056 0.00001 0.00000 0.00012 0.00012 2.03069 R22 2.57844 0.00044 0.00000 0.00792 0.00816 2.58660 R23 2.03066 0.00000 0.00000 0.00016 0.00016 2.03082 R24 2.02172 0.00015 0.00000 0.00193 0.00202 2.02374 R25 2.02957 0.00003 0.00000 0.00034 0.00034 2.02992 A1 2.09620 -0.00009 0.00000 -0.00175 -0.00219 2.09401 A2 2.10338 -0.00001 0.00000 -0.00719 -0.00741 2.09597 A3 1.56395 0.00002 0.00000 0.00058 0.00059 1.56454 A4 1.89483 0.00013 0.00000 0.00398 0.00378 1.89861 A5 1.70914 0.00019 0.00000 0.00851 0.00837 1.71751 A6 2.01888 -0.00003 0.00000 -0.00317 -0.00314 2.01574 A7 1.97310 0.00027 0.00000 0.03662 0.03647 2.00957 A8 2.12466 -0.00020 0.00000 -0.01494 -0.01509 2.10956 A9 1.61955 -0.00010 0.00000 -0.00684 -0.00666 1.61289 A10 1.35240 -0.00015 0.00000 -0.01795 -0.01784 1.33456 A11 0.83448 -0.00015 0.00000 -0.00392 -0.00401 0.83047 A12 2.10080 0.00022 0.00000 -0.00382 -0.00396 2.09684 A13 2.09527 -0.00015 0.00000 -0.00272 -0.00319 2.09208 A14 1.91831 -0.00014 0.00000 -0.00085 -0.00099 1.91732 A15 1.58724 -0.00010 0.00000 -0.00138 -0.00142 1.58581 A16 1.72266 -0.00005 0.00000 0.00405 0.00394 1.72660 A17 2.02042 -0.00021 0.00000 -0.00712 -0.00723 2.01319 A18 2.12148 -0.00030 0.00000 -0.01509 -0.01518 2.10630 A19 1.34572 -0.00005 0.00000 -0.01263 -0.01259 1.33313 A20 1.96956 0.00050 0.00000 0.04034 0.04025 2.00981 A21 0.84390 -0.00026 0.00000 -0.00836 -0.00837 0.83552 A22 1.78976 0.00015 0.00000 0.01684 0.01676 1.80652 A23 0.76835 -0.00033 0.00000 -0.01127 -0.01133 0.75702 A24 2.17760 0.00022 0.00000 0.01606 0.01585 2.19344 A25 1.55433 0.00015 0.00000 0.02241 0.02231 1.57664 A26 1.27969 -0.00011 0.00000 -0.01851 -0.01843 1.26126 A27 1.51665 0.00025 0.00000 0.01349 0.01385 1.53051 A28 1.99041 -0.00047 0.00000 -0.02531 -0.02544 1.96497 A29 2.09714 -0.00002 0.00000 -0.00515 -0.00547 2.09167 A30 2.11653 -0.00013 0.00000 -0.00321 -0.00314 2.11339 A31 2.00333 0.00005 0.00000 -0.00055 -0.00058 2.00274 A32 1.57787 -0.00005 0.00000 -0.00328 -0.00325 1.57462 A33 2.06095 0.00022 0.00000 0.02802 0.02790 2.08885 A34 1.77705 -0.00028 0.00000 -0.01113 -0.01101 1.76604 A35 1.66679 0.00046 0.00000 0.03608 0.03624 1.70303 A36 2.11914 0.00010 0.00000 0.00437 0.00413 2.12327 A37 2.07524 -0.00002 0.00000 0.00152 0.00172 2.07696 A38 2.06358 -0.00008 0.00000 -0.00371 -0.00376 2.05982 A39 1.55411 0.00014 0.00000 0.00411 0.00410 1.55821 A40 2.07572 0.00021 0.00000 0.03106 0.03090 2.10661 A41 1.74971 0.00004 0.00000 -0.00137 -0.00133 1.74838 A42 1.68707 0.00036 0.00000 0.03822 0.03828 1.72535 A43 2.12079 0.00021 0.00000 0.00302 0.00276 2.12354 A44 2.06370 -0.00009 0.00000 -0.00343 -0.00372 2.05999 A45 2.07379 -0.00012 0.00000 0.00222 0.00270 2.07649 A46 1.80599 0.00018 0.00000 0.01345 0.01345 1.81944 A47 1.95096 -0.00021 0.00000 -0.02000 -0.02030 1.93066 A48 1.53420 0.00015 0.00000 0.00681 0.00718 1.54138 A49 2.11946 -0.00026 0.00000 -0.00320 -0.00321 2.11626 A50 2.10077 0.00002 0.00000 -0.00780 -0.00824 2.09253 A51 2.00445 0.00008 0.00000 -0.00056 -0.00068 2.00377 D1 2.73732 -0.00032 0.00000 -0.03729 -0.03729 2.70002 D2 -0.00393 0.00012 0.00000 0.00353 0.00348 -0.00045 D3 -1.71214 -0.00047 0.00000 -0.04784 -0.04795 -1.76008 D4 -1.31117 -0.00067 0.00000 -0.05910 -0.05915 -1.37032 D5 -2.14793 -0.00040 0.00000 -0.04985 -0.04987 -2.19780 D6 -0.00931 0.00005 0.00000 -0.00122 -0.00121 -0.01053 D7 -2.75056 0.00049 0.00000 0.03960 0.03956 -2.71100 D8 1.82442 -0.00009 0.00000 -0.01177 -0.01187 1.81255 D9 2.22538 -0.00030 0.00000 -0.02302 -0.02307 2.20231 D10 1.38862 -0.00002 0.00000 -0.01378 -0.01379 1.37483 D11 -2.23178 0.00029 0.00000 0.02008 0.02017 -2.21161 D12 1.31016 0.00073 0.00000 0.06090 0.06094 1.37110 D13 -0.39805 0.00015 0.00000 0.00953 0.00951 -0.38854 D14 0.00291 -0.00006 0.00000 -0.00173 -0.00169 0.00123 D15 -0.83385 0.00022 0.00000 0.00752 0.00759 -0.82626 D16 -1.84069 0.00010 0.00000 0.00829 0.00829 -1.83239 D17 1.70125 0.00053 0.00000 0.04911 0.04907 1.75032 D18 -0.00696 -0.00005 0.00000 -0.00226 -0.00236 -0.00932 D19 0.39401 -0.00026 0.00000 -0.01351 -0.01356 0.38045 D20 -0.44275 0.00002 0.00000 -0.00427 -0.00428 -0.44703 D21 -1.40740 0.00012 0.00000 0.01502 0.01500 -1.39240 D22 2.13454 0.00056 0.00000 0.05584 0.05577 2.19031 D23 0.42633 -0.00003 0.00000 0.00447 0.00435 0.43068 D24 0.82730 -0.00023 0.00000 -0.00678 -0.00685 0.82044 D25 -0.00946 0.00004 0.00000 0.00246 0.00243 -0.00704 D26 -0.00573 0.00011 0.00000 0.00333 0.00329 -0.00244 D27 -2.13691 0.00006 0.00000 -0.00539 -0.00567 -2.14257 D28 -2.21106 0.00020 0.00000 0.01861 0.01863 -2.19243 D29 1.94095 0.00015 0.00000 0.00989 0.00967 1.95062 D30 -1.77006 -0.00016 0.00000 -0.00845 -0.00835 -1.77842 D31 2.38195 -0.00021 0.00000 -0.01717 -0.01731 2.36464 D32 -3.06961 0.00023 0.00000 0.01321 0.01293 -3.05668 D33 1.05722 0.00025 0.00000 0.02292 0.02287 1.08008 D34 3.07966 -0.00011 0.00000 -0.00908 -0.00887 3.07078 D35 -0.00580 0.00012 0.00000 0.00338 0.00334 -0.00246 D36 2.13544 0.00006 0.00000 0.00671 0.00678 2.14222 D37 2.21278 0.00017 0.00000 -0.00988 -0.00988 2.20289 D38 -1.92917 0.00011 0.00000 -0.00655 -0.00644 -1.93561 D39 1.75398 0.00018 0.00000 0.01136 0.01129 1.76527 D40 -2.38797 0.00013 0.00000 0.01469 0.01473 -2.37323 D41 1.03843 0.00018 0.00000 0.00165 0.00214 1.04058 D42 1.98100 -0.00014 0.00000 -0.01870 -0.01899 1.96202 D43 -1.04063 0.00037 0.00000 0.03527 0.03548 -1.00514 D44 1.85727 0.00032 0.00000 0.04508 0.04514 1.90241 D45 -3.00138 -0.00003 0.00000 -0.00842 -0.00821 -3.00958 D46 -0.10348 -0.00008 0.00000 0.00140 0.00145 -0.10203 D47 0.54294 0.00026 0.00000 0.01766 0.01771 0.56065 D48 -2.84235 0.00021 0.00000 0.02748 0.02737 -2.81498 D49 0.00286 -0.00006 0.00000 -0.00169 -0.00165 0.00121 D50 0.34048 -0.00017 0.00000 -0.00667 -0.00690 0.33359 D51 -0.75641 0.00026 0.00000 0.02756 0.02750 -0.72891 D52 2.14435 0.00025 0.00000 0.03645 0.03626 2.18061 D53 -0.33999 0.00010 0.00000 0.00323 0.00362 -0.33636 D54 -0.00236 -0.00002 0.00000 -0.00175 -0.00162 -0.00398 D55 -1.09926 0.00041 0.00000 0.03248 0.03278 -1.06648 D56 1.80150 0.00041 0.00000 0.04136 0.04154 1.84304 D57 0.76329 -0.00029 0.00000 -0.02113 -0.02110 0.74219 D58 1.10091 -0.00041 0.00000 -0.02610 -0.02634 1.07457 D59 0.00402 0.00002 0.00000 0.00813 0.00806 0.01207 D60 2.90478 0.00001 0.00000 0.01701 0.01681 2.92159 D61 -2.13618 -0.00025 0.00000 -0.03158 -0.03139 -2.16757 D62 -1.79855 -0.00037 0.00000 -0.03656 -0.03664 -1.83519 D63 -2.89545 0.00006 0.00000 -0.00232 -0.00224 -2.89769 D64 0.00531 0.00006 0.00000 0.00656 0.00652 0.01183 D65 -0.52941 -0.00034 0.00000 -0.02547 -0.02557 -0.55498 D66 2.99151 0.00015 0.00000 0.01074 0.01041 3.00192 D67 2.85436 -0.00034 0.00000 -0.03364 -0.03356 2.82081 D68 0.09210 0.00015 0.00000 0.00256 0.00243 0.09453 Item Value Threshold Converged? Maximum Force 0.003005 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.128646 0.001800 NO RMS Displacement 0.022257 0.001200 NO Predicted change in Energy=-1.430699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.802440 -0.555928 -2.005988 2 6 0 1.787403 0.817311 -2.040376 3 1 0 2.693358 -1.087398 -2.266844 4 1 0 0.887421 -1.107088 -2.113335 5 1 0 0.862382 1.342839 -2.184309 6 1 0 2.668188 1.352911 -2.327995 7 6 0 2.007893 1.616282 -0.008166 8 6 0 3.122542 0.934782 0.397957 9 1 0 2.056622 2.678701 -0.160172 10 1 0 1.025744 1.235663 0.185696 11 6 0 3.147466 -0.461932 0.457698 12 1 0 4.057531 1.459808 0.467918 13 6 0 2.062737 -1.216017 0.099578 14 1 0 4.099276 -0.945171 0.581955 15 1 0 1.064255 -0.856740 0.243842 16 1 0 2.152026 -2.284384 0.032561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373752 0.000000 3 H 1.069692 2.121310 0.000000 4 H 1.073573 2.125701 1.812557 0.000000 5 H 2.126223 1.073574 3.043902 2.451083 0.000000 6 H 2.120583 1.070221 2.441204 3.044471 1.811541 7 C 2.958378 2.194731 3.589063 3.619936 2.474382 8 C 3.121512 2.782420 3.372621 3.933394 3.455855 9 H 3.732891 2.659402 4.361995 4.417474 2.703307 10 H 2.935394 2.389674 3.767294 3.285295 2.378045 11 C 2.808501 3.118751 2.832058 3.483424 3.931795 12 H 3.907536 3.443518 3.978460 4.827154 4.154151 13 C 2.221909 2.964731 2.452383 2.508030 3.633832 14 H 3.482014 3.915063 3.180014 4.196048 4.833704 15 H 2.386868 2.922848 3.001787 2.377021 3.282502 16 H 2.695450 3.748404 2.648222 2.755017 4.442347 6 7 8 9 10 6 H 0.000000 7 C 2.426305 0.000000 8 C 2.795010 1.368145 0.000000 9 H 2.613654 1.074344 2.118714 0.000000 10 H 3.004998 1.071014 2.128884 1.806846 0.000000 11 C 3.359084 2.415498 1.398214 3.381609 2.730846 12 H 3.123912 2.110014 1.074593 2.425662 3.053133 13 C 3.585954 2.834878 2.416227 3.903375 2.663363 14 H 3.974544 3.359043 2.126520 4.225593 3.789414 15 H 3.750933 2.658909 2.733103 3.694234 2.093565 16 H 4.366756 3.903541 3.382078 4.967743 3.699013 11 12 13 14 15 11 C 0.000000 12 H 2.126360 0.000000 13 C 1.368770 3.357814 0.000000 14 H 1.074664 2.408043 2.110341 0.000000 15 H 2.131050 3.791610 1.070915 3.055077 0.000000 16 H 2.119664 4.223679 1.074185 2.426337 1.807223 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 1.512185 0.715234 -0.233387 2 6 0 1.524992 -0.658458 -0.232582 3 1 0 1.343825 1.247646 -1.145766 4 1 0 2.037979 1.258858 0.528566 5 1 0 2.068554 -1.192030 0.523991 6 1 0 1.365909 -1.193459 -1.145731 7 6 0 -0.395125 -1.421349 0.507685 8 6 0 -1.255854 -0.726203 -0.297138 9 1 0 -0.301616 -2.485882 0.397056 10 1 0 -0.108982 -1.043522 1.468122 11 6 0 -1.295297 0.671453 -0.295124 12 1 0 -1.757163 -1.244210 -1.094074 13 6 0 -0.465188 1.412657 0.501786 14 1 0 -1.834460 1.162572 -1.084433 15 1 0 -0.140772 1.049765 1.455684 16 1 0 -0.427556 2.480257 0.389148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4121459 3.6737832 2.3755399 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9364387410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602711638 A.U. after 13 cycles Convg = 0.2091D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537317 0.000642040 -0.000827525 2 6 0.000865792 -0.000119686 -0.002427138 3 1 -0.000410230 -0.000265027 -0.002068673 4 1 -0.000094007 -0.000086745 0.000580978 5 1 -0.000271904 -0.000126258 0.000173952 6 1 -0.000890776 -0.000231735 -0.002795102 7 6 0.000620705 -0.000401852 0.002130262 8 6 -0.000006052 -0.002259501 0.002824246 9 1 -0.000206487 -0.000096584 -0.000543998 10 1 0.000206261 -0.000054267 0.000212618 11 6 -0.000621414 0.001763183 0.000764361 12 1 -0.000272490 0.000328667 0.000426867 13 6 0.000627505 0.001293629 0.001500262 14 1 -0.000281565 -0.000264555 -0.000040123 15 1 0.000414745 -0.000098370 0.000611089 16 1 -0.000217400 -0.000022940 -0.000522074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002824246 RMS 0.001021494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002052111 RMS 0.000369895 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01924 0.00315 0.00458 0.00607 0.00971 Eigenvalues --- 0.01144 0.01457 0.01464 0.01685 0.01824 Eigenvalues --- 0.02060 0.02146 0.02364 0.02538 0.02781 Eigenvalues --- 0.02999 0.03233 0.03904 0.04142 0.04997 Eigenvalues --- 0.05679 0.07074 0.07629 0.07643 0.08519 Eigenvalues --- 0.09025 0.10469 0.11959 0.23529 0.27482 Eigenvalues --- 0.29463 0.29799 0.33013 0.34132 0.39072 Eigenvalues --- 0.39247 0.39677 0.39999 0.40038 0.46926 Eigenvalues --- 0.51169 0.64349 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D47 R13 1 0.39836 0.37670 0.21485 -0.20846 0.20565 D1 D7 R6 R14 R4 1 0.18670 -0.17124 0.16615 0.16321 0.14454 RFO step: Lambda0=4.954143118D-06 Lambda=-1.15623769D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.02082445 RMS(Int)= 0.00041378 Iteration 2 RMS(Cart)= 0.00036036 RMS(Int)= 0.00019148 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59602 -0.00091 0.00000 0.00225 0.00241 2.59843 R2 2.02143 -0.00021 0.00000 0.00394 0.00430 2.02573 R3 2.02876 0.00007 0.00000 0.00055 0.00055 2.02931 R4 5.30730 0.00033 0.00000 0.02234 0.02231 5.32961 R5 4.19880 0.00018 0.00000 -0.00555 -0.00542 4.19338 R6 4.51053 0.00033 0.00000 0.04526 0.04556 4.55609 R7 2.02876 -0.00013 0.00000 -0.00012 -0.00001 2.02875 R8 2.02242 -0.00064 0.00000 -0.00011 0.00002 2.02244 R9 4.14744 0.00046 0.00000 0.02189 0.02195 4.16939 R10 5.25801 0.00089 0.00000 0.08331 0.08336 5.34137 R11 4.51583 0.00022 0.00000 -0.00434 -0.00421 4.51162 R12 5.35181 0.00102 0.00000 0.11781 0.11786 5.46968 R13 4.63433 0.00059 0.00000 0.08417 0.08379 4.71812 R14 4.67590 0.00046 0.00000 -0.00019 -0.00038 4.67552 R15 4.58505 0.00089 0.00000 0.09076 0.09074 4.67580 R16 5.28180 0.00170 0.00000 0.18227 0.18206 5.46386 R17 2.58542 -0.00064 0.00000 0.00487 0.00491 2.59033 R18 2.03022 -0.00003 0.00000 -0.00012 -0.00012 2.03009 R19 2.02392 -0.00027 0.00000 -0.00078 -0.00079 2.02313 R20 2.64224 -0.00205 0.00000 -0.01222 -0.01239 2.62985 R21 2.03069 -0.00005 0.00000 -0.00043 -0.00043 2.03026 R22 2.58660 -0.00131 0.00000 -0.00251 -0.00265 2.58395 R23 2.03082 -0.00014 0.00000 -0.00064 -0.00064 2.03018 R24 2.02374 -0.00039 0.00000 -0.00312 -0.00319 2.02055 R25 2.02992 0.00004 0.00000 0.00005 0.00005 2.02997 A1 2.09401 0.00013 0.00000 0.00206 0.00143 2.09544 A2 2.09597 -0.00003 0.00000 -0.00240 -0.00254 2.09343 A3 1.56454 0.00004 0.00000 0.01356 0.01366 1.57820 A4 1.89861 -0.00027 0.00000 0.00727 0.00713 1.90574 A5 1.71751 -0.00025 0.00000 0.00171 0.00189 1.71940 A6 2.01574 -0.00010 0.00000 -0.00703 -0.00655 2.00919 A7 2.00957 0.00015 0.00000 0.04245 0.04218 2.05175 A8 2.10956 -0.00036 0.00000 -0.04220 -0.04229 2.06727 A9 1.61289 -0.00001 0.00000 -0.03771 -0.03778 1.57512 A10 1.33456 0.00008 0.00000 -0.03237 -0.03246 1.30210 A11 0.83047 -0.00041 0.00000 -0.00896 -0.00895 0.82152 A12 2.09684 -0.00005 0.00000 -0.01035 -0.01099 2.08585 A13 2.09208 0.00007 0.00000 0.00566 0.00584 2.09791 A14 1.91732 -0.00048 0.00000 -0.01976 -0.01995 1.89736 A15 1.58581 -0.00026 0.00000 -0.01643 -0.01653 1.56928 A16 1.72660 -0.00042 0.00000 -0.01453 -0.01467 1.71192 A17 2.01319 0.00000 0.00000 0.00241 0.00274 2.01593 A18 2.10630 -0.00022 0.00000 -0.02357 -0.02409 2.08221 A19 1.33313 0.00008 0.00000 -0.02140 -0.02145 1.31168 A20 2.00981 0.00031 0.00000 0.03619 0.03611 2.04592 A21 0.83552 -0.00033 0.00000 -0.01090 -0.01099 0.82454 A22 1.80652 -0.00041 0.00000 -0.01209 -0.01237 1.79415 A23 0.75702 -0.00026 0.00000 -0.00673 -0.00676 0.75027 A24 2.19344 0.00036 0.00000 0.02880 0.02857 2.22201 A25 1.57664 -0.00034 0.00000 -0.00235 -0.00242 1.57422 A26 1.26126 -0.00002 0.00000 -0.02296 -0.02287 1.23838 A27 1.53051 -0.00023 0.00000 -0.01271 -0.01276 1.51775 A28 1.96497 -0.00029 0.00000 -0.02431 -0.02445 1.94053 A29 2.09167 0.00013 0.00000 0.00427 0.00419 2.09586 A30 2.11339 -0.00010 0.00000 -0.00572 -0.00561 2.10779 A31 2.00274 -0.00004 0.00000 -0.00220 -0.00230 2.00045 A32 1.57462 0.00005 0.00000 -0.00688 -0.00684 1.56778 A33 2.08885 -0.00007 0.00000 0.01842 0.01826 2.10711 A34 1.76604 -0.00005 0.00000 -0.01161 -0.01161 1.75443 A35 1.70303 0.00016 0.00000 0.02867 0.02869 1.73171 A36 2.12327 -0.00013 0.00000 -0.00752 -0.00788 2.11539 A37 2.07696 -0.00011 0.00000 -0.00128 -0.00090 2.07606 A38 2.05982 0.00023 0.00000 0.00726 0.00720 2.06702 A39 1.55821 0.00016 0.00000 0.00975 0.00970 1.56791 A40 2.10661 -0.00018 0.00000 -0.01452 -0.01467 2.09194 A41 1.74838 0.00015 0.00000 0.00674 0.00683 1.75521 A42 1.72535 -0.00009 0.00000 -0.00965 -0.00951 1.71584 A43 2.12354 -0.00013 0.00000 -0.00618 -0.00646 2.11708 A44 2.05999 0.00020 0.00000 0.00833 0.00844 2.06843 A45 2.07649 -0.00007 0.00000 -0.00375 -0.00362 2.07287 A46 1.81944 -0.00056 0.00000 -0.03404 -0.03416 1.78528 A47 1.93066 0.00005 0.00000 0.01939 0.01932 1.94998 A48 1.54138 -0.00045 0.00000 -0.02977 -0.02993 1.51145 A49 2.11626 -0.00003 0.00000 -0.01029 -0.01024 2.10602 A50 2.09253 0.00008 0.00000 0.00961 0.00942 2.10196 A51 2.00377 -0.00011 0.00000 -0.00316 -0.00303 2.00074 D1 2.70002 0.00001 0.00000 -0.02091 -0.02122 2.67880 D2 -0.00045 -0.00004 0.00000 -0.01567 -0.01573 -0.01619 D3 -1.76008 -0.00027 0.00000 -0.05401 -0.05416 -1.81425 D4 -1.37032 -0.00048 0.00000 -0.06696 -0.06706 -1.43738 D5 -2.19780 -0.00014 0.00000 -0.05437 -0.05449 -2.25229 D6 -0.01053 0.00003 0.00000 0.00024 0.00013 -0.01040 D7 -2.71100 -0.00002 0.00000 0.00549 0.00561 -2.70539 D8 1.81255 -0.00025 0.00000 -0.03286 -0.03282 1.77973 D9 2.20231 -0.00046 0.00000 -0.04581 -0.04571 2.15660 D10 1.37483 -0.00012 0.00000 -0.03322 -0.03314 1.34169 D11 -2.21161 0.00046 0.00000 0.04339 0.04326 -2.16835 D12 1.37110 0.00041 0.00000 0.04863 0.04875 1.41985 D13 -0.38854 0.00018 0.00000 0.01029 0.01032 -0.37821 D14 0.00123 -0.00003 0.00000 -0.00266 -0.00257 -0.00134 D15 -0.82626 0.00031 0.00000 0.00993 0.01000 -0.81626 D16 -1.83239 0.00024 0.00000 0.04394 0.04393 -1.78846 D17 1.75032 0.00019 0.00000 0.04918 0.04941 1.79973 D18 -0.00932 -0.00004 0.00000 0.01084 0.01099 0.00167 D19 0.38045 -0.00025 0.00000 -0.00211 -0.00191 0.37854 D20 -0.44703 0.00009 0.00000 0.01048 0.01066 -0.43637 D21 -1.39240 0.00008 0.00000 0.03680 0.03665 -1.35574 D22 2.19031 0.00003 0.00000 0.04205 0.04214 2.23245 D23 0.43068 -0.00020 0.00000 0.00370 0.00371 0.43439 D24 0.82044 -0.00041 0.00000 -0.00925 -0.00918 0.81126 D25 -0.00704 -0.00007 0.00000 0.00335 0.00338 -0.00365 D26 -0.00244 0.00005 0.00000 0.00525 0.00517 0.00273 D27 -2.14257 -0.00024 0.00000 -0.00640 -0.00638 -2.14895 D28 -2.19243 0.00021 0.00000 0.01598 0.01575 -2.17669 D29 1.95062 -0.00009 0.00000 0.00433 0.00420 1.95482 D30 -1.77842 0.00035 0.00000 0.01382 0.01375 -1.76466 D31 2.36464 0.00005 0.00000 0.00217 0.00221 2.36684 D32 -3.05668 -0.00022 0.00000 -0.01458 -0.01472 -3.07139 D33 1.08008 -0.00012 0.00000 0.00239 0.00226 1.08234 D34 3.07078 0.00016 0.00000 -0.00244 -0.00260 3.06818 D35 -0.00246 0.00006 0.00000 0.00533 0.00519 0.00272 D36 2.14222 0.00034 0.00000 0.01629 0.01617 2.15838 D37 2.20289 -0.00030 0.00000 -0.03061 -0.03015 2.17274 D38 -1.93561 -0.00002 0.00000 -0.01965 -0.01917 -1.95478 D39 1.76527 -0.00023 0.00000 0.00249 0.00244 1.76771 D40 -2.37323 0.00005 0.00000 0.01345 0.01342 -2.35982 D41 1.04058 -0.00013 0.00000 -0.01311 -0.01264 1.02794 D42 1.96202 0.00005 0.00000 -0.01730 -0.01733 1.94469 D43 -1.00514 0.00003 0.00000 0.04601 0.04642 -0.95872 D44 1.90241 0.00001 0.00000 0.03931 0.03971 1.94212 D45 -3.00958 0.00008 0.00000 0.01739 0.01723 -2.99235 D46 -0.10203 0.00007 0.00000 0.01069 0.01052 -0.09151 D47 0.56065 0.00014 0.00000 0.02774 0.02766 0.58830 D48 -2.81498 0.00012 0.00000 0.02105 0.02095 -2.79404 D49 0.00121 -0.00003 0.00000 -0.00261 -0.00253 -0.00133 D50 0.33359 -0.00012 0.00000 -0.00612 -0.00644 0.32715 D51 -0.72891 -0.00009 0.00000 -0.00235 -0.00233 -0.73125 D52 2.18061 -0.00007 0.00000 -0.01064 -0.01067 2.16994 D53 -0.33636 0.00017 0.00000 0.00671 0.00692 -0.32944 D54 -0.00398 0.00007 0.00000 0.00320 0.00302 -0.00096 D55 -1.06648 0.00011 0.00000 0.00697 0.00712 -1.05936 D56 1.84304 0.00013 0.00000 -0.00132 -0.00121 1.84183 D57 0.74219 -0.00012 0.00000 -0.03047 -0.03028 0.71191 D58 1.07457 -0.00022 0.00000 -0.03398 -0.03419 1.04038 D59 0.01207 -0.00018 0.00000 -0.03021 -0.03009 -0.01801 D60 2.92159 -0.00016 0.00000 -0.03850 -0.03842 2.88317 D61 -2.16757 -0.00006 0.00000 -0.02276 -0.02258 -2.19015 D62 -1.83519 -0.00016 0.00000 -0.02627 -0.02648 -1.86167 D63 -2.89769 -0.00013 0.00000 -0.02250 -0.02238 -2.92007 D64 0.01183 -0.00010 0.00000 -0.03080 -0.03071 -0.01888 D65 -0.55498 -0.00020 0.00000 -0.02603 -0.02580 -0.58079 D66 3.00192 -0.00001 0.00000 -0.01460 -0.01449 2.98743 D67 2.82081 -0.00025 0.00000 -0.01921 -0.01900 2.80181 D68 0.09453 -0.00007 0.00000 -0.00778 -0.00769 0.08684 Item Value Threshold Converged? Maximum Force 0.002052 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.119060 0.001800 NO RMS Displacement 0.020849 0.001200 NO Predicted change in Energy=-6.511342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.811444 -0.554994 -2.007837 2 6 0 1.787595 0.818871 -2.059100 3 1 0 2.689057 -1.088621 -2.314685 4 1 0 0.894367 -1.109849 -2.073364 5 1 0 0.849236 1.327546 -2.174339 6 1 0 2.649062 1.360267 -2.390999 7 6 0 2.017561 1.607647 -0.011442 8 6 0 3.125355 0.930629 0.428305 9 1 0 2.062656 2.669340 -0.169082 10 1 0 1.034196 1.225055 0.169645 11 6 0 3.149847 -0.460102 0.472851 12 1 0 4.053635 1.462061 0.529004 13 6 0 2.063554 -1.202028 0.099754 14 1 0 4.097456 -0.952877 0.588546 15 1 0 1.071783 -0.840139 0.269093 16 1 0 2.140482 -2.269166 0.003670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375028 0.000000 3 H 1.071969 2.125202 0.000000 4 H 1.073866 2.125563 1.810966 0.000000 5 H 2.120737 1.073568 3.040148 2.439903 0.000000 6 H 2.125239 1.070229 2.450403 3.046525 1.813114 7 C 2.950439 2.206345 3.609113 3.591361 2.474179 8 C 3.141372 2.826530 3.433907 3.924182 3.480232 9 H 3.720276 2.659335 4.372443 4.390155 2.700714 10 H 2.917896 2.387447 3.776712 3.240743 2.353503 11 C 2.820308 3.146788 2.894429 3.463029 3.936510 12 H 3.941001 3.499559 4.056429 4.834047 4.194559 13 C 2.219043 2.969989 2.496724 2.469400 3.611760 14 H 3.482149 3.935044 3.229668 4.167755 4.835782 15 H 2.410979 2.947064 3.058305 2.364599 3.273950 16 H 2.663233 3.730351 2.658832 2.685310 4.398565 6 7 8 9 10 6 H 0.000000 7 C 2.474324 0.000000 8 C 2.891352 1.370744 0.000000 9 H 2.644704 1.074279 2.123515 0.000000 10 H 3.030342 1.070596 2.127566 1.805111 0.000000 11 C 3.430184 2.406698 1.391659 3.374532 2.721703 12 H 3.241851 2.111604 1.074367 2.430811 3.049971 13 C 3.621053 2.812250 2.404910 3.880691 2.637270 14 H 4.040565 3.352943 2.125617 4.223134 3.781855 15 H 3.795482 2.639101 2.716270 3.672910 2.067928 16 H 4.377884 3.878790 3.374755 4.942139 3.668923 11 12 13 14 15 11 C 0.000000 12 H 2.124782 0.000000 13 C 1.367366 3.352917 0.000000 14 H 1.074325 2.416069 2.106597 0.000000 15 H 2.122332 3.776125 1.069228 3.044578 0.000000 16 H 2.124067 4.225894 1.074213 2.429906 1.804075 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 1.514469 0.714901 -0.231604 2 6 0 1.546431 -0.659754 -0.229829 3 1 0 1.398944 1.248126 -1.154341 4 1 0 1.999072 1.263365 0.554230 5 1 0 2.065990 -1.175620 0.555339 6 1 0 1.441357 -1.201897 -1.146579 7 6 0 -0.396186 -1.411956 0.497073 8 6 0 -1.278742 -0.721248 -0.292204 9 1 0 -0.295184 -2.475927 0.388261 10 1 0 -0.104260 -1.031867 1.454407 11 6 0 -1.304711 0.670158 -0.297648 12 1 0 -1.799344 -1.245627 -1.072117 13 6 0 -0.465953 1.399428 0.498806 14 1 0 -1.829159 1.170186 -1.090807 15 1 0 -0.173040 1.034908 1.460355 16 1 0 -0.396226 2.465177 0.383691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4593339 3.6213583 2.3626764 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7381084070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603061024 A.U. after 12 cycles Convg = 0.3224D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155640 -0.000642028 -0.000282652 2 6 -0.000646752 -0.001452599 0.001275424 3 1 -0.000556476 0.000342216 0.000893689 4 1 -0.000066640 0.000409716 -0.000797841 5 1 0.000215967 0.000737606 0.000161829 6 1 -0.000057383 -0.000085166 -0.001076508 7 6 0.000770580 0.001174482 0.001220735 8 6 -0.000629152 0.003757389 -0.000858577 9 1 0.000158187 0.000113973 0.000668305 10 1 -0.000123637 0.000093909 -0.000457735 11 6 0.001143259 -0.002950983 0.000429427 12 1 0.000064889 -0.000022521 -0.000264196 13 6 0.000108041 -0.002233806 -0.001609340 14 1 0.000318745 0.000351379 0.000654452 15 1 -0.001401839 0.000390398 -0.000957191 16 1 0.000546571 0.000016036 0.001000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003757389 RMS 0.001028519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003517306 RMS 0.000447334 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01914 0.00302 0.00438 0.00530 0.01111 Eigenvalues --- 0.01177 0.01443 0.01479 0.01687 0.01821 Eigenvalues --- 0.02119 0.02218 0.02399 0.02535 0.02780 Eigenvalues --- 0.02988 0.03248 0.03892 0.04162 0.04988 Eigenvalues --- 0.05736 0.07025 0.07565 0.07602 0.08454 Eigenvalues --- 0.08920 0.10351 0.11895 0.23673 0.27204 Eigenvalues --- 0.29398 0.29750 0.32884 0.34123 0.39071 Eigenvalues --- 0.39246 0.39675 0.39996 0.40035 0.46422 Eigenvalues --- 0.50943 0.64326 Eigenvectors required to have negative eigenvalues: R5 R9 R13 D65 D47 1 0.39704 0.38195 0.22801 0.20741 -0.20034 D1 R6 D7 R14 R15 1 0.18164 0.17586 -0.17067 0.16009 0.15565 RFO step: Lambda0=4.283323040D-05 Lambda=-4.96503058D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01542942 RMS(Int)= 0.00024844 Iteration 2 RMS(Cart)= 0.00020294 RMS(Int)= 0.00013917 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59843 0.00078 0.00000 0.00351 0.00359 2.60201 R2 2.02573 -0.00030 0.00000 -0.00230 -0.00230 2.02343 R3 2.02931 -0.00011 0.00000 -0.00044 -0.00044 2.02888 R4 5.32961 0.00046 0.00000 0.02829 0.02812 5.35773 R5 4.19338 0.00030 0.00000 -0.02527 -0.02518 4.16820 R6 4.55609 -0.00040 0.00000 -0.07964 -0.07978 4.47631 R7 2.02875 0.00017 0.00000 0.00075 0.00081 2.02956 R8 2.02244 0.00031 0.00000 0.00418 0.00426 2.02670 R9 4.16939 0.00069 0.00000 0.00204 0.00207 4.17146 R10 5.34137 -0.00028 0.00000 -0.00151 -0.00161 5.33976 R11 4.51162 0.00004 0.00000 -0.00060 -0.00056 4.51106 R12 5.46968 0.00009 0.00000 0.06056 0.06047 5.53014 R13 4.71812 -0.00039 0.00000 -0.01131 -0.01124 4.70688 R14 4.67552 0.00005 0.00000 -0.01738 -0.01746 4.65806 R15 4.67580 0.00046 0.00000 0.04613 0.04615 4.72195 R16 5.46386 -0.00044 0.00000 0.05171 0.05187 5.51574 R17 2.59033 -0.00036 0.00000 -0.00079 -0.00096 2.58937 R18 2.03009 0.00002 0.00000 0.00014 0.00014 2.03023 R19 2.02313 0.00020 0.00000 0.00050 0.00041 2.02355 R20 2.62985 0.00352 0.00000 0.00831 0.00824 2.63809 R21 2.03026 0.00002 0.00000 0.00024 0.00024 2.03050 R22 2.58395 0.00129 0.00000 0.01041 0.01069 2.59463 R23 2.03018 0.00019 0.00000 0.00043 0.00043 2.03061 R24 2.02055 0.00112 0.00000 0.00532 0.00561 2.02616 R25 2.02997 -0.00007 0.00000 0.00019 0.00019 2.03016 A1 2.09544 -0.00010 0.00000 -0.00150 -0.00153 2.09392 A2 2.09343 -0.00003 0.00000 -0.00739 -0.00747 2.08596 A3 1.57820 -0.00005 0.00000 -0.00780 -0.00787 1.57034 A4 1.90574 0.00036 0.00000 -0.00207 -0.00220 1.90354 A5 1.71940 0.00036 0.00000 0.00295 0.00301 1.72241 A6 2.00919 0.00007 0.00000 0.00132 0.00124 2.01043 A7 2.05175 -0.00003 0.00000 0.01329 0.01312 2.06487 A8 2.06727 0.00029 0.00000 0.00891 0.00887 2.07614 A9 1.57512 0.00007 0.00000 0.01356 0.01374 1.58886 A10 1.30210 -0.00024 0.00000 -0.00176 -0.00169 1.30040 A11 0.82152 0.00043 0.00000 0.00493 0.00487 0.82639 A12 2.08585 0.00039 0.00000 0.00437 0.00438 2.09022 A13 2.09791 -0.00020 0.00000 -0.00696 -0.00728 2.09063 A14 1.89736 0.00065 0.00000 0.01215 0.01215 1.90952 A15 1.56928 0.00056 0.00000 0.00867 0.00872 1.57800 A16 1.71192 0.00064 0.00000 0.01331 0.01330 1.72522 A17 2.01593 -0.00029 0.00000 -0.00877 -0.00883 2.00711 A18 2.08221 -0.00035 0.00000 -0.01093 -0.01100 2.07120 A19 1.31168 -0.00025 0.00000 -0.01116 -0.01120 1.30048 A20 2.04592 -0.00013 0.00000 0.02231 0.02227 2.06819 A21 0.82454 0.00002 0.00000 -0.00009 -0.00014 0.82440 A22 1.79415 0.00054 0.00000 0.01133 0.01133 1.80548 A23 0.75027 -0.00002 0.00000 -0.00364 -0.00374 0.74653 A24 2.22201 -0.00027 0.00000 0.00036 0.00035 2.22236 A25 1.57422 0.00037 0.00000 0.01051 0.01052 1.58474 A26 1.23838 -0.00025 0.00000 -0.00346 -0.00345 1.23494 A27 1.51775 0.00048 0.00000 0.00931 0.00935 1.52709 A28 1.94053 -0.00033 0.00000 -0.00640 -0.00648 1.93405 A29 2.09586 -0.00006 0.00000 -0.00264 -0.00266 2.09321 A30 2.10779 0.00008 0.00000 -0.00098 -0.00100 2.10679 A31 2.00045 0.00004 0.00000 0.00014 0.00014 2.00059 A32 1.56778 -0.00027 0.00000 0.00277 0.00267 1.57045 A33 2.10711 0.00016 0.00000 0.00776 0.00775 2.11486 A34 1.75443 -0.00032 0.00000 -0.00010 -0.00016 1.75427 A35 1.73171 0.00008 0.00000 0.00943 0.00954 1.74125 A36 2.11539 0.00024 0.00000 0.00704 0.00693 2.12232 A37 2.07606 -0.00006 0.00000 -0.00117 -0.00117 2.07489 A38 2.06702 -0.00017 0.00000 -0.00395 -0.00388 2.06314 A39 1.56791 -0.00024 0.00000 -0.00363 -0.00352 1.56439 A40 2.09194 0.00042 0.00000 0.03599 0.03588 2.12782 A41 1.75521 -0.00028 0.00000 -0.00724 -0.00715 1.74806 A42 1.71584 0.00049 0.00000 0.04010 0.04000 1.75584 A43 2.11708 0.00026 0.00000 0.00329 0.00301 2.12010 A44 2.06843 -0.00021 0.00000 -0.00682 -0.00698 2.06145 A45 2.07287 -0.00006 0.00000 0.00483 0.00523 2.07809 A46 1.78528 0.00093 0.00000 0.03089 0.03105 1.81633 A47 1.94998 -0.00065 0.00000 -0.03348 -0.03356 1.91642 A48 1.51145 0.00076 0.00000 0.02277 0.02319 1.53463 A49 2.10602 -0.00002 0.00000 0.00477 0.00488 2.11090 A50 2.10196 -0.00016 0.00000 -0.01371 -0.01427 2.08769 A51 2.00074 0.00018 0.00000 -0.00006 0.00016 2.00091 D1 2.67880 0.00004 0.00000 -0.00837 -0.00839 2.67042 D2 -0.01619 0.00035 0.00000 0.02254 0.02247 0.00629 D3 -1.81425 0.00021 0.00000 -0.01179 -0.01182 -1.82606 D4 -1.43738 0.00015 0.00000 -0.01402 -0.01405 -1.45143 D5 -2.25229 0.00011 0.00000 -0.01382 -0.01386 -2.26615 D6 -0.01040 0.00017 0.00000 0.01030 0.01027 -0.00013 D7 -2.70539 0.00048 0.00000 0.04121 0.04113 -2.66426 D8 1.77973 0.00034 0.00000 0.00689 0.00684 1.78657 D9 2.15660 0.00029 0.00000 0.00466 0.00461 2.16121 D10 1.34169 0.00024 0.00000 0.00485 0.00480 1.34649 D11 -2.16835 -0.00013 0.00000 0.00777 0.00780 -2.16055 D12 1.41985 0.00018 0.00000 0.03868 0.03866 1.45850 D13 -0.37821 0.00004 0.00000 0.00435 0.00437 -0.37385 D14 -0.00134 -0.00002 0.00000 0.00212 0.00213 0.00079 D15 -0.81626 -0.00006 0.00000 0.00232 0.00233 -0.81393 D16 -1.78846 -0.00013 0.00000 -0.00174 -0.00184 -1.79030 D17 1.79973 0.00018 0.00000 0.02917 0.02902 1.82875 D18 0.00167 0.00004 0.00000 -0.00515 -0.00527 -0.00360 D19 0.37854 -0.00002 0.00000 -0.00738 -0.00750 0.37104 D20 -0.43637 -0.00006 0.00000 -0.00719 -0.00731 -0.44368 D21 -1.35574 0.00025 0.00000 0.01085 0.01074 -1.34500 D22 2.23245 0.00056 0.00000 0.04176 0.04160 2.27405 D23 0.43439 0.00042 0.00000 0.00744 0.00731 0.44170 D24 0.81126 0.00036 0.00000 0.00521 0.00508 0.81634 D25 -0.00365 0.00032 0.00000 0.00540 0.00527 0.00162 D26 0.00273 0.00004 0.00000 -0.00432 -0.00433 -0.00160 D27 -2.14895 0.00029 0.00000 -0.00701 -0.00717 -2.15613 D28 -2.17669 0.00000 0.00000 0.00630 0.00653 -2.17016 D29 1.95482 0.00025 0.00000 0.00361 0.00368 1.95850 D30 -1.76466 -0.00043 0.00000 -0.01489 -0.01499 -1.77965 D31 2.36684 -0.00017 0.00000 -0.01758 -0.01784 2.34901 D32 -3.07139 0.00053 0.00000 0.01680 0.01633 -3.05507 D33 1.08234 0.00046 0.00000 0.01965 0.01922 1.10156 D34 3.06818 -0.00013 0.00000 -0.00606 -0.00604 3.06214 D35 0.00272 0.00004 0.00000 -0.00430 -0.00432 -0.00160 D36 2.15838 -0.00031 0.00000 -0.00414 -0.00412 2.15426 D37 2.17274 0.00075 0.00000 0.00270 0.00260 2.17534 D38 -1.95478 0.00041 0.00000 0.00285 0.00281 -1.95197 D39 1.76771 0.00038 0.00000 0.00583 0.00576 1.77346 D40 -2.35982 0.00003 0.00000 0.00599 0.00596 -2.35385 D41 1.02794 0.00053 0.00000 0.00733 0.00745 1.03539 D42 1.94469 -0.00016 0.00000 -0.01191 -0.01214 1.93255 D43 -0.95872 0.00024 0.00000 0.00557 0.00560 -0.95312 D44 1.94212 0.00021 0.00000 0.01424 0.01425 1.95637 D45 -2.99235 -0.00001 0.00000 -0.00887 -0.00884 -3.00119 D46 -0.09151 -0.00004 0.00000 -0.00020 -0.00019 -0.09170 D47 0.58830 -0.00020 0.00000 0.00026 0.00029 0.58859 D48 -2.79404 -0.00023 0.00000 0.00892 0.00893 -2.78511 D49 -0.00133 -0.00002 0.00000 0.00210 0.00211 0.00078 D50 0.32715 -0.00009 0.00000 -0.00061 -0.00060 0.32655 D51 -0.73125 0.00030 0.00000 0.03342 0.03336 -0.69789 D52 2.16994 0.00025 0.00000 0.04026 0.04010 2.21004 D53 -0.32944 -0.00013 0.00000 0.00224 0.00240 -0.32704 D54 -0.00096 -0.00020 0.00000 -0.00048 -0.00030 -0.00127 D55 -1.05936 0.00019 0.00000 0.03355 0.03365 -1.02570 D56 1.84183 0.00014 0.00000 0.04039 0.04040 1.88223 D57 0.71191 0.00002 0.00000 0.00145 0.00147 0.71338 D58 1.04038 -0.00005 0.00000 -0.00127 -0.00124 1.03915 D59 -0.01801 0.00034 0.00000 0.03276 0.03272 0.01471 D60 2.88317 0.00029 0.00000 0.03960 0.03947 2.92264 D61 -2.19015 0.00004 0.00000 -0.00754 -0.00747 -2.19762 D62 -1.86167 -0.00003 0.00000 -0.01025 -0.01017 -1.87185 D63 -2.92007 0.00036 0.00000 0.02378 0.02379 -2.89628 D64 -0.01888 0.00031 0.00000 0.03061 0.03053 0.01165 D65 -0.58079 0.00021 0.00000 -0.00987 -0.01002 -0.59081 D66 2.98743 0.00016 0.00000 0.01468 0.01425 3.00168 D67 2.80181 0.00028 0.00000 -0.01516 -0.01520 2.78661 D68 0.08684 0.00024 0.00000 0.00938 0.00908 0.09592 Item Value Threshold Converged? Maximum Force 0.003517 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.094878 0.001800 NO RMS Displacement 0.015406 0.001200 NO Predicted change in Energy=-2.377968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.802709 -0.560488 -2.008619 2 6 0 1.782419 0.815591 -2.052442 3 1 0 2.673105 -1.093241 -2.332797 4 1 0 0.880491 -1.105624 -2.079568 5 1 0 0.846506 1.331900 -2.157131 6 1 0 2.637944 1.349654 -2.417231 7 6 0 2.023232 1.618121 -0.010201 8 6 0 3.126215 0.934849 0.430388 9 1 0 2.076493 2.680104 -0.163773 10 1 0 1.037523 1.242939 0.174886 11 6 0 3.149375 -0.459934 0.484305 12 1 0 4.056306 1.462681 0.534618 13 6 0 2.072715 -1.210851 0.081673 14 1 0 4.095679 -0.945031 0.638753 15 1 0 1.070279 -0.858163 0.224307 16 1 0 2.166294 -2.278868 0.012849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376926 0.000000 3 H 1.070751 2.124985 0.000000 4 H 1.073635 2.122563 1.810454 0.000000 5 H 2.125445 1.073997 3.041157 2.438995 0.000000 6 H 2.124436 1.072482 2.444607 3.038264 1.810309 7 C 2.964565 2.207440 3.628812 3.606511 2.464938 8 C 3.152215 2.825678 3.457406 3.937853 3.471308 9 H 3.738964 2.670199 4.393034 4.408223 2.702591 10 H 2.933522 2.387150 3.797545 3.259290 2.341518 11 C 2.835187 3.151287 2.926426 3.483990 3.935868 12 H 3.954739 3.504591 4.082652 4.849325 4.191113 13 C 2.205718 2.957225 2.490776 2.470512 3.602973 14 H 3.523374 3.961501 3.297846 4.213370 4.853711 15 H 2.368759 2.914135 3.027061 2.324886 3.243100 16 H 2.677939 3.740115 2.676682 2.721764 4.414556 6 7 8 9 10 6 H 0.000000 7 C 2.498748 0.000000 8 C 2.918803 1.370237 0.000000 9 H 2.676453 1.074350 2.121523 0.000000 10 H 3.048247 1.070814 2.126696 1.805434 0.000000 11 C 3.457612 2.414756 1.396017 3.380965 2.730464 12 H 3.276879 2.110539 1.074495 2.426835 3.048072 13 C 3.622181 2.830896 2.415676 3.898690 2.664844 14 H 4.090185 3.359453 2.125377 4.226437 3.788760 15 H 3.782824 2.663662 2.735733 3.698974 2.101938 16 H 4.392484 3.899682 3.379906 4.962929 3.701825 11 12 13 14 15 11 C 0.000000 12 H 2.126383 0.000000 13 C 1.373020 3.359697 0.000000 14 H 1.074553 2.410284 2.115037 0.000000 15 H 2.132797 3.794597 1.072199 3.054891 0.000000 16 H 2.120669 4.224165 1.074316 2.427633 1.806756 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 1.536254 0.682043 -0.228996 2 6 0 1.525208 -0.694838 -0.230382 3 1 0 1.448970 1.218623 -1.151477 4 1 0 2.044604 1.206143 0.558145 5 1 0 2.024089 -1.232762 0.553981 6 1 0 1.434864 -1.225935 -1.157739 7 6 0 -0.433415 -1.413366 0.490940 8 6 0 -1.299876 -0.692481 -0.288238 9 1 0 -0.367102 -2.479248 0.373772 10 1 0 -0.130749 -1.050433 1.451833 11 6 0 -1.298303 0.703531 -0.284792 12 1 0 -1.840642 -1.197860 -1.067149 13 6 0 -0.415845 1.417473 0.487697 14 1 0 -1.847477 1.212387 -1.055596 15 1 0 -0.099161 1.051255 1.444361 16 1 0 -0.351538 2.483657 0.372494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430267 3.6163266 2.3456474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3453550177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603131510 A.U. after 12 cycles Convg = 0.7537D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071277 -0.000219774 0.000830822 2 6 0.000858525 0.001455976 -0.000337807 3 1 0.000199015 -0.000021771 0.000171743 4 1 0.000086591 -0.000346155 0.000034443 5 1 0.000049559 -0.000336926 -0.000260764 6 1 -0.000632386 -0.000259396 0.001252950 7 6 -0.000438017 -0.000519188 -0.001232726 8 6 0.000556368 -0.002498632 0.000427542 9 1 0.000009146 -0.000064462 -0.000100489 10 1 -0.000134710 -0.000171749 -0.000044041 11 6 -0.001368155 0.002164315 -0.001384583 12 1 0.000031728 -0.000038256 0.000156761 13 6 0.000248331 0.001540213 0.000605703 14 1 -0.000284194 -0.000325000 -0.000366858 15 1 0.001272224 -0.000268949 0.000703182 16 1 -0.000382749 -0.000090245 -0.000455879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498632 RMS 0.000778408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002426108 RMS 0.000313984 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02104 0.00287 0.00439 0.00681 0.01112 Eigenvalues --- 0.01223 0.01456 0.01519 0.01692 0.01820 Eigenvalues --- 0.02151 0.02240 0.02478 0.02556 0.02785 Eigenvalues --- 0.02982 0.03253 0.03898 0.04168 0.04999 Eigenvalues --- 0.05821 0.07007 0.07550 0.07586 0.08430 Eigenvalues --- 0.08910 0.10363 0.11832 0.23894 0.27159 Eigenvalues --- 0.29399 0.29749 0.32910 0.34160 0.39071 Eigenvalues --- 0.39246 0.39675 0.39996 0.40034 0.46300 Eigenvalues --- 0.50742 0.64377 Eigenvectors required to have negative eigenvalues: R5 R9 D65 R13 R6 1 0.39961 0.36562 0.20989 0.20562 0.20004 D47 D7 D1 R14 D67 1 -0.19694 -0.18466 0.18306 0.16393 0.14522 RFO step: Lambda0=2.358186989D-05 Lambda=-1.82630008D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00794251 RMS(Int)= 0.00006336 Iteration 2 RMS(Cart)= 0.00005281 RMS(Int)= 0.00002931 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60201 -0.00001 0.00000 -0.00138 -0.00137 2.60065 R2 2.02343 -0.00006 0.00000 -0.00010 -0.00009 2.02334 R3 2.02888 0.00010 0.00000 0.00025 0.00025 2.02912 R4 5.35773 -0.00064 0.00000 -0.01825 -0.01828 5.33945 R5 4.16820 -0.00029 0.00000 0.01069 0.01070 4.17891 R6 4.47631 0.00023 0.00000 0.03403 0.03401 4.51032 R7 2.02956 -0.00013 0.00000 -0.00057 -0.00055 2.02901 R8 2.02670 -0.00076 0.00000 -0.00356 -0.00352 2.02318 R9 4.17146 -0.00047 0.00000 -0.00201 -0.00201 4.16945 R10 5.33976 0.00005 0.00000 -0.00460 -0.00463 5.33513 R11 4.51106 -0.00014 0.00000 -0.00985 -0.00983 4.50123 R12 5.53014 -0.00044 0.00000 -0.04674 -0.04675 5.48340 R13 4.70688 0.00002 0.00000 -0.00878 -0.00879 4.69810 R14 4.65806 -0.00008 0.00000 0.01555 0.01552 4.67358 R15 4.72195 -0.00057 0.00000 -0.03274 -0.03276 4.68919 R16 5.51574 0.00006 0.00000 -0.04185 -0.04181 5.47393 R17 2.58937 0.00030 0.00000 0.00066 0.00062 2.58999 R18 2.03023 -0.00005 0.00000 -0.00005 -0.00005 2.03018 R19 2.02355 0.00002 0.00000 0.00050 0.00049 2.02403 R20 2.63809 -0.00243 0.00000 -0.00312 -0.00314 2.63495 R21 2.03050 0.00002 0.00000 -0.00001 -0.00001 2.03049 R22 2.59463 -0.00112 0.00000 -0.00550 -0.00544 2.58919 R23 2.03061 -0.00016 0.00000 -0.00007 -0.00007 2.03054 R24 2.02616 -0.00090 0.00000 -0.00262 -0.00257 2.02360 R25 2.03016 0.00009 0.00000 -0.00007 -0.00007 2.03009 A1 2.09392 0.00000 0.00000 0.00052 0.00049 2.09441 A2 2.08596 0.00006 0.00000 0.00344 0.00340 2.08936 A3 1.57034 -0.00004 0.00000 0.00230 0.00229 1.57262 A4 1.90354 -0.00028 0.00000 0.00094 0.00091 1.90445 A5 1.72241 -0.00026 0.00000 -0.00077 -0.00077 1.72164 A6 2.01043 -0.00005 0.00000 -0.00082 -0.00080 2.00963 A7 2.06487 -0.00002 0.00000 -0.01254 -0.01258 2.05229 A8 2.07614 -0.00007 0.00000 0.00511 0.00509 2.08123 A9 1.58886 0.00009 0.00000 0.00200 0.00204 1.59090 A10 1.30040 0.00033 0.00000 0.00887 0.00888 1.30928 A11 0.82639 -0.00035 0.00000 -0.00138 -0.00140 0.82499 A12 2.09022 -0.00012 0.00000 0.00016 0.00015 2.09038 A13 2.09063 0.00011 0.00000 0.00237 0.00228 2.09291 A14 1.90952 -0.00042 0.00000 -0.00334 -0.00335 1.90617 A15 1.57800 -0.00041 0.00000 -0.00261 -0.00260 1.57540 A16 1.72522 -0.00038 0.00000 -0.00402 -0.00402 1.72120 A17 2.00711 0.00006 0.00000 0.00222 0.00225 2.00935 A18 2.07120 0.00026 0.00000 0.01091 0.01089 2.08210 A19 1.30048 0.00014 0.00000 0.01015 0.01015 1.31063 A20 2.06819 0.00014 0.00000 -0.01441 -0.01443 2.05376 A21 0.82440 0.00007 0.00000 0.00198 0.00198 0.82638 A22 1.80548 -0.00018 0.00000 0.00256 0.00255 1.80803 A23 0.74653 -0.00010 0.00000 0.00137 0.00133 0.74785 A24 2.22236 0.00011 0.00000 -0.00296 -0.00298 2.21938 A25 1.58474 -0.00008 0.00000 0.00123 0.00124 1.58598 A26 1.23494 0.00009 0.00000 -0.00138 -0.00137 1.23357 A27 1.52709 -0.00012 0.00000 0.00315 0.00315 1.53025 A28 1.93405 0.00002 0.00000 -0.00093 -0.00096 1.93309 A29 2.09321 -0.00005 0.00000 -0.00129 -0.00129 2.09191 A30 2.10679 0.00002 0.00000 0.00262 0.00262 2.10941 A31 2.00059 -0.00001 0.00000 0.00029 0.00029 2.00087 A32 1.57045 0.00015 0.00000 -0.00259 -0.00260 1.56785 A33 2.11486 -0.00008 0.00000 -0.00057 -0.00058 2.11428 A34 1.75427 0.00013 0.00000 -0.00159 -0.00160 1.75267 A35 1.74125 0.00007 0.00000 -0.00214 -0.00211 1.73914 A36 2.12232 -0.00012 0.00000 -0.00193 -0.00196 2.12036 A37 2.07489 0.00006 0.00000 0.00112 0.00113 2.07601 A38 2.06314 0.00007 0.00000 0.00035 0.00037 2.06351 A39 1.56439 0.00030 0.00000 0.00290 0.00292 1.56731 A40 2.12782 -0.00032 0.00000 -0.01558 -0.01562 2.11220 A41 1.74806 0.00029 0.00000 0.00542 0.00544 1.75350 A42 1.75584 -0.00034 0.00000 -0.01835 -0.01837 1.73747 A43 2.12010 0.00006 0.00000 0.00097 0.00089 2.12099 A44 2.06145 0.00006 0.00000 0.00220 0.00218 2.06363 A45 2.07809 -0.00009 0.00000 -0.00306 -0.00296 2.07513 A46 1.81633 -0.00052 0.00000 -0.01024 -0.01023 1.80611 A47 1.91642 0.00045 0.00000 0.01576 0.01573 1.93216 A48 1.53463 -0.00039 0.00000 -0.00756 -0.00749 1.52714 A49 2.11090 -0.00010 0.00000 -0.00201 -0.00199 2.10891 A50 2.08769 0.00015 0.00000 0.00568 0.00559 2.09328 A51 2.00091 -0.00010 0.00000 0.00042 0.00045 2.00136 D1 2.67042 -0.00004 0.00000 0.00321 0.00320 2.67362 D2 0.00629 -0.00017 0.00000 -0.00854 -0.00855 -0.00227 D3 -1.82606 -0.00010 0.00000 0.01319 0.01317 -1.81290 D4 -1.45143 -0.00006 0.00000 0.01473 0.01472 -1.43671 D5 -2.26615 -0.00010 0.00000 0.01270 0.01269 -2.25346 D6 -0.00013 -0.00006 0.00000 -0.00406 -0.00406 -0.00419 D7 -2.66426 -0.00019 0.00000 -0.01581 -0.01581 -2.68007 D8 1.78657 -0.00011 0.00000 0.00592 0.00591 1.79249 D9 2.16121 -0.00007 0.00000 0.00747 0.00746 2.16867 D10 1.34649 -0.00011 0.00000 0.00543 0.00543 1.35192 D11 -2.16055 0.00004 0.00000 -0.01311 -0.01310 -2.17365 D12 1.45850 -0.00009 0.00000 -0.02486 -0.02486 1.43365 D13 -0.37385 -0.00002 0.00000 -0.00314 -0.00313 -0.37698 D14 0.00079 0.00002 0.00000 -0.00159 -0.00158 -0.00080 D15 -0.81393 -0.00002 0.00000 -0.00362 -0.00362 -0.81755 D16 -1.79030 -0.00001 0.00000 -0.00882 -0.00884 -1.79914 D17 1.82875 -0.00015 0.00000 -0.02057 -0.02060 1.80816 D18 -0.00360 -0.00007 0.00000 0.00116 0.00113 -0.00247 D19 0.37104 -0.00003 0.00000 0.00270 0.00267 0.37372 D20 -0.44368 -0.00007 0.00000 0.00067 0.00064 -0.44304 D21 -1.34500 -0.00030 0.00000 -0.01392 -0.01395 -1.35895 D22 2.27405 -0.00043 0.00000 -0.02567 -0.02570 2.24836 D23 0.44170 -0.00035 0.00000 -0.00395 -0.00398 0.43773 D24 0.81634 -0.00031 0.00000 -0.00240 -0.00243 0.81391 D25 0.00162 -0.00035 0.00000 -0.00443 -0.00446 -0.00284 D26 -0.00160 -0.00004 0.00000 0.00321 0.00321 0.00161 D27 -2.15613 -0.00021 0.00000 0.00461 0.00459 -2.15154 D28 -2.17016 -0.00006 0.00000 -0.00439 -0.00439 -2.17455 D29 1.95850 -0.00023 0.00000 -0.00299 -0.00301 1.95549 D30 -1.77965 0.00021 0.00000 0.00618 0.00616 -1.77350 D31 2.34901 0.00004 0.00000 0.00757 0.00754 2.35654 D32 -3.05507 -0.00027 0.00000 -0.00467 -0.00475 -3.05982 D33 1.10156 -0.00031 0.00000 -0.00946 -0.00951 1.09204 D34 3.06214 -0.00005 0.00000 0.00194 0.00195 3.06409 D35 -0.00160 -0.00004 0.00000 0.00323 0.00322 0.00161 D36 2.15426 0.00012 0.00000 0.00156 0.00156 2.15582 D37 2.17534 -0.00036 0.00000 0.00590 0.00590 2.18125 D38 -1.95197 -0.00020 0.00000 0.00423 0.00424 -1.94773 D39 1.77346 -0.00019 0.00000 -0.00020 -0.00022 1.77325 D40 -2.35385 -0.00003 0.00000 -0.00187 -0.00188 -2.35573 D41 1.03539 -0.00027 0.00000 -0.00137 -0.00131 1.03408 D42 1.93255 0.00002 0.00000 0.00728 0.00722 1.93976 D43 -0.95312 -0.00015 0.00000 -0.00301 -0.00301 -0.95613 D44 1.95637 -0.00014 0.00000 -0.00527 -0.00527 1.95110 D45 -3.00119 -0.00007 0.00000 -0.00044 -0.00044 -3.00163 D46 -0.09170 -0.00005 0.00000 -0.00270 -0.00270 -0.09440 D47 0.58859 0.00005 0.00000 -0.00466 -0.00466 0.58393 D48 -2.78511 0.00006 0.00000 -0.00691 -0.00692 -2.79203 D49 0.00078 0.00002 0.00000 -0.00157 -0.00156 -0.00079 D50 0.32655 0.00007 0.00000 0.00021 0.00020 0.32675 D51 -0.69789 -0.00025 0.00000 -0.01762 -0.01765 -0.71554 D52 2.21004 -0.00014 0.00000 -0.01747 -0.01751 2.19254 D53 -0.32704 0.00018 0.00000 -0.00272 -0.00266 -0.32969 D54 -0.00127 0.00022 0.00000 -0.00094 -0.00089 -0.00216 D55 -1.02570 -0.00009 0.00000 -0.01877 -0.01874 -1.04445 D56 1.88223 0.00001 0.00000 -0.01862 -0.01860 1.86363 D57 0.71338 0.00000 0.00000 -0.00144 -0.00143 0.71195 D58 1.03915 0.00005 0.00000 0.00034 0.00034 1.03948 D59 0.01471 -0.00027 0.00000 -0.01750 -0.01752 -0.00281 D60 2.92264 -0.00016 0.00000 -0.01735 -0.01737 2.90527 D61 -2.19762 -0.00001 0.00000 0.00069 0.00072 -2.19690 D62 -1.87185 0.00003 0.00000 0.00247 0.00248 -1.86937 D63 -2.89628 -0.00028 0.00000 -0.01536 -0.01537 -2.91166 D64 0.01165 -0.00018 0.00000 -0.01521 -0.01523 -0.00358 D65 -0.59081 -0.00011 0.00000 0.00843 0.00840 -0.58241 D66 3.00168 0.00004 0.00000 -0.00214 -0.00220 2.99948 D67 2.78661 -0.00024 0.00000 0.00759 0.00758 2.79419 D68 0.09592 -0.00009 0.00000 -0.00298 -0.00302 0.09290 Item Value Threshold Converged? Maximum Force 0.002426 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.051581 0.001800 NO RMS Displacement 0.007946 0.001200 NO Predicted change in Energy=-8.080889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.804198 -0.558929 -2.007115 2 6 0 1.783316 0.816328 -2.053659 3 1 0 2.679537 -1.091870 -2.317218 4 1 0 0.884653 -1.108045 -2.083809 5 1 0 0.848604 1.331670 -2.170200 6 1 0 2.643855 1.352032 -2.398218 7 6 0 2.020457 1.615722 -0.010906 8 6 0 3.125544 0.933677 0.427325 9 1 0 2.072129 2.678389 -0.160057 10 1 0 1.034567 1.237302 0.168017 11 6 0 3.149776 -0.459639 0.475442 12 1 0 4.055294 1.462086 0.531620 13 6 0 2.069180 -1.208657 0.089990 14 1 0 4.097591 -0.947219 0.611457 15 1 0 1.071222 -0.852735 0.245225 16 1 0 2.157361 -2.276473 0.012125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376203 0.000000 3 H 1.070705 2.124593 0.000000 4 H 1.073766 2.124081 1.810069 0.000000 5 H 2.124645 1.073706 3.040965 2.441510 0.000000 6 H 2.123619 1.070620 2.445505 3.040662 1.809788 7 C 2.959852 2.206378 3.617252 3.606367 2.473151 8 C 3.146478 2.823229 3.440098 3.936497 3.477066 9 H 3.736795 2.671406 4.386016 4.409989 2.711336 10 H 2.924034 2.381950 3.782507 3.254820 2.347498 11 C 2.825514 3.145100 2.901688 3.478646 3.937461 12 H 3.949318 3.501793 4.065867 4.847578 4.195200 13 C 2.211382 2.962686 2.486126 2.477626 3.612689 14 H 3.502477 3.945734 3.257137 4.196820 4.846325 15 H 2.386757 2.928774 3.034794 2.350402 3.264270 16 H 2.674325 3.738020 2.664918 2.716238 4.415210 6 7 8 9 10 6 H 0.000000 7 C 2.481414 0.000000 8 C 2.896677 1.370565 0.000000 9 H 2.663730 1.074327 2.121019 0.000000 10 H 3.031260 1.071071 2.128758 1.805796 0.000000 11 C 3.434536 2.412264 1.394357 3.378224 2.729144 12 H 3.253955 2.111516 1.074491 2.427088 3.050824 13 C 3.616429 2.826600 2.412321 3.895081 2.656921 14 H 4.056853 3.357155 2.125218 4.224070 3.788257 15 H 3.784438 2.657053 2.728492 3.692547 2.091784 16 H 4.383205 3.894670 3.378584 4.958585 3.692097 11 12 13 14 15 11 C 0.000000 12 H 2.125123 0.000000 13 C 1.370142 3.357462 0.000000 14 H 1.074518 2.410999 2.110623 0.000000 15 H 2.127889 3.787494 1.070841 3.049913 0.000000 16 H 2.121423 4.224790 1.074276 2.427058 1.805841 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 1.528555 0.691971 -0.229725 2 6 0 1.530493 -0.684230 -0.230797 3 1 0 1.422893 1.227909 -1.150602 4 1 0 2.036685 1.224271 0.552218 5 1 0 2.043064 -1.217227 0.547682 6 1 0 1.424164 -1.217594 -1.152993 7 6 0 -0.421680 -1.413704 0.493766 8 6 0 -1.292080 -0.701153 -0.289256 9 1 0 -0.350602 -2.479714 0.380863 10 1 0 -0.116449 -1.044768 1.451844 11 6 0 -1.296306 0.693197 -0.290465 12 1 0 -1.828667 -1.211714 -1.067673 13 6 0 -0.433046 1.412874 0.493205 14 1 0 -1.833161 1.199277 -1.071655 15 1 0 -0.127395 1.046987 1.452060 16 1 0 -0.366146 2.478846 0.377890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440621 3.6242084 2.3534261 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5284391018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603205082 A.U. after 12 cycles Convg = 0.2799D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144961 -0.000084139 0.000263480 2 6 0.000305460 0.000068940 -0.000034507 3 1 0.000110730 0.000018876 0.000070717 4 1 -0.000010937 -0.000043451 0.000060923 5 1 -0.000081066 -0.000022975 0.000141795 6 1 0.000092240 0.000079289 -0.000173049 7 6 -0.000066981 -0.000218762 0.000180767 8 6 -0.000171785 -0.000300446 -0.000036777 9 1 -0.000106096 -0.000007201 -0.000168536 10 1 0.000239979 0.000042521 0.000141098 11 6 0.000089269 0.000188753 -0.000070962 12 1 -0.000070339 0.000084379 -0.000085970 13 6 -0.000129083 0.000203581 -0.000375436 14 1 -0.000037969 -0.000019046 0.000094273 15 1 0.000026545 0.000010862 0.000038786 16 1 -0.000045006 -0.000001184 -0.000046602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375436 RMS 0.000137051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221472 RMS 0.000054443 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02104 0.00293 0.00467 0.00925 0.01104 Eigenvalues --- 0.01208 0.01467 0.01555 0.01687 0.01822 Eigenvalues --- 0.02165 0.02232 0.02495 0.02585 0.02798 Eigenvalues --- 0.03017 0.03284 0.03930 0.04175 0.05003 Eigenvalues --- 0.05907 0.07029 0.07571 0.07601 0.08459 Eigenvalues --- 0.08937 0.10429 0.11897 0.24044 0.27362 Eigenvalues --- 0.29438 0.29794 0.32991 0.34143 0.39072 Eigenvalues --- 0.39247 0.39677 0.39997 0.40035 0.46411 Eigenvalues --- 0.50938 0.64387 Eigenvectors required to have negative eigenvalues: R5 R9 R13 R6 D65 1 0.39725 0.37103 0.23172 0.20962 0.20176 D47 D7 D1 R14 R11 1 -0.18830 -0.18446 0.18039 0.15422 0.14432 RFO step: Lambda0=2.170577286D-06 Lambda=-1.03904780D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217647 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60065 -0.00005 0.00000 -0.00088 -0.00087 2.59977 R2 2.02334 0.00006 0.00000 0.00010 0.00010 2.02344 R3 2.02912 0.00003 0.00000 -0.00003 -0.00003 2.02910 R4 5.33945 -0.00005 0.00000 0.00024 0.00025 5.33969 R5 4.17891 -0.00020 0.00000 0.00195 0.00195 4.18086 R6 4.51032 -0.00007 0.00000 0.00128 0.00128 4.51159 R7 2.02901 0.00004 0.00000 0.00027 0.00027 2.02928 R8 2.02318 0.00008 0.00000 0.00065 0.00065 2.02383 R9 4.16945 -0.00005 0.00000 0.00332 0.00333 4.17278 R10 5.33513 -0.00009 0.00000 -0.00441 -0.00442 5.33071 R11 4.50123 0.00002 0.00000 0.01124 0.01124 4.51247 R12 5.48340 -0.00001 0.00000 -0.00400 -0.00400 5.47939 R13 4.69810 -0.00007 0.00000 -0.00096 -0.00096 4.69714 R14 4.67358 -0.00002 0.00000 -0.00362 -0.00362 4.66996 R15 4.68919 0.00007 0.00000 0.00310 0.00310 4.69229 R16 5.47393 0.00002 0.00000 -0.00661 -0.00661 5.46732 R17 2.58999 -0.00014 0.00000 -0.00159 -0.00158 2.58841 R18 2.03018 0.00001 0.00000 -0.00006 -0.00006 2.03012 R19 2.02403 -0.00018 0.00000 -0.00100 -0.00099 2.02304 R20 2.63495 -0.00022 0.00000 0.00041 0.00041 2.63536 R21 2.03049 -0.00003 0.00000 -0.00005 -0.00005 2.03044 R22 2.58919 0.00004 0.00000 -0.00027 -0.00027 2.58892 R23 2.03054 -0.00001 0.00000 -0.00010 -0.00010 2.03044 R24 2.02360 -0.00004 0.00000 -0.00003 -0.00003 2.02357 R25 2.03009 0.00000 0.00000 -0.00002 -0.00002 2.03007 A1 2.09441 -0.00004 0.00000 -0.00002 -0.00002 2.09439 A2 2.08936 0.00003 0.00000 0.00104 0.00104 2.09040 A3 1.57262 -0.00003 0.00000 -0.00029 -0.00029 1.57233 A4 1.90445 -0.00004 0.00000 -0.00066 -0.00066 1.90379 A5 1.72164 -0.00005 0.00000 -0.00103 -0.00103 1.72061 A6 2.00963 0.00002 0.00000 0.00084 0.00083 2.01046 A7 2.05229 0.00006 0.00000 -0.00144 -0.00144 2.05085 A8 2.08123 -0.00002 0.00000 -0.00185 -0.00185 2.07937 A9 1.59090 -0.00003 0.00000 -0.00192 -0.00192 1.58897 A10 1.30928 -0.00001 0.00000 -0.00119 -0.00119 1.30809 A11 0.82499 0.00000 0.00000 -0.00022 -0.00022 0.82477 A12 2.09038 -0.00009 0.00000 -0.00058 -0.00058 2.08980 A13 2.09291 0.00006 0.00000 0.00134 0.00134 2.09425 A14 1.90617 -0.00005 0.00000 -0.00048 -0.00048 1.90568 A15 1.57540 0.00000 0.00000 0.00054 0.00054 1.57593 A16 1.72120 -0.00007 0.00000 -0.00176 -0.00176 1.71945 A17 2.00935 0.00003 0.00000 0.00120 0.00119 2.01055 A18 2.08210 -0.00002 0.00000 -0.00315 -0.00315 2.07895 A19 1.31063 0.00003 0.00000 -0.00181 -0.00181 1.30882 A20 2.05376 0.00001 0.00000 -0.00102 -0.00102 2.05274 A21 0.82638 -0.00007 0.00000 -0.00095 -0.00095 0.82543 A22 1.80803 -0.00010 0.00000 -0.00502 -0.00501 1.80301 A23 0.74785 0.00003 0.00000 0.00051 0.00051 0.74836 A24 2.21938 0.00003 0.00000 -0.00262 -0.00262 2.21676 A25 1.58598 -0.00010 0.00000 -0.00532 -0.00532 1.58066 A26 1.23357 0.00007 0.00000 0.00493 0.00493 1.23850 A27 1.53025 -0.00008 0.00000 -0.00386 -0.00385 1.52640 A28 1.93309 0.00009 0.00000 0.00480 0.00479 1.93788 A29 2.09191 0.00007 0.00000 0.00295 0.00294 2.09485 A30 2.10941 -0.00007 0.00000 -0.00173 -0.00173 2.10768 A31 2.00087 -0.00001 0.00000 0.00028 0.00028 2.00115 A32 1.56785 0.00002 0.00000 0.00124 0.00124 1.56909 A33 2.11428 -0.00005 0.00000 -0.00537 -0.00538 2.10890 A34 1.75267 0.00003 0.00000 0.00192 0.00193 1.75459 A35 1.73914 -0.00007 0.00000 -0.00594 -0.00594 1.73320 A36 2.12036 -0.00001 0.00000 -0.00005 -0.00005 2.12030 A37 2.07601 -0.00004 0.00000 -0.00110 -0.00109 2.07492 A38 2.06351 0.00005 0.00000 0.00112 0.00112 2.06463 A39 1.56731 0.00001 0.00000 -0.00148 -0.00148 1.56583 A40 2.11220 0.00000 0.00000 0.00016 0.00016 2.11236 A41 1.75350 0.00002 0.00000 -0.00131 -0.00131 1.75219 A42 1.73747 -0.00001 0.00000 -0.00005 -0.00005 1.73742 A43 2.12099 -0.00008 0.00000 -0.00135 -0.00135 2.11964 A44 2.06363 0.00004 0.00000 0.00065 0.00065 2.06428 A45 2.07513 0.00004 0.00000 0.00067 0.00067 2.07580 A46 1.80611 -0.00006 0.00000 -0.00077 -0.00077 1.80534 A47 1.93216 0.00009 0.00000 0.00011 0.00011 1.93227 A48 1.52714 -0.00005 0.00000 -0.00006 -0.00006 1.52709 A49 2.10891 -0.00002 0.00000 -0.00024 -0.00024 2.10866 A50 2.09328 0.00000 0.00000 0.00099 0.00099 2.09427 A51 2.00136 -0.00001 0.00000 -0.00009 -0.00009 2.00127 D1 2.67362 0.00005 0.00000 0.00647 0.00647 2.68008 D2 -0.00227 0.00003 0.00000 0.00141 0.00141 -0.00086 D3 -1.81290 -0.00002 0.00000 0.00121 0.00121 -1.81169 D4 -1.43671 -0.00002 0.00000 0.00277 0.00277 -1.43394 D5 -2.25346 0.00005 0.00000 0.00339 0.00340 -2.25007 D6 -0.00419 0.00002 0.00000 0.00173 0.00173 -0.00245 D7 -2.68007 0.00000 0.00000 -0.00332 -0.00332 -2.68339 D8 1.79249 -0.00005 0.00000 -0.00353 -0.00352 1.78896 D9 2.16867 -0.00005 0.00000 -0.00196 -0.00196 2.16671 D10 1.35192 0.00001 0.00000 -0.00134 -0.00134 1.35058 D11 -2.17365 0.00005 0.00000 0.00378 0.00378 -2.16987 D12 1.43365 0.00003 0.00000 -0.00127 -0.00127 1.43237 D13 -0.37698 -0.00002 0.00000 -0.00148 -0.00148 -0.37846 D14 -0.00080 -0.00002 0.00000 0.00009 0.00009 -0.00071 D15 -0.81755 0.00004 0.00000 0.00071 0.00071 -0.81684 D16 -1.79914 0.00006 0.00000 0.00407 0.00407 -1.79507 D17 1.80816 0.00004 0.00000 -0.00098 -0.00098 1.80718 D18 -0.00247 -0.00001 0.00000 -0.00119 -0.00118 -0.00365 D19 0.37372 0.00000 0.00000 0.00038 0.00038 0.37409 D20 -0.44304 0.00006 0.00000 0.00100 0.00100 -0.44203 D21 -1.35895 0.00005 0.00000 0.00364 0.00364 -1.35531 D22 2.24836 0.00003 0.00000 -0.00141 -0.00141 2.24694 D23 0.43773 -0.00002 0.00000 -0.00162 -0.00161 0.43611 D24 0.81391 -0.00001 0.00000 -0.00005 -0.00005 0.81386 D25 -0.00284 0.00005 0.00000 0.00057 0.00057 -0.00227 D26 0.00161 0.00004 0.00000 -0.00018 -0.00018 0.00143 D27 -2.15154 -0.00002 0.00000 0.00002 0.00002 -2.15152 D28 -2.17455 0.00003 0.00000 -0.00052 -0.00051 -2.17506 D29 1.95549 -0.00003 0.00000 -0.00031 -0.00031 1.95517 D30 -1.77350 0.00008 0.00000 0.00092 0.00092 -1.77257 D31 2.35654 0.00002 0.00000 0.00112 0.00112 2.35766 D32 -3.05982 -0.00004 0.00000 -0.00141 -0.00141 -3.06123 D33 1.09204 -0.00005 0.00000 -0.00157 -0.00157 1.09048 D34 3.06409 0.00012 0.00000 0.00353 0.00354 3.06763 D35 0.00161 0.00004 0.00000 -0.00018 -0.00018 0.00144 D36 2.15582 0.00009 0.00000 -0.00003 -0.00003 2.15579 D37 2.18125 -0.00008 0.00000 -0.00176 -0.00176 2.17949 D38 -1.94773 -0.00002 0.00000 -0.00161 -0.00161 -1.94934 D39 1.77325 -0.00005 0.00000 -0.00292 -0.00292 1.77033 D40 -2.35573 0.00001 0.00000 -0.00277 -0.00277 -2.35850 D41 1.03408 -0.00010 0.00000 -0.00052 -0.00052 1.03357 D42 1.93976 0.00001 0.00000 0.00089 0.00089 1.94066 D43 -0.95613 -0.00003 0.00000 -0.00646 -0.00646 -0.96259 D44 1.95110 -0.00002 0.00000 -0.00645 -0.00645 1.94465 D45 -3.00163 0.00002 0.00000 0.00152 0.00153 -3.00011 D46 -0.09440 0.00003 0.00000 0.00153 0.00154 -0.09286 D47 0.58393 0.00003 0.00000 -0.00245 -0.00244 0.58148 D48 -2.79203 0.00004 0.00000 -0.00243 -0.00243 -2.79446 D49 -0.00079 -0.00002 0.00000 0.00009 0.00009 -0.00070 D50 0.32675 -0.00001 0.00000 0.00018 0.00018 0.32693 D51 -0.71554 0.00000 0.00000 -0.00039 -0.00039 -0.71593 D52 2.19254 0.00001 0.00000 -0.00045 -0.00045 2.19208 D53 -0.32969 -0.00003 0.00000 -0.00019 -0.00020 -0.32989 D54 -0.00216 -0.00002 0.00000 -0.00010 -0.00010 -0.00226 D55 -1.04445 -0.00001 0.00000 -0.00067 -0.00067 -1.04512 D56 1.86363 0.00000 0.00000 -0.00073 -0.00074 1.86289 D57 0.71195 0.00001 0.00000 0.00501 0.00501 0.71696 D58 1.03948 0.00002 0.00000 0.00511 0.00511 1.04459 D59 -0.00281 0.00003 0.00000 0.00453 0.00453 0.00173 D60 2.90527 0.00004 0.00000 0.00447 0.00447 2.90974 D61 -2.19690 0.00001 0.00000 0.00528 0.00528 -2.19162 D62 -1.86937 0.00002 0.00000 0.00538 0.00538 -1.86399 D63 -2.91166 0.00003 0.00000 0.00480 0.00481 -2.90685 D64 -0.00358 0.00004 0.00000 0.00474 0.00474 0.00116 D65 -0.58241 -0.00006 0.00000 0.00072 0.00072 -0.58169 D66 2.99948 0.00001 0.00000 -0.00098 -0.00098 2.99850 D67 2.79419 -0.00007 0.00000 0.00079 0.00079 2.79499 D68 0.09290 0.00000 0.00000 -0.00091 -0.00091 0.09198 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.013977 0.001800 NO RMS Displacement 0.002178 0.001200 NO Predicted change in Energy=-4.108581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.805285 -0.558433 -2.008215 2 6 0 1.785403 0.816389 -2.054343 3 1 0 2.681350 -1.091811 -2.315685 4 1 0 0.885779 -1.107769 -2.083595 5 1 0 0.850325 1.332058 -2.167773 6 1 0 2.646511 1.353046 -2.397059 7 6 0 2.019163 1.614613 -0.008843 8 6 0 3.125420 0.933463 0.425190 9 1 0 2.067686 2.676826 -0.162008 10 1 0 1.035307 1.234192 0.173852 11 6 0 3.149608 -0.460004 0.475204 12 1 0 4.055150 1.462861 0.524224 13 6 0 2.068203 -1.207883 0.090324 14 1 0 4.097040 -0.948031 0.611869 15 1 0 1.070808 -0.850031 0.244638 16 1 0 2.154248 -2.275846 0.012237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375740 0.000000 3 H 1.070757 2.124206 0.000000 4 H 1.073752 2.124280 1.810579 0.000000 5 H 2.123998 1.073849 3.041327 2.441536 0.000000 6 H 2.124291 1.070963 2.446459 3.042046 1.810883 7 C 2.960635 2.208138 3.617283 3.605623 2.471234 8 C 3.144832 2.820892 3.436761 3.934034 3.472520 9 H 3.734198 2.668677 4.383780 4.405968 2.704342 10 H 2.927078 2.387897 3.783852 3.256256 2.350958 11 C 2.825644 3.144653 2.899570 3.477352 3.934911 12 H 3.944714 3.495523 4.059403 4.842909 4.187465 13 C 2.212414 2.962642 2.485619 2.476706 3.610198 14 H 3.502680 3.945317 3.255061 4.195621 4.844210 15 H 2.387432 2.927954 3.034396 2.349752 3.260345 16 H 2.674604 3.737475 2.664394 2.714025 4.412441 6 7 8 9 10 6 H 0.000000 7 C 2.483054 0.000000 8 C 2.893181 1.369728 0.000000 9 H 2.661369 1.074295 2.122008 0.000000 10 H 3.036394 1.070547 2.126542 1.805491 0.000000 11 C 3.433680 2.411689 1.394574 3.378801 2.726057 12 H 3.245030 2.110078 1.074461 2.427888 3.048688 13 C 3.616611 2.824663 2.411474 3.892895 2.652844 14 H 4.056185 3.357082 2.125773 4.225724 3.785256 15 H 3.783510 2.652941 2.726697 3.687525 2.085726 16 H 4.383593 3.892860 3.378367 4.956492 3.687616 11 12 13 14 15 11 C 0.000000 12 H 2.125987 0.000000 13 C 1.369997 3.356948 0.000000 14 H 1.074464 2.412848 2.110856 0.000000 15 H 2.127602 3.786018 1.070825 3.050007 0.000000 16 H 2.121876 4.225338 1.074265 2.428392 1.805769 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 1.528472 0.692813 -0.229562 2 6 0 1.530866 -0.682924 -0.231227 3 1 0 1.420586 1.229113 -1.150030 4 1 0 2.034146 1.225899 0.553417 5 1 0 2.040534 -1.215625 0.549556 6 1 0 1.424026 -1.217341 -1.153151 7 6 0 -0.422222 -1.412934 0.495688 8 6 0 -1.289322 -0.702253 -0.291221 9 1 0 -0.345028 -2.478605 0.383907 10 1 0 -0.122507 -1.041496 1.453955 11 6 0 -1.296490 0.692303 -0.291636 12 1 0 -1.820001 -1.214520 -1.072521 13 6 0 -0.434862 1.411701 0.493830 14 1 0 -1.833412 1.198290 -1.072767 15 1 0 -0.129345 1.044218 1.452101 16 1 0 -0.367650 2.477833 0.380299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443220 3.6248519 2.3555123 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5646009050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603206245 A.U. after 10 cycles Convg = 0.5143D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023977 0.000148527 0.000019665 2 6 -0.000146016 -0.000120509 -0.000158594 3 1 0.000002035 -0.000010476 -0.000006870 4 1 0.000007487 -0.000000371 -0.000000593 5 1 0.000078119 0.000013540 -0.000039692 6 1 -0.000158709 -0.000083852 -0.000042724 7 6 0.000110719 0.000058498 0.000106328 8 6 0.000180786 0.000228632 0.000246691 9 1 0.000085980 -0.000019235 0.000073930 10 1 -0.000251430 -0.000035919 -0.000153712 11 6 -0.000175916 -0.000133246 -0.000158995 12 1 0.000059100 -0.000063936 0.000043199 13 6 0.000141271 0.000068881 0.000166898 14 1 -0.000008032 -0.000009360 -0.000032766 15 1 0.000029394 -0.000035320 -0.000099099 16 1 0.000021235 -0.000005853 0.000036335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251430 RMS 0.000107165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163784 RMS 0.000041051 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02392 0.00306 0.00609 0.01030 0.01108 Eigenvalues --- 0.01217 0.01475 0.01660 0.01685 0.01845 Eigenvalues --- 0.02157 0.02201 0.02514 0.02613 0.02812 Eigenvalues --- 0.03002 0.03271 0.04049 0.04161 0.05000 Eigenvalues --- 0.06058 0.07041 0.07574 0.07602 0.08484 Eigenvalues --- 0.08974 0.10623 0.11903 0.24097 0.27444 Eigenvalues --- 0.29475 0.29822 0.33003 0.34168 0.39073 Eigenvalues --- 0.39249 0.39677 0.39999 0.40036 0.46456 Eigenvalues --- 0.50994 0.64398 Eigenvectors required to have negative eigenvalues: R5 R9 R13 D65 R6 1 0.38925 0.36829 0.20726 0.20181 0.19758 D1 D47 D7 R11 D67 1 0.19445 -0.18914 -0.18896 0.16892 0.14390 RFO step: Lambda0=4.894771678D-07 Lambda=-3.99030456D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119913 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59977 -0.00008 0.00000 0.00029 0.00029 2.60007 R2 2.02344 0.00001 0.00000 0.00020 0.00020 2.02363 R3 2.02910 -0.00001 0.00000 0.00001 0.00001 2.02911 R4 5.33969 -0.00001 0.00000 -0.00061 -0.00061 5.33908 R5 4.18086 0.00006 0.00000 -0.00205 -0.00205 4.17880 R6 4.51159 -0.00004 0.00000 -0.00225 -0.00225 4.50934 R7 2.02928 -0.00007 0.00000 -0.00016 -0.00016 2.02912 R8 2.02383 -0.00011 0.00000 -0.00053 -0.00053 2.02330 R9 4.17278 0.00007 0.00000 0.00043 0.00043 4.17321 R10 5.33071 0.00012 0.00000 0.00410 0.00410 5.33481 R11 4.51247 -0.00001 0.00000 -0.00444 -0.00445 4.50803 R12 5.47939 -0.00003 0.00000 0.00205 0.00205 5.48144 R13 4.69714 0.00002 0.00000 0.00100 0.00100 4.69814 R14 4.66996 0.00003 0.00000 0.00227 0.00227 4.67223 R15 4.69229 0.00001 0.00000 0.00067 0.00067 4.69296 R16 5.46732 0.00008 0.00000 0.00667 0.00667 5.47399 R17 2.58841 0.00003 0.00000 0.00049 0.00049 2.58890 R18 2.03012 -0.00003 0.00000 0.00001 0.00001 2.03014 R19 2.02304 0.00016 0.00000 0.00048 0.00049 2.02353 R20 2.63536 0.00006 0.00000 -0.00032 -0.00032 2.63504 R21 2.03044 0.00002 0.00000 0.00001 0.00001 2.03045 R22 2.58892 -0.00015 0.00000 0.00002 0.00002 2.58894 R23 2.03044 -0.00001 0.00000 0.00002 0.00002 2.03047 R24 2.02357 -0.00001 0.00000 -0.00006 -0.00007 2.02350 R25 2.03007 0.00000 0.00000 0.00003 0.00003 2.03010 A1 2.09439 0.00001 0.00000 -0.00016 -0.00016 2.09423 A2 2.09040 -0.00001 0.00000 -0.00025 -0.00025 2.09015 A3 1.57233 0.00004 0.00000 0.00084 0.00084 1.57317 A4 1.90379 0.00002 0.00000 0.00062 0.00062 1.90441 A5 1.72061 0.00003 0.00000 0.00027 0.00027 1.72088 A6 2.01046 0.00000 0.00000 -0.00033 -0.00033 2.01013 A7 2.05085 -0.00003 0.00000 0.00172 0.00172 2.05258 A8 2.07937 -0.00002 0.00000 -0.00050 -0.00050 2.07887 A9 1.58897 0.00002 0.00000 -0.00054 -0.00054 1.58844 A10 1.30809 0.00000 0.00000 -0.00058 -0.00058 1.30751 A11 0.82477 -0.00001 0.00000 0.00026 0.00026 0.82503 A12 2.08980 0.00006 0.00000 0.00022 0.00022 2.09002 A13 2.09425 -0.00002 0.00000 -0.00034 -0.00034 2.09391 A14 1.90568 -0.00001 0.00000 -0.00035 -0.00035 1.90533 A15 1.57593 -0.00001 0.00000 -0.00096 -0.00096 1.57497 A16 1.71945 0.00002 0.00000 0.00081 0.00081 1.72025 A17 2.01055 -0.00004 0.00000 -0.00033 -0.00033 2.01022 A18 2.07895 -0.00001 0.00000 0.00043 0.00043 2.07938 A19 1.30882 -0.00004 0.00000 -0.00031 -0.00031 1.30852 A20 2.05274 0.00002 0.00000 0.00046 0.00046 2.05320 A21 0.82543 0.00005 0.00000 0.00015 0.00015 0.82557 A22 1.80301 0.00004 0.00000 0.00173 0.00173 1.80475 A23 0.74836 -0.00005 0.00000 -0.00046 -0.00046 0.74790 A24 2.21676 0.00000 0.00000 0.00129 0.00129 2.21805 A25 1.58066 0.00006 0.00000 0.00251 0.00251 1.58316 A26 1.23850 -0.00008 0.00000 -0.00335 -0.00335 1.23515 A27 1.52640 0.00004 0.00000 0.00097 0.00098 1.52738 A28 1.93788 -0.00011 0.00000 -0.00317 -0.00317 1.93471 A29 2.09485 -0.00008 0.00000 -0.00118 -0.00118 2.09367 A30 2.10768 0.00011 0.00000 0.00100 0.00101 2.10868 A31 2.00115 -0.00001 0.00000 -0.00016 -0.00016 2.00100 A32 1.56909 -0.00004 0.00000 -0.00084 -0.00084 1.56825 A33 2.10890 0.00004 0.00000 0.00241 0.00241 2.11131 A34 1.75459 -0.00005 0.00000 -0.00088 -0.00088 1.75371 A35 1.73320 0.00007 0.00000 0.00291 0.00291 1.73611 A36 2.12030 -0.00004 0.00000 -0.00024 -0.00024 2.12006 A37 2.07492 0.00005 0.00000 0.00046 0.00046 2.07539 A38 2.06463 -0.00002 0.00000 -0.00024 -0.00024 2.06439 A39 1.56583 0.00002 0.00000 0.00096 0.00096 1.56679 A40 2.11236 -0.00001 0.00000 0.00043 0.00043 2.11279 A41 1.75219 0.00001 0.00000 0.00051 0.00051 1.75271 A42 1.73742 -0.00001 0.00000 0.00051 0.00051 1.73793 A43 2.11964 0.00004 0.00000 0.00063 0.00063 2.12027 A44 2.06428 -0.00002 0.00000 -0.00021 -0.00022 2.06407 A45 2.07580 -0.00002 0.00000 -0.00027 -0.00027 2.07553 A46 1.80534 0.00002 0.00000 0.00035 0.00035 1.80569 A47 1.93227 -0.00005 0.00000 -0.00030 -0.00030 1.93197 A48 1.52709 0.00001 0.00000 0.00035 0.00035 1.52744 A49 2.10866 0.00005 0.00000 0.00030 0.00030 2.10896 A50 2.09427 -0.00003 0.00000 -0.00053 -0.00053 2.09374 A51 2.00127 -0.00002 0.00000 -0.00006 -0.00006 2.00121 D1 2.68008 -0.00001 0.00000 -0.00158 -0.00158 2.67850 D2 -0.00086 -0.00001 0.00000 -0.00040 -0.00040 -0.00125 D3 -1.81169 0.00001 0.00000 -0.00035 -0.00035 -1.81204 D4 -1.43394 0.00000 0.00000 -0.00163 -0.00163 -1.43557 D5 -2.25007 -0.00005 0.00000 -0.00148 -0.00148 -2.25155 D6 -0.00245 0.00000 0.00000 0.00031 0.00032 -0.00214 D7 -2.68339 0.00000 0.00000 0.00150 0.00149 -2.68190 D8 1.78896 0.00002 0.00000 0.00154 0.00154 1.79050 D9 2.16671 0.00001 0.00000 0.00026 0.00026 2.16697 D10 1.35058 -0.00004 0.00000 0.00041 0.00041 1.35100 D11 -2.16987 0.00000 0.00000 0.00044 0.00044 -2.16943 D12 1.43237 0.00000 0.00000 0.00162 0.00162 1.43400 D13 -0.37846 0.00002 0.00000 0.00166 0.00166 -0.37679 D14 -0.00071 0.00001 0.00000 0.00039 0.00039 -0.00032 D15 -0.81684 -0.00004 0.00000 0.00054 0.00054 -0.81630 D16 -1.79507 -0.00003 0.00000 0.00069 0.00069 -1.79438 D17 1.80718 -0.00002 0.00000 0.00187 0.00187 1.80905 D18 -0.00365 0.00000 0.00000 0.00192 0.00192 -0.00174 D19 0.37409 -0.00001 0.00000 0.00064 0.00064 0.37473 D20 -0.44203 -0.00006 0.00000 0.00079 0.00079 -0.44124 D21 -1.35531 -0.00001 0.00000 0.00084 0.00084 -1.35446 D22 2.24694 -0.00001 0.00000 0.00202 0.00202 2.24897 D23 0.43611 0.00001 0.00000 0.00207 0.00207 0.43818 D24 0.81386 0.00000 0.00000 0.00079 0.00079 0.81465 D25 -0.00227 -0.00005 0.00000 0.00094 0.00094 -0.00133 D26 0.00143 -0.00002 0.00000 -0.00078 -0.00078 0.00065 D27 -2.15152 0.00000 0.00000 -0.00137 -0.00137 -2.15289 D28 -2.17506 -0.00002 0.00000 -0.00086 -0.00086 -2.17592 D29 1.95517 -0.00001 0.00000 -0.00145 -0.00145 1.95373 D30 -1.77257 -0.00003 0.00000 -0.00031 -0.00031 -1.77288 D31 2.35766 -0.00002 0.00000 -0.00090 -0.00090 2.35677 D32 -3.06123 0.00002 0.00000 -0.00058 -0.00058 -3.06181 D33 1.09048 0.00002 0.00000 -0.00023 -0.00024 1.09024 D34 3.06763 -0.00009 0.00000 -0.00265 -0.00265 3.06498 D35 0.00144 -0.00002 0.00000 -0.00078 -0.00078 0.00065 D36 2.15579 -0.00005 0.00000 -0.00074 -0.00074 2.15505 D37 2.17949 0.00005 0.00000 -0.00100 -0.00100 2.17849 D38 -1.94934 0.00001 0.00000 -0.00095 -0.00095 -1.95029 D39 1.77033 0.00001 0.00000 0.00120 0.00120 1.77153 D40 -2.35850 -0.00002 0.00000 0.00124 0.00125 -2.35725 D41 1.03357 0.00001 0.00000 -0.00093 -0.00093 1.03264 D42 1.94066 0.00001 0.00000 -0.00151 -0.00151 1.93914 D43 -0.96259 0.00001 0.00000 0.00386 0.00386 -0.95872 D44 1.94465 -0.00001 0.00000 0.00374 0.00374 1.94839 D45 -3.00011 0.00001 0.00000 -0.00018 -0.00018 -3.00029 D46 -0.09286 -0.00001 0.00000 -0.00031 -0.00031 -0.09317 D47 0.58148 -0.00002 0.00000 0.00073 0.00073 0.58221 D48 -2.79446 -0.00004 0.00000 0.00060 0.00060 -2.79386 D49 -0.00070 0.00001 0.00000 0.00038 0.00038 -0.00032 D50 0.32693 0.00002 0.00000 0.00060 0.00060 0.32753 D51 -0.71593 0.00000 0.00000 0.00075 0.00075 -0.71518 D52 2.19208 0.00000 0.00000 0.00144 0.00144 2.19352 D53 -0.32989 0.00004 0.00000 0.00097 0.00097 -0.32892 D54 -0.00226 0.00004 0.00000 0.00119 0.00119 -0.00106 D55 -1.04512 0.00002 0.00000 0.00134 0.00134 -1.04378 D56 1.86289 0.00003 0.00000 0.00204 0.00203 1.86493 D57 0.71696 -0.00002 0.00000 -0.00189 -0.00189 0.71507 D58 1.04459 -0.00001 0.00000 -0.00167 -0.00167 1.04292 D59 0.00173 -0.00003 0.00000 -0.00152 -0.00152 0.00021 D60 2.90974 -0.00003 0.00000 -0.00083 -0.00083 2.90891 D61 -2.19162 -0.00001 0.00000 -0.00186 -0.00186 -2.19348 D62 -1.86399 0.00000 0.00000 -0.00164 -0.00164 -1.86563 D63 -2.90685 -0.00002 0.00000 -0.00149 -0.00149 -2.90834 D64 0.00116 -0.00001 0.00000 -0.00080 -0.00080 0.00037 D65 -0.58169 0.00003 0.00000 -0.00005 -0.00005 -0.58174 D66 2.99850 0.00002 0.00000 0.00074 0.00074 2.99923 D67 2.79499 0.00003 0.00000 -0.00076 -0.00076 2.79423 D68 0.09198 0.00002 0.00000 0.00003 0.00003 0.09202 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.006522 0.001800 NO RMS Displacement 0.001199 0.001200 YES Predicted change in Energy=-1.750440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.805401 -0.558668 -2.007752 2 6 0 1.783947 0.816265 -2.054543 3 1 0 2.681584 -1.091165 -2.316769 4 1 0 0.886372 -1.108859 -2.082788 5 1 0 0.848427 1.330992 -2.167811 6 1 0 2.643869 1.353228 -2.398873 7 6 0 2.020275 1.615132 -0.009344 8 6 0 3.125827 0.933437 0.426444 9 1 0 2.070373 2.677471 -0.161172 10 1 0 1.035346 1.235789 0.171310 11 6 0 3.149452 -0.459906 0.475435 12 1 0 4.055676 1.462223 0.527675 13 6 0 2.068343 -1.207812 0.089732 14 1 0 4.096670 -0.948178 0.612792 15 1 0 1.070728 -0.850544 0.243737 16 1 0 2.154994 -2.275765 0.011946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375896 0.000000 3 H 1.070860 2.124336 0.000000 4 H 1.073758 2.124274 1.810483 0.000000 5 H 2.124202 1.073765 3.041299 2.441627 0.000000 6 H 2.123994 1.070682 2.446063 3.041476 1.810385 7 C 2.960610 2.208365 3.617400 3.606249 2.472436 8 C 3.145666 2.823060 3.438253 3.934765 3.474875 9 H 3.735327 2.670390 4.384381 4.408034 2.707907 10 H 2.925982 2.385544 3.783564 3.255844 2.348508 11 C 2.825322 3.145473 2.900654 3.476661 3.935579 12 H 3.946660 3.499409 4.061869 4.844530 4.191576 13 C 2.211327 2.962378 2.486146 2.475215 3.609740 14 H 3.502697 3.946723 3.256569 4.194995 4.845354 15 H 2.386239 2.927289 3.034625 2.348070 3.259460 16 H 2.673914 3.737472 2.665237 2.712744 4.412160 6 7 8 9 10 6 H 0.000000 7 C 2.483407 0.000000 8 C 2.896709 1.369987 0.000000 9 H 2.662672 1.074303 2.121539 0.000000 10 H 3.034300 1.070804 2.127586 1.805623 0.000000 11 C 3.435799 2.411604 1.394404 3.378286 2.727144 12 H 3.251117 2.110599 1.074468 2.427501 3.049698 13 C 3.617086 2.825091 2.411762 3.893377 2.654227 14 H 4.059215 3.356938 2.125498 4.224954 3.786334 15 H 3.783486 2.654288 2.727527 3.689191 2.087889 16 H 4.384134 3.893286 3.378358 4.956983 3.689176 11 12 13 14 15 11 C 0.000000 12 H 2.125688 0.000000 13 C 1.370010 3.357138 0.000000 14 H 1.074476 2.412252 2.110714 0.000000 15 H 2.127763 3.786743 1.070791 3.049928 0.000000 16 H 2.121582 4.225059 1.074282 2.427675 1.805717 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 1.528799 0.691335 -0.230037 2 6 0 1.530905 -0.684558 -0.230662 3 1 0 1.422466 1.226871 -1.151252 4 1 0 2.034901 1.224678 0.552499 5 1 0 2.040351 -1.216942 0.550366 6 1 0 1.425053 -1.219191 -1.152250 7 6 0 -0.423672 -1.412952 0.494560 8 6 0 -1.291473 -0.700646 -0.290555 9 1 0 -0.349666 -2.478767 0.381915 10 1 0 -0.120889 -1.043061 1.452749 11 6 0 -1.295866 0.693751 -0.290876 12 1 0 -1.825034 -1.211583 -1.070771 13 6 0 -0.432505 1.412125 0.493645 14 1 0 -1.833015 1.200656 -1.071272 15 1 0 -0.126644 1.044820 1.451836 16 1 0 -0.364648 2.478193 0.379730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450851 3.6238210 2.3544407 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5498434452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208165 A.U. after 10 cycles Convg = 0.3479D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016155 0.000049906 0.000005471 2 6 -0.000066960 -0.000170210 -0.000029111 3 1 -0.000027416 0.000029512 0.000067663 4 1 0.000003810 0.000000594 -0.000024305 5 1 0.000006929 0.000011812 0.000012056 6 1 0.000042283 0.000035507 -0.000095373 7 6 0.000005642 0.000044418 0.000106519 8 6 -0.000032408 0.000093192 0.000052114 9 1 0.000001383 -0.000006119 -0.000008359 10 1 0.000003409 -0.000003458 -0.000022656 11 6 -0.000029075 -0.000111695 -0.000040619 12 1 0.000007876 -0.000012680 0.000007956 13 6 0.000069788 0.000058786 0.000003437 14 1 -0.000009128 -0.000020271 -0.000020199 15 1 0.000015826 0.000002024 -0.000013856 16 1 -0.000008114 -0.000001317 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170210 RMS 0.000047396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078541 RMS 0.000015200 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02457 0.00287 0.00565 0.00974 0.01124 Eigenvalues --- 0.01234 0.01488 0.01611 0.01681 0.01814 Eigenvalues --- 0.02087 0.02183 0.02516 0.02615 0.02812 Eigenvalues --- 0.02927 0.03223 0.04073 0.04129 0.04998 Eigenvalues --- 0.06076 0.07041 0.07560 0.07599 0.08486 Eigenvalues --- 0.08972 0.10642 0.11903 0.24089 0.27448 Eigenvalues --- 0.29474 0.29825 0.32996 0.34163 0.39073 Eigenvalues --- 0.39248 0.39677 0.39998 0.40035 0.46414 Eigenvalues --- 0.50967 0.64342 Eigenvectors required to have negative eigenvalues: R9 R5 R13 D1 D65 1 0.38483 0.37421 0.21363 0.19972 0.19855 D47 R6 D7 R11 R15 1 -0.18848 0.18468 -0.17937 0.16727 0.16108 RFO step: Lambda0=7.566835927D-08 Lambda=-7.74300464D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073962 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60007 -0.00008 0.00000 -0.00005 -0.00005 2.60002 R2 2.02363 -0.00003 0.00000 -0.00019 -0.00019 2.02345 R3 2.02911 0.00000 0.00000 0.00000 0.00000 2.02911 R4 5.33908 -0.00001 0.00000 -0.00073 -0.00073 5.33836 R5 4.17880 0.00000 0.00000 -0.00258 -0.00258 4.17623 R6 4.50934 -0.00001 0.00000 -0.00118 -0.00118 4.50816 R7 2.02912 -0.00001 0.00000 0.00003 0.00003 2.02915 R8 2.02330 0.00005 0.00000 0.00038 0.00038 2.02368 R9 4.17321 0.00004 0.00000 0.00124 0.00124 4.17445 R10 5.33481 0.00002 0.00000 0.00201 0.00201 5.33682 R11 4.50803 0.00000 0.00000 -0.00113 -0.00113 4.50690 R12 5.48144 -0.00003 0.00000 -0.00061 -0.00061 5.48083 R13 4.69814 -0.00002 0.00000 -0.00132 -0.00132 4.69681 R14 4.67223 0.00001 0.00000 0.00123 0.00123 4.67346 R15 4.69296 0.00005 0.00000 0.00262 0.00262 4.69558 R16 5.47399 0.00003 0.00000 0.00484 0.00484 5.47883 R17 2.58890 -0.00001 0.00000 0.00000 0.00000 2.58890 R18 2.03014 0.00000 0.00000 -0.00002 -0.00002 2.03012 R19 2.02353 0.00000 0.00000 -0.00006 -0.00006 2.02347 R20 2.63504 0.00007 0.00000 0.00036 0.00036 2.63541 R21 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R22 2.58894 -0.00007 0.00000 0.00003 0.00003 2.58898 R23 2.03047 0.00000 0.00000 -0.00003 -0.00003 2.03044 R24 2.02350 -0.00001 0.00000 -0.00003 -0.00003 2.02347 R25 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 A1 2.09423 0.00000 0.00000 -0.00016 -0.00016 2.09407 A2 2.09015 -0.00001 0.00000 -0.00011 -0.00011 2.09004 A3 1.57317 0.00002 0.00000 0.00066 0.00066 1.57383 A4 1.90441 0.00000 0.00000 0.00025 0.00025 1.90466 A5 1.72088 0.00000 0.00000 -0.00041 -0.00041 1.72047 A6 2.01013 0.00001 0.00000 -0.00019 -0.00019 2.00994 A7 2.05258 0.00000 0.00000 0.00088 0.00088 2.05346 A8 2.07887 0.00000 0.00000 0.00026 0.00026 2.07913 A9 1.58844 0.00001 0.00000 0.00018 0.00018 1.58861 A10 1.30751 0.00001 0.00000 0.00061 0.00061 1.30812 A11 0.82503 -0.00001 0.00000 0.00006 0.00006 0.82509 A12 2.09002 0.00001 0.00000 0.00007 0.00007 2.09009 A13 2.09391 0.00001 0.00000 -0.00018 -0.00018 2.09373 A14 1.90533 0.00001 0.00000 -0.00023 -0.00023 1.90510 A15 1.57497 0.00001 0.00000 -0.00058 -0.00058 1.57439 A16 1.72025 0.00001 0.00000 0.00027 0.00027 1.72052 A17 2.01022 -0.00001 0.00000 -0.00013 -0.00013 2.01008 A18 2.07938 -0.00001 0.00000 -0.00030 -0.00030 2.07908 A19 1.30852 -0.00001 0.00000 -0.00043 -0.00043 1.30809 A20 2.05320 -0.00001 0.00000 0.00065 0.00065 2.05385 A21 0.82557 0.00000 0.00000 -0.00024 -0.00024 0.82534 A22 1.80475 0.00000 0.00000 0.00053 0.00053 1.80528 A23 0.74790 0.00000 0.00000 -0.00028 -0.00028 0.74763 A24 2.21805 -0.00001 0.00000 0.00024 0.00024 2.21829 A25 1.58316 0.00000 0.00000 0.00094 0.00094 1.58410 A26 1.23515 -0.00001 0.00000 -0.00148 -0.00148 1.23367 A27 1.52738 0.00000 0.00000 0.00023 0.00023 1.52761 A28 1.93471 -0.00001 0.00000 -0.00149 -0.00150 1.93322 A29 2.09367 0.00000 0.00000 0.00006 0.00006 2.09373 A30 2.10868 0.00000 0.00000 -0.00010 -0.00010 2.10858 A31 2.00100 0.00000 0.00000 0.00008 0.00008 2.00108 A32 1.56825 -0.00002 0.00000 -0.00047 -0.00046 1.56779 A33 2.11131 0.00001 0.00000 0.00127 0.00127 2.11258 A34 1.75371 -0.00001 0.00000 -0.00045 -0.00045 1.75326 A35 1.73611 0.00000 0.00000 0.00146 0.00146 1.73757 A36 2.12006 -0.00001 0.00000 0.00008 0.00008 2.12014 A37 2.07539 0.00001 0.00000 0.00023 0.00023 2.07561 A38 2.06439 0.00000 0.00000 -0.00024 -0.00024 2.06415 A39 1.56679 -0.00001 0.00000 0.00039 0.00039 1.56718 A40 2.11279 -0.00001 0.00000 -0.00033 -0.00033 2.11246 A41 1.75271 -0.00001 0.00000 0.00014 0.00014 1.75284 A42 1.73793 0.00000 0.00000 -0.00031 -0.00031 1.73762 A43 2.12027 -0.00001 0.00000 -0.00042 -0.00042 2.11984 A44 2.06407 0.00002 0.00000 0.00037 0.00037 2.06443 A45 2.07553 0.00000 0.00000 -0.00002 -0.00002 2.07551 A46 1.80569 -0.00001 0.00000 -0.00086 -0.00086 1.80483 A47 1.93197 -0.00001 0.00000 0.00081 0.00081 1.93278 A48 1.52744 0.00000 0.00000 -0.00040 -0.00040 1.52704 A49 2.10896 0.00001 0.00000 -0.00036 -0.00036 2.10860 A50 2.09374 -0.00001 0.00000 0.00029 0.00029 2.09403 A51 2.00121 0.00000 0.00000 -0.00019 -0.00019 2.00102 D1 2.67850 0.00000 0.00000 0.00052 0.00052 2.67902 D2 -0.00125 0.00000 0.00000 0.00115 0.00115 -0.00010 D3 -1.81204 0.00000 0.00000 0.00047 0.00047 -1.81157 D4 -1.43557 0.00000 0.00000 -0.00023 -0.00023 -1.43580 D5 -2.25155 0.00000 0.00000 0.00017 0.00017 -2.25137 D6 -0.00214 0.00001 0.00000 0.00171 0.00171 -0.00043 D7 -2.68190 0.00001 0.00000 0.00234 0.00234 -2.67956 D8 1.79050 0.00000 0.00000 0.00166 0.00166 1.79216 D9 2.16697 0.00000 0.00000 0.00096 0.00096 2.16793 D10 1.35100 0.00001 0.00000 0.00136 0.00136 1.35235 D11 -2.16943 0.00001 0.00000 0.00098 0.00098 -2.16845 D12 1.43400 0.00001 0.00000 0.00161 0.00161 1.43561 D13 -0.37679 0.00000 0.00000 0.00093 0.00093 -0.37586 D14 -0.00032 0.00000 0.00000 0.00024 0.00024 -0.00009 D15 -0.81630 0.00000 0.00000 0.00063 0.00063 -0.81566 D16 -1.79438 0.00000 0.00000 0.00137 0.00137 -1.79301 D17 1.80905 0.00000 0.00000 0.00200 0.00200 1.81105 D18 -0.00174 0.00000 0.00000 0.00132 0.00132 -0.00042 D19 0.37473 -0.00001 0.00000 0.00063 0.00063 0.37536 D20 -0.44124 0.00000 0.00000 0.00102 0.00102 -0.44022 D21 -1.35446 0.00000 0.00000 0.00124 0.00124 -1.35323 D22 2.24897 0.00000 0.00000 0.00187 0.00187 2.25083 D23 0.43818 -0.00001 0.00000 0.00119 0.00119 0.43936 D24 0.81465 -0.00001 0.00000 0.00049 0.00049 0.81514 D25 -0.00133 -0.00001 0.00000 0.00089 0.00089 -0.00044 D26 0.00065 0.00000 0.00000 -0.00048 -0.00048 0.00017 D27 -2.15289 -0.00001 0.00000 -0.00108 -0.00108 -2.15397 D28 -2.17592 0.00000 0.00000 -0.00089 -0.00089 -2.17681 D29 1.95373 -0.00001 0.00000 -0.00149 -0.00149 1.95223 D30 -1.77288 0.00001 0.00000 0.00071 0.00071 -1.77217 D31 2.35677 0.00000 0.00000 0.00011 0.00011 2.35688 D32 -3.06181 -0.00001 0.00000 -0.00151 -0.00151 -3.06331 D33 1.09024 -0.00001 0.00000 -0.00152 -0.00152 1.08872 D34 3.06498 0.00000 0.00000 -0.00108 -0.00108 3.06390 D35 0.00065 0.00000 0.00000 -0.00048 -0.00048 0.00017 D36 2.15505 -0.00001 0.00000 -0.00061 -0.00061 2.15445 D37 2.17849 0.00001 0.00000 -0.00091 -0.00091 2.17758 D38 -1.95029 0.00000 0.00000 -0.00104 -0.00104 -1.95133 D39 1.77153 0.00000 0.00000 0.00048 0.00048 1.77201 D40 -2.35725 -0.00001 0.00000 0.00035 0.00035 -2.35690 D41 1.03264 -0.00001 0.00000 -0.00137 -0.00137 1.03127 D42 1.93914 -0.00001 0.00000 -0.00128 -0.00128 1.93786 D43 -0.95872 0.00001 0.00000 0.00201 0.00201 -0.95672 D44 1.94839 0.00001 0.00000 0.00229 0.00229 1.95069 D45 -3.00029 0.00001 0.00000 0.00017 0.00017 -3.00012 D46 -0.09317 0.00001 0.00000 0.00046 0.00046 -0.09271 D47 0.58221 -0.00001 0.00000 0.00003 0.00003 0.58225 D48 -2.79386 -0.00001 0.00000 0.00032 0.00032 -2.79354 D49 -0.00032 0.00000 0.00000 0.00023 0.00023 -0.00008 D50 0.32753 0.00000 0.00000 0.00040 0.00040 0.32793 D51 -0.71518 0.00000 0.00000 0.00061 0.00061 -0.71457 D52 2.19352 -0.00001 0.00000 0.00024 0.00024 2.19376 D53 -0.32892 0.00000 0.00000 0.00049 0.00049 -0.32842 D54 -0.00106 -0.00001 0.00000 0.00066 0.00066 -0.00041 D55 -1.04378 0.00000 0.00000 0.00087 0.00087 -1.04291 D56 1.86493 -0.00001 0.00000 0.00050 0.00050 1.86542 D57 0.71507 0.00000 0.00000 -0.00054 -0.00054 0.71453 D58 1.04292 -0.00001 0.00000 -0.00038 -0.00038 1.04254 D59 0.00021 0.00000 0.00000 -0.00016 -0.00016 0.00004 D60 2.90891 -0.00001 0.00000 -0.00053 -0.00053 2.90837 D61 -2.19348 0.00000 0.00000 -0.00089 -0.00089 -2.19436 D62 -1.86563 0.00000 0.00000 -0.00072 -0.00072 -1.86635 D63 -2.90834 0.00000 0.00000 -0.00051 -0.00051 -2.90884 D64 0.00037 0.00000 0.00000 -0.00088 -0.00088 -0.00051 D65 -0.58174 0.00000 0.00000 -0.00076 -0.00076 -0.58251 D66 2.99923 0.00000 0.00000 -0.00005 -0.00005 2.99918 D67 2.79423 0.00000 0.00000 -0.00044 -0.00044 2.79379 D68 0.09202 0.00000 0.00000 0.00028 0.00028 0.09229 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003331 0.001800 NO RMS Displacement 0.000740 0.001200 YES Predicted change in Energy=-3.493343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.805820 -0.559015 -2.007299 2 6 0 1.783227 0.815855 -2.054636 3 1 0 2.682304 -1.090724 -2.316476 4 1 0 0.887257 -1.109919 -2.082835 5 1 0 0.847213 1.329864 -2.167239 6 1 0 2.642448 1.353275 -2.400636 7 6 0 2.020833 1.615526 -0.009189 8 6 0 3.126029 0.933530 0.427038 9 1 0 2.071156 2.677876 -0.160801 10 1 0 1.035809 1.236207 0.170818 11 6 0 3.149531 -0.460022 0.475625 12 1 0 4.055936 1.462009 0.529335 13 6 0 2.068230 -1.207254 0.089095 14 1 0 4.096506 -0.948762 0.612886 15 1 0 1.070857 -0.849578 0.243602 16 1 0 2.154127 -2.275228 0.010731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375870 0.000000 3 H 1.070761 2.124134 0.000000 4 H 1.073759 2.124186 1.810290 0.000000 5 H 2.124234 1.073782 3.041230 2.441571 0.000000 6 H 2.124032 1.070885 2.445772 3.041219 1.810495 7 C 2.960963 2.209023 3.617307 3.607361 2.473089 8 C 3.145892 2.824123 3.438221 3.935384 3.475680 9 H 3.735963 2.671448 4.384379 4.409447 2.709422 10 H 2.925736 2.384948 3.783145 3.256582 2.347520 11 C 2.824937 3.145929 2.900330 3.476488 3.935618 12 H 3.947414 3.501375 4.062260 4.845490 4.193433 13 C 2.209964 2.961382 2.485445 2.474157 3.608170 14 H 3.502073 3.947253 3.255961 4.194301 4.845527 15 H 2.385614 2.926267 3.034619 2.348147 3.257627 16 H 2.671919 3.736055 2.664191 2.710337 4.410019 6 7 8 9 10 6 H 0.000000 7 C 2.484793 0.000000 8 C 2.899271 1.369989 0.000000 9 H 2.664170 1.074293 2.121569 0.000000 10 H 3.034364 1.070774 2.127506 1.805636 0.000000 11 C 3.437739 2.411825 1.394597 3.378510 2.727255 12 H 3.254920 2.110739 1.074468 2.427751 3.049703 13 C 3.617291 2.824888 2.411660 3.893160 2.653879 14 H 4.061400 3.357226 2.125886 4.225297 3.786473 15 H 3.783444 2.653883 2.727060 3.688776 2.087349 16 H 4.383968 3.893087 3.378466 4.956767 3.688691 11 12 13 14 15 11 C 0.000000 12 H 2.125713 0.000000 13 C 1.370027 3.357045 0.000000 14 H 1.074462 2.412560 2.110706 0.000000 15 H 2.127551 3.786261 1.070774 3.049715 0.000000 16 H 2.121775 4.225254 1.074284 2.427949 1.805597 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 1.529602 0.688823 -0.230255 2 6 0 1.530069 -0.687047 -0.230393 3 1 0 1.424154 1.223959 -1.151689 4 1 0 2.037088 1.221739 0.551677 5 1 0 2.038252 -1.219832 0.551206 6 1 0 1.424855 -1.221814 -1.152212 7 6 0 -0.426647 -1.412597 0.493916 8 6 0 -1.293394 -0.698156 -0.290427 9 1 0 -0.355001 -2.478529 0.380948 10 1 0 -0.122412 -1.043529 1.451928 11 6 0 -1.294682 0.696440 -0.290545 12 1 0 -1.829001 -1.207565 -1.070241 13 6 0 -0.429041 1.412290 0.493801 14 1 0 -1.830742 1.204994 -1.070597 15 1 0 -0.124335 1.043819 1.451893 16 1 0 -0.358290 2.478237 0.380497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458495 3.6234992 2.3542282 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5488575701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208412 A.U. after 10 cycles Convg = 0.6885D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040733 -0.000018566 0.000037426 2 6 0.000068487 0.000050672 -0.000062141 3 1 0.000040947 -0.000006623 0.000023349 4 1 -0.000005486 -0.000005301 0.000012264 5 1 0.000017651 -0.000004519 -0.000001815 6 1 -0.000057150 -0.000009793 0.000030059 7 6 -0.000027439 0.000001615 0.000017941 8 6 0.000074803 -0.000145666 0.000063752 9 1 0.000001522 -0.000003859 -0.000007574 10 1 -0.000015102 0.000011873 0.000008210 11 6 -0.000052738 0.000106009 -0.000085962 12 1 -0.000001840 0.000009745 -0.000020663 13 6 -0.000017928 0.000000592 -0.000039874 14 1 0.000008946 0.000017352 0.000000455 15 1 -0.000013970 -0.000002908 -0.000005779 16 1 0.000020031 -0.000000623 0.000030352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145666 RMS 0.000040787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117086 RMS 0.000014058 Search for a saddle point. Step number 17 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 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02516 0.00112 0.00620 0.00966 0.01136 Eigenvalues --- 0.01227 0.01460 0.01569 0.01678 0.01812 Eigenvalues --- 0.02046 0.02188 0.02529 0.02615 0.02815 Eigenvalues --- 0.02922 0.03254 0.04093 0.04116 0.04996 Eigenvalues --- 0.06087 0.07047 0.07551 0.07595 0.08483 Eigenvalues --- 0.08973 0.10642 0.11903 0.24156 0.27508 Eigenvalues --- 0.29475 0.29826 0.32987 0.34162 0.39073 Eigenvalues --- 0.39249 0.39677 0.39998 0.40035 0.46399 Eigenvalues --- 0.50948 0.64320 Eigenvectors required to have negative eigenvalues: R9 R5 R13 D65 D1 1 0.38225 0.37519 0.20254 0.20044 0.19983 D47 R6 D7 R11 R15 1 -0.18987 0.18671 -0.18346 0.16877 0.15372 RFO step: Lambda0=4.553480069D-09 Lambda=-6.15332489D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113933 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60002 0.00003 0.00000 0.00021 0.00021 2.60023 R2 2.02345 0.00002 0.00000 0.00025 0.00025 2.02369 R3 2.02911 0.00001 0.00000 0.00001 0.00001 2.02912 R4 5.33836 -0.00002 0.00000 -0.00275 -0.00275 5.33561 R5 4.17623 -0.00002 0.00000 -0.00213 -0.00213 4.17410 R6 4.50816 0.00000 0.00000 -0.00152 -0.00152 4.50664 R7 2.02915 -0.00001 0.00000 -0.00007 -0.00007 2.02908 R8 2.02368 -0.00005 0.00000 -0.00039 -0.00039 2.02329 R9 4.17445 0.00000 0.00000 0.00192 0.00192 4.17637 R10 5.33682 0.00001 0.00000 0.00221 0.00221 5.33903 R11 4.50690 0.00002 0.00000 0.00079 0.00079 4.50769 R12 5.48083 -0.00002 0.00000 -0.00386 -0.00386 5.47697 R13 4.69681 0.00000 0.00000 -0.00119 -0.00119 4.69563 R14 4.67346 0.00000 0.00000 0.00269 0.00269 4.67615 R15 4.69558 -0.00001 0.00000 0.00078 0.00079 4.69636 R16 5.47883 0.00000 0.00000 0.00397 0.00397 5.48280 R17 2.58890 0.00003 0.00000 -0.00011 -0.00011 2.58880 R18 2.03012 0.00000 0.00000 -0.00002 -0.00002 2.03010 R19 2.02347 0.00000 0.00000 0.00000 0.00000 2.02347 R20 2.63541 -0.00012 0.00000 -0.00102 -0.00102 2.63439 R21 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R22 2.58898 0.00001 0.00000 -0.00013 -0.00013 2.58885 R23 2.03044 0.00000 0.00000 0.00003 0.00003 2.03047 R24 2.02347 0.00001 0.00000 0.00003 0.00003 2.02350 R25 2.03010 0.00000 0.00000 0.00002 0.00002 2.03013 A1 2.09407 -0.00001 0.00000 -0.00013 -0.00012 2.09394 A2 2.09004 0.00001 0.00000 0.00001 0.00001 2.09005 A3 1.57383 -0.00001 0.00000 0.00115 0.00115 1.57498 A4 1.90466 -0.00001 0.00000 0.00064 0.00064 1.90530 A5 1.72047 0.00000 0.00000 -0.00016 -0.00017 1.72030 A6 2.00994 0.00000 0.00000 -0.00004 -0.00004 2.00990 A7 2.05346 0.00000 0.00000 0.00068 0.00069 2.05415 A8 2.07913 0.00000 0.00000 -0.00023 -0.00023 2.07890 A9 1.58861 0.00000 0.00000 -0.00067 -0.00067 1.58794 A10 1.30812 -0.00001 0.00000 -0.00017 -0.00017 1.30795 A11 0.82509 0.00001 0.00000 0.00054 0.00054 0.82564 A12 2.09009 0.00000 0.00000 -0.00003 -0.00004 2.09005 A13 2.09373 0.00001 0.00000 0.00056 0.00056 2.09428 A14 1.90510 -0.00001 0.00000 -0.00070 -0.00070 1.90441 A15 1.57439 -0.00002 0.00000 -0.00138 -0.00138 1.57301 A16 1.72052 -0.00001 0.00000 0.00059 0.00058 1.72110 A17 2.01008 -0.00001 0.00000 -0.00027 -0.00027 2.00981 A18 2.07908 0.00001 0.00000 0.00009 0.00009 2.07916 A19 1.30809 0.00000 0.00000 -0.00048 -0.00048 1.30760 A20 2.05385 0.00000 0.00000 -0.00088 -0.00088 2.05297 A21 0.82534 0.00001 0.00000 -0.00027 -0.00027 0.82507 A22 1.80528 -0.00001 0.00000 -0.00037 -0.00037 1.80491 A23 0.74763 -0.00001 0.00000 -0.00045 -0.00045 0.74718 A24 2.21829 -0.00001 0.00000 -0.00018 -0.00018 2.21811 A25 1.58410 0.00000 0.00000 0.00081 0.00081 1.58491 A26 1.23367 0.00000 0.00000 -0.00134 -0.00134 1.23233 A27 1.52761 0.00000 0.00000 -0.00123 -0.00123 1.52638 A28 1.93322 0.00000 0.00000 -0.00098 -0.00098 1.93224 A29 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A30 2.10858 0.00001 0.00000 0.00031 0.00031 2.10890 A31 2.00108 -0.00001 0.00000 -0.00007 -0.00008 2.00100 A32 1.56779 0.00000 0.00000 -0.00052 -0.00052 1.56727 A33 2.11258 -0.00001 0.00000 -0.00016 -0.00016 2.11241 A34 1.75326 0.00000 0.00000 0.00016 0.00016 1.75342 A35 1.73757 0.00000 0.00000 0.00011 0.00011 1.73768 A36 2.12014 0.00000 0.00000 -0.00020 -0.00020 2.11994 A37 2.07561 0.00000 0.00000 -0.00032 -0.00032 2.07529 A38 2.06415 0.00000 0.00000 0.00038 0.00038 2.06452 A39 1.56718 0.00002 0.00000 0.00075 0.00075 1.56792 A40 2.11246 0.00000 0.00000 -0.00017 -0.00017 2.11229 A41 1.75284 0.00002 0.00000 0.00019 0.00019 1.75303 A42 1.73762 -0.00001 0.00000 -0.00042 -0.00042 1.73719 A43 2.11984 0.00002 0.00000 0.00068 0.00068 2.12052 A44 2.06443 -0.00002 0.00000 -0.00027 -0.00027 2.06417 A45 2.07551 0.00000 0.00000 -0.00029 -0.00029 2.07522 A46 1.80483 0.00002 0.00000 0.00127 0.00127 1.80610 A47 1.93278 0.00001 0.00000 0.00052 0.00052 1.93329 A48 1.52704 0.00001 0.00000 0.00150 0.00150 1.52854 A49 2.10860 0.00001 0.00000 0.00052 0.00052 2.10912 A50 2.09403 -0.00002 0.00000 -0.00102 -0.00102 2.09301 A51 2.00102 0.00000 0.00000 0.00014 0.00014 2.00116 D1 2.67902 0.00001 0.00000 0.00188 0.00188 2.68090 D2 -0.00010 0.00000 0.00000 0.00135 0.00135 0.00124 D3 -1.81157 0.00000 0.00000 0.00208 0.00208 -1.80949 D4 -1.43580 0.00001 0.00000 0.00101 0.00101 -1.43479 D5 -2.25137 0.00000 0.00000 0.00164 0.00165 -2.24973 D6 -0.00043 0.00000 0.00000 0.00228 0.00228 0.00185 D7 -2.67956 0.00000 0.00000 0.00175 0.00175 -2.67781 D8 1.79216 0.00000 0.00000 0.00248 0.00248 1.79464 D9 2.16793 0.00000 0.00000 0.00141 0.00141 2.16934 D10 1.35235 -0.00001 0.00000 0.00204 0.00205 1.35440 D11 -2.16845 0.00000 0.00000 0.00175 0.00175 -2.16670 D12 1.43561 -0.00001 0.00000 0.00122 0.00122 1.43683 D13 -0.37586 -0.00001 0.00000 0.00196 0.00196 -0.37390 D14 -0.00009 0.00000 0.00000 0.00088 0.00088 0.00080 D15 -0.81566 -0.00001 0.00000 0.00152 0.00152 -0.81414 D16 -1.79301 0.00000 0.00000 0.00268 0.00268 -1.79032 D17 1.81105 -0.00001 0.00000 0.00215 0.00215 1.81320 D18 -0.00042 -0.00001 0.00000 0.00289 0.00289 0.00247 D19 0.37536 0.00000 0.00000 0.00182 0.00182 0.37717 D20 -0.44022 -0.00001 0.00000 0.00245 0.00245 -0.43777 D21 -1.35323 0.00001 0.00000 0.00256 0.00256 -1.35066 D22 2.25083 0.00000 0.00000 0.00203 0.00203 2.25286 D23 0.43936 0.00000 0.00000 0.00277 0.00277 0.44213 D24 0.81514 0.00001 0.00000 0.00170 0.00169 0.81683 D25 -0.00044 0.00000 0.00000 0.00233 0.00233 0.00189 D26 0.00017 0.00000 0.00000 -0.00179 -0.00179 -0.00162 D27 -2.15397 0.00001 0.00000 -0.00193 -0.00193 -2.15590 D28 -2.17681 -0.00001 0.00000 -0.00250 -0.00250 -2.17931 D29 1.95223 0.00000 0.00000 -0.00264 -0.00264 1.94959 D30 -1.77217 -0.00001 0.00000 -0.00037 -0.00038 -1.77254 D31 2.35688 0.00000 0.00000 -0.00052 -0.00052 2.35636 D32 -3.06331 0.00002 0.00000 -0.00142 -0.00142 -3.06474 D33 1.08872 0.00001 0.00000 -0.00131 -0.00131 1.08741 D34 3.06390 -0.00001 0.00000 -0.00270 -0.00270 3.06120 D35 0.00017 0.00000 0.00000 -0.00179 -0.00179 -0.00162 D36 2.15445 0.00001 0.00000 -0.00176 -0.00176 2.15269 D37 2.17758 -0.00001 0.00000 -0.00274 -0.00274 2.17484 D38 -1.95133 0.00000 0.00000 -0.00271 -0.00271 -1.95404 D39 1.77201 0.00000 0.00000 0.00037 0.00037 1.77238 D40 -2.35690 0.00001 0.00000 0.00039 0.00040 -2.35651 D41 1.03127 0.00000 0.00000 -0.00168 -0.00168 1.02959 D42 1.93786 -0.00001 0.00000 -0.00249 -0.00249 1.93537 D43 -0.95672 -0.00001 0.00000 0.00206 0.00206 -0.95466 D44 1.95069 -0.00001 0.00000 0.00139 0.00138 1.95207 D45 -3.00012 0.00000 0.00000 0.00093 0.00093 -2.99919 D46 -0.09271 0.00000 0.00000 0.00026 0.00026 -0.09246 D47 0.58225 0.00000 0.00000 0.00033 0.00034 0.58258 D48 -2.79354 0.00000 0.00000 -0.00034 -0.00034 -2.79387 D49 -0.00008 0.00000 0.00000 0.00087 0.00087 0.00079 D50 0.32793 0.00001 0.00000 0.00154 0.00154 0.32947 D51 -0.71457 -0.00001 0.00000 0.00051 0.00051 -0.71406 D52 2.19376 0.00000 0.00000 0.00106 0.00106 2.19482 D53 -0.32842 0.00001 0.00000 0.00162 0.00162 -0.32680 D54 -0.00041 0.00002 0.00000 0.00229 0.00229 0.00188 D55 -1.04291 0.00000 0.00000 0.00126 0.00126 -1.04164 D56 1.86542 0.00001 0.00000 0.00181 0.00181 1.86723 D57 0.71453 0.00000 0.00000 0.00050 0.00050 0.71503 D58 1.04254 0.00001 0.00000 0.00117 0.00117 1.04371 D59 0.00004 -0.00001 0.00000 0.00014 0.00014 0.00019 D60 2.90837 0.00001 0.00000 0.00069 0.00069 2.90907 D61 -2.19436 0.00001 0.00000 0.00126 0.00126 -2.19310 D62 -1.86635 0.00001 0.00000 0.00193 0.00193 -1.86442 D63 -2.90884 0.00000 0.00000 0.00090 0.00090 -2.90794 D64 -0.00051 0.00001 0.00000 0.00145 0.00145 0.00094 D65 -0.58251 0.00001 0.00000 0.00043 0.00043 -0.58207 D66 2.99918 0.00002 0.00000 0.00137 0.00137 3.00055 D67 2.79379 0.00000 0.00000 -0.00012 -0.00012 2.79367 D68 0.09229 0.00001 0.00000 0.00081 0.00081 0.09310 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005083 0.001800 NO RMS Displacement 0.001139 0.001200 YES Predicted change in Energy=-3.053857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.806943 -0.559047 -2.006986 2 6 0 1.782117 0.815873 -2.054947 3 1 0 2.684644 -1.089400 -2.315490 4 1 0 0.889371 -1.111517 -2.083176 5 1 0 0.845161 1.328300 -2.166569 6 1 0 2.639758 1.354913 -2.401705 7 6 0 2.021746 1.615826 -0.008746 8 6 0 3.126437 0.932987 0.427265 9 1 0 2.073026 2.678049 -0.160858 10 1 0 1.036324 1.237529 0.171253 11 6 0 3.148736 -0.460063 0.475321 12 1 0 4.056690 1.460960 0.529020 13 6 0 2.067378 -1.206972 0.088565 14 1 0 4.095351 -0.949397 0.613072 15 1 0 1.069852 -0.849380 0.242398 16 1 0 2.153750 -2.275022 0.011601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375981 0.000000 3 H 1.070892 2.124266 0.000000 4 H 1.073763 2.124294 1.810378 0.000000 5 H 2.124282 1.073745 3.041571 2.441642 0.000000 6 H 2.124294 1.070679 2.446245 3.041150 1.810132 7 C 2.961279 2.210041 3.616455 3.608868 2.474514 8 C 3.145284 2.825294 3.436268 3.935324 3.476848 9 H 3.736011 2.672059 4.382943 4.411027 2.711522 10 H 2.926818 2.385365 3.783576 3.259151 2.347380 11 C 2.823483 3.146095 2.898287 3.474915 3.935008 12 H 3.946279 3.502385 4.059320 4.844906 4.194963 13 C 2.208839 2.961068 2.484818 2.472504 3.606530 14 H 3.500555 3.947854 3.253639 4.192177 4.845415 15 H 2.384812 2.925438 3.034461 2.347251 3.255135 16 H 2.671991 3.736625 2.665126 2.709334 4.409168 6 7 8 9 10 6 H 0.000000 7 C 2.485209 0.000000 8 C 2.901371 1.369933 0.000000 9 H 2.663319 1.074284 2.121510 0.000000 10 H 3.033956 1.070777 2.127641 1.805588 0.000000 11 C 3.439546 2.411171 1.394057 3.377814 2.727006 12 H 3.257007 2.110492 1.074467 2.427377 3.049677 13 C 3.618331 2.824843 2.411586 3.893024 2.654336 14 H 4.064170 3.356615 2.125250 4.224586 3.786224 15 H 3.783490 2.654508 2.727737 3.689408 2.088391 16 H 4.385964 3.893139 3.377901 4.956730 3.689464 11 12 13 14 15 11 C 0.000000 12 H 2.125463 0.000000 13 C 1.369959 3.356966 0.000000 14 H 1.074478 2.412131 2.110480 0.000000 15 H 2.127811 3.786954 1.070792 3.049761 0.000000 16 H 2.121110 4.224507 1.074297 2.426698 1.805701 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 1.529138 0.688090 -0.231131 2 6 0 1.530481 -0.687889 -0.229450 3 1 0 1.422792 1.221888 -1.153389 4 1 0 2.037052 1.222373 0.549594 5 1 0 2.037982 -1.219266 0.553498 6 1 0 1.426367 -1.224353 -1.150168 7 6 0 -0.428235 -1.412609 0.493388 8 6 0 -1.294135 -0.696969 -0.290700 9 1 0 -0.357113 -2.478462 0.379433 10 1 0 -0.123702 -1.044641 1.451732 11 6 0 -1.293714 0.697088 -0.290110 12 1 0 -1.829625 -1.205680 -1.071048 13 6 0 -0.427528 1.412235 0.494157 14 1 0 -1.829733 1.206451 -1.069684 15 1 0 -0.122375 1.043749 1.452121 16 1 0 -0.357689 2.478268 0.380982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4462982 3.6238757 2.3544027 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5600565536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208019 A.U. after 10 cycles Convg = 0.4280D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046907 -0.000030203 -0.000052735 2 6 -0.000036049 -0.000070648 0.000128092 3 1 -0.000055511 0.000043941 -0.000000973 4 1 -0.000000429 0.000005670 -0.000002618 5 1 -0.000023490 -0.000010035 -0.000012850 6 1 0.000109883 0.000019405 0.000010189 7 6 -0.000137597 0.000104707 -0.000116223 8 6 0.000029947 0.000227983 -0.000089660 9 1 -0.000007939 0.000008534 0.000015272 10 1 0.000000167 -0.000010567 0.000025074 11 6 0.000159861 -0.000207363 0.000117529 12 1 0.000011728 -0.000018824 0.000022717 13 6 -0.000062258 -0.000049932 -0.000018099 14 1 0.000001974 -0.000010422 -0.000009090 15 1 0.000015899 0.000004383 0.000041913 16 1 -0.000053093 -0.000006629 -0.000058539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227983 RMS 0.000072317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000264689 RMS 0.000032375 Search for a saddle point. Step number 18 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 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02508 -0.00055 0.00628 0.00941 0.01138 Eigenvalues --- 0.01227 0.01487 0.01570 0.01678 0.01814 Eigenvalues --- 0.02077 0.02194 0.02582 0.02636 0.02823 Eigenvalues --- 0.02936 0.03249 0.04094 0.04177 0.05006 Eigenvalues --- 0.06080 0.07053 0.07549 0.07607 0.08488 Eigenvalues --- 0.08972 0.10646 0.11908 0.24386 0.27604 Eigenvalues --- 0.29478 0.29834 0.32992 0.34162 0.39073 Eigenvalues --- 0.39249 0.39677 0.39998 0.40035 0.46455 Eigenvalues --- 0.50961 0.64334 Eigenvectors required to have negative eigenvalues: R9 R5 R13 D65 D1 1 0.38308 0.37516 0.20562 0.19877 0.19774 R6 D47 D7 R11 R15 1 0.18989 -0.18984 -0.18322 0.16813 0.15811 RFO step: Lambda0=1.344447571D-09 Lambda=-5.49860328D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.04544697 RMS(Int)= 0.00207846 Iteration 2 RMS(Cart)= 0.00169310 RMS(Int)= 0.00104370 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00104370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60023 -0.00001 0.00000 -0.00570 -0.00574 2.59448 R2 2.02369 -0.00005 0.00000 -0.00239 -0.00150 2.02219 R3 2.02912 0.00000 0.00000 0.00010 0.00010 2.02922 R4 5.33561 0.00003 0.00000 -0.07182 -0.07412 5.26149 R5 4.17410 0.00000 0.00000 -0.09658 -0.09819 4.07591 R6 4.50664 0.00002 0.00000 -0.01372 -0.01368 4.49296 R7 2.02908 0.00003 0.00000 0.00158 0.00202 2.03111 R8 2.02329 0.00008 0.00000 0.00208 0.00260 2.02589 R9 4.17637 -0.00001 0.00000 0.06721 0.06615 4.24252 R10 5.33903 -0.00001 0.00000 0.06494 0.06345 5.40248 R11 4.50769 0.00001 0.00000 0.00659 0.00590 4.51358 R12 5.47697 -0.00001 0.00000 -0.11935 -0.11872 5.35825 R13 4.69563 -0.00001 0.00000 -0.03459 -0.03335 4.66228 R14 4.67615 -0.00003 0.00000 0.08769 0.08843 4.76459 R15 4.69636 0.00001 0.00000 0.02753 0.02816 4.72453 R16 5.48280 -0.00004 0.00000 0.11077 0.11084 5.59364 R17 2.58880 0.00012 0.00000 0.00221 0.00345 2.59225 R18 2.03010 0.00001 0.00000 -0.00044 -0.00044 2.02966 R19 2.02347 0.00000 0.00000 0.00099 0.00268 2.02615 R20 2.63439 0.00026 0.00000 0.02888 0.02894 2.66332 R21 2.03045 0.00000 0.00000 -0.00009 -0.00009 2.03036 R22 2.58885 0.00011 0.00000 0.00564 0.00716 2.59601 R23 2.03047 0.00001 0.00000 -0.00083 -0.00083 2.02964 R24 2.02350 -0.00002 0.00000 0.00105 0.00287 2.02637 R25 2.03013 0.00001 0.00000 0.00048 0.00048 2.03061 A1 2.09394 0.00000 0.00000 -0.01100 -0.01043 2.08351 A2 2.09005 -0.00002 0.00000 0.00382 0.00373 2.09378 A3 1.57498 0.00002 0.00000 0.03773 0.03719 1.61217 A4 1.90530 0.00002 0.00000 0.00396 0.00100 1.90630 A5 1.72030 0.00000 0.00000 -0.04444 -0.04580 1.67450 A6 2.00990 0.00002 0.00000 0.00059 0.00033 2.01023 A7 2.05415 0.00001 0.00000 0.04541 0.04395 2.09810 A8 2.07890 0.00001 0.00000 -0.00317 -0.00476 2.07414 A9 1.58794 -0.00001 0.00000 -0.01866 -0.01777 1.57017 A10 1.30795 0.00000 0.00000 0.02223 0.02443 1.33238 A11 0.82564 0.00001 0.00000 0.00879 0.01006 0.83569 A12 2.09005 -0.00002 0.00000 0.00063 0.00025 2.09030 A13 2.09428 -0.00001 0.00000 -0.00439 -0.00370 2.09059 A14 1.90441 0.00005 0.00000 -0.00037 -0.00271 1.90169 A15 1.57301 0.00003 0.00000 -0.03129 -0.03179 1.54122 A16 1.72110 0.00003 0.00000 0.03858 0.03710 1.75821 A17 2.00981 0.00002 0.00000 0.00635 0.00634 2.01615 A18 2.07916 0.00001 0.00000 0.00152 0.00050 2.07966 A19 1.30760 -0.00001 0.00000 -0.01772 -0.01623 1.29138 A20 2.05297 -0.00001 0.00000 -0.02956 -0.03008 2.02289 A21 0.82507 0.00002 0.00000 -0.00845 -0.00748 0.81759 A22 1.80491 0.00002 0.00000 0.01225 0.01251 1.81742 A23 0.74718 0.00003 0.00000 -0.00728 -0.00722 0.73996 A24 2.21811 -0.00003 0.00000 -0.01308 -0.01581 2.20229 A25 1.58491 0.00001 0.00000 0.04744 0.04777 1.63268 A26 1.23233 0.00001 0.00000 -0.05383 -0.05293 1.17940 A27 1.52638 0.00002 0.00000 -0.01333 -0.01222 1.51416 A28 1.93224 0.00003 0.00000 -0.03904 -0.04051 1.89173 A29 2.09373 0.00001 0.00000 0.00416 0.00391 2.09764 A30 2.10890 -0.00003 0.00000 -0.00149 -0.00073 2.10816 A31 2.00100 0.00002 0.00000 0.00259 0.00217 2.00317 A32 1.56727 -0.00002 0.00000 -0.02112 -0.02206 1.54521 A33 2.11241 0.00001 0.00000 0.02583 0.02595 2.13836 A34 1.75342 -0.00001 0.00000 -0.00060 -0.00259 1.75083 A35 1.73768 0.00000 0.00000 0.03076 0.03182 1.76949 A36 2.11994 -0.00001 0.00000 -0.00205 -0.00252 2.11742 A37 2.07529 0.00001 0.00000 0.00758 0.00754 2.08283 A38 2.06452 0.00000 0.00000 -0.00527 -0.00492 2.05960 A39 1.56792 -0.00003 0.00000 0.01457 0.01403 1.58195 A40 2.11229 0.00000 0.00000 -0.02559 -0.02554 2.08675 A41 1.75303 -0.00004 0.00000 -0.01079 -0.01268 1.74035 A42 1.73719 0.00001 0.00000 -0.03071 -0.02942 1.70777 A43 2.12052 -0.00004 0.00000 -0.01302 -0.01328 2.10725 A44 2.06417 0.00002 0.00000 0.00542 0.00537 2.06954 A45 2.07522 0.00001 0.00000 0.00472 0.00475 2.07997 A46 1.80610 -0.00003 0.00000 -0.03715 -0.03708 1.76902 A47 1.93329 0.00001 0.00000 0.05240 0.05011 1.98340 A48 1.52854 -0.00001 0.00000 0.00272 0.00487 1.53341 A49 2.10912 -0.00003 0.00000 -0.00991 -0.00862 2.10050 A50 2.09301 0.00004 0.00000 0.01703 0.01658 2.10959 A51 2.00116 0.00000 0.00000 -0.01060 -0.01112 1.99004 D1 2.68090 -0.00002 0.00000 0.06290 0.06382 2.74472 D2 0.00124 -0.00001 0.00000 0.05491 0.05507 0.05631 D3 -1.80949 -0.00002 0.00000 0.08118 0.08134 -1.72815 D4 -1.43479 0.00000 0.00000 0.04333 0.04298 -1.39181 D5 -2.24973 -0.00002 0.00000 0.06379 0.06545 -2.18428 D6 0.00185 -0.00001 0.00000 0.07880 0.07896 0.08080 D7 -2.67781 0.00001 0.00000 0.07082 0.07021 -2.60760 D8 1.79464 -0.00001 0.00000 0.09709 0.09648 1.89112 D9 2.16934 0.00002 0.00000 0.05924 0.05812 2.22746 D10 1.35440 0.00000 0.00000 0.07970 0.08059 1.43499 D11 -2.16670 -0.00003 0.00000 0.05496 0.05660 -2.11010 D12 1.43683 -0.00001 0.00000 0.04698 0.04785 1.48468 D13 -0.37390 -0.00003 0.00000 0.07325 0.07412 -0.29978 D14 0.00080 0.00000 0.00000 0.03540 0.03576 0.03656 D15 -0.81414 -0.00002 0.00000 0.05586 0.05823 -0.75592 D16 -1.79032 0.00000 0.00000 0.09764 0.09870 -1.69162 D17 1.81320 0.00001 0.00000 0.08965 0.08995 1.90316 D18 0.00247 0.00000 0.00000 0.11592 0.11622 0.11870 D19 0.37717 0.00003 0.00000 0.07807 0.07786 0.45503 D20 -0.43777 0.00001 0.00000 0.09853 0.10033 -0.33744 D21 -1.35066 -0.00002 0.00000 0.07762 0.07640 -1.27426 D22 2.25286 0.00000 0.00000 0.06964 0.06765 2.32052 D23 0.44213 -0.00002 0.00000 0.09591 0.09393 0.53606 D24 0.81683 0.00001 0.00000 0.05806 0.05556 0.87240 D25 0.00189 -0.00001 0.00000 0.07852 0.07803 0.07992 D26 -0.00162 0.00000 0.00000 -0.07174 -0.07256 -0.07418 D27 -2.15590 -0.00001 0.00000 -0.07881 -0.07896 -2.23486 D28 -2.17931 0.00001 0.00000 -0.10081 -0.10102 -2.28033 D29 1.94959 0.00000 0.00000 -0.10788 -0.10742 1.84217 D30 -1.77254 0.00001 0.00000 0.02637 0.02513 -1.74741 D31 2.35636 0.00001 0.00000 0.01930 0.01873 2.37510 D32 -3.06474 -0.00005 0.00000 -0.11910 -0.11927 3.09918 D33 1.08741 -0.00003 0.00000 -0.11634 -0.11615 0.97127 D34 3.06120 0.00003 0.00000 -0.09138 -0.09108 2.97011 D35 -0.00162 0.00000 0.00000 -0.07165 -0.07061 -0.07223 D36 2.15269 -0.00001 0.00000 -0.08317 -0.08279 2.06989 D37 2.17484 0.00000 0.00000 -0.09155 -0.09125 2.08359 D38 -1.95404 -0.00001 0.00000 -0.10306 -0.10343 -2.05747 D39 1.77238 0.00000 0.00000 0.01245 0.01338 1.78576 D40 -2.35651 -0.00001 0.00000 0.00093 0.00120 -2.35531 D41 1.02959 -0.00002 0.00000 -0.10176 -0.10118 0.92841 D42 1.93537 0.00000 0.00000 -0.07880 -0.07912 1.85625 D43 -0.95466 0.00001 0.00000 0.07951 0.07858 -0.87608 D44 1.95207 0.00001 0.00000 0.08015 0.07845 2.03052 D45 -2.99919 0.00001 0.00000 0.01117 0.01236 -2.98683 D46 -0.09246 0.00001 0.00000 0.01181 0.01223 -0.08023 D47 0.58258 -0.00001 0.00000 -0.00324 -0.00247 0.58011 D48 -2.79387 -0.00001 0.00000 -0.00260 -0.00261 -2.79648 D49 0.00079 0.00000 0.00000 0.03493 0.03479 0.03558 D50 0.32947 -0.00001 0.00000 0.05724 0.05636 0.38583 D51 -0.71406 0.00001 0.00000 0.02945 0.02978 -0.68428 D52 2.19482 -0.00001 0.00000 0.01596 0.01552 2.21034 D53 -0.32680 -0.00002 0.00000 0.05431 0.05454 -0.27226 D54 0.00188 -0.00003 0.00000 0.07662 0.07610 0.07798 D55 -1.04164 -0.00001 0.00000 0.04884 0.04952 -0.99212 D56 1.86723 -0.00003 0.00000 0.03534 0.03526 1.90249 D57 0.71503 0.00000 0.00000 0.02225 0.02152 0.73655 D58 1.04371 -0.00001 0.00000 0.04456 0.04309 1.08680 D59 0.00019 0.00001 0.00000 0.01677 0.01650 0.01669 D60 2.90907 -0.00001 0.00000 0.00328 0.00224 2.91131 D61 -2.19310 0.00000 0.00000 0.01994 0.02003 -2.17307 D62 -1.86442 -0.00001 0.00000 0.04225 0.04160 -1.82282 D63 -2.90794 0.00001 0.00000 0.01447 0.01502 -2.89293 D64 0.00094 -0.00001 0.00000 0.00097 0.00076 0.00169 D65 -0.58207 -0.00002 0.00000 -0.01842 -0.01910 -0.60118 D66 3.00055 -0.00004 0.00000 -0.00676 -0.00818 2.99237 D67 2.79367 0.00000 0.00000 -0.00491 -0.00482 2.78885 D68 0.09310 -0.00003 0.00000 0.00675 0.00610 0.09921 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.177717 0.001800 NO RMS Displacement 0.045529 0.001200 NO Predicted change in Energy=-1.004901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855129 -0.572267 -1.994272 2 6 0 1.737968 0.794456 -2.051804 3 1 0 2.777355 -1.032632 -2.281802 4 1 0 0.983414 -1.190242 -2.100593 5 1 0 0.764602 1.243812 -2.128400 6 1 0 2.549494 1.382939 -2.431830 7 6 0 2.049709 1.640446 0.004247 8 6 0 3.145183 0.934742 0.432788 9 1 0 2.118855 2.700223 -0.155988 10 1 0 1.057400 1.277364 0.186161 11 6 0 3.138726 -0.473995 0.474497 12 1 0 4.088900 1.438168 0.534456 13 6 0 2.035425 -1.183443 0.066331 14 1 0 4.072228 -0.988311 0.607219 15 1 0 1.049769 -0.794857 0.231644 16 1 0 2.073128 -2.252764 -0.032637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372941 0.000000 3 H 1.070098 2.114586 0.000000 4 H 1.073818 2.123855 1.809945 0.000000 5 H 2.122588 1.074816 3.042516 2.444028 0.000000 6 H 2.120479 1.072057 2.430928 3.030443 1.815838 7 C 2.987983 2.245046 3.591774 3.685124 2.521310 8 C 3.134635 2.858869 3.372663 3.950547 3.510324 9 H 3.762716 2.714985 4.345908 4.495157 2.800990 10 H 2.968466 2.388485 3.792778 3.365085 2.333248 11 C 2.784259 3.154883 2.835463 3.433580 3.919489 12 H 3.927600 3.553869 3.969422 4.847274 4.263746 13 C 2.156879 2.913257 2.467171 2.408803 3.510470 14 H 3.443309 3.961998 3.166244 4.112638 4.838013 15 H 2.377573 2.865950 3.059166 2.366445 3.131660 16 H 2.592220 3.670819 2.653940 2.567659 4.281414 6 7 8 9 10 6 H 0.000000 7 C 2.500113 0.000000 8 C 2.960027 1.371761 0.000000 9 H 2.664609 1.074050 2.125307 0.000000 10 H 3.015189 1.072193 2.130036 1.807838 0.000000 11 C 3.498876 2.424449 1.409369 3.393127 2.735382 12 H 3.342405 2.116680 1.074418 2.439380 3.055676 13 C 3.618203 2.824608 2.419207 3.890919 2.650748 14 H 4.144558 3.371130 2.141955 4.243045 3.794701 15 H 3.753140 2.642403 2.724469 3.675430 2.072735 16 H 4.381938 3.893455 3.395014 4.954734 3.679861 11 12 13 14 15 11 C 0.000000 12 H 2.136070 0.000000 13 C 1.373750 3.362848 0.000000 14 H 1.074039 2.427627 2.116413 0.000000 15 H 2.127362 3.783439 1.072308 3.051841 0.000000 16 H 2.134643 4.243573 1.074552 2.450440 1.800722 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 1.554384 0.566034 -0.269384 2 6 0 1.483058 -0.803171 -0.197567 3 1 0 1.446127 1.048252 -1.218519 4 1 0 2.124864 1.112271 0.458120 5 1 0 1.936720 -1.318477 0.629403 6 1 0 1.372118 -1.378427 -1.095386 7 6 0 -0.578373 -1.392232 0.468571 8 6 0 -1.364762 -0.575606 -0.303726 9 1 0 -0.604817 -2.456847 0.329002 10 1 0 -0.239452 -1.074053 1.434745 11 6 0 -1.217734 0.825735 -0.272910 12 1 0 -1.949276 -1.004244 -1.096814 13 6 0 -0.264081 1.414335 0.521626 14 1 0 -1.694308 1.409249 -1.038383 15 1 0 -0.010054 0.985627 1.471112 16 1 0 -0.056868 2.466079 0.447066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426162 3.6295558 2.3587500 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4857060519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602428964 A.U. after 14 cycles Convg = 0.3618D-08 -V/T = 2.0020 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 -0.001079497 -0.002502102 0.000661051 2 6 0.000661392 0.005314128 -0.000515173 3 1 0.000099290 -0.000997964 -0.001148171 4 1 -0.000202170 0.000146814 -0.000025878 5 1 0.001019916 0.000002555 -0.000654076 6 1 -0.000953139 0.000366240 0.001428358 7 6 0.000609477 -0.003223759 -0.000730571 8 6 -0.001765008 -0.012128133 -0.000589550 9 1 0.000168998 -0.000024441 0.000122193 10 1 0.001170980 0.000608985 0.000127991 11 6 -0.002325413 0.011068146 -0.000953826 12 1 -0.000318487 0.000283398 -0.000029559 13 6 0.000154946 0.000678789 0.000868929 14 1 0.000236000 0.000499917 0.000027307 15 1 0.000639542 -0.000141685 -0.000534479 16 1 0.001883171 0.000049113 0.001945455 ------------------------------------------------------------------- Cartesian Forces: Max 0.012128133 RMS 0.002684821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011587542 RMS 0.001186925 Search for a saddle point. Step number 19 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02524 0.00074 0.00627 0.00951 0.01138 Eigenvalues --- 0.01228 0.01486 0.01574 0.01681 0.01826 Eigenvalues --- 0.02074 0.02196 0.02589 0.02636 0.02820 Eigenvalues --- 0.02988 0.03280 0.04100 0.04229 0.04992 Eigenvalues --- 0.06050 0.07030 0.07532 0.07610 0.08431 Eigenvalues --- 0.08974 0.10659 0.11922 0.24697 0.27590 Eigenvalues --- 0.29436 0.29841 0.32988 0.34103 0.39073 Eigenvalues --- 0.39249 0.39676 0.39997 0.40034 0.46241 Eigenvalues --- 0.51094 0.64277 Eigenvectors required to have negative eigenvalues: R5 R9 R13 D65 D7 1 0.38628 0.37327 0.20805 0.19821 -0.19300 R6 D47 D1 R11 R15 1 0.19065 -0.18869 0.18775 0.16631 0.15421 RFO step: Lambda0=7.630197522D-05 Lambda=-1.41986794D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02286089 RMS(Int)= 0.00046471 Iteration 2 RMS(Cart)= 0.00040864 RMS(Int)= 0.00021209 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00021209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59448 0.00277 0.00000 0.00751 0.00744 2.60193 R2 2.02219 0.00029 0.00000 0.00137 0.00159 2.02378 R3 2.02922 0.00008 0.00000 0.00009 0.00009 2.02931 R4 5.26149 -0.00046 0.00000 0.03599 0.03533 5.29682 R5 4.07591 0.00053 0.00000 0.07624 0.07568 4.15159 R6 4.49296 -0.00011 0.00000 0.01174 0.01192 4.50488 R7 2.03111 -0.00084 0.00000 -0.00198 -0.00196 2.02915 R8 2.02589 -0.00105 0.00000 -0.00236 -0.00241 2.02349 R9 4.24252 -0.00116 0.00000 -0.02619 -0.02629 4.21623 R10 5.40248 -0.00078 0.00000 -0.02988 -0.02998 5.37250 R11 4.51358 -0.00041 0.00000 0.00781 0.00768 4.52127 R12 5.35825 0.00084 0.00000 0.05184 0.05200 5.41025 R13 4.66228 0.00062 0.00000 0.03434 0.03457 4.69685 R14 4.76459 0.00007 0.00000 -0.02970 -0.02957 4.73502 R15 4.72453 -0.00066 0.00000 -0.01977 -0.01970 4.70483 R16 5.59364 0.00059 0.00000 -0.04799 -0.04790 5.54574 R17 2.59225 -0.00207 0.00000 -0.00779 -0.00758 2.58467 R18 2.02966 -0.00003 0.00000 0.00017 0.00017 2.02983 R19 2.02615 -0.00083 0.00000 -0.00384 -0.00362 2.02253 R20 2.66332 -0.01159 0.00000 -0.03827 -0.03821 2.62511 R21 2.03036 -0.00015 0.00000 0.00031 0.00031 2.03067 R22 2.59601 -0.00203 0.00000 -0.00847 -0.00814 2.58788 R23 2.02964 -0.00003 0.00000 0.00103 0.00103 2.03067 R24 2.02637 -0.00028 0.00000 -0.00319 -0.00275 2.02362 R25 2.03061 -0.00016 0.00000 -0.00027 -0.00027 2.03034 A1 2.08351 0.00019 0.00000 0.01058 0.01065 2.09416 A2 2.09378 0.00063 0.00000 -0.00446 -0.00444 2.08934 A3 1.61217 -0.00113 0.00000 -0.01457 -0.01463 1.59754 A4 1.90630 -0.00103 0.00000 0.00382 0.00308 1.90938 A5 1.67450 -0.00029 0.00000 0.02617 0.02601 1.70052 A6 2.01023 -0.00065 0.00000 -0.00272 -0.00278 2.00745 A7 2.09810 -0.00015 0.00000 -0.02580 -0.02635 2.07175 A8 2.07414 0.00021 0.00000 0.00287 0.00245 2.07659 A9 1.57017 0.00062 0.00000 0.00741 0.00765 1.57782 A10 1.33238 0.00024 0.00000 -0.01433 -0.01381 1.31857 A11 0.83569 -0.00027 0.00000 -0.00511 -0.00481 0.83089 A12 2.09030 0.00041 0.00000 -0.00218 -0.00222 2.08808 A13 2.09059 0.00019 0.00000 0.00907 0.00916 2.09975 A14 1.90169 -0.00176 0.00000 -0.00367 -0.00398 1.89771 A15 1.54122 -0.00155 0.00000 0.00682 0.00673 1.54795 A16 1.75821 -0.00106 0.00000 -0.01627 -0.01642 1.74179 A17 2.01615 -0.00039 0.00000 -0.00559 -0.00560 2.01055 A18 2.07966 0.00036 0.00000 0.00243 0.00234 2.08201 A19 1.29138 0.00061 0.00000 0.00725 0.00738 1.29876 A20 2.02289 0.00017 0.00000 0.00509 0.00505 2.02794 A21 0.81759 -0.00038 0.00000 0.00154 0.00163 0.81922 A22 1.81742 -0.00046 0.00000 -0.00939 -0.00940 1.80802 A23 0.73996 -0.00041 0.00000 0.00187 0.00185 0.74181 A24 2.20229 0.00053 0.00000 0.00522 0.00492 2.20722 A25 1.63268 -0.00014 0.00000 -0.01837 -0.01838 1.61430 A26 1.17940 0.00034 0.00000 0.02381 0.02388 1.20327 A27 1.51416 -0.00057 0.00000 -0.00459 -0.00453 1.50963 A28 1.89173 0.00016 0.00000 0.02137 0.02129 1.91302 A29 2.09764 -0.00026 0.00000 -0.00429 -0.00433 2.09331 A30 2.10816 0.00031 0.00000 0.00129 0.00135 2.10951 A31 2.00317 -0.00037 0.00000 0.00089 0.00085 2.00402 A32 1.54521 0.00163 0.00000 0.01889 0.01879 1.56400 A33 2.13836 -0.00054 0.00000 -0.01729 -0.01733 2.12103 A34 1.75083 0.00152 0.00000 0.01508 0.01487 1.76571 A35 1.76949 -0.00033 0.00000 -0.01999 -0.01994 1.74955 A36 2.11742 0.00111 0.00000 0.00740 0.00729 2.12471 A37 2.08283 -0.00042 0.00000 -0.00799 -0.00802 2.07481 A38 2.05960 -0.00058 0.00000 0.00167 0.00179 2.06139 A39 1.58195 0.00106 0.00000 -0.00939 -0.00944 1.57251 A40 2.08675 -0.00012 0.00000 0.01419 0.01420 2.10095 A41 1.74035 0.00113 0.00000 0.00278 0.00248 1.74283 A42 1.70777 -0.00019 0.00000 0.01499 0.01530 1.72307 A43 2.10725 0.00122 0.00000 0.01632 0.01621 2.12346 A44 2.06954 -0.00082 0.00000 -0.00548 -0.00546 2.06407 A45 2.07997 -0.00025 0.00000 -0.00793 -0.00796 2.07201 A46 1.76902 0.00106 0.00000 0.04431 0.04408 1.81310 A47 1.98340 -0.00033 0.00000 -0.03554 -0.03599 1.94741 A48 1.53341 0.00031 0.00000 0.01774 0.01846 1.55187 A49 2.10050 0.00051 0.00000 0.00969 0.00999 2.11049 A50 2.10959 -0.00119 0.00000 -0.02091 -0.02101 2.08859 A51 1.99004 0.00030 0.00000 0.01167 0.01164 2.00168 D1 2.74472 0.00022 0.00000 -0.02126 -0.02113 2.72359 D2 0.05631 -0.00020 0.00000 -0.02306 -0.02305 0.03326 D3 -1.72815 0.00028 0.00000 -0.02834 -0.02827 -1.75642 D4 -1.39181 -0.00024 0.00000 -0.01455 -0.01460 -1.40641 D5 -2.18428 0.00037 0.00000 -0.02190 -0.02169 -2.20597 D6 0.08080 0.00001 0.00000 -0.02852 -0.02852 0.05228 D7 -2.60760 -0.00042 0.00000 -0.03032 -0.03044 -2.63805 D8 1.89112 0.00007 0.00000 -0.03560 -0.03566 1.85546 D9 2.22746 -0.00045 0.00000 -0.02181 -0.02199 2.20547 D10 1.43499 0.00016 0.00000 -0.02916 -0.02908 1.40591 D11 -2.11010 0.00029 0.00000 -0.01927 -0.01894 -2.12903 D12 1.48468 -0.00014 0.00000 -0.02108 -0.02086 1.46382 D13 -0.29978 0.00035 0.00000 -0.02635 -0.02608 -0.32586 D14 0.03656 -0.00017 0.00000 -0.01257 -0.01240 0.02415 D15 -0.75592 0.00044 0.00000 -0.01991 -0.01949 -0.77541 D16 -1.69162 -0.00038 0.00000 -0.03818 -0.03798 -1.72960 D17 1.90316 -0.00081 0.00000 -0.03998 -0.03990 1.86326 D18 0.11870 -0.00032 0.00000 -0.04526 -0.04512 0.07358 D19 0.45503 -0.00084 0.00000 -0.03147 -0.03145 0.42359 D20 -0.33744 -0.00023 0.00000 -0.03882 -0.03854 -0.37597 D21 -1.27426 -0.00009 0.00000 -0.02691 -0.02723 -1.30149 D22 2.32052 -0.00052 0.00000 -0.02871 -0.02915 2.29136 D23 0.53606 -0.00003 0.00000 -0.03399 -0.03438 0.50168 D24 0.87240 -0.00055 0.00000 -0.02020 -0.02070 0.85170 D25 0.07992 0.00006 0.00000 -0.02755 -0.02779 0.05213 D26 -0.07418 0.00004 0.00000 0.02487 0.02475 -0.04943 D27 -2.23486 0.00036 0.00000 0.03242 0.03243 -2.20243 D28 -2.28033 -0.00003 0.00000 0.03945 0.03945 -2.24088 D29 1.84217 0.00029 0.00000 0.04701 0.04713 1.88930 D30 -1.74741 -0.00060 0.00000 -0.02388 -0.02419 -1.77160 D31 2.37510 -0.00028 0.00000 -0.01633 -0.01651 2.35859 D32 3.09918 0.00192 0.00000 0.06386 0.06387 -3.12014 D33 0.97127 0.00121 0.00000 0.06481 0.06482 1.03608 D34 2.97011 -0.00084 0.00000 0.02711 0.02712 2.99724 D35 -0.07223 0.00003 0.00000 0.02332 0.02350 -0.04873 D36 2.06989 0.00031 0.00000 0.03284 0.03283 2.10272 D37 2.08359 -0.00037 0.00000 0.02596 0.02604 2.10964 D38 -2.05747 -0.00009 0.00000 0.03548 0.03538 -2.02209 D39 1.78576 0.00019 0.00000 -0.00675 -0.00655 1.77921 D40 -2.35531 0.00046 0.00000 0.00277 0.00278 -2.35252 D41 0.92841 0.00077 0.00000 0.05721 0.05721 0.98562 D42 1.85625 -0.00031 0.00000 0.02323 0.02315 1.87940 D43 -0.87608 -0.00079 0.00000 -0.03874 -0.03888 -0.91495 D44 2.03052 -0.00036 0.00000 -0.03321 -0.03340 1.99712 D45 -2.98683 -0.00083 0.00000 -0.00877 -0.00872 -2.99554 D46 -0.08023 -0.00040 0.00000 -0.00324 -0.00324 -0.08347 D47 0.58011 0.00014 0.00000 -0.00323 -0.00315 0.57696 D48 -2.79648 0.00057 0.00000 0.00230 0.00233 -2.79415 D49 0.03558 0.00002 0.00000 -0.01161 -0.01165 0.02393 D50 0.38583 0.00006 0.00000 -0.02062 -0.02079 0.36504 D51 -0.68428 -0.00038 0.00000 -0.01511 -0.01500 -0.69928 D52 2.21034 0.00026 0.00000 -0.00295 -0.00297 2.20737 D53 -0.27226 0.00017 0.00000 -0.01761 -0.01770 -0.28997 D54 0.07798 0.00021 0.00000 -0.02662 -0.02684 0.05114 D55 -0.99212 -0.00023 0.00000 -0.02111 -0.02105 -1.01317 D56 1.90249 0.00041 0.00000 -0.00895 -0.00902 1.89347 D57 0.73655 0.00027 0.00000 0.00039 0.00029 0.73684 D58 1.08680 0.00031 0.00000 -0.00863 -0.00885 1.07795 D59 0.01669 -0.00013 0.00000 -0.00312 -0.00305 0.01364 D60 2.91131 0.00051 0.00000 0.00905 0.00897 2.92028 D61 -2.17307 -0.00017 0.00000 -0.00380 -0.00386 -2.17693 D62 -1.82282 -0.00013 0.00000 -0.01281 -0.01300 -1.83582 D63 -2.89293 -0.00057 0.00000 -0.00730 -0.00720 -2.90013 D64 0.00169 0.00007 0.00000 0.00486 0.00482 0.00651 D65 -0.60118 0.00053 0.00000 0.02240 0.02245 -0.57872 D66 2.99237 0.00141 0.00000 0.01828 0.01797 3.01034 D67 2.78885 -0.00004 0.00000 0.00980 0.01001 2.79885 D68 0.09921 0.00084 0.00000 0.00567 0.00552 0.10473 Item Value Threshold Converged? Maximum Force 0.011588 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.102060 0.001800 NO RMS Displacement 0.022804 0.001200 NO Predicted change in Energy=-7.249208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835708 -0.561442 -2.006352 2 6 0 1.754575 0.812027 -2.059257 3 1 0 2.739734 -1.055867 -2.298236 4 1 0 0.943694 -1.151418 -2.103448 5 1 0 0.794336 1.284181 -2.148773 6 1 0 2.581507 1.388664 -2.420162 7 6 0 2.039935 1.626388 -0.001746 8 6 0 3.133469 0.924048 0.424446 9 1 0 2.111241 2.686763 -0.157604 10 1 0 1.049428 1.264830 0.181734 11 6 0 3.136206 -0.464190 0.474739 12 1 0 4.073073 1.436089 0.522876 13 6 0 2.048881 -1.199826 0.084942 14 1 0 4.075677 -0.966392 0.615862 15 1 0 1.054156 -0.830615 0.229626 16 1 0 2.125664 -2.269599 0.021371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376880 0.000000 3 H 1.070941 2.125247 0.000000 4 H 1.073866 2.124758 1.809097 0.000000 5 H 2.123927 1.073780 3.046759 2.440596 0.000000 6 H 2.128466 1.070784 2.452679 3.038874 1.810676 7 C 2.974350 2.231135 3.599733 3.651727 2.505663 8 C 3.130438 2.843004 3.389408 3.936105 3.496097 9 H 3.747616 2.694092 4.357131 4.458824 2.768796 10 H 2.956556 2.392551 3.793813 3.327385 2.344506 11 C 2.802956 3.155751 2.862981 3.453468 3.927336 12 H 3.923382 3.525946 3.993283 4.835885 4.232127 13 C 2.196927 2.954954 2.485465 2.452108 3.568425 14 H 3.472383 3.963148 3.206979 4.151891 4.845151 15 H 2.383878 2.903075 3.046637 2.357616 3.193220 16 H 2.667121 3.736728 2.689015 2.676236 4.371649 6 7 8 9 10 6 H 0.000000 7 C 2.489689 0.000000 8 C 2.934677 1.367749 0.000000 9 H 2.650544 1.074138 2.119174 0.000000 10 H 3.021996 1.070277 2.125621 1.806790 0.000000 11 C 3.481553 2.408187 1.389151 3.373265 2.725803 12 H 3.299772 2.108338 1.074584 2.424051 3.047644 13 C 3.641362 2.827558 2.408824 3.894650 2.661354 14 H 4.122654 3.353832 2.120886 4.219337 3.784838 15 H 3.778806 2.657472 2.727698 3.693145 2.095997 16 H 4.421738 3.896999 3.373058 4.959614 3.698133 11 12 13 14 15 11 C 0.000000 12 H 2.119221 0.000000 13 C 1.369445 3.352192 0.000000 14 H 1.074583 2.404281 2.108144 0.000000 15 H 2.128210 3.786529 1.070853 3.049131 0.000000 16 H 2.118075 4.216164 1.074407 2.419570 1.806149 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 1.523196 0.673218 -0.254599 2 6 0 1.538750 -0.702668 -0.204639 3 1 0 1.395866 1.173346 -1.192987 4 1 0 2.044885 1.238918 0.494409 5 1 0 2.031850 -1.198905 0.609980 6 1 0 1.454525 -1.277031 -1.104412 7 6 0 -0.460877 -1.417405 0.479911 8 6 0 -1.302494 -0.673270 -0.300269 9 1 0 -0.407580 -2.481936 0.346846 10 1 0 -0.155179 -1.069346 1.444741 11 6 0 -1.279309 0.715562 -0.281653 12 1 0 -1.843145 -1.160050 -1.091137 13 6 0 -0.401255 1.409388 0.507653 14 1 0 -1.807341 1.243683 -1.054311 15 1 0 -0.095544 1.025751 1.459541 16 1 0 -0.326403 2.476626 0.408902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447905 3.6233159 2.3544126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5964746902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603034179 A.U. after 14 cycles Convg = 0.4285D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000907174 0.001255142 -0.001449353 2 6 0.000548755 -0.001620253 0.000650830 3 1 -0.000086884 0.000247208 -0.000448715 4 1 -0.000071463 0.000065880 0.000490029 5 1 0.000048647 0.000057544 -0.000219760 6 1 0.000325976 -0.000265473 0.000633309 7 6 -0.000933214 0.000604894 -0.000839633 8 6 0.001421165 0.004398516 0.000308577 9 1 -0.000305181 0.000021675 -0.000039099 10 1 -0.000365508 -0.000069339 -0.000097771 11 6 0.000778748 -0.004502766 0.000698441 12 1 -0.000054181 0.000248321 -0.000030169 13 6 -0.000106542 -0.000410707 0.000925667 14 1 0.000014822 0.000005297 0.000048688 15 1 0.000026965 -0.000023441 -0.000008124 16 1 -0.000334930 -0.000012498 -0.000622918 ------------------------------------------------------------------- Cartesian Forces: Max 0.004502766 RMS 0.001076481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004480120 RMS 0.000456741 Search for a saddle point. Step number 20 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 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02712 -0.00301 0.00616 0.00922 0.01140 Eigenvalues --- 0.01218 0.01484 0.01558 0.01671 0.01827 Eigenvalues --- 0.02076 0.02198 0.02595 0.02645 0.02823 Eigenvalues --- 0.03008 0.03475 0.04098 0.04461 0.04999 Eigenvalues --- 0.06073 0.07059 0.07546 0.07620 0.08532 Eigenvalues --- 0.08974 0.10684 0.11942 0.25901 0.28071 Eigenvalues --- 0.29508 0.29867 0.33076 0.34148 0.39073 Eigenvalues --- 0.39251 0.39676 0.39998 0.40036 0.46477 Eigenvalues --- 0.51162 0.64328 Eigenvectors required to have negative eigenvalues: R5 R9 R13 D65 D7 1 0.40541 0.34984 0.23097 0.19996 -0.19801 R6 D47 D1 R11 R4 1 0.18968 -0.18018 0.16713 0.16122 0.15548 RFO step: Lambda0=3.022969141D-05 Lambda=-3.34887256D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.03954344 RMS(Int)= 0.00164340 Iteration 2 RMS(Cart)= 0.00136785 RMS(Int)= 0.00081449 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00081449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60193 -0.00115 0.00000 -0.00268 -0.00278 2.59914 R2 2.02378 -0.00003 0.00000 0.00022 0.00046 2.02424 R3 2.02931 -0.00002 0.00000 -0.00057 -0.00057 2.02875 R4 5.29682 0.00052 0.00000 0.07004 0.06892 5.36574 R5 4.15159 0.00036 0.00000 0.01624 0.01566 4.16725 R6 4.50488 0.00007 0.00000 -0.01473 -0.01478 4.49010 R7 2.02915 0.00014 0.00000 0.00020 0.00059 2.02974 R8 2.02349 0.00015 0.00000 -0.00321 -0.00227 2.02122 R9 4.21623 0.00015 0.00000 -0.10619 -0.10746 4.10877 R10 5.37250 0.00036 0.00000 -0.04834 -0.04990 5.32260 R11 4.52127 0.00002 0.00000 -0.04316 -0.04373 4.47754 R12 5.41025 0.00002 0.00000 0.14652 0.14624 5.55649 R13 4.69685 0.00014 0.00000 0.02125 0.02212 4.71897 R14 4.73502 -0.00031 0.00000 -0.11760 -0.11717 4.61785 R15 4.70483 -0.00016 0.00000 -0.03116 -0.03085 4.67398 R16 5.54574 -0.00046 0.00000 -0.06708 -0.06618 5.47955 R17 2.58467 0.00109 0.00000 0.01892 0.01951 2.60419 R18 2.02983 0.00001 0.00000 0.00058 0.00058 2.03041 R19 2.02253 0.00012 0.00000 0.00184 0.00358 2.02611 R20 2.62511 0.00448 0.00000 0.03497 0.03507 2.66018 R21 2.03067 0.00007 0.00000 -0.00090 -0.00090 2.02977 R22 2.58788 0.00059 0.00000 0.00905 0.01034 2.59822 R23 2.03067 0.00002 0.00000 -0.00062 -0.00062 2.03005 R24 2.02362 0.00001 0.00000 -0.00123 -0.00013 2.02349 R25 2.03034 0.00003 0.00000 -0.00011 -0.00011 2.03023 A1 2.09416 -0.00008 0.00000 -0.00819 -0.00749 2.08667 A2 2.08934 -0.00018 0.00000 -0.00029 -0.00055 2.08878 A3 1.59754 0.00038 0.00000 -0.03528 -0.03578 1.56176 A4 1.90938 0.00037 0.00000 -0.00864 -0.01057 1.89882 A5 1.70052 0.00023 0.00000 0.02415 0.02300 1.72352 A6 2.00745 0.00023 0.00000 0.00572 0.00545 2.01290 A7 2.07175 -0.00008 0.00000 -0.00185 -0.00233 2.06942 A8 2.07659 -0.00010 0.00000 0.00206 0.00129 2.07787 A9 1.57782 -0.00019 0.00000 0.01327 0.01403 1.59185 A10 1.31857 -0.00012 0.00000 -0.01841 -0.01718 1.30139 A11 0.83089 0.00005 0.00000 -0.00755 -0.00693 0.82396 A12 2.08808 -0.00027 0.00000 -0.00269 -0.00361 2.08447 A13 2.09975 0.00000 0.00000 -0.01372 -0.01381 2.08594 A14 1.89771 0.00070 0.00000 0.01850 0.01684 1.91456 A15 1.54795 0.00067 0.00000 0.04338 0.04331 1.59126 A16 1.74179 0.00038 0.00000 -0.02583 -0.02687 1.71492 A17 2.01055 0.00017 0.00000 -0.00232 -0.00216 2.00839 A18 2.08201 -0.00004 0.00000 0.00432 0.00305 2.08505 A19 1.29876 -0.00016 0.00000 0.01717 0.01855 1.31730 A20 2.02794 -0.00010 0.00000 0.05517 0.05464 2.08258 A21 0.81922 0.00018 0.00000 0.01065 0.01153 0.83076 A22 1.80802 0.00011 0.00000 -0.01329 -0.01311 1.79491 A23 0.74181 0.00014 0.00000 0.01126 0.01147 0.75328 A24 2.20722 -0.00014 0.00000 0.03755 0.03550 2.24272 A25 1.61430 -0.00006 0.00000 -0.05467 -0.05432 1.55998 A26 1.20327 0.00000 0.00000 0.05047 0.05126 1.25454 A27 1.50963 0.00022 0.00000 0.01635 0.01768 1.52731 A28 1.91302 0.00003 0.00000 0.04099 0.03900 1.95201 A29 2.09331 0.00010 0.00000 0.00288 0.00271 2.09602 A30 2.10951 -0.00005 0.00000 -0.00736 -0.00697 2.10254 A31 2.00402 0.00003 0.00000 -0.00875 -0.00931 1.99471 A32 1.56400 -0.00061 0.00000 0.00359 0.00284 1.56684 A33 2.12103 0.00015 0.00000 -0.00822 -0.00794 2.11309 A34 1.76571 -0.00058 0.00000 -0.01944 -0.02111 1.74460 A35 1.74955 0.00010 0.00000 -0.01197 -0.01046 1.73909 A36 2.12471 -0.00059 0.00000 -0.02079 -0.02060 2.10411 A37 2.07481 0.00014 0.00000 0.00527 0.00479 2.07960 A38 2.06139 0.00040 0.00000 0.01198 0.01198 2.07337 A39 1.57251 -0.00044 0.00000 -0.00868 -0.00927 1.56323 A40 2.10095 0.00013 0.00000 0.02840 0.02845 2.12941 A41 1.74283 -0.00046 0.00000 0.00768 0.00607 1.74890 A42 1.72307 0.00015 0.00000 0.03506 0.03561 1.75868 A43 2.12346 -0.00038 0.00000 -0.00876 -0.00901 2.11445 A44 2.06407 0.00021 0.00000 0.00100 0.00085 2.06492 A45 2.07201 0.00012 0.00000 0.00820 0.00850 2.08051 A46 1.81310 -0.00025 0.00000 -0.01247 -0.01229 1.80081 A47 1.94741 -0.00013 0.00000 -0.02325 -0.02439 1.92303 A48 1.55187 -0.00007 0.00000 -0.03240 -0.03183 1.52003 A49 2.11049 -0.00003 0.00000 -0.00382 -0.00330 2.10719 A50 2.08859 0.00028 0.00000 0.00817 0.00814 2.09672 A51 2.00168 -0.00006 0.00000 -0.00470 -0.00507 1.99661 D1 2.72359 -0.00022 0.00000 -0.09166 -0.09110 2.63249 D2 0.03326 -0.00002 0.00000 -0.04405 -0.04433 -0.01107 D3 -1.75642 -0.00024 0.00000 -0.09568 -0.09596 -1.85238 D4 -1.40641 0.00008 0.00000 -0.05851 -0.05912 -1.46553 D5 -2.20597 -0.00021 0.00000 -0.08609 -0.08456 -2.29053 D6 0.05228 -0.00020 0.00000 -0.08654 -0.08639 -0.03411 D7 -2.63805 0.00000 0.00000 -0.03894 -0.03962 -2.67767 D8 1.85546 -0.00022 0.00000 -0.09056 -0.09125 1.76420 D9 2.20547 0.00010 0.00000 -0.05339 -0.05441 2.15106 D10 1.40591 -0.00019 0.00000 -0.08097 -0.07985 1.32605 D11 -2.12903 -0.00027 0.00000 -0.06371 -0.06282 -2.19185 D12 1.46382 -0.00007 0.00000 -0.01611 -0.01605 1.44778 D13 -0.32586 -0.00029 0.00000 -0.06773 -0.06768 -0.39354 D14 0.02415 0.00003 0.00000 -0.03056 -0.03084 -0.00668 D15 -0.77541 -0.00026 0.00000 -0.05814 -0.05628 -0.83169 D16 -1.72960 -0.00013 0.00000 -0.09727 -0.09664 -1.82625 D17 1.86326 0.00007 0.00000 -0.04967 -0.04987 1.81338 D18 0.07358 -0.00015 0.00000 -0.10129 -0.10151 -0.02793 D19 0.42359 0.00017 0.00000 -0.06412 -0.06467 0.35892 D20 -0.37597 -0.00012 0.00000 -0.09170 -0.09011 -0.46608 D21 -1.30149 -0.00018 0.00000 -0.07875 -0.07931 -1.38080 D22 2.29136 0.00002 0.00000 -0.03115 -0.03254 2.25882 D23 0.50168 -0.00020 0.00000 -0.08277 -0.08417 0.41751 D24 0.85170 0.00012 0.00000 -0.04560 -0.04733 0.80436 D25 0.05213 -0.00017 0.00000 -0.07318 -0.07277 -0.02064 D26 -0.04943 0.00001 0.00000 0.06364 0.06280 0.01337 D27 -2.20243 0.00001 0.00000 0.05751 0.05716 -2.14527 D28 -2.24088 0.00001 0.00000 0.08781 0.08737 -2.15351 D29 1.88930 0.00001 0.00000 0.08168 0.08173 1.97104 D30 -1.77160 0.00006 0.00000 -0.00245 -0.00321 -1.77482 D31 2.35859 0.00006 0.00000 -0.00858 -0.00885 2.34973 D32 -3.12014 -0.00041 0.00000 0.07363 0.07349 -3.04665 D33 1.03608 -0.00022 0.00000 0.07035 0.07070 1.10678 D34 2.99724 0.00058 0.00000 0.10036 0.10041 3.09765 D35 -0.04873 0.00001 0.00000 0.06166 0.06221 0.01348 D36 2.10272 0.00013 0.00000 0.07586 0.07592 2.17865 D37 2.10964 0.00012 0.00000 0.08851 0.08854 2.19818 D38 -2.02209 0.00023 0.00000 0.10271 0.10225 -1.91984 D39 1.77921 -0.00016 0.00000 -0.01942 -0.01816 1.76104 D40 -2.35252 -0.00005 0.00000 -0.00522 -0.00445 -2.35697 D41 0.98562 -0.00014 0.00000 0.05146 0.05158 1.03720 D42 1.87940 0.00030 0.00000 0.08826 0.08732 1.96671 D43 -0.91495 0.00012 0.00000 -0.04836 -0.04973 -0.96468 D44 1.99712 -0.00004 0.00000 -0.06467 -0.06659 1.93052 D45 -2.99554 0.00025 0.00000 -0.00222 -0.00108 -2.99663 D46 -0.08347 0.00009 0.00000 -0.01854 -0.01795 -0.10142 D47 0.57696 0.00001 0.00000 0.03530 0.03599 0.61295 D48 -2.79415 -0.00015 0.00000 0.01899 0.01912 -2.77503 D49 0.02393 -0.00002 0.00000 -0.03057 -0.03045 -0.00653 D50 0.36504 -0.00004 0.00000 -0.04834 -0.04848 0.31656 D51 -0.69928 0.00012 0.00000 -0.00521 -0.00502 -0.70429 D52 2.20737 -0.00007 0.00000 -0.00190 -0.00214 2.20522 D53 -0.28997 -0.00003 0.00000 -0.04958 -0.04879 -0.33876 D54 0.05114 -0.00006 0.00000 -0.06735 -0.06681 -0.01567 D55 -1.01317 0.00011 0.00000 -0.02423 -0.02335 -1.03652 D56 1.89347 -0.00008 0.00000 -0.02092 -0.02047 1.87300 D57 0.73684 -0.00014 0.00000 -0.04466 -0.04513 0.69170 D58 1.07795 -0.00017 0.00000 -0.06243 -0.06316 1.01479 D59 0.01364 -0.00001 0.00000 -0.01930 -0.01970 -0.00606 D60 2.92028 -0.00020 0.00000 -0.01599 -0.01682 2.90345 D61 -2.17693 0.00005 0.00000 -0.02766 -0.02744 -2.20437 D62 -1.83582 0.00003 0.00000 -0.04543 -0.04546 -1.88128 D63 -2.90013 0.00019 0.00000 -0.00230 -0.00200 -2.90213 D64 0.00651 0.00000 0.00000 0.00101 0.00087 0.00738 D65 -0.57872 -0.00005 0.00000 -0.02055 -0.02095 -0.59967 D66 3.01034 -0.00051 0.00000 -0.01851 -0.01911 2.99123 D67 2.79885 0.00013 0.00000 -0.02292 -0.02282 2.77603 D68 0.10473 -0.00033 0.00000 -0.02088 -0.02098 0.08375 Item Value Threshold Converged? Maximum Force 0.004480 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.159032 0.001800 NO RMS Displacement 0.039472 0.001200 NO Predicted change in Energy=-1.125701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.793890 -0.555666 -2.002818 2 6 0 1.794672 0.819240 -2.039944 3 1 0 2.655578 -1.093924 -2.342234 4 1 0 0.864262 -1.088652 -2.068098 5 1 0 0.866181 1.344350 -2.165781 6 1 0 2.659891 1.336213 -2.397920 7 6 0 2.015572 1.606576 -0.025311 8 6 0 3.131829 0.943003 0.435922 9 1 0 2.048157 2.668415 -0.186154 10 1 0 1.034517 1.219739 0.168192 11 6 0 3.158762 -0.463580 0.485352 12 1 0 4.054839 1.482167 0.541112 13 6 0 2.076217 -1.210186 0.084014 14 1 0 4.104899 -0.950123 0.634101 15 1 0 1.078191 -0.856216 0.242868 16 1 0 2.159829 -2.277716 -0.003281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375408 0.000000 3 H 1.071182 2.119607 0.000000 4 H 1.073566 2.122854 1.812179 0.000000 5 H 2.120675 1.074090 3.029563 2.434963 0.000000 6 H 2.117846 1.069584 2.430778 3.035298 1.808687 7 C 2.938532 2.174269 3.615306 3.572499 2.443660 8 C 3.159674 2.816597 3.477648 3.942030 3.473196 9 H 3.709396 2.630635 4.378679 4.365647 2.658784 10 H 2.905511 2.369410 3.779301 3.218486 2.343351 11 C 2.839427 3.143802 2.940370 3.489349 3.943735 12 H 3.966893 3.494235 4.111917 4.857661 4.184949 13 C 2.205215 2.951108 2.497170 2.472891 3.612674 14 H 3.528414 3.952001 3.313576 4.221706 4.857287 15 H 2.376060 2.920912 3.037665 2.332458 3.269407 16 H 2.664116 3.724577 2.667927 2.712165 4.412402 6 7 8 9 10 6 H 0.000000 7 C 2.473361 0.000000 8 C 2.899655 1.378076 0.000000 9 H 2.653467 1.074446 2.130345 0.000000 10 H 3.039792 1.072174 2.132365 1.803244 0.000000 11 C 3.435314 2.419340 1.407709 3.390244 2.728841 12 H 3.256546 2.120123 1.074109 2.441900 3.054551 13 C 3.603445 2.819535 2.423712 3.888100 2.645139 14 H 4.063069 3.367019 2.137772 4.242266 3.788485 15 H 3.779190 2.648763 2.737131 3.680749 2.077756 16 H 4.364039 3.887032 3.392744 4.950770 3.678032 11 12 13 14 15 11 C 0.000000 12 H 2.142894 0.000000 13 C 1.374917 3.372336 0.000000 14 H 1.074256 2.434582 2.117966 0.000000 15 H 2.131135 3.797027 1.070787 3.053333 0.000000 16 H 2.127844 4.245486 1.074352 2.439684 1.803106 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 1.523462 0.704264 -0.226253 2 6 0 1.521438 -0.671076 -0.239757 3 1 0 1.440186 1.241882 -1.149000 4 1 0 2.023897 1.227328 0.566535 5 1 0 2.048430 -1.207197 0.527396 6 1 0 1.426447 -1.188759 -1.170881 7 6 0 -0.386748 -1.408331 0.496941 8 6 0 -1.294336 -0.724165 -0.282348 9 1 0 -0.285875 -2.473364 0.397121 10 1 0 -0.095715 -1.025673 1.455288 11 6 0 -1.315220 0.683379 -0.287848 12 1 0 -1.827261 -1.252515 -1.050820 13 6 0 -0.440833 1.410658 0.484750 14 1 0 -1.871645 1.181645 -1.059953 15 1 0 -0.129876 1.051774 1.444486 16 1 0 -0.375173 2.476508 0.366917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4530864 3.6273483 2.3544142 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4285305383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.602956792 A.U. after 12 cycles Convg = 0.7836D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001485661 -0.006023225 0.004056736 2 6 -0.001025272 0.006096321 0.002065113 3 1 -0.000229702 -0.000779158 0.000811707 4 1 0.000067211 -0.000228101 -0.000851686 5 1 0.000182499 0.000297689 -0.000076790 6 1 0.000710465 0.000946654 -0.000649753 7 6 0.001316278 -0.002369502 -0.001281074 8 6 -0.004271853 -0.013449730 -0.002168630 9 1 0.000646343 0.000093828 0.000617387 10 1 0.000816419 0.000282333 0.000478807 11 6 -0.000877529 0.013869545 -0.001105647 12 1 0.000115402 -0.000674760 0.000339692 13 6 0.000454208 0.001710002 -0.003541909 14 1 -0.000039229 0.000019471 -0.000170943 15 1 0.000067629 0.000175420 0.000750480 16 1 0.000581472 0.000033212 0.000726509 ------------------------------------------------------------------- Cartesian Forces: Max 0.013869545 RMS 0.003317277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013323659 RMS 0.001355956 Search for a saddle point. Step number 21 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 11 12 13 14 15 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03743 0.00177 0.00548 0.00932 0.01135 Eigenvalues --- 0.01223 0.01482 0.01551 0.01704 0.01827 Eigenvalues --- 0.02070 0.02193 0.02594 0.02629 0.02830 Eigenvalues --- 0.03005 0.03545 0.04085 0.04468 0.05006 Eigenvalues --- 0.06083 0.07094 0.07527 0.07592 0.08541 Eigenvalues --- 0.08913 0.10598 0.11834 0.26765 0.28695 Eigenvalues --- 0.29581 0.29809 0.33089 0.34171 0.39072 Eigenvalues --- 0.39253 0.39677 0.39996 0.40034 0.46526 Eigenvalues --- 0.50743 0.64339 Eigenvectors required to have negative eigenvalues: R9 R5 D1 D65 D47 1 0.37581 0.37557 0.19932 0.19781 -0.18570 R6 D7 R13 R11 R14 1 0.18370 -0.18059 0.17985 0.17922 0.15152 RFO step: Lambda0=5.358527343D-04 Lambda=-1.00612704D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01212694 RMS(Int)= 0.00017749 Iteration 2 RMS(Cart)= 0.00015989 RMS(Int)= 0.00008134 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59914 0.00459 0.00000 0.00124 0.00115 2.60030 R2 2.02424 -0.00004 0.00000 -0.00113 -0.00111 2.02313 R3 2.02875 0.00011 0.00000 0.00041 0.00041 2.02915 R4 5.36574 -0.00138 0.00000 -0.01739 -0.01748 5.34826 R5 4.16725 -0.00185 0.00000 0.01928 0.01921 4.18646 R6 4.49010 -0.00022 0.00000 0.02459 0.02460 4.51470 R7 2.02974 -0.00009 0.00000 -0.00035 -0.00038 2.02936 R8 2.02122 0.00051 0.00000 0.00358 0.00367 2.02489 R9 4.10877 -0.00139 0.00000 0.05949 0.05931 4.16809 R10 5.32260 -0.00166 0.00000 0.00438 0.00431 5.32691 R11 4.47754 -0.00038 0.00000 0.03097 0.03103 4.50856 R12 5.55649 0.00035 0.00000 -0.06010 -0.06009 5.49641 R13 4.71897 -0.00079 0.00000 -0.01422 -0.01424 4.70473 R14 4.61785 0.00017 0.00000 0.04264 0.04271 4.66056 R15 4.67398 0.00004 0.00000 0.01832 0.01811 4.69209 R16 5.47955 0.00053 0.00000 -0.01487 -0.01464 5.46491 R17 2.60419 -0.00221 0.00000 -0.01500 -0.01492 2.58927 R18 2.03041 0.00002 0.00000 -0.00019 -0.00019 2.03022 R19 2.02611 -0.00035 0.00000 -0.00215 -0.00203 2.02408 R20 2.66018 -0.01332 0.00000 -0.02560 -0.02551 2.63467 R21 2.02977 -0.00021 0.00000 0.00077 0.00077 2.03055 R22 2.59822 -0.00119 0.00000 -0.00911 -0.00902 2.58920 R23 2.03005 -0.00007 0.00000 0.00034 0.00034 2.03039 R24 2.02349 0.00004 0.00000 0.00022 0.00026 2.02375 R25 2.03023 -0.00005 0.00000 -0.00015 -0.00015 2.03008 A1 2.08667 0.00013 0.00000 0.00926 0.00916 2.09583 A2 2.08878 0.00067 0.00000 0.00167 0.00168 2.09047 A3 1.56176 -0.00150 0.00000 0.00702 0.00697 1.56873 A4 1.89882 -0.00144 0.00000 0.00239 0.00229 1.90111 A5 1.72352 -0.00102 0.00000 -0.00328 -0.00330 1.72022 A6 2.01290 -0.00066 0.00000 -0.00244 -0.00256 2.01034 A7 2.06942 0.00047 0.00000 -0.01817 -0.01813 2.05130 A8 2.07787 0.00042 0.00000 -0.00183 -0.00188 2.07599 A9 1.59185 0.00060 0.00000 -0.00487 -0.00481 1.58704 A10 1.30139 0.00047 0.00000 0.00286 0.00289 1.30429 A11 0.82396 -0.00010 0.00000 -0.00043 -0.00044 0.82352 A12 2.08447 0.00078 0.00000 0.00586 0.00563 2.09010 A13 2.08594 -0.00023 0.00000 0.00750 0.00723 2.09317 A14 1.91456 -0.00176 0.00000 -0.00590 -0.00593 1.90863 A15 1.59126 -0.00185 0.00000 -0.01204 -0.01196 1.57931 A16 1.71492 -0.00100 0.00000 0.00635 0.00640 1.72132 A17 2.00839 -0.00036 0.00000 0.00206 0.00194 2.01034 A18 2.08505 0.00043 0.00000 -0.00813 -0.00822 2.07684 A19 1.31730 0.00051 0.00000 -0.01121 -0.01118 1.30613 A20 2.08258 0.00046 0.00000 -0.02716 -0.02713 2.05545 A21 0.83076 -0.00028 0.00000 -0.00383 -0.00383 0.82693 A22 1.79491 -0.00007 0.00000 0.01264 0.01252 1.80743 A23 0.75328 -0.00002 0.00000 -0.00396 -0.00396 0.74933 A24 2.24272 0.00044 0.00000 -0.02489 -0.02489 2.21783 A25 1.55998 0.00021 0.00000 0.02387 0.02383 1.58382 A26 1.25454 0.00027 0.00000 -0.01628 -0.01629 1.23825 A27 1.52731 -0.00045 0.00000 0.00336 0.00335 1.53066 A28 1.95201 0.00055 0.00000 -0.01379 -0.01388 1.93813 A29 2.09602 -0.00031 0.00000 -0.00432 -0.00432 2.09171 A30 2.10254 0.00002 0.00000 0.00701 0.00687 2.10941 A31 1.99471 -0.00014 0.00000 0.00635 0.00627 2.00098 A32 1.56684 0.00193 0.00000 0.00371 0.00361 1.57045 A33 2.11309 -0.00040 0.00000 -0.00240 -0.00239 2.11069 A34 1.74460 0.00181 0.00000 0.01014 0.01000 1.75460 A35 1.73909 -0.00051 0.00000 -0.00456 -0.00442 1.73468 A36 2.10411 0.00179 0.00000 0.01795 0.01796 2.12206 A37 2.07960 -0.00031 0.00000 -0.00461 -0.00469 2.07491 A38 2.07337 -0.00134 0.00000 -0.01007 -0.01010 2.06327 A39 1.56323 0.00142 0.00000 0.00143 0.00146 1.56469 A40 2.12941 -0.00040 0.00000 -0.01567 -0.01572 2.11368 A41 1.74890 0.00147 0.00000 0.00320 0.00317 1.75207 A42 1.75868 -0.00040 0.00000 -0.01895 -0.01894 1.73974 A43 2.11445 0.00092 0.00000 0.00438 0.00435 2.11881 A44 2.06492 -0.00057 0.00000 0.00016 0.00011 2.06503 A45 2.08051 -0.00025 0.00000 -0.00479 -0.00471 2.07580 A46 1.80081 -0.00001 0.00000 0.00154 0.00149 1.80230 A47 1.92303 0.00073 0.00000 0.00677 0.00671 1.92973 A48 1.52003 -0.00036 0.00000 0.00296 0.00297 1.52300 A49 2.10719 -0.00021 0.00000 0.00116 0.00112 2.10831 A50 2.09672 -0.00035 0.00000 -0.00075 -0.00074 2.09598 A51 1.99661 0.00002 0.00000 0.00416 0.00412 2.00073 D1 2.63249 0.00030 0.00000 0.04299 0.04305 2.67554 D2 -0.01107 -0.00005 0.00000 0.00813 0.00811 -0.00295 D3 -1.85238 0.00054 0.00000 0.03463 0.03466 -1.81772 D4 -1.46553 -0.00015 0.00000 0.02703 0.02694 -1.43858 D5 -2.29053 0.00036 0.00000 0.03374 0.03386 -2.25667 D6 -0.03411 0.00014 0.00000 0.02369 0.02372 -0.01039 D7 -2.67767 -0.00021 0.00000 -0.01116 -0.01121 -2.68888 D8 1.76420 0.00038 0.00000 0.01534 0.01534 1.77954 D9 2.15106 -0.00031 0.00000 0.00773 0.00762 2.15868 D10 1.32605 0.00020 0.00000 0.01445 0.01453 1.34059 D11 -2.19185 0.00040 0.00000 0.02053 0.02061 -2.17124 D12 1.44778 0.00006 0.00000 -0.01433 -0.01432 1.43346 D13 -0.39354 0.00064 0.00000 0.01217 0.01223 -0.38131 D14 -0.00668 -0.00005 0.00000 0.00457 0.00451 -0.00217 D15 -0.83169 0.00047 0.00000 0.01128 0.01143 -0.82026 D16 -1.82625 0.00002 0.00000 0.02739 0.02739 -1.79885 D17 1.81338 -0.00032 0.00000 -0.00747 -0.00754 1.80584 D18 -0.02793 0.00026 0.00000 0.01903 0.01901 -0.00893 D19 0.35892 -0.00043 0.00000 0.01142 0.01129 0.37021 D20 -0.46608 0.00008 0.00000 0.01814 0.01820 -0.44788 D21 -1.38080 0.00013 0.00000 0.02216 0.02216 -1.35864 D22 2.25882 -0.00021 0.00000 -0.01270 -0.01277 2.24605 D23 0.41751 0.00037 0.00000 0.01380 0.01377 0.43128 D24 0.80436 -0.00032 0.00000 0.00620 0.00606 0.81042 D25 -0.02064 0.00020 0.00000 0.01291 0.01297 -0.00767 D26 0.01337 0.00016 0.00000 -0.00900 -0.00898 0.00439 D27 -2.14527 -0.00002 0.00000 -0.00387 -0.00390 -2.14917 D28 -2.15351 0.00020 0.00000 -0.01501 -0.01495 -2.16846 D29 1.97104 0.00002 0.00000 -0.00988 -0.00988 1.96116 D30 -1.77482 0.00011 0.00000 0.00211 0.00209 -1.77273 D31 2.34973 -0.00007 0.00000 0.00724 0.00716 2.35689 D32 -3.04665 0.00096 0.00000 -0.01080 -0.01076 -3.05741 D33 1.10678 0.00033 0.00000 -0.01116 -0.01112 1.09565 D34 3.09765 -0.00143 0.00000 -0.02862 -0.02876 3.06888 D35 0.01348 0.00016 0.00000 -0.00913 -0.00907 0.00441 D36 2.17865 -0.00026 0.00000 -0.01984 -0.01986 2.15878 D37 2.19818 -0.00001 0.00000 -0.01389 -0.01387 2.18430 D38 -1.91984 -0.00042 0.00000 -0.02460 -0.02467 -1.94451 D39 1.76104 0.00055 0.00000 0.01119 0.01140 1.77245 D40 -2.35697 0.00013 0.00000 0.00048 0.00061 -2.35637 D41 1.03720 0.00019 0.00000 0.00081 0.00084 1.03804 D42 1.96671 -0.00048 0.00000 -0.02378 -0.02385 1.94286 D43 -0.96468 -0.00052 0.00000 0.00153 0.00128 -0.96340 D44 1.93052 -0.00006 0.00000 0.01522 0.01509 1.94561 D45 -2.99663 -0.00096 0.00000 -0.00680 -0.00693 -3.00356 D46 -0.10142 -0.00050 0.00000 0.00688 0.00687 -0.09455 D47 0.61295 0.00014 0.00000 -0.03058 -0.03072 0.58223 D48 -2.77503 0.00060 0.00000 -0.01690 -0.01691 -2.79195 D49 -0.00653 -0.00009 0.00000 0.00439 0.00438 -0.00214 D50 0.31656 -0.00008 0.00000 0.00713 0.00709 0.32365 D51 -0.70429 -0.00027 0.00000 -0.01150 -0.01159 -0.71588 D52 2.20522 0.00015 0.00000 -0.01343 -0.01348 2.19175 D53 -0.33876 -0.00033 0.00000 0.00614 0.00617 -0.33258 D54 -0.01567 -0.00032 0.00000 0.00887 0.00888 -0.00679 D55 -1.03652 -0.00052 0.00000 -0.00976 -0.00980 -1.04632 D56 1.87300 -0.00009 0.00000 -0.01168 -0.01169 1.86131 D57 0.69170 0.00021 0.00000 0.02312 0.02321 0.71491 D58 1.01479 0.00021 0.00000 0.02586 0.02592 1.04071 D59 -0.00606 0.00002 0.00000 0.00723 0.00724 0.00118 D60 2.90345 0.00045 0.00000 0.00530 0.00535 2.90881 D61 -2.20437 -0.00039 0.00000 0.00875 0.00878 -2.19559 D62 -1.88128 -0.00038 0.00000 0.01149 0.01148 -1.86980 D63 -2.90213 -0.00058 0.00000 -0.00715 -0.00720 -2.90933 D64 0.00738 -0.00015 0.00000 -0.00907 -0.00908 -0.00170 D65 -0.59967 -0.00031 0.00000 0.01642 0.01644 -0.58323 D66 2.99123 0.00104 0.00000 0.00366 0.00369 2.99492 D67 2.77603 -0.00070 0.00000 0.01771 0.01770 2.79373 D68 0.08375 0.00065 0.00000 0.00494 0.00495 0.08870 Item Value Threshold Converged? Maximum Force 0.013324 0.000450 NO RMS Force 0.001356 0.000300 NO Maximum Displacement 0.049784 0.001800 NO RMS Displacement 0.012130 0.001200 NO Predicted change in Energy=-2.421756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803375 -0.559181 -2.010266 2 6 0 1.787374 0.816060 -2.053673 3 1 0 2.675954 -1.095781 -2.321450 4 1 0 0.881713 -1.105652 -2.080361 5 1 0 0.853982 1.334872 -2.167062 6 1 0 2.650553 1.350196 -2.396876 7 6 0 2.017515 1.614682 -0.010598 8 6 0 3.123719 0.933864 0.425518 9 1 0 2.068142 2.677409 -0.159810 10 1 0 1.032269 1.235451 0.170310 11 6 0 3.150745 -0.459147 0.476598 12 1 0 4.052699 1.464111 0.527615 13 6 0 2.070623 -1.208697 0.090835 14 1 0 4.098699 -0.945811 0.614267 15 1 0 1.072612 -0.852352 0.245331 16 1 0 2.157310 -2.276384 0.009640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376019 0.000000 3 H 1.070593 2.125186 0.000000 4 H 1.073780 2.124596 1.810393 0.000000 5 H 2.124469 1.073892 3.041627 2.442220 0.000000 6 H 2.124358 1.071526 2.447272 3.043051 1.811274 7 C 2.961454 2.205656 3.622180 3.601969 2.466260 8 C 3.147306 2.818880 3.444675 3.932638 3.469003 9 H 3.737620 2.670238 4.390796 4.405415 2.702897 10 H 2.927494 2.385828 3.787507 3.250992 2.346269 11 C 2.830177 3.144392 2.908574 3.479154 3.934788 12 H 3.948925 3.494956 4.070092 4.843591 4.184468 13 C 2.215382 2.962901 2.489637 2.477543 3.612209 14 H 3.508015 3.945164 3.265751 4.199472 4.844119 15 H 2.389075 2.929147 3.036170 2.347221 3.263646 16 H 2.674710 3.735950 2.663981 2.714013 4.413373 6 7 8 9 10 6 H 0.000000 7 C 2.482945 0.000000 8 C 2.891907 1.370181 0.000000 9 H 2.665551 1.074345 2.120566 0.000000 10 H 3.036850 1.071099 2.128438 1.805894 0.000000 11 C 3.432313 2.412951 1.394208 3.378613 2.730094 12 H 3.245249 2.110526 1.074518 2.425512 3.050074 13 C 3.615655 2.825699 2.410724 3.894181 2.656757 14 H 4.054105 3.358260 2.125886 4.224936 3.789195 15 H 3.784491 2.654165 2.725816 3.689773 2.089540 16 H 4.380262 3.893629 3.378253 4.957492 3.691140 11 12 13 14 15 11 C 0.000000 12 H 2.124863 0.000000 13 C 1.370146 3.356084 0.000000 14 H 1.074436 2.411919 2.110967 0.000000 15 H 2.127611 3.785049 1.070924 3.049926 0.000000 16 H 2.123044 4.225175 1.074273 2.430018 1.805543 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 1.531917 0.691880 -0.228002 2 6 0 1.528614 -0.684127 -0.232682 3 1 0 1.429814 1.231882 -1.146774 4 1 0 2.034186 1.221232 0.559726 5 1 0 2.036620 -1.220951 0.546415 6 1 0 1.420966 -1.215352 -1.157009 7 6 0 -0.421627 -1.412974 0.495509 8 6 0 -1.289628 -0.701158 -0.290168 9 1 0 -0.350058 -2.479017 0.383053 10 1 0 -0.119529 -1.043692 1.454478 11 6 0 -1.297541 0.693027 -0.291807 12 1 0 -1.823111 -1.213154 -1.069813 13 6 0 -0.435039 1.412692 0.492714 14 1 0 -1.834929 1.198734 -1.072760 15 1 0 -0.129949 1.045820 1.451465 16 1 0 -0.364184 2.478452 0.377833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434762 3.6228904 2.3538849 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5216495448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603197771 A.U. after 12 cycles Convg = 0.4605D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298213 0.000461337 0.000685108 2 6 0.000239924 -0.000028981 -0.000654763 3 1 0.000215458 0.000024806 0.000122130 4 1 0.000015594 0.000059559 -0.000186787 5 1 0.000117045 -0.000057868 -0.000080458 6 1 -0.000524006 -0.000240682 0.000026006 7 6 0.000242117 -0.000231587 0.000506784 8 6 0.000153812 0.000413300 0.000558546 9 1 -0.000093187 -0.000031252 -0.000207888 10 1 0.000223488 -0.000012719 -0.000101598 11 6 -0.000563002 -0.000526150 -0.000550226 12 1 -0.000027258 0.000059311 -0.000054600 13 6 0.000023989 0.000046720 -0.000101954 14 1 0.000031676 0.000049791 -0.000050049 15 1 0.000099942 0.000003082 -0.000161117 16 1 0.000142622 0.000011334 0.000250866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685108 RMS 0.000279387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000433597 RMS 0.000088298 Search for a saddle point. Step number 22 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 11 12 13 14 15 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03957 0.00178 0.00615 0.00874 0.01139 Eigenvalues --- 0.01223 0.01474 0.01502 0.01768 0.01843 Eigenvalues --- 0.02076 0.02192 0.02588 0.02673 0.02842 Eigenvalues --- 0.03216 0.03574 0.04096 0.04477 0.05021 Eigenvalues --- 0.06066 0.07175 0.07557 0.07616 0.08580 Eigenvalues --- 0.08989 0.10720 0.11905 0.27030 0.28970 Eigenvalues --- 0.29675 0.29891 0.33191 0.34257 0.39073 Eigenvalues --- 0.39256 0.39678 0.39999 0.40036 0.46770 Eigenvalues --- 0.50959 0.64373 Eigenvectors required to have negative eigenvalues: R9 R5 D1 D65 R13 1 0.39674 0.36685 0.19952 0.19608 0.18986 D47 R6 R11 R15 R14 1 -0.18935 0.17280 0.17196 0.16722 0.16558 RFO step: Lambda0=7.320570426D-07 Lambda=-2.86795187D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00553841 RMS(Int)= 0.00003404 Iteration 2 RMS(Cart)= 0.00002698 RMS(Int)= 0.00001604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60030 -0.00036 0.00000 0.00001 0.00001 2.60031 R2 2.02313 0.00014 0.00000 0.00052 0.00053 2.02365 R3 2.02915 -0.00003 0.00000 -0.00009 -0.00009 2.02906 R4 5.34826 -0.00014 0.00000 -0.01560 -0.01563 5.33263 R5 4.18646 0.00003 0.00000 -0.01406 -0.01408 4.17238 R6 4.51470 -0.00010 0.00000 -0.00795 -0.00796 4.50674 R7 2.02936 -0.00017 0.00000 -0.00039 -0.00038 2.02898 R8 2.02489 -0.00043 0.00000 -0.00219 -0.00219 2.02270 R9 4.16809 0.00011 0.00000 0.00571 0.00570 4.17379 R10 5.32691 0.00014 0.00000 0.01191 0.01189 5.33880 R11 4.50856 -0.00005 0.00000 -0.00167 -0.00168 4.50688 R12 5.49641 -0.00017 0.00000 -0.02436 -0.02436 5.47205 R13 4.70473 0.00002 0.00000 -0.00913 -0.00910 4.69563 R14 4.66056 0.00011 0.00000 0.01666 0.01666 4.67722 R15 4.69209 -0.00004 0.00000 -0.00016 -0.00014 4.69194 R16 5.46491 0.00009 0.00000 0.01674 0.01673 5.48165 R17 2.58927 -0.00021 0.00000 0.00029 0.00029 2.58956 R18 2.03022 -0.00001 0.00000 -0.00012 -0.00012 2.03010 R19 2.02408 -0.00015 0.00000 -0.00103 -0.00101 2.02308 R20 2.63467 0.00022 0.00000 0.00104 0.00104 2.63571 R21 2.03055 0.00000 0.00000 -0.00015 -0.00015 2.03039 R22 2.58920 -0.00026 0.00000 0.00001 0.00002 2.58923 R23 2.03039 0.00000 0.00000 0.00009 0.00009 2.03048 R24 2.02375 -0.00005 0.00000 -0.00050 -0.00048 2.02327 R25 2.03008 -0.00002 0.00000 0.00003 0.00003 2.03012 A1 2.09583 -0.00006 0.00000 -0.00280 -0.00279 2.09304 A2 2.09047 -0.00002 0.00000 -0.00041 -0.00045 2.09001 A3 1.56873 0.00011 0.00000 0.00731 0.00730 1.57603 A4 1.90111 0.00010 0.00000 0.00447 0.00444 1.90555 A5 1.72022 0.00011 0.00000 -0.00103 -0.00106 1.71916 A6 2.01034 0.00004 0.00000 -0.00019 -0.00020 2.01014 A7 2.05130 -0.00004 0.00000 0.00413 0.00412 2.05542 A8 2.07599 -0.00002 0.00000 0.00416 0.00414 2.08013 A9 1.58704 0.00002 0.00000 0.00141 0.00142 1.58847 A10 1.30429 0.00001 0.00000 0.00548 0.00552 1.30980 A11 0.82352 -0.00003 0.00000 0.00244 0.00245 0.82597 A12 2.09010 -0.00003 0.00000 -0.00069 -0.00069 2.08941 A13 2.09317 0.00004 0.00000 0.00096 0.00097 2.09414 A14 1.90863 -0.00008 0.00000 -0.00432 -0.00436 1.90427 A15 1.57931 0.00000 0.00000 -0.00711 -0.00711 1.57220 A16 1.72132 -0.00008 0.00000 -0.00004 -0.00007 1.72125 A17 2.01034 -0.00001 0.00000 0.00000 -0.00001 2.01033 A18 2.07684 -0.00002 0.00000 0.00420 0.00419 2.08102 A19 1.30613 0.00007 0.00000 0.00298 0.00300 1.30913 A20 2.05545 0.00001 0.00000 -0.00347 -0.00347 2.05198 A21 0.82693 -0.00008 0.00000 -0.00204 -0.00203 0.82489 A22 1.80743 -0.00013 0.00000 -0.00355 -0.00355 1.80388 A23 0.74933 -0.00013 0.00000 -0.00186 -0.00186 0.74746 A24 2.21783 0.00004 0.00000 0.00082 0.00079 2.21862 A25 1.58382 -0.00012 0.00000 0.00050 0.00050 1.58432 A26 1.23825 0.00000 0.00000 -0.00525 -0.00523 1.23302 A27 1.53066 -0.00003 0.00000 -0.00551 -0.00550 1.52516 A28 1.93813 -0.00014 0.00000 -0.00468 -0.00470 1.93343 A29 2.09171 0.00005 0.00000 0.00300 0.00299 2.09469 A30 2.10941 0.00001 0.00000 -0.00180 -0.00179 2.10762 A31 2.00098 -0.00003 0.00000 -0.00003 -0.00004 2.00094 A32 1.57045 -0.00011 0.00000 -0.00341 -0.00343 1.56703 A33 2.11069 -0.00001 0.00000 0.00214 0.00215 2.11284 A34 1.75460 -0.00014 0.00000 -0.00063 -0.00067 1.75392 A35 1.73468 0.00008 0.00000 0.00343 0.00345 1.73813 A36 2.12206 -0.00013 0.00000 -0.00332 -0.00332 2.11874 A37 2.07491 0.00001 0.00000 0.00109 0.00109 2.07600 A38 2.06327 0.00011 0.00000 0.00171 0.00171 2.06498 A39 1.56469 0.00000 0.00000 0.00325 0.00324 1.56793 A40 2.11368 0.00001 0.00000 -0.00180 -0.00180 2.11188 A41 1.75207 0.00000 0.00000 0.00007 0.00002 1.75209 A42 1.73974 -0.00003 0.00000 -0.00322 -0.00320 1.73655 A43 2.11881 0.00005 0.00000 0.00165 0.00165 2.12046 A44 2.06503 -0.00003 0.00000 -0.00091 -0.00091 2.06412 A45 2.07580 -0.00001 0.00000 -0.00046 -0.00045 2.07534 A46 1.80230 0.00016 0.00000 0.00462 0.00463 1.80693 A47 1.92973 -0.00003 0.00000 0.00489 0.00486 1.93459 A48 1.52300 0.00011 0.00000 0.00751 0.00752 1.53053 A49 2.10831 0.00002 0.00000 0.00049 0.00050 2.10881 A50 2.09598 -0.00012 0.00000 -0.00315 -0.00316 2.09283 A51 2.00073 0.00007 0.00000 0.00060 0.00059 2.00131 D1 2.67554 0.00000 0.00000 0.00567 0.00568 2.68122 D2 -0.00295 0.00001 0.00000 0.00504 0.00504 0.00209 D3 -1.81772 -0.00001 0.00000 0.01051 0.01052 -1.80720 D4 -1.43858 -0.00003 0.00000 0.00556 0.00557 -1.43302 D5 -2.25667 0.00004 0.00000 0.00905 0.00908 -2.24759 D6 -0.01039 0.00007 0.00000 0.01417 0.01416 0.00378 D7 -2.68888 0.00008 0.00000 0.01354 0.01352 -2.67536 D8 1.77954 0.00006 0.00000 0.01901 0.01900 1.79854 D9 2.15868 0.00004 0.00000 0.01406 0.01405 2.17272 D10 1.34059 0.00011 0.00000 0.01755 0.01756 1.35815 D11 -2.17124 0.00003 0.00000 0.00426 0.00426 -2.16698 D12 1.43346 0.00003 0.00000 0.00363 0.00362 1.43708 D13 -0.38131 0.00002 0.00000 0.00910 0.00909 -0.37222 D14 -0.00217 -0.00001 0.00000 0.00415 0.00414 0.00197 D15 -0.82026 0.00007 0.00000 0.00764 0.00766 -0.81260 D16 -1.79885 -0.00001 0.00000 0.00964 0.00966 -1.78919 D17 1.80584 -0.00001 0.00000 0.00901 0.00902 1.81486 D18 -0.00893 -0.00002 0.00000 0.01449 0.01450 0.00557 D19 0.37021 -0.00005 0.00000 0.00953 0.00955 0.37976 D20 -0.44788 0.00003 0.00000 0.01303 0.01306 -0.43482 D21 -1.35864 0.00000 0.00000 0.00842 0.00841 -1.35024 D22 2.24605 0.00001 0.00000 0.00779 0.00777 2.25382 D23 0.43128 -0.00001 0.00000 0.01327 0.01324 0.44452 D24 0.81042 -0.00004 0.00000 0.00831 0.00829 0.81871 D25 -0.00767 0.00004 0.00000 0.01181 0.01180 0.00414 D26 0.00439 0.00002 0.00000 -0.00837 -0.00839 -0.00399 D27 -2.14917 0.00005 0.00000 -0.00889 -0.00888 -2.15805 D28 -2.16846 -0.00003 0.00000 -0.01434 -0.01438 -2.18284 D29 1.96116 0.00001 0.00000 -0.01486 -0.01488 1.94628 D30 -1.77273 -0.00003 0.00000 0.00044 0.00042 -1.77231 D31 2.35689 0.00000 0.00000 -0.00007 -0.00007 2.35682 D32 -3.05741 0.00010 0.00000 -0.01036 -0.01037 -3.06778 D33 1.09565 0.00009 0.00000 -0.01155 -0.01152 1.08413 D34 3.06888 0.00010 0.00000 -0.00850 -0.00849 3.06039 D35 0.00441 0.00002 0.00000 -0.00843 -0.00840 -0.00399 D36 2.15878 0.00007 0.00000 -0.00793 -0.00791 2.15087 D37 2.18430 -0.00002 0.00000 -0.01244 -0.01244 2.17186 D38 -1.94451 0.00003 0.00000 -0.01194 -0.01195 -1.95646 D39 1.77245 -0.00007 0.00000 -0.00147 -0.00145 1.77100 D40 -2.35637 -0.00002 0.00000 -0.00097 -0.00096 -2.35733 D41 1.03804 -0.00001 0.00000 -0.01151 -0.01149 1.02655 D42 1.94286 0.00006 0.00000 -0.00818 -0.00819 1.93468 D43 -0.96340 0.00001 0.00000 0.00957 0.00957 -0.95383 D44 1.94561 -0.00005 0.00000 0.00721 0.00720 1.95281 D45 -3.00356 0.00010 0.00000 0.00451 0.00452 -2.99903 D46 -0.09455 0.00005 0.00000 0.00215 0.00215 -0.09239 D47 0.58223 0.00003 0.00000 0.00147 0.00148 0.58371 D48 -2.79195 -0.00003 0.00000 -0.00088 -0.00088 -2.79283 D49 -0.00214 -0.00001 0.00000 0.00409 0.00409 0.00195 D50 0.32365 0.00003 0.00000 0.00784 0.00783 0.33148 D51 -0.71588 -0.00003 0.00000 0.00240 0.00240 -0.71348 D52 2.19175 -0.00001 0.00000 0.00373 0.00372 2.19547 D53 -0.33258 0.00008 0.00000 0.00742 0.00742 -0.32516 D54 -0.00679 0.00012 0.00000 0.01117 0.01117 0.00438 D55 -1.04632 0.00006 0.00000 0.00573 0.00574 -1.04058 D56 1.86131 0.00008 0.00000 0.00706 0.00705 1.86836 D57 0.71491 -0.00004 0.00000 0.00070 0.00069 0.71561 D58 1.04071 0.00000 0.00000 0.00445 0.00444 1.04514 D59 0.00118 -0.00006 0.00000 -0.00099 -0.00099 0.00018 D60 2.90881 -0.00004 0.00000 0.00034 0.00032 2.90913 D61 -2.19559 0.00003 0.00000 0.00312 0.00312 -2.19247 D62 -1.86980 0.00007 0.00000 0.00687 0.00687 -1.86293 D63 -2.90933 0.00001 0.00000 0.00142 0.00143 -2.90789 D64 -0.00170 0.00003 0.00000 0.00275 0.00275 0.00105 D65 -0.58323 0.00005 0.00000 0.00124 0.00122 -0.58201 D66 2.99492 0.00012 0.00000 0.00654 0.00652 3.00145 D67 2.79373 0.00003 0.00000 -0.00004 -0.00004 2.79369 D68 0.08870 0.00010 0.00000 0.00526 0.00525 0.09395 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.023689 0.001800 NO RMS Displacement 0.005539 0.001200 NO Predicted change in Energy=-1.406841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808402 -0.558686 -2.006416 2 6 0 1.781363 0.816241 -2.054248 3 1 0 2.687704 -1.086712 -2.314287 4 1 0 0.891982 -1.112658 -2.085091 5 1 0 0.843367 1.326520 -2.166473 6 1 0 2.638017 1.356406 -2.400733 7 6 0 2.022213 1.615644 -0.009453 8 6 0 3.127369 0.932986 0.426930 9 1 0 2.072381 2.677776 -0.162569 10 1 0 1.037555 1.236830 0.172362 11 6 0 3.148310 -0.460780 0.475161 12 1 0 4.057894 1.460464 0.528455 13 6 0 2.065984 -1.206704 0.088502 14 1 0 4.094474 -0.950981 0.612955 15 1 0 1.069079 -0.847799 0.242448 16 1 0 2.151191 -2.274909 0.012478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376024 0.000000 3 H 1.070872 2.123747 0.000000 4 H 1.073732 2.124288 1.810475 0.000000 5 H 2.123890 1.073692 3.040906 2.441019 0.000000 6 H 2.123987 1.070368 2.445151 3.040484 1.810121 7 C 2.959948 2.208674 3.613567 3.609616 2.475077 8 C 3.144190 2.825174 3.433185 3.935970 3.478113 9 H 3.734185 2.669917 4.379484 4.410988 2.711457 10 H 2.926629 2.384940 3.782230 3.261499 2.348596 11 C 2.821908 3.145988 2.895682 3.474313 3.935154 12 H 3.944965 3.502567 4.055455 4.845057 4.196875 13 C 2.207931 2.960522 2.484820 2.472171 3.605125 14 H 3.498732 3.948105 3.250565 4.190650 4.845816 15 H 2.384864 2.924241 3.035444 2.349245 3.252923 16 H 2.671865 3.736755 2.667114 2.708548 4.407779 6 7 8 9 10 6 H 0.000000 7 C 2.482869 0.000000 8 C 2.900763 1.370336 0.000000 9 H 2.659951 1.074283 2.122451 0.000000 10 H 3.032589 1.070565 2.127075 1.805373 0.000000 11 C 3.439961 2.411324 1.394758 3.378588 2.725592 12 H 3.256842 2.111260 1.074438 2.429326 3.049469 13 C 3.618431 2.824386 2.412332 3.892590 2.652462 14 H 4.065418 3.356967 2.125849 4.225894 3.784891 15 H 3.782392 2.653388 2.727963 3.687862 2.086044 16 H 4.387144 3.892752 3.378651 4.956403 3.687554 11 12 13 14 15 11 C 0.000000 12 H 2.126349 0.000000 13 C 1.370159 3.357834 0.000000 14 H 1.074482 2.413203 2.110739 0.000000 15 H 2.127707 3.787200 1.070668 3.049744 0.000000 16 H 2.121175 4.225489 1.074291 2.426871 1.805684 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 1.526750 0.690325 -0.232598 2 6 0 1.531354 -0.685684 -0.228399 3 1 0 1.417981 1.221330 -1.156161 4 1 0 2.035589 1.227195 0.545704 5 1 0 2.040965 -1.213798 0.555315 6 1 0 1.428203 -1.223786 -1.147906 7 6 0 -0.425302 -1.412991 0.493239 8 6 0 -1.293088 -0.699282 -0.291227 9 1 0 -0.350959 -2.478720 0.380185 10 1 0 -0.123213 -1.043569 1.451561 11 6 0 -1.294573 0.695474 -0.289847 12 1 0 -1.827712 -1.208700 -1.071667 13 6 0 -0.429188 1.411392 0.494951 14 1 0 -1.831375 1.204499 -1.069109 15 1 0 -0.123702 1.042475 1.452505 16 1 0 -0.361496 2.477672 0.382852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4462128 3.6255744 2.3553951 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5733191024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603207252 A.U. after 11 cycles Convg = 0.3617D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130364 -0.000306272 0.000031897 2 6 -0.000159516 0.000043750 0.000448336 3 1 -0.000086268 -0.000047133 -0.000019297 4 1 -0.000012002 -0.000022794 0.000011438 5 1 -0.000037474 0.000081073 -0.000025491 6 1 0.000251986 0.000145956 -0.000137339 7 6 0.000069977 -0.000029053 -0.000218699 8 6 -0.000190115 -0.000473204 -0.000173518 9 1 0.000069290 0.000000847 0.000084380 10 1 -0.000199324 -0.000003388 0.000032986 11 6 0.000242206 0.000594211 0.000177242 12 1 0.000013090 -0.000035924 0.000011021 13 6 0.000065254 0.000073199 -0.000213463 14 1 -0.000008306 -0.000007077 0.000010157 15 1 -0.000092542 -0.000007390 0.000071127 16 1 -0.000056619 -0.000006802 -0.000090776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594211 RMS 0.000169872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000465589 RMS 0.000061659 Search for a saddle point. Step number 23 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 11 12 13 14 15 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04165 0.00190 0.00569 0.00838 0.01139 Eigenvalues --- 0.01221 0.01424 0.01494 0.01777 0.01849 Eigenvalues --- 0.02084 0.02189 0.02583 0.02686 0.02841 Eigenvalues --- 0.03320 0.03598 0.04091 0.04478 0.05023 Eigenvalues --- 0.06039 0.07209 0.07559 0.07619 0.08577 Eigenvalues --- 0.08992 0.10727 0.11922 0.27132 0.29149 Eigenvalues --- 0.29777 0.29916 0.33206 0.34244 0.39073 Eigenvalues --- 0.39257 0.39678 0.39999 0.40036 0.46701 Eigenvalues --- 0.51001 0.64385 Eigenvectors required to have negative eigenvalues: R9 R5 R13 R15 D65 1 0.40232 0.36852 0.19478 0.19088 0.18922 D47 D1 R11 D7 R6 1 -0.18915 0.18602 0.16556 -0.16488 0.16445 RFO step: Lambda0=1.771378362D-06 Lambda=-4.21621884D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158006 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60031 0.00020 0.00000 -0.00017 -0.00017 2.60014 R2 2.02365 -0.00003 0.00000 -0.00018 -0.00018 2.02348 R3 2.02906 0.00002 0.00000 0.00005 0.00005 2.02911 R4 5.33263 0.00001 0.00000 0.00390 0.00390 5.33653 R5 4.17238 -0.00013 0.00000 0.00312 0.00312 4.17550 R6 4.50674 0.00000 0.00000 0.00179 0.00179 4.50853 R7 2.02898 0.00008 0.00000 0.00015 0.00015 2.02913 R8 2.02270 0.00024 0.00000 0.00088 0.00088 2.02358 R9 4.17379 -0.00009 0.00000 0.00170 0.00170 4.17549 R10 5.33880 -0.00009 0.00000 -0.00168 -0.00168 5.33712 R11 4.50688 0.00000 0.00000 0.00115 0.00115 4.50803 R12 5.47205 0.00008 0.00000 0.00540 0.00540 5.47744 R13 4.69563 -0.00007 0.00000 0.00072 0.00072 4.69635 R14 4.67722 -0.00002 0.00000 -0.00241 -0.00241 4.67481 R15 4.69194 0.00003 0.00000 0.00312 0.00312 4.69506 R16 5.48165 0.00001 0.00000 -0.00263 -0.00263 5.47902 R17 2.58956 -0.00002 0.00000 -0.00053 -0.00053 2.58903 R18 2.03010 -0.00001 0.00000 0.00002 0.00002 2.03012 R19 2.02308 0.00015 0.00000 0.00045 0.00045 2.02353 R20 2.63571 -0.00047 0.00000 -0.00056 -0.00056 2.63516 R21 2.03039 -0.00001 0.00000 0.00006 0.00006 2.03045 R22 2.58923 0.00010 0.00000 -0.00018 -0.00018 2.58905 R23 2.03048 0.00000 0.00000 -0.00002 -0.00002 2.03045 R24 2.02327 0.00006 0.00000 0.00024 0.00024 2.02351 R25 2.03012 0.00001 0.00000 0.00000 0.00000 2.03012 A1 2.09304 0.00002 0.00000 0.00092 0.00092 2.09396 A2 2.09001 0.00002 0.00000 0.00009 0.00008 2.09010 A3 1.57603 -0.00008 0.00000 -0.00165 -0.00165 1.57438 A4 1.90555 -0.00007 0.00000 -0.00079 -0.00080 1.90475 A5 1.71916 -0.00006 0.00000 0.00075 0.00075 1.71991 A6 2.01014 -0.00003 0.00000 -0.00006 -0.00006 2.01009 A7 2.05542 0.00004 0.00000 -0.00169 -0.00169 2.05373 A8 2.08013 0.00004 0.00000 -0.00100 -0.00101 2.07912 A9 1.58847 0.00002 0.00000 -0.00025 -0.00025 1.58821 A10 1.30980 0.00000 0.00000 -0.00149 -0.00149 1.30831 A11 0.82597 0.00003 0.00000 -0.00059 -0.00059 0.82538 A12 2.08941 0.00005 0.00000 0.00048 0.00048 2.08989 A13 2.09414 -0.00002 0.00000 -0.00009 -0.00009 2.09405 A14 1.90427 -0.00002 0.00000 0.00075 0.00075 1.90502 A15 1.57220 -0.00004 0.00000 0.00158 0.00158 1.57377 A16 1.72125 0.00000 0.00000 -0.00006 -0.00006 1.72119 A17 2.01033 -0.00003 0.00000 -0.00008 -0.00009 2.01024 A18 2.08102 0.00002 0.00000 -0.00179 -0.00179 2.07923 A19 1.30913 -0.00002 0.00000 -0.00145 -0.00145 1.30768 A20 2.05198 0.00003 0.00000 0.00080 0.00080 2.05277 A21 0.82489 0.00005 0.00000 0.00044 0.00044 0.82534 A22 1.80388 0.00004 0.00000 0.00141 0.00141 1.80529 A23 0.74746 0.00005 0.00000 0.00011 0.00011 0.74758 A24 2.21862 0.00002 0.00000 -0.00093 -0.00094 2.21768 A25 1.58432 0.00005 0.00000 0.00056 0.00056 1.58488 A26 1.23302 -0.00001 0.00000 0.00015 0.00015 1.23317 A27 1.52516 -0.00001 0.00000 0.00187 0.00187 1.52703 A28 1.93343 0.00006 0.00000 -0.00025 -0.00025 1.93318 A29 2.09469 -0.00005 0.00000 -0.00103 -0.00103 2.09366 A30 2.10762 0.00004 0.00000 0.00120 0.00120 2.10883 A31 2.00094 -0.00001 0.00000 0.00008 0.00008 2.00102 A32 1.56703 0.00008 0.00000 0.00057 0.00056 1.56759 A33 2.11284 0.00000 0.00000 -0.00050 -0.00050 2.11235 A34 1.75392 0.00009 0.00000 -0.00031 -0.00031 1.75361 A35 1.73813 -0.00005 0.00000 -0.00079 -0.00078 1.73734 A36 2.11874 0.00008 0.00000 0.00140 0.00140 2.12014 A37 2.07600 0.00000 0.00000 -0.00053 -0.00053 2.07547 A38 2.06498 -0.00007 0.00000 -0.00071 -0.00071 2.06427 A39 1.56793 0.00005 0.00000 -0.00048 -0.00049 1.56744 A40 2.11188 -0.00001 0.00000 -0.00001 -0.00001 2.11187 A41 1.75209 0.00005 0.00000 0.00065 0.00064 1.75274 A42 1.73655 0.00000 0.00000 0.00029 0.00029 1.73684 A43 2.12046 0.00000 0.00000 -0.00044 -0.00044 2.12002 A44 2.06412 -0.00001 0.00000 0.00024 0.00024 2.06435 A45 2.07534 0.00001 0.00000 0.00008 0.00008 2.07543 A46 1.80693 -0.00007 0.00000 -0.00179 -0.00179 1.80514 A47 1.93459 0.00004 0.00000 -0.00105 -0.00106 1.93353 A48 1.53053 -0.00007 0.00000 -0.00273 -0.00273 1.52780 A49 2.10881 0.00000 0.00000 -0.00003 -0.00003 2.10879 A50 2.09283 0.00004 0.00000 0.00097 0.00097 2.09379 A51 2.00131 -0.00005 0.00000 -0.00029 -0.00029 2.00102 D1 2.68122 -0.00001 0.00000 -0.00056 -0.00056 2.68066 D2 0.00209 0.00000 0.00000 -0.00130 -0.00130 0.00079 D3 -1.80720 0.00002 0.00000 -0.00259 -0.00259 -1.80980 D4 -1.43302 0.00000 0.00000 -0.00146 -0.00146 -1.43448 D5 -2.24759 -0.00003 0.00000 -0.00225 -0.00225 -2.24984 D6 0.00378 -0.00002 0.00000 -0.00286 -0.00286 0.00092 D7 -2.67536 -0.00001 0.00000 -0.00359 -0.00359 -2.67895 D8 1.79854 0.00000 0.00000 -0.00489 -0.00489 1.79365 D9 2.17272 -0.00001 0.00000 -0.00376 -0.00376 2.16897 D10 1.35815 -0.00005 0.00000 -0.00454 -0.00454 1.35361 D11 -2.16698 -0.00002 0.00000 -0.00052 -0.00052 -2.16749 D12 1.43708 -0.00001 0.00000 -0.00125 -0.00125 1.43582 D13 -0.37222 0.00001 0.00000 -0.00255 -0.00255 -0.37476 D14 0.00197 0.00000 0.00000 -0.00142 -0.00142 0.00055 D15 -0.81260 -0.00004 0.00000 -0.00220 -0.00220 -0.81481 D16 -1.78919 -0.00001 0.00000 -0.00206 -0.00205 -1.79125 D17 1.81486 0.00000 0.00000 -0.00279 -0.00279 1.81207 D18 0.00557 0.00002 0.00000 -0.00408 -0.00408 0.00149 D19 0.37976 0.00000 0.00000 -0.00295 -0.00295 0.37680 D20 -0.43482 -0.00004 0.00000 -0.00374 -0.00374 -0.43856 D21 -1.35024 0.00000 0.00000 -0.00155 -0.00155 -1.35179 D22 2.25382 0.00002 0.00000 -0.00229 -0.00229 2.25153 D23 0.44452 0.00003 0.00000 -0.00358 -0.00358 0.44094 D24 0.81871 0.00002 0.00000 -0.00245 -0.00245 0.81626 D25 0.00414 -0.00002 0.00000 -0.00324 -0.00324 0.00090 D26 -0.00399 0.00001 0.00000 0.00287 0.00287 -0.00112 D27 -2.15805 -0.00001 0.00000 0.00293 0.00293 -2.15512 D28 -2.18284 0.00002 0.00000 0.00429 0.00429 -2.17855 D29 1.94628 0.00000 0.00000 0.00436 0.00435 1.95064 D30 -1.77231 0.00002 0.00000 0.00019 0.00018 -1.77212 D31 2.35682 0.00000 0.00000 0.00025 0.00025 2.35706 D32 -3.06778 -0.00001 0.00000 0.00300 0.00300 -3.06478 D33 1.08413 -0.00003 0.00000 0.00320 0.00320 1.08733 D34 3.06039 -0.00009 0.00000 0.00180 0.00180 3.06219 D35 -0.00399 0.00001 0.00000 0.00287 0.00287 -0.00112 D36 2.15087 -0.00003 0.00000 0.00220 0.00220 2.15307 D37 2.17186 0.00004 0.00000 0.00383 0.00383 2.17569 D38 -1.95646 0.00001 0.00000 0.00317 0.00316 -1.95330 D39 1.77100 0.00004 0.00000 0.00121 0.00122 1.77222 D40 -2.35733 0.00000 0.00000 0.00055 0.00055 -2.35677 D41 1.02655 0.00000 0.00000 0.00336 0.00336 1.02991 D42 1.93468 -0.00002 0.00000 0.00172 0.00172 1.93640 D43 -0.95383 -0.00001 0.00000 -0.00209 -0.00209 -0.95592 D44 1.95281 0.00000 0.00000 -0.00141 -0.00141 1.95140 D45 -2.99903 -0.00005 0.00000 -0.00085 -0.00085 -2.99989 D46 -0.09239 -0.00003 0.00000 -0.00017 -0.00017 -0.09256 D47 0.58371 0.00001 0.00000 -0.00153 -0.00153 0.58218 D48 -2.79283 0.00003 0.00000 -0.00085 -0.00085 -2.79368 D49 0.00195 0.00000 0.00000 -0.00140 -0.00140 0.00055 D50 0.33148 -0.00001 0.00000 -0.00247 -0.00247 0.32902 D51 -0.71348 0.00002 0.00000 -0.00107 -0.00107 -0.71455 D52 2.19547 0.00001 0.00000 -0.00164 -0.00164 2.19383 D53 -0.32516 -0.00005 0.00000 -0.00229 -0.00228 -0.32744 D54 0.00438 -0.00006 0.00000 -0.00335 -0.00335 0.00102 D55 -1.04058 -0.00003 0.00000 -0.00196 -0.00195 -1.04254 D56 1.86836 -0.00004 0.00000 -0.00253 -0.00253 1.86584 D57 0.71561 0.00000 0.00000 -0.00020 -0.00020 0.71540 D58 1.04514 -0.00001 0.00000 -0.00127 -0.00127 1.04387 D59 0.00018 0.00002 0.00000 0.00013 0.00013 0.00031 D60 2.90913 0.00001 0.00000 -0.00045 -0.00045 2.90868 D61 -2.19247 -0.00002 0.00000 -0.00090 -0.00090 -2.19337 D62 -1.86293 -0.00004 0.00000 -0.00197 -0.00197 -1.86490 D63 -2.90789 0.00000 0.00000 -0.00057 -0.00057 -2.90847 D64 0.00105 -0.00001 0.00000 -0.00115 -0.00115 -0.00009 D65 -0.58201 -0.00005 0.00000 -0.00013 -0.00013 -0.58213 D66 3.00145 -0.00002 0.00000 -0.00176 -0.00176 2.99969 D67 2.79369 -0.00004 0.00000 0.00043 0.00043 2.79412 D68 0.09395 -0.00001 0.00000 -0.00120 -0.00120 0.09275 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.006404 0.001800 NO RMS Displacement 0.001580 0.001200 NO Predicted change in Energy=-1.222283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.806954 -0.559109 -2.007352 2 6 0 1.782890 0.815801 -2.054728 3 1 0 2.684444 -1.089760 -2.315555 4 1 0 0.889096 -1.111079 -2.083666 5 1 0 0.846191 1.328632 -2.166891 6 1 0 2.641406 1.354410 -2.400459 7 6 0 2.021025 1.615821 -0.008885 8 6 0 3.126111 0.933238 0.426914 9 1 0 2.071925 2.678126 -0.160626 10 1 0 1.035760 1.237117 0.171284 11 6 0 3.148972 -0.460195 0.475392 12 1 0 4.056254 1.461385 0.528791 13 6 0 2.067377 -1.207123 0.088956 14 1 0 4.095775 -0.949307 0.612568 15 1 0 1.070042 -0.849159 0.243186 16 1 0 2.153063 -2.275158 0.011090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375936 0.000000 3 H 1.070779 2.124145 0.000000 4 H 1.073759 2.124281 1.810387 0.000000 5 H 2.124167 1.073770 3.041364 2.441508 0.000000 6 H 2.124240 1.070832 2.446022 3.041313 1.810529 7 C 2.961421 2.209573 3.616769 3.608595 2.473803 8 C 3.145302 2.824284 3.436383 3.935286 3.475945 9 H 3.736348 2.671969 4.383590 4.410810 2.710840 10 H 2.927051 2.385548 3.783766 3.258885 2.347631 11 C 2.823971 3.145767 2.898538 3.475553 3.935017 12 H 3.946361 3.501362 4.059619 4.844935 4.193904 13 C 2.209581 2.961170 2.485200 2.473429 3.606964 14 H 3.500705 3.947089 3.253534 4.192688 4.845017 15 H 2.385810 2.925859 3.035018 2.348527 3.255972 16 H 2.671839 3.736128 2.664735 2.709371 4.408948 6 7 8 9 10 6 H 0.000000 7 C 2.484519 0.000000 8 C 2.899373 1.370056 0.000000 9 H 2.663341 1.074295 2.121590 0.000000 10 H 3.034093 1.070806 2.127735 1.805633 0.000000 11 C 3.438159 2.411769 1.394464 3.378404 2.727456 12 H 3.254803 2.110712 1.074470 2.427616 3.049835 13 C 3.617754 2.825019 2.411696 3.893260 2.654302 14 H 4.062097 3.357182 2.125722 4.225171 3.786671 15 H 3.783353 2.654060 2.727291 3.688981 2.087797 16 H 4.384953 3.893269 3.378393 4.956924 3.689188 11 12 13 14 15 11 C 0.000000 12 H 2.125673 0.000000 13 C 1.370066 3.357086 0.000000 14 H 1.074469 2.412471 2.110696 0.000000 15 H 2.127713 3.786509 1.070795 3.049842 0.000000 16 H 2.121674 4.225152 1.074292 2.427712 1.805623 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 1.529498 0.688115 -0.230950 2 6 0 1.529950 -0.687820 -0.229794 3 1 0 1.423179 1.222296 -1.152859 4 1 0 2.037491 1.221817 0.550116 5 1 0 2.037639 -1.219689 0.552734 6 1 0 1.424709 -1.223726 -1.150885 7 6 0 -0.427920 -1.412672 0.493772 8 6 0 -1.293658 -0.697210 -0.290871 9 1 0 -0.356953 -2.478592 0.380251 10 1 0 -0.123773 -1.044374 1.452144 11 6 0 -1.293831 0.697254 -0.290473 12 1 0 -1.829071 -1.206019 -1.071212 13 6 0 -0.427959 1.412347 0.494377 14 1 0 -1.829275 1.206452 -1.070538 15 1 0 -0.123451 1.043423 1.452381 16 1 0 -0.356968 2.478331 0.381502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451712 3.6240438 2.3545330 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5507445117 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208492 A.U. after 10 cycles Convg = 0.5983D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022995 0.000054532 0.000029724 2 6 0.000010834 -0.000038498 0.000007961 3 1 0.000008838 -0.000009058 -0.000006295 4 1 -0.000000760 -0.000000533 0.000001079 5 1 0.000018299 0.000014198 -0.000027406 6 1 -0.000030057 -0.000014489 0.000005819 7 6 0.000023370 -0.000030081 0.000015557 8 6 -0.000030939 -0.000003315 0.000027298 9 1 -0.000000466 -0.000003969 -0.000008306 10 1 0.000017600 -0.000003976 0.000000615 11 6 -0.000045616 -0.000000435 -0.000029581 12 1 0.000000878 -0.000000432 -0.000008068 13 6 0.000033466 0.000024915 -0.000010783 14 1 0.000002359 0.000007499 0.000002579 15 1 0.000006607 0.000001742 -0.000005327 16 1 0.000008582 0.000001901 0.000005134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054532 RMS 0.000019164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046460 RMS 0.000008275 Search for a saddle point. Step number 24 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 11 12 13 14 15 16 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04066 0.00124 0.00577 0.00802 0.01139 Eigenvalues --- 0.01222 0.01355 0.01493 0.01779 0.01849 Eigenvalues --- 0.02079 0.02192 0.02546 0.02673 0.02833 Eigenvalues --- 0.03367 0.03577 0.04083 0.04462 0.05033 Eigenvalues --- 0.05995 0.07242 0.07562 0.07618 0.08590 Eigenvalues --- 0.09001 0.10749 0.11926 0.27165 0.29267 Eigenvalues --- 0.29916 0.30002 0.33220 0.34259 0.39073 Eigenvalues --- 0.39256 0.39678 0.39999 0.40036 0.46632 Eigenvalues --- 0.50986 0.64316 Eigenvectors required to have negative eigenvalues: R9 R5 R15 D65 D47 1 0.40919 0.36471 0.19908 0.19427 -0.18976 R13 D1 R14 D7 R10 1 0.18616 0.17950 0.17347 -0.16328 0.15493 RFO step: Lambda0=6.837895736D-10 Lambda=-1.76000908D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073651 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60014 -0.00005 0.00000 -0.00008 -0.00008 2.60006 R2 2.02348 0.00001 0.00000 0.00006 0.00006 2.02354 R3 2.02911 0.00000 0.00000 0.00000 0.00000 2.02911 R4 5.33653 -0.00001 0.00000 0.00081 0.00081 5.33734 R5 4.17550 0.00000 0.00000 0.00063 0.00063 4.17614 R6 4.50853 -0.00001 0.00000 -0.00021 -0.00021 4.50831 R7 2.02913 -0.00001 0.00000 -0.00003 -0.00003 2.02911 R8 2.02358 -0.00003 0.00000 -0.00010 -0.00010 2.02348 R9 4.17549 0.00000 0.00000 -0.00042 -0.00042 4.17507 R10 5.33712 0.00000 0.00000 -0.00061 -0.00061 5.33651 R11 4.50803 0.00000 0.00000 -0.00009 -0.00009 4.50794 R12 5.47744 0.00000 0.00000 0.00142 0.00142 5.47887 R13 4.69635 0.00000 0.00000 -0.00032 -0.00032 4.69603 R14 4.67481 0.00001 0.00000 -0.00071 -0.00071 4.67409 R15 4.69506 0.00000 0.00000 0.00026 0.00026 4.69532 R16 5.47902 0.00000 0.00000 -0.00147 -0.00147 5.47755 R17 2.58903 -0.00004 0.00000 -0.00011 -0.00011 2.58892 R18 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R19 2.02353 -0.00001 0.00000 -0.00008 -0.00008 2.02345 R20 2.63516 -0.00003 0.00000 -0.00007 -0.00007 2.63508 R21 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R22 2.58905 -0.00004 0.00000 -0.00013 -0.00013 2.58892 R23 2.03045 0.00000 0.00000 0.00000 0.00000 2.03046 R24 2.02351 0.00000 0.00000 -0.00002 -0.00002 2.02349 R25 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 A1 2.09396 0.00000 0.00000 0.00005 0.00005 2.09401 A2 2.09010 0.00000 0.00000 0.00002 0.00002 2.09012 A3 1.57438 0.00000 0.00000 -0.00051 -0.00051 1.57387 A4 1.90475 0.00000 0.00000 0.00004 0.00004 1.90479 A5 1.71991 0.00000 0.00000 0.00072 0.00072 1.72063 A6 2.01009 0.00000 0.00000 -0.00001 -0.00001 2.01008 A7 2.05373 0.00000 0.00000 -0.00068 -0.00068 2.05305 A8 2.07912 0.00000 0.00000 0.00009 0.00009 2.07921 A9 1.58821 0.00000 0.00000 0.00033 0.00033 1.58854 A10 1.30831 0.00000 0.00000 -0.00026 -0.00026 1.30805 A11 0.82538 -0.00001 0.00000 -0.00013 -0.00013 0.82525 A12 2.08989 0.00001 0.00000 0.00021 0.00021 2.09010 A13 2.09405 0.00000 0.00000 -0.00011 -0.00011 2.09394 A14 1.90502 -0.00001 0.00000 -0.00006 -0.00006 1.90496 A15 1.57377 0.00000 0.00000 0.00051 0.00051 1.57428 A16 1.72119 -0.00001 0.00000 -0.00082 -0.00082 1.72038 A17 2.01024 -0.00001 0.00000 -0.00017 -0.00017 2.01007 A18 2.07923 0.00000 0.00000 0.00000 0.00000 2.07923 A19 1.30768 0.00001 0.00000 0.00058 0.00058 1.30826 A20 2.05277 0.00000 0.00000 0.00058 0.00058 2.05336 A21 0.82534 -0.00001 0.00000 -0.00001 -0.00001 0.82533 A22 1.80529 -0.00001 0.00000 -0.00012 -0.00012 1.80518 A23 0.74758 -0.00001 0.00000 -0.00003 -0.00003 0.74754 A24 2.21768 0.00001 0.00000 0.00011 0.00011 2.21779 A25 1.58488 -0.00001 0.00000 -0.00086 -0.00086 1.58402 A26 1.23317 0.00000 0.00000 0.00086 0.00086 1.23402 A27 1.52703 0.00000 0.00000 0.00051 0.00051 1.52754 A28 1.93318 -0.00001 0.00000 0.00030 0.00030 1.93348 A29 2.09366 0.00000 0.00000 0.00014 0.00014 2.09380 A30 2.10883 0.00000 0.00000 -0.00021 -0.00021 2.10861 A31 2.00102 0.00000 0.00000 0.00009 0.00008 2.00111 A32 1.56759 0.00000 0.00000 0.00004 0.00004 1.56763 A33 2.11235 0.00000 0.00000 -0.00021 -0.00021 2.11213 A34 1.75361 -0.00001 0.00000 -0.00042 -0.00042 1.75319 A35 1.73734 0.00000 0.00000 -0.00025 -0.00025 1.73709 A36 2.12014 0.00000 0.00000 -0.00006 -0.00006 2.12008 A37 2.07547 0.00000 0.00000 0.00003 0.00003 2.07550 A38 2.06427 0.00000 0.00000 0.00000 0.00000 2.06428 A39 1.56744 0.00000 0.00000 -0.00004 -0.00004 1.56740 A40 2.11187 0.00000 0.00000 0.00042 0.00042 2.11229 A41 1.75274 0.00000 0.00000 0.00040 0.00040 1.75313 A42 1.73684 0.00000 0.00000 0.00046 0.00046 1.73730 A43 2.12002 0.00000 0.00000 0.00011 0.00011 2.12013 A44 2.06435 0.00000 0.00000 -0.00011 -0.00011 2.06424 A45 2.07543 0.00000 0.00000 0.00006 0.00006 2.07549 A46 1.80514 0.00000 0.00000 0.00017 0.00017 1.80531 A47 1.93353 0.00000 0.00000 -0.00051 -0.00052 1.93302 A48 1.52780 0.00000 0.00000 -0.00041 -0.00041 1.52739 A49 2.10879 0.00000 0.00000 -0.00003 -0.00003 2.10876 A50 2.09379 -0.00001 0.00000 -0.00008 -0.00008 2.09371 A51 2.00102 0.00000 0.00000 0.00013 0.00013 2.00116 D1 2.68066 0.00000 0.00000 -0.00120 -0.00120 2.67946 D2 0.00079 0.00000 0.00000 -0.00098 -0.00098 -0.00019 D3 -1.80980 0.00000 0.00000 -0.00136 -0.00136 -1.81116 D4 -1.43448 -0.00001 0.00000 -0.00076 -0.00077 -1.43525 D5 -2.24984 0.00000 0.00000 -0.00097 -0.00097 -2.25082 D6 0.00092 0.00000 0.00000 -0.00135 -0.00135 -0.00043 D7 -2.67895 0.00000 0.00000 -0.00112 -0.00112 -2.68007 D8 1.79365 0.00000 0.00000 -0.00151 -0.00151 1.79214 D9 2.16897 0.00000 0.00000 -0.00091 -0.00091 2.16806 D10 1.35361 0.00000 0.00000 -0.00112 -0.00112 1.35249 D11 -2.16749 0.00000 0.00000 -0.00111 -0.00111 -2.16861 D12 1.43582 0.00000 0.00000 -0.00089 -0.00089 1.43494 D13 -0.37476 0.00000 0.00000 -0.00127 -0.00127 -0.37603 D14 0.00055 0.00000 0.00000 -0.00068 -0.00068 -0.00012 D15 -0.81481 0.00001 0.00000 -0.00088 -0.00088 -0.81569 D16 -1.79125 -0.00001 0.00000 -0.00179 -0.00179 -1.79304 D17 1.81207 0.00000 0.00000 -0.00157 -0.00157 1.81050 D18 0.00149 0.00000 0.00000 -0.00195 -0.00195 -0.00047 D19 0.37680 -0.00001 0.00000 -0.00136 -0.00136 0.37544 D20 -0.43856 0.00000 0.00000 -0.00157 -0.00157 -0.44013 D21 -1.35179 -0.00001 0.00000 -0.00145 -0.00145 -1.35324 D22 2.25153 0.00000 0.00000 -0.00122 -0.00122 2.25030 D23 0.44094 0.00000 0.00000 -0.00161 -0.00161 0.43933 D24 0.81626 -0.00001 0.00000 -0.00101 -0.00101 0.81525 D25 0.00090 0.00000 0.00000 -0.00122 -0.00122 -0.00033 D26 -0.00112 0.00000 0.00000 0.00137 0.00137 0.00025 D27 -2.15512 0.00000 0.00000 0.00137 0.00137 -2.15375 D28 -2.17855 0.00000 0.00000 0.00165 0.00165 -2.17690 D29 1.95064 0.00000 0.00000 0.00165 0.00165 1.95229 D30 -1.77212 0.00000 0.00000 -0.00012 -0.00012 -1.77225 D31 2.35706 0.00000 0.00000 -0.00012 -0.00012 2.35694 D32 -3.06478 0.00001 0.00000 0.00176 0.00176 -3.06303 D33 1.08733 0.00000 0.00000 0.00158 0.00158 1.08892 D34 3.06219 0.00000 0.00000 0.00178 0.00178 3.06397 D35 -0.00112 0.00000 0.00000 0.00137 0.00137 0.00025 D36 2.15307 0.00000 0.00000 0.00132 0.00132 2.15439 D37 2.17569 0.00001 0.00000 0.00197 0.00197 2.17766 D38 -1.95330 0.00001 0.00000 0.00192 0.00192 -1.95138 D39 1.77222 0.00000 0.00000 -0.00023 -0.00023 1.77199 D40 -2.35677 -0.00001 0.00000 -0.00028 -0.00028 -2.35705 D41 1.02991 0.00000 0.00000 0.00141 0.00141 1.03132 D42 1.93640 0.00001 0.00000 0.00147 0.00147 1.93787 D43 -0.95592 0.00000 0.00000 -0.00118 -0.00118 -0.95710 D44 1.95140 -0.00001 0.00000 -0.00128 -0.00128 1.95012 D45 -2.99989 0.00000 0.00000 -0.00005 -0.00005 -2.99993 D46 -0.09256 0.00000 0.00000 -0.00015 -0.00015 -0.09271 D47 0.58218 0.00001 0.00000 -0.00010 -0.00010 0.58208 D48 -2.79368 0.00000 0.00000 -0.00020 -0.00020 -2.79388 D49 0.00055 0.00000 0.00000 -0.00067 -0.00067 -0.00012 D50 0.32902 0.00000 0.00000 -0.00100 -0.00100 0.32802 D51 -0.71455 0.00000 0.00000 -0.00050 -0.00050 -0.71504 D52 2.19383 0.00000 0.00000 -0.00024 -0.00024 2.19359 D53 -0.32744 0.00000 0.00000 -0.00100 -0.00100 -0.32844 D54 0.00102 0.00000 0.00000 -0.00133 -0.00133 -0.00030 D55 -1.04254 0.00001 0.00000 -0.00083 -0.00083 -1.04337 D56 1.86584 0.00000 0.00000 -0.00057 -0.00057 1.86527 D57 0.71540 0.00000 0.00000 -0.00054 -0.00054 0.71487 D58 1.04387 0.00000 0.00000 -0.00086 -0.00087 1.04300 D59 0.00031 0.00000 0.00000 -0.00037 -0.00037 -0.00006 D60 2.90868 0.00000 0.00000 -0.00011 -0.00011 2.90858 D61 -2.19337 0.00000 0.00000 -0.00044 -0.00044 -2.19381 D62 -1.86490 0.00000 0.00000 -0.00077 -0.00077 -1.86567 D63 -2.90847 0.00000 0.00000 -0.00027 -0.00027 -2.90874 D64 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D65 -0.58213 0.00000 0.00000 0.00013 0.00013 -0.58200 D66 2.99969 0.00000 0.00000 0.00003 0.00003 2.99972 D67 2.79412 0.00000 0.00000 -0.00011 -0.00011 2.79400 D68 0.09275 0.00000 0.00000 -0.00021 -0.00021 0.09254 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002970 0.001800 NO RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-8.764541D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.806101 -0.558972 -2.007351 2 6 0 1.783572 0.815918 -2.054796 3 1 0 2.682872 -1.090691 -2.315875 4 1 0 0.887588 -1.109927 -2.083126 5 1 0 0.847641 1.329956 -2.167719 6 1 0 2.642889 1.353442 -2.400056 7 6 0 2.020597 1.615552 -0.008914 8 6 0 3.125840 0.933404 0.426990 9 1 0 2.070936 2.677897 -0.160535 10 1 0 1.035587 1.236221 0.171068 11 6 0 3.149186 -0.459988 0.475300 12 1 0 4.055787 1.461870 0.529003 13 6 0 2.067902 -1.207324 0.089035 14 1 0 4.096208 -0.948677 0.612486 15 1 0 1.070464 -0.849737 0.243391 16 1 0 2.154115 -2.275306 0.011120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375893 0.000000 3 H 1.070812 2.124161 0.000000 4 H 1.073760 2.124256 1.810411 0.000000 5 H 2.124244 1.073756 3.041308 2.441676 0.000000 6 H 2.124091 1.070777 2.445909 3.041334 1.810372 7 C 2.961134 2.209350 3.617240 3.607534 2.473424 8 C 3.145618 2.823959 3.437512 3.935182 3.475623 9 H 3.736066 2.671660 4.384314 4.409567 2.709646 10 H 2.926076 2.385499 3.783246 3.256947 2.348198 11 C 2.824399 3.145508 2.899291 3.476031 3.935296 12 H 3.946895 3.500890 4.061255 4.845084 4.193078 13 C 2.209917 2.961479 2.485031 2.474047 3.608290 14 H 3.501429 3.946704 3.254686 4.193753 4.845089 15 H 2.385696 2.926532 3.034429 2.348153 3.257939 16 H 2.672291 3.736439 2.664170 2.710732 4.410457 6 7 8 9 10 6 H 0.000000 7 C 2.484655 0.000000 8 C 2.898596 1.370000 0.000000 9 H 2.663975 1.074291 2.121618 0.000000 10 H 3.034442 1.070761 2.127522 1.805641 0.000000 11 C 3.436937 2.411647 1.394425 3.378347 2.727083 12 H 3.253832 2.110680 1.074470 2.427718 3.049696 13 C 3.617140 2.824970 2.411672 3.893229 2.653924 14 H 4.060455 3.357018 2.125618 4.225083 3.786295 15 H 3.783429 2.654065 2.727246 3.688944 2.087503 16 H 4.384118 3.893200 3.378316 4.956875 3.688836 11 12 13 14 15 11 C 0.000000 12 H 2.125640 0.000000 13 C 1.369996 3.357061 0.000000 14 H 1.074471 2.412331 2.110670 0.000000 15 H 2.127621 3.786457 1.070783 3.049778 0.000000 16 H 2.121558 4.225050 1.074286 2.427614 1.805685 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 1.529623 0.688531 -0.230216 2 6 0 1.529930 -0.687362 -0.230454 3 1 0 1.423758 1.223716 -1.151632 4 1 0 2.037213 1.221408 0.551675 5 1 0 2.038096 -1.220267 0.551039 6 1 0 1.424131 -1.222193 -1.152043 7 6 0 -0.427187 -1.412547 0.494134 8 6 0 -1.293369 -0.697825 -0.290595 9 1 0 -0.355689 -2.478487 0.381166 10 1 0 -0.123089 -1.043514 1.452189 11 6 0 -1.294117 0.696600 -0.290706 12 1 0 -1.828649 -1.207145 -1.070693 13 6 0 -0.428773 1.412423 0.493937 14 1 0 -1.829875 1.205186 -1.070957 15 1 0 -0.124176 1.043989 1.452088 16 1 0 -0.358365 2.478388 0.380569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454437 3.6239606 2.3545106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5537407073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.603208550 A.U. after 9 cycles Convg = 0.8250D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008849 0.000021687 -0.000000610 2 6 -0.000010656 -0.000043998 -0.000011515 3 1 -0.000008807 0.000006468 0.000011444 4 1 -0.000000028 -0.000000907 -0.000003387 5 1 -0.000003996 0.000002268 0.000000113 6 1 0.000008356 0.000007899 -0.000011318 7 6 0.000011937 -0.000001633 0.000022034 8 6 0.000011290 0.000038415 0.000019432 9 1 0.000003484 -0.000002686 -0.000002413 10 1 -0.000025400 0.000004615 -0.000005699 11 6 0.000001822 -0.000030785 0.000002783 12 1 0.000001865 -0.000000389 -0.000008377 13 6 0.000011975 0.000009761 -0.000001414 14 1 -0.000000829 -0.000002856 -0.000004048 15 1 -0.000002783 -0.000006798 -0.000003600 16 1 -0.000007079 -0.000001062 -0.000003423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043998 RMS 0.000012941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027653 RMS 0.000004621 Search for a saddle point. Step number 25 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 11 12 13 14 15 16 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04182 0.00167 0.00560 0.00785 0.01128 Eigenvalues --- 0.01205 0.01304 0.01517 0.01769 0.01850 Eigenvalues --- 0.02036 0.02182 0.02506 0.02621 0.02835 Eigenvalues --- 0.03375 0.03577 0.04013 0.04489 0.05039 Eigenvalues --- 0.05996 0.07294 0.07563 0.07639 0.08596 Eigenvalues --- 0.09005 0.10795 0.11929 0.27200 0.29306 Eigenvalues --- 0.29933 0.30059 0.33218 0.34263 0.39073 Eigenvalues --- 0.39256 0.39678 0.39999 0.40036 0.46552 Eigenvalues --- 0.50985 0.64236 Eigenvectors required to have negative eigenvalues: R9 R5 R13 D65 D47 1 0.39741 0.37964 0.19831 0.19080 -0.19052 R15 D1 D7 R14 R10 1 0.18384 0.17362 -0.16796 0.16478 0.15231 RFO step: Lambda0=3.672956505D-09 Lambda=-4.19166013D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017703 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60006 -0.00002 0.00000 -0.00001 -0.00001 2.60005 R2 2.02354 -0.00001 0.00000 -0.00004 -0.00004 2.02350 R3 2.02911 0.00000 0.00000 0.00000 0.00000 2.02912 R4 5.33734 0.00000 0.00000 -0.00038 -0.00038 5.33696 R5 4.17614 0.00000 0.00000 -0.00057 -0.00057 4.17556 R6 4.50831 0.00000 0.00000 -0.00017 -0.00017 4.50814 R7 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R8 2.02348 0.00001 0.00000 0.00005 0.00005 2.02352 R9 4.17507 0.00001 0.00000 0.00034 0.00034 4.17541 R10 5.33651 0.00001 0.00000 0.00032 0.00032 5.33683 R11 4.50794 0.00000 0.00000 0.00013 0.00013 4.50808 R12 5.47887 -0.00001 0.00000 -0.00069 -0.00069 5.47818 R13 4.69603 -0.00001 0.00000 -0.00050 -0.00050 4.69553 R14 4.67409 0.00000 0.00000 0.00050 0.00050 4.67459 R15 4.69532 0.00000 0.00000 0.00022 0.00022 4.69553 R16 5.47755 0.00000 0.00000 0.00052 0.00052 5.47807 R17 2.58892 0.00000 0.00000 0.00002 0.00002 2.58895 R18 2.03011 0.00000 0.00000 0.00000 0.00000 2.03012 R19 2.02345 0.00001 0.00000 0.00005 0.00005 2.02350 R20 2.63508 0.00003 0.00000 0.00004 0.00004 2.63512 R21 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R22 2.58892 0.00000 0.00000 0.00004 0.00004 2.58895 R23 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R24 2.02349 0.00000 0.00000 0.00001 0.00001 2.02349 R25 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 A1 2.09401 0.00000 0.00000 -0.00003 -0.00003 2.09398 A2 2.09012 0.00000 0.00000 -0.00001 -0.00001 2.09011 A3 1.57387 0.00000 0.00000 0.00018 0.00018 1.57406 A4 1.90479 0.00000 0.00000 0.00009 0.00009 1.90488 A5 1.72063 0.00000 0.00000 -0.00006 -0.00006 1.72057 A6 2.01008 0.00000 0.00000 -0.00002 -0.00002 2.01005 A7 2.05305 0.00000 0.00000 0.00008 0.00008 2.05314 A8 2.07921 0.00000 0.00000 0.00010 0.00010 2.07931 A9 1.58854 0.00000 0.00000 0.00003 0.00003 1.58858 A10 1.30805 0.00000 0.00000 0.00014 0.00014 1.30819 A11 0.82525 0.00000 0.00000 0.00007 0.00007 0.82532 A12 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A13 2.09394 0.00000 0.00000 0.00003 0.00003 2.09397 A14 1.90496 0.00000 0.00000 -0.00007 -0.00007 1.90489 A15 1.57428 0.00000 0.00000 -0.00017 -0.00017 1.57411 A16 1.72038 0.00001 0.00000 0.00015 0.00015 1.72053 A17 2.01007 0.00000 0.00000 -0.00001 -0.00001 2.01005 A18 2.07923 0.00000 0.00000 0.00005 0.00005 2.07928 A19 1.30826 -0.00001 0.00000 -0.00009 -0.00009 1.30817 A20 2.05336 0.00000 0.00000 -0.00013 -0.00013 2.05323 A21 0.82533 0.00001 0.00000 0.00002 0.00002 0.82535 A22 1.80518 0.00000 0.00000 0.00000 0.00000 1.80518 A23 0.74754 0.00000 0.00000 -0.00005 -0.00005 0.74749 A24 2.21779 0.00000 0.00000 -0.00007 -0.00007 2.21772 A25 1.58402 0.00000 0.00000 0.00019 0.00019 1.58420 A26 1.23402 -0.00001 0.00000 -0.00026 -0.00026 1.23377 A27 1.52754 0.00000 0.00000 -0.00015 -0.00015 1.52740 A28 1.93348 0.00000 0.00000 -0.00017 -0.00017 1.93332 A29 2.09380 -0.00001 0.00000 -0.00009 -0.00009 2.09371 A30 2.10861 0.00001 0.00000 0.00020 0.00020 2.10881 A31 2.00111 -0.00001 0.00000 -0.00006 -0.00006 2.00105 A32 1.56763 -0.00001 0.00000 -0.00009 -0.00009 1.56754 A33 2.11213 0.00000 0.00000 -0.00007 -0.00007 2.11206 A34 1.75319 0.00000 0.00000 -0.00002 -0.00002 1.75317 A35 1.73709 0.00000 0.00000 -0.00006 -0.00006 1.73704 A36 2.12008 -0.00001 0.00000 0.00001 0.00001 2.12009 A37 2.07550 0.00000 0.00000 -0.00006 -0.00006 2.07544 A38 2.06428 0.00000 0.00000 0.00001 0.00001 2.06428 A39 1.56740 0.00000 0.00000 0.00008 0.00008 1.56748 A40 2.11229 0.00000 0.00000 -0.00017 -0.00017 2.11211 A41 1.75313 0.00000 0.00000 0.00002 0.00002 1.75315 A42 1.73730 0.00000 0.00000 -0.00020 -0.00020 1.73710 A43 2.12013 0.00000 0.00000 -0.00006 -0.00006 2.12007 A44 2.06424 0.00000 0.00000 0.00004 0.00004 2.06428 A45 2.07549 0.00000 0.00000 -0.00001 -0.00001 2.07548 A46 1.80531 0.00000 0.00000 -0.00015 -0.00015 1.80515 A47 1.93302 0.00000 0.00000 0.00025 0.00025 1.93327 A48 1.52739 0.00000 0.00000 -0.00004 -0.00004 1.52735 A49 2.10876 0.00001 0.00000 0.00002 0.00002 2.10878 A50 2.09371 0.00000 0.00000 0.00004 0.00004 2.09375 A51 2.00116 -0.00001 0.00000 -0.00010 -0.00010 2.00106 D1 2.67946 0.00000 0.00000 0.00024 0.00024 2.67969 D2 -0.00019 0.00000 0.00000 0.00020 0.00020 0.00001 D3 -1.81116 0.00000 0.00000 0.00031 0.00031 -1.81084 D4 -1.43525 0.00000 0.00000 0.00018 0.00018 -1.43507 D5 -2.25082 0.00000 0.00000 0.00022 0.00022 -2.25060 D6 -0.00043 0.00000 0.00000 0.00040 0.00040 -0.00003 D7 -2.68007 0.00000 0.00000 0.00036 0.00036 -2.67971 D8 1.79214 0.00000 0.00000 0.00048 0.00048 1.79262 D9 2.16806 0.00000 0.00000 0.00034 0.00034 2.16840 D10 1.35249 0.00000 0.00000 0.00038 0.00038 1.35286 D11 -2.16861 0.00000 0.00000 0.00015 0.00015 -2.16845 D12 1.43494 0.00000 0.00000 0.00011 0.00011 1.43505 D13 -0.37603 0.00000 0.00000 0.00023 0.00023 -0.37580 D14 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00003 D15 -0.81569 -0.00001 0.00000 0.00013 0.00013 -0.81556 D16 -1.79304 0.00000 0.00000 0.00031 0.00031 -1.79273 D17 1.81050 0.00000 0.00000 0.00027 0.00027 1.81077 D18 -0.00047 0.00000 0.00000 0.00038 0.00038 -0.00008 D19 0.37544 0.00000 0.00000 0.00025 0.00025 0.37569 D20 -0.44013 0.00000 0.00000 0.00028 0.00028 -0.43984 D21 -1.35324 0.00000 0.00000 0.00027 0.00027 -1.35296 D22 2.25030 0.00000 0.00000 0.00023 0.00023 2.25054 D23 0.43933 0.00000 0.00000 0.00035 0.00035 0.43968 D24 0.81525 0.00000 0.00000 0.00021 0.00021 0.81546 D25 -0.00033 0.00000 0.00000 0.00025 0.00025 -0.00007 D26 0.00025 0.00000 0.00000 -0.00019 -0.00019 0.00006 D27 -2.15375 0.00000 0.00000 -0.00023 -0.00023 -2.15398 D28 -2.17690 0.00000 0.00000 -0.00034 -0.00034 -2.17724 D29 1.95229 0.00000 0.00000 -0.00038 -0.00038 1.95191 D30 -1.77225 0.00000 0.00000 0.00008 0.00008 -1.77216 D31 2.35694 0.00000 0.00000 0.00004 0.00004 2.35699 D32 -3.06303 -0.00001 0.00000 -0.00038 -0.00038 -3.06341 D33 1.08892 0.00000 0.00000 -0.00040 -0.00040 1.08852 D34 3.06397 0.00000 0.00000 -0.00046 -0.00046 3.06351 D35 0.00025 0.00000 0.00000 -0.00019 -0.00019 0.00006 D36 2.15439 0.00000 0.00000 -0.00028 -0.00028 2.15411 D37 2.17766 0.00000 0.00000 -0.00029 -0.00029 2.17737 D38 -1.95138 0.00000 0.00000 -0.00037 -0.00037 -1.95175 D39 1.77199 0.00000 0.00000 0.00018 0.00018 1.77217 D40 -2.35705 0.00000 0.00000 0.00010 0.00010 -2.35696 D41 1.03132 0.00000 0.00000 -0.00035 -0.00035 1.03098 D42 1.93787 0.00000 0.00000 -0.00031 -0.00031 1.93756 D43 -0.95710 0.00000 0.00000 0.00031 0.00031 -0.95679 D44 1.95012 0.00000 0.00000 0.00012 0.00012 1.95024 D45 -2.99993 0.00000 0.00000 0.00019 0.00019 -2.99975 D46 -0.09271 0.00000 0.00000 -0.00001 -0.00001 -0.09272 D47 0.58208 0.00000 0.00000 0.00007 0.00007 0.58215 D48 -2.79388 0.00000 0.00000 -0.00013 -0.00013 -2.79401 D49 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00003 D50 0.32802 0.00000 0.00000 0.00017 0.00017 0.32819 D51 -0.71504 0.00000 0.00000 0.00010 0.00010 -0.71494 D52 2.19359 0.00000 0.00000 -0.00005 -0.00005 2.19354 D53 -0.32844 0.00000 0.00000 0.00016 0.00016 -0.32828 D54 -0.00030 0.00000 0.00000 0.00024 0.00024 -0.00007 D55 -1.04337 0.00000 0.00000 0.00017 0.00017 -1.04320 D56 1.86527 0.00000 0.00000 0.00002 0.00002 1.86529 D57 0.71487 0.00000 0.00000 0.00004 0.00004 0.71490 D58 1.04300 0.00000 0.00000 0.00011 0.00011 1.04312 D59 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D60 2.90858 0.00000 0.00000 -0.00010 -0.00010 2.90847 D61 -2.19381 0.00000 0.00000 0.00024 0.00024 -2.19357 D62 -1.86567 0.00000 0.00000 0.00031 0.00031 -1.86536 D63 -2.90874 0.00000 0.00000 0.00025 0.00025 -2.90849 D64 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D65 -0.58200 0.00000 0.00000 -0.00014 -0.00014 -0.58214 D66 2.99972 0.00000 0.00000 -0.00002 -0.00002 2.99969 D67 2.79400 0.00000 0.00000 0.00000 0.00000 2.79401 D68 0.09254 0.00000 0.00000 0.00012 0.00012 0.09266 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.912206D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0738 -DE/DX = 0.0 ! ! R4 R(1,11) 2.8244 -DE/DX = 0.0 ! ! R5 R(1,13) 2.2099 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3857 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0738 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0708 -DE/DX = 0.0 ! ! R9 R(2,7) 2.2094 -DE/DX = 0.0 ! ! R10 R(2,8) 2.824 -DE/DX = 0.0 ! ! R11 R(2,10) 2.3855 -DE/DX = 0.0 ! ! R12 R(3,11) 2.8993 -DE/DX = 0.0 ! ! R13 R(3,13) 2.485 -DE/DX = 0.0 ! ! R14 R(5,7) 2.4734 -DE/DX = 0.0 ! ! R15 R(6,7) 2.4847 -DE/DX = 0.0 ! ! R16 R(6,8) 2.8986 -DE/DX = 0.0 ! ! R17 R(7,8) 1.37 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0708 -DE/DX = 0.0 ! ! R20 R(8,11) 1.3944 -DE/DX = 0.0 ! ! R21 R(8,12) 1.0745 -DE/DX = 0.0 ! ! R22 R(11,13) 1.37 -DE/DX = 0.0 ! ! R23 R(11,14) 1.0745 -DE/DX = 0.0 ! ! R24 R(13,15) 1.0708 -DE/DX = 0.0 ! ! R25 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9779 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7551 -DE/DX = 0.0 ! ! A3 A(2,1,11) 90.1763 -DE/DX = 0.0 ! ! A4 A(2,1,13) 109.1365 -DE/DX = 0.0 ! ! A5 A(2,1,15) 98.5848 -DE/DX = 0.0 ! ! A6 A(3,1,4) 115.1689 -DE/DX = 0.0 ! ! A7 A(3,1,15) 117.6313 -DE/DX = 0.0 ! ! A8 A(4,1,11) 119.1298 -DE/DX = 0.0 ! ! A9 A(4,1,13) 91.0168 -DE/DX = 0.0 ! ! A10 A(4,1,15) 74.946 -DE/DX = 0.0 ! ! A11 A(11,1,15) 47.2832 -DE/DX = 0.0 ! ! A12 A(1,2,5) 119.7542 -DE/DX = 0.0 ! ! A13 A(1,2,6) 119.974 -DE/DX = 0.0 ! ! A14 A(1,2,7) 109.1462 -DE/DX = 0.0 ! ! A15 A(1,2,8) 90.1997 -DE/DX = 0.0 ! ! A16 A(1,2,10) 98.5702 -DE/DX = 0.0 ! ! A17 A(5,2,6) 115.1683 -DE/DX = 0.0 ! ! A18 A(5,2,8) 119.1311 -DE/DX = 0.0 ! ! A19 A(5,2,10) 74.958 -DE/DX = 0.0 ! ! A20 A(6,2,10) 117.6486 -DE/DX = 0.0 ! ! A21 A(8,2,10) 47.2879 -DE/DX = 0.0 ! ! A22 A(2,7,9) 103.429 -DE/DX = 0.0 ! ! A23 A(5,7,6) 42.8311 -DE/DX = 0.0 ! ! A24 A(5,7,8) 127.0701 -DE/DX = 0.0 ! ! A25 A(5,7,9) 90.7574 -DE/DX = 0.0 ! ! A26 A(5,7,10) 70.7043 -DE/DX = 0.0 ! ! A27 A(6,7,9) 87.5216 -DE/DX = 0.0 ! ! A28 A(6,7,10) 110.7804 -DE/DX = 0.0 ! ! A29 A(8,7,9) 119.9659 -DE/DX = 0.0 ! ! A30 A(8,7,10) 120.8147 -DE/DX = 0.0 ! ! A31 A(9,7,10) 114.655 -DE/DX = 0.0 ! ! A32 A(2,8,11) 89.8185 -DE/DX = 0.0 ! ! A33 A(2,8,12) 121.0164 -DE/DX = 0.0 ! ! A34 A(6,8,11) 100.4503 -DE/DX = 0.0 ! ! A35 A(6,8,12) 99.5281 -DE/DX = 0.0 ! ! A36 A(7,8,11) 121.4719 -DE/DX = 0.0 ! ! A37 A(7,8,12) 118.9174 -DE/DX = 0.0 ! ! A38 A(11,8,12) 118.2744 -DE/DX = 0.0 ! ! A39 A(1,11,8) 89.8055 -DE/DX = 0.0 ! ! A40 A(1,11,14) 121.0251 -DE/DX = 0.0 ! ! A41 A(3,11,8) 100.4472 -DE/DX = 0.0 ! ! A42 A(3,11,14) 99.54 -DE/DX = 0.0 ! ! A43 A(8,11,13) 121.4743 -DE/DX = 0.0 ! ! A44 A(8,11,14) 118.2722 -DE/DX = 0.0 ! ! A45 A(13,11,14) 118.9166 -DE/DX = 0.0 ! ! A46 A(1,13,16) 103.4365 -DE/DX = 0.0 ! ! A47 A(3,13,15) 110.7537 -DE/DX = 0.0 ! ! A48 A(3,13,16) 87.5132 -DE/DX = 0.0 ! ! A49 A(11,13,15) 120.8229 -DE/DX = 0.0 ! ! A50 A(11,13,16) 119.961 -DE/DX = 0.0 ! ! A51 A(15,13,16) 114.6579 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 153.5215 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0108 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -103.7717 -DE/DX = 0.0 ! ! D4 D(3,1,2,8) -82.2336 -DE/DX = 0.0 ! ! D5 D(3,1,2,10) -128.9623 -DE/DX = 0.0 ! ! D6 D(4,1,2,5) -0.0245 -DE/DX = 0.0 ! ! D7 D(4,1,2,6) -153.5567 -DE/DX = 0.0 ! ! D8 D(4,1,2,7) 102.6823 -DE/DX = 0.0 ! ! D9 D(4,1,2,8) 124.2205 -DE/DX = 0.0 ! ! D10 D(4,1,2,10) 77.4917 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) -124.2519 -DE/DX = 0.0 ! ! D12 D(11,1,2,6) 82.2158 -DE/DX = 0.0 ! ! D13 D(11,1,2,7) -21.5451 -DE/DX = 0.0 ! ! D14 D(11,1,2,8) -0.007 -DE/DX = 0.0 ! ! D15 D(11,1,2,10) -46.7357 -DE/DX = 0.0 ! ! D16 D(13,1,2,5) -102.7336 -DE/DX = 0.0 ! ! D17 D(13,1,2,6) 103.7342 -DE/DX = 0.0 ! ! D18 D(13,1,2,7) -0.0268 -DE/DX = 0.0 ! ! D19 D(13,1,2,8) 21.5114 -DE/DX = 0.0 ! ! D20 D(13,1,2,10) -25.2174 -DE/DX = 0.0 ! ! D21 D(15,1,2,5) -77.5348 -DE/DX = 0.0 ! ! D22 D(15,1,2,6) 128.9329 -DE/DX = 0.0 ! ! D23 D(15,1,2,7) 25.172 -DE/DX = 0.0 ! ! D24 D(15,1,2,8) 46.7101 -DE/DX = 0.0 ! ! D25 D(15,1,2,10) -0.0186 -DE/DX = 0.0 ! ! D26 D(2,1,11,8) 0.0141 -DE/DX = 0.0 ! ! D27 D(2,1,11,14) -123.4007 -DE/DX = 0.0 ! ! D28 D(4,1,11,8) -124.7271 -DE/DX = 0.0 ! ! D29 D(4,1,11,14) 111.8581 -DE/DX = 0.0 ! ! D30 D(15,1,11,8) -101.5422 -DE/DX = 0.0 ! ! D31 D(15,1,11,14) 135.043 -DE/DX = 0.0 ! ! D32 D(2,1,13,16) -175.4985 -DE/DX = 0.0 ! ! D33 D(4,1,13,16) 62.3903 -DE/DX = 0.0 ! ! D34 D(1,2,7,9) 175.5528 -DE/DX = 0.0 ! ! D35 D(1,2,8,11) 0.0141 -DE/DX = 0.0 ! ! D36 D(1,2,8,12) 123.4375 -DE/DX = 0.0 ! ! D37 D(5,2,8,11) 124.7707 -DE/DX = 0.0 ! ! D38 D(5,2,8,12) -111.8059 -DE/DX = 0.0 ! ! D39 D(10,2,8,11) 101.5275 -DE/DX = 0.0 ! ! D40 D(10,2,8,12) -135.0491 -DE/DX = 0.0 ! ! D41 D(1,3,11,13) 59.0904 -DE/DX = 0.0 ! ! D42 D(2,6,7,8) 111.0318 -DE/DX = 0.0 ! ! D43 D(5,7,8,11) -54.8381 -DE/DX = 0.0 ! ! D44 D(5,7,8,12) 111.7335 -DE/DX = 0.0 ! ! D45 D(9,7,8,11) -171.8836 -DE/DX = 0.0 ! ! D46 D(9,7,8,12) -5.3121 -DE/DX = 0.0 ! ! D47 D(10,7,8,11) 33.351 -DE/DX = 0.0 ! ! D48 D(10,7,8,12) -160.0775 -DE/DX = 0.0 ! ! D49 D(2,8,11,1) -0.0069 -DE/DX = 0.0 ! ! D50 D(2,8,11,3) 18.7941 -DE/DX = 0.0 ! ! D51 D(2,8,11,13) -40.969 -DE/DX = 0.0 ! ! D52 D(2,8,11,14) 125.6835 -DE/DX = 0.0 ! ! D53 D(6,8,11,1) -18.8183 -DE/DX = 0.0 ! ! D54 D(6,8,11,3) -0.0173 -DE/DX = 0.0 ! ! D55 D(6,8,11,13) -59.7805 -DE/DX = 0.0 ! ! D56 D(6,8,11,14) 106.872 -DE/DX = 0.0 ! ! D57 D(7,8,11,1) 40.9588 -DE/DX = 0.0 ! ! D58 D(7,8,11,3) 59.7598 -DE/DX = 0.0 ! ! D59 D(7,8,11,13) -0.0034 -DE/DX = 0.0 ! ! D60 D(7,8,11,14) 166.6491 -DE/DX = 0.0 ! ! D61 D(12,8,11,1) -125.6962 -DE/DX = 0.0 ! ! D62 D(12,8,11,3) -106.8952 -DE/DX = 0.0 ! ! D63 D(12,8,11,13) -166.6583 -DE/DX = 0.0 ! ! D64 D(12,8,11,14) -0.0058 -DE/DX = 0.0 ! ! D65 D(8,11,13,15) -33.3464 -DE/DX = 0.0 ! ! D66 D(8,11,13,16) 171.8712 -DE/DX = 0.0 ! ! D67 D(14,11,13,15) 160.0847 -DE/DX = 0.0 ! ! D68 D(14,11,13,16) 5.3023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.806101 -0.558972 -2.007351 2 6 0 1.783572 0.815918 -2.054796 3 1 0 2.682872 -1.090691 -2.315875 4 1 0 0.887588 -1.109927 -2.083126 5 1 0 0.847641 1.329956 -2.167719 6 1 0 2.642889 1.353442 -2.400056 7 6 0 2.020597 1.615552 -0.008914 8 6 0 3.125840 0.933404 0.426990 9 1 0 2.070936 2.677897 -0.160535 10 1 0 1.035587 1.236221 0.171068 11 6 0 3.149186 -0.459988 0.475300 12 1 0 4.055787 1.461870 0.529003 13 6 0 2.067902 -1.207324 0.089035 14 1 0 4.096208 -0.948677 0.612486 15 1 0 1.070464 -0.849737 0.243391 16 1 0 2.154115 -2.275306 0.011120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375893 0.000000 3 H 1.070812 2.124161 0.000000 4 H 1.073760 2.124256 1.810411 0.000000 5 H 2.124244 1.073756 3.041308 2.441676 0.000000 6 H 2.124091 1.070777 2.445909 3.041334 1.810372 7 C 2.961134 2.209350 3.617240 3.607534 2.473424 8 C 3.145618 2.823959 3.437512 3.935182 3.475623 9 H 3.736066 2.671660 4.384314 4.409567 2.709646 10 H 2.926076 2.385499 3.783246 3.256947 2.348198 11 C 2.824399 3.145508 2.899291 3.476031 3.935296 12 H 3.946895 3.500890 4.061255 4.845084 4.193078 13 C 2.209917 2.961479 2.485031 2.474047 3.608290 14 H 3.501429 3.946704 3.254686 4.193753 4.845089 15 H 2.385696 2.926532 3.034429 2.348153 3.257939 16 H 2.672291 3.736439 2.664170 2.710732 4.410457 6 7 8 9 10 6 H 0.000000 7 C 2.484655 0.000000 8 C 2.898596 1.370000 0.000000 9 H 2.663975 1.074291 2.121618 0.000000 10 H 3.034442 1.070761 2.127522 1.805641 0.000000 11 C 3.436937 2.411647 1.394425 3.378347 2.727083 12 H 3.253832 2.110680 1.074470 2.427718 3.049696 13 C 3.617140 2.824970 2.411672 3.893229 2.653924 14 H 4.060455 3.357018 2.125618 4.225083 3.786295 15 H 3.783429 2.654065 2.727246 3.688944 2.087503 16 H 4.384118 3.893200 3.378316 4.956875 3.688836 11 12 13 14 15 11 C 0.000000 12 H 2.125640 0.000000 13 C 1.369996 3.357061 0.000000 14 H 1.074471 2.412331 2.110670 0.000000 15 H 2.127621 3.786457 1.070783 3.049778 0.000000 16 H 2.121558 4.225050 1.074286 2.427614 1.805685 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 1.529623 0.688531 -0.230216 2 6 0 1.529930 -0.687362 -0.230454 3 1 0 1.423758 1.223716 -1.151632 4 1 0 2.037213 1.221408 0.551675 5 1 0 2.038096 -1.220267 0.551039 6 1 0 1.424131 -1.222193 -1.152043 7 6 0 -0.427187 -1.412547 0.494134 8 6 0 -1.293369 -0.697825 -0.290595 9 1 0 -0.355689 -2.478487 0.381166 10 1 0 -0.123089 -1.043514 1.452189 11 6 0 -1.294117 0.696600 -0.290706 12 1 0 -1.828649 -1.207145 -1.070693 13 6 0 -0.428773 1.412423 0.493937 14 1 0 -1.829875 1.205186 -1.070957 15 1 0 -0.124176 1.043989 1.452088 16 1 0 -0.358365 2.478388 0.380569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454437 3.6239606 2.3545106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16235 -11.16212 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01489 -0.97892 -0.84876 Alpha occ. eigenvalues -- -0.79316 -0.71237 -0.67580 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56499 -0.51451 -0.50040 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14240 0.17296 0.26626 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44671 0.49574 0.53394 Alpha virt. eigenvalues -- 0.60228 0.66368 0.83946 0.88185 0.92839 Alpha virt. eigenvalues -- 0.97470 1.00370 1.00718 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08637 1.10665 1.12707 1.18702 Alpha virt. eigenvalues -- 1.20794 1.30191 1.31991 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37295 1.38084 1.39956 1.42614 1.44079 Alpha virt. eigenvalues -- 1.47231 1.52612 1.57278 1.63117 1.67556 Alpha virt. eigenvalues -- 1.78621 1.88038 1.92904 2.21313 2.29894 Alpha virt. eigenvalues -- 2.77294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343465 0.439488 0.396626 0.392403 -0.049496 -0.046145 2 C 0.439488 5.343623 -0.046146 -0.049506 0.392404 0.396622 3 H 0.396626 -0.046146 0.461720 -0.024575 0.002163 -0.002517 4 H 0.392403 -0.049506 -0.024575 0.478604 -0.002414 0.002164 5 H -0.049496 0.392404 0.002163 -0.002414 0.478575 -0.024573 6 H -0.046145 0.396622 -0.002517 0.002164 -0.024573 0.461725 7 C -0.016166 0.057111 0.000841 0.001089 -0.010782 -0.010066 8 C -0.023491 -0.028712 0.000716 0.000116 0.000491 -0.003437 9 H 0.000408 -0.005136 -0.000011 -0.000009 -0.000035 -0.000223 10 H -0.004681 -0.018164 0.000012 0.000160 -0.001613 0.000591 11 C -0.028653 -0.023484 -0.003432 0.000491 0.000116 0.000718 12 H -0.000030 0.000678 0.000006 0.000001 -0.000007 0.000067 13 C 0.057150 -0.016137 -0.010047 -0.010757 0.001089 0.000840 14 H 0.000678 -0.000030 0.000067 -0.000006 0.000001 0.000006 15 H -0.018138 -0.004674 0.000589 -0.001609 0.000160 0.000012 16 H -0.005124 0.000407 -0.000222 -0.000034 -0.000009 -0.000011 7 8 9 10 11 12 1 C -0.016166 -0.023491 0.000408 -0.004681 -0.028653 -0.000030 2 C 0.057111 -0.028712 -0.005136 -0.018164 -0.023484 0.000678 3 H 0.000841 0.000716 -0.000011 0.000012 -0.003432 0.000006 4 H 0.001089 0.000116 -0.000009 0.000160 0.000491 0.000001 5 H -0.010782 0.000491 -0.000035 -0.001613 0.000116 -0.000007 6 H -0.010066 -0.003437 -0.000223 0.000591 0.000718 0.000067 7 C 5.308071 0.464830 0.391034 0.400331 -0.101939 -0.038989 8 C 0.464830 5.237790 -0.046097 -0.053670 0.426718 0.406085 9 H 0.391034 -0.046097 0.470300 -0.024169 0.003348 -0.002545 10 H 0.400331 -0.053670 -0.024169 0.464876 0.000359 0.001904 11 C -0.101939 0.426718 0.003348 0.000359 5.237722 -0.038914 12 H -0.038989 0.406085 -0.002545 0.001904 -0.038914 0.451163 13 C -0.029678 -0.101931 0.000194 -0.000046 0.464858 0.002420 14 H 0.002420 -0.038920 -0.000044 0.000042 0.406085 -0.001634 15 H -0.000047 0.000360 -0.000035 0.004266 -0.053658 0.000042 16 H 0.000194 0.003348 -0.000001 -0.000035 -0.046111 -0.000044 13 14 15 16 1 C 0.057150 0.000678 -0.018138 -0.005124 2 C -0.016137 -0.000030 -0.004674 0.000407 3 H -0.010047 0.000067 0.000589 -0.000222 4 H -0.010757 -0.000006 -0.001609 -0.000034 5 H 0.001089 0.000001 0.000160 -0.000009 6 H 0.000840 0.000006 0.000012 -0.000011 7 C -0.029678 0.002420 -0.000047 0.000194 8 C -0.101931 -0.038920 0.000360 0.003348 9 H 0.000194 -0.000044 -0.000035 -0.000001 10 H -0.000046 0.000042 0.004266 -0.000035 11 C 0.464858 0.406085 -0.053658 -0.046111 12 H 0.002420 -0.001634 0.000042 -0.000044 13 C 5.307876 -0.038988 0.400323 0.391041 14 H -0.038988 0.451166 0.001903 -0.002546 15 H 0.400323 0.001903 0.464858 -0.024166 16 H 0.391041 -0.002546 -0.024166 0.470307 Mulliken atomic charges: 1 1 C -0.438293 2 C -0.438345 3 H 0.224209 4 H 0.213882 5 H 0.213930 6 H 0.224227 7 C -0.418253 8 C -0.244196 9 H 0.213020 10 H 0.229837 11 C -0.244225 12 H 0.219796 13 C -0.418207 14 H 0.219799 15 H 0.229815 16 H 0.213004 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000202 2 C -0.000188 7 C 0.024604 8 C -0.024400 11 C -0.024426 13 C 0.024612 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 597.2468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5716 Y= -0.0002 Z= 0.0647 Tot= 0.5752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4378 YY= -35.8787 ZZ= -37.4488 XY= -0.0032 XZ= 3.1313 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8493 YY= 2.7097 ZZ= 1.1396 XY= -0.0032 XZ= 3.1313 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5881 YYY= 0.0008 ZZZ= 0.4233 XYY= 1.5823 XXY= -0.0017 XXZ= -2.4921 XZZ= 1.1428 YZZ= 0.0011 YYZ= -1.1547 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1793 YYYY= -301.8551 ZZZZ= -99.5520 XXXY= -0.0150 XXXZ= 20.6207 YYYX= -0.0155 YYYZ= 0.0017 ZZZX= 4.3650 ZZZY= 0.0038 XXYY= -119.1880 XXZZ= -80.2039 YYZZ= -69.6689 XXYZ= 0.0016 YYXZ= 5.4937 ZZXY= 0.0010 N-N= 2.275537407073D+02 E-N=-9.934080500606D+02 KE= 2.311843015088D+02 1\1\GINC-CX1-14-33-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\01-Nov-2012\0\\# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Title Card Re quired\\0,1\C,1.8061014747,-0.5589723932,-2.0073511385\C,1.783571593,0 .8159175702,-2.0547958437\H,2.6828721401,-1.090690726,-2.3158746665\H, 0.8875880739,-1.1099267958,-2.0831263154\H,0.8476413418,1.3299560386,- 2.1677190419\H,2.6428889674,1.3534423256,-2.4000561107\C,2.0205966994, 1.6155520944,-0.008914052\C,3.1258395568,0.933404346,0.4269895918\H,2. 0709363038,2.6778971866,-0.1605353807\H,1.0355867328,1.2362211072,0.17 10679931\C,3.1491860383,-0.4599876773,0.4752998083\H,4.0557867426,1.46 18704082,0.529002727\C,2.0679016025,-1.2073235023,0.0890345584\H,4.096 2081177,-0.9486767386,0.6124855153\H,1.070463876,-0.8497373256,0.24339 09768\H,2.1541152293,-2.2753062777,0.0111199688\\Version=EM64L-G09RevC .01\State=1-A\HF=-231.6032085\RMSD=8.250e-09\RMSF=1.294e-05\Dipole=-0. 1252989,-0.0084411,-0.1882724\Quadrupole=1.9654292,2.0072218,-3.972651 ,-0.0062508,-0.1492338,-0.2098811\PG=C01 [X(C6H10)]\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 4 minutes 47.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 12:58:33 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8061014747,-0.5589723932,-2.0073511385 C,0,1.783571593,0.8159175702,-2.0547958437 H,0,2.6828721401,-1.090690726,-2.3158746665 H,0,0.8875880739,-1.1099267958,-2.0831263154 H,0,0.8476413418,1.3299560386,-2.1677190419 H,0,2.6428889674,1.3534423256,-2.4000561107 C,0,2.0205966994,1.6155520944,-0.008914052 C,0,3.1258395568,0.933404346,0.4269895918 H,0,2.0709363038,2.6778971866,-0.1605353807 H,0,1.0355867328,1.2362211072,0.1710679931 C,0,3.1491860383,-0.4599876773,0.4752998083 H,0,4.0557867426,1.4618704082,0.529002727 C,0,2.0679016025,-1.2073235023,0.0890345584 H,0,4.0962081177,-0.9486767386,0.6124855153 H,0,1.070463876,-0.8497373256,0.2433909768 H,0,2.1541152293,-2.2753062777,0.0111199688 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0708 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0738 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.8244 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.2099 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3857 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0738 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0708 calculate D2E/DX2 analytically ! ! R9 R(2,7) 2.2094 calculate D2E/DX2 analytically ! ! R10 R(2,8) 2.824 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.3855 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.8993 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.485 calculate D2E/DX2 analytically ! ! R14 R(5,7) 2.4734 calculate D2E/DX2 analytically ! ! R15 R(6,7) 2.4847 calculate D2E/DX2 analytically ! ! R16 R(6,8) 2.8986 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.37 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0708 calculate D2E/DX2 analytically ! ! R20 R(8,11) 1.3944 calculate D2E/DX2 analytically ! ! R21 R(8,12) 1.0745 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.37 calculate D2E/DX2 analytically ! ! R23 R(11,14) 1.0745 calculate D2E/DX2 analytically ! ! R24 R(13,15) 1.0708 calculate D2E/DX2 analytically ! ! R25 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9779 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7551 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 90.1763 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 109.1365 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 98.5848 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 115.1689 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 117.6313 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 119.1298 calculate D2E/DX2 analytically ! ! A9 A(4,1,13) 91.0168 calculate D2E/DX2 analytically ! ! A10 A(4,1,15) 74.946 calculate D2E/DX2 analytically ! ! A11 A(11,1,15) 47.2832 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 119.7542 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 119.974 calculate D2E/DX2 analytically ! ! A14 A(1,2,7) 109.1462 calculate D2E/DX2 analytically ! ! A15 A(1,2,8) 90.1997 calculate D2E/DX2 analytically ! ! A16 A(1,2,10) 98.5702 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 115.1683 calculate D2E/DX2 analytically ! ! A18 A(5,2,8) 119.1311 calculate D2E/DX2 analytically ! ! A19 A(5,2,10) 74.958 calculate D2E/DX2 analytically ! ! A20 A(6,2,10) 117.6486 calculate D2E/DX2 analytically ! ! A21 A(8,2,10) 47.2879 calculate D2E/DX2 analytically ! ! A22 A(2,7,9) 103.429 calculate D2E/DX2 analytically ! ! A23 A(5,7,6) 42.8311 calculate D2E/DX2 analytically ! ! A24 A(5,7,8) 127.0701 calculate D2E/DX2 analytically ! ! A25 A(5,7,9) 90.7574 calculate D2E/DX2 analytically ! ! A26 A(5,7,10) 70.7043 calculate D2E/DX2 analytically ! ! A27 A(6,7,9) 87.5216 calculate D2E/DX2 analytically ! ! A28 A(6,7,10) 110.7804 calculate D2E/DX2 analytically ! ! A29 A(8,7,9) 119.9659 calculate D2E/DX2 analytically ! ! A30 A(8,7,10) 120.8147 calculate D2E/DX2 analytically ! ! A31 A(9,7,10) 114.655 calculate D2E/DX2 analytically ! ! A32 A(2,8,11) 89.8185 calculate D2E/DX2 analytically ! ! A33 A(2,8,12) 121.0164 calculate D2E/DX2 analytically ! ! A34 A(6,8,11) 100.4503 calculate D2E/DX2 analytically ! ! A35 A(6,8,12) 99.5281 calculate D2E/DX2 analytically ! ! A36 A(7,8,11) 121.4719 calculate D2E/DX2 analytically ! ! A37 A(7,8,12) 118.9174 calculate D2E/DX2 analytically ! ! A38 A(11,8,12) 118.2744 calculate D2E/DX2 analytically ! ! A39 A(1,11,8) 89.8055 calculate D2E/DX2 analytically ! ! A40 A(1,11,14) 121.0251 calculate D2E/DX2 analytically ! ! A41 A(3,11,8) 100.4472 calculate D2E/DX2 analytically ! ! A42 A(3,11,14) 99.54 calculate D2E/DX2 analytically ! ! A43 A(8,11,13) 121.4743 calculate D2E/DX2 analytically ! ! A44 A(8,11,14) 118.2722 calculate D2E/DX2 analytically ! ! A45 A(13,11,14) 118.9166 calculate D2E/DX2 analytically ! ! A46 A(1,13,16) 103.4365 calculate D2E/DX2 analytically ! ! A47 A(3,13,15) 110.7537 calculate D2E/DX2 analytically ! ! A48 A(3,13,16) 87.5132 calculate D2E/DX2 analytically ! ! A49 A(11,13,15) 120.8229 calculate D2E/DX2 analytically ! ! A50 A(11,13,16) 119.961 calculate D2E/DX2 analytically ! ! A51 A(15,13,16) 114.6579 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 153.5215 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.0108 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,7) -103.7717 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,8) -82.2336 calculate D2E/DX2 analytically ! ! D5 D(3,1,2,10) -128.9623 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,5) -0.0245 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,6) -153.5567 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,7) 102.6823 calculate D2E/DX2 analytically ! ! D9 D(4,1,2,8) 124.2205 calculate D2E/DX2 analytically ! ! D10 D(4,1,2,10) 77.4917 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) -124.2519 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,6) 82.2158 calculate D2E/DX2 analytically ! ! D13 D(11,1,2,7) -21.5451 calculate D2E/DX2 analytically ! ! D14 D(11,1,2,8) -0.007 calculate D2E/DX2 analytically ! ! D15 D(11,1,2,10) -46.7357 calculate D2E/DX2 analytically ! ! D16 D(13,1,2,5) -102.7336 calculate D2E/DX2 analytically ! ! D17 D(13,1,2,6) 103.7342 calculate D2E/DX2 analytically ! ! D18 D(13,1,2,7) -0.0268 calculate D2E/DX2 analytically ! ! D19 D(13,1,2,8) 21.5114 calculate D2E/DX2 analytically ! ! D20 D(13,1,2,10) -25.2174 calculate D2E/DX2 analytically ! ! D21 D(15,1,2,5) -77.5348 calculate D2E/DX2 analytically ! ! D22 D(15,1,2,6) 128.9329 calculate D2E/DX2 analytically ! ! D23 D(15,1,2,7) 25.172 calculate D2E/DX2 analytically ! ! D24 D(15,1,2,8) 46.7101 calculate D2E/DX2 analytically ! ! D25 D(15,1,2,10) -0.0186 calculate D2E/DX2 analytically ! ! D26 D(2,1,11,8) 0.0141 calculate D2E/DX2 analytically ! ! D27 D(2,1,11,14) -123.4007 calculate D2E/DX2 analytically ! ! D28 D(4,1,11,8) -124.7271 calculate D2E/DX2 analytically ! ! D29 D(4,1,11,14) 111.8581 calculate D2E/DX2 analytically ! ! D30 D(15,1,11,8) -101.5422 calculate D2E/DX2 analytically ! ! D31 D(15,1,11,14) 135.043 calculate D2E/DX2 analytically ! ! D32 D(2,1,13,16) -175.4985 calculate D2E/DX2 analytically ! ! D33 D(4,1,13,16) 62.3903 calculate D2E/DX2 analytically ! ! D34 D(1,2,7,9) 175.5528 calculate D2E/DX2 analytically ! ! D35 D(1,2,8,11) 0.0141 calculate D2E/DX2 analytically ! ! D36 D(1,2,8,12) 123.4375 calculate D2E/DX2 analytically ! ! D37 D(5,2,8,11) 124.7707 calculate D2E/DX2 analytically ! ! D38 D(5,2,8,12) -111.8059 calculate D2E/DX2 analytically ! ! D39 D(10,2,8,11) 101.5275 calculate D2E/DX2 analytically ! ! D40 D(10,2,8,12) -135.0491 calculate D2E/DX2 analytically ! ! D41 D(1,3,11,13) 59.0904 calculate D2E/DX2 analytically ! ! D42 D(2,6,7,8) 111.0318 calculate D2E/DX2 analytically ! ! D43 D(5,7,8,11) -54.8381 calculate D2E/DX2 analytically ! ! D44 D(5,7,8,12) 111.7335 calculate D2E/DX2 analytically ! ! D45 D(9,7,8,11) -171.8836 calculate D2E/DX2 analytically ! ! D46 D(9,7,8,12) -5.3121 calculate D2E/DX2 analytically ! ! D47 D(10,7,8,11) 33.351 calculate D2E/DX2 analytically ! ! D48 D(10,7,8,12) -160.0775 calculate D2E/DX2 analytically ! ! D49 D(2,8,11,1) -0.0069 calculate D2E/DX2 analytically ! ! D50 D(2,8,11,3) 18.7941 calculate D2E/DX2 analytically ! ! D51 D(2,8,11,13) -40.969 calculate D2E/DX2 analytically ! ! D52 D(2,8,11,14) 125.6835 calculate D2E/DX2 analytically ! ! D53 D(6,8,11,1) -18.8183 calculate D2E/DX2 analytically ! ! D54 D(6,8,11,3) -0.0173 calculate D2E/DX2 analytically ! ! D55 D(6,8,11,13) -59.7805 calculate D2E/DX2 analytically ! ! D56 D(6,8,11,14) 106.872 calculate D2E/DX2 analytically ! ! D57 D(7,8,11,1) 40.9588 calculate D2E/DX2 analytically ! ! D58 D(7,8,11,3) 59.7598 calculate D2E/DX2 analytically ! ! D59 D(7,8,11,13) -0.0034 calculate D2E/DX2 analytically ! ! D60 D(7,8,11,14) 166.6491 calculate D2E/DX2 analytically ! ! D61 D(12,8,11,1) -125.6962 calculate D2E/DX2 analytically ! ! D62 D(12,8,11,3) -106.8952 calculate D2E/DX2 analytically ! ! D63 D(12,8,11,13) -166.6583 calculate D2E/DX2 analytically ! ! D64 D(12,8,11,14) -0.0058 calculate D2E/DX2 analytically ! ! D65 D(8,11,13,15) -33.3464 calculate D2E/DX2 analytically ! ! D66 D(8,11,13,16) 171.8712 calculate D2E/DX2 analytically ! ! D67 D(14,11,13,15) 160.0847 calculate D2E/DX2 analytically ! ! D68 D(14,11,13,16) 5.3023 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 1.806101 -0.558972 -2.007351 2 6 0 1.783572 0.815918 -2.054796 3 1 0 2.682872 -1.090691 -2.315875 4 1 0 0.887588 -1.109927 -2.083126 5 1 0 0.847641 1.329956 -2.167719 6 1 0 2.642889 1.353442 -2.400056 7 6 0 2.020597 1.615552 -0.008914 8 6 0 3.125840 0.933404 0.426990 9 1 0 2.070936 2.677897 -0.160535 10 1 0 1.035587 1.236221 0.171068 11 6 0 3.149186 -0.459988 0.475300 12 1 0 4.055787 1.461870 0.529003 13 6 0 2.067902 -1.207324 0.089035 14 1 0 4.096208 -0.948677 0.612486 15 1 0 1.070464 -0.849737 0.243391 16 1 0 2.154115 -2.275306 0.011120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375893 0.000000 3 H 1.070812 2.124161 0.000000 4 H 1.073760 2.124256 1.810411 0.000000 5 H 2.124244 1.073756 3.041308 2.441676 0.000000 6 H 2.124091 1.070777 2.445909 3.041334 1.810372 7 C 2.961134 2.209350 3.617240 3.607534 2.473424 8 C 3.145618 2.823959 3.437512 3.935182 3.475623 9 H 3.736066 2.671660 4.384314 4.409567 2.709646 10 H 2.926076 2.385499 3.783246 3.256947 2.348198 11 C 2.824399 3.145508 2.899291 3.476031 3.935296 12 H 3.946895 3.500890 4.061255 4.845084 4.193078 13 C 2.209917 2.961479 2.485031 2.474047 3.608290 14 H 3.501429 3.946704 3.254686 4.193753 4.845089 15 H 2.385696 2.926532 3.034429 2.348153 3.257939 16 H 2.672291 3.736439 2.664170 2.710732 4.410457 6 7 8 9 10 6 H 0.000000 7 C 2.484655 0.000000 8 C 2.898596 1.370000 0.000000 9 H 2.663975 1.074291 2.121618 0.000000 10 H 3.034442 1.070761 2.127522 1.805641 0.000000 11 C 3.436937 2.411647 1.394425 3.378347 2.727083 12 H 3.253832 2.110680 1.074470 2.427718 3.049696 13 C 3.617140 2.824970 2.411672 3.893229 2.653924 14 H 4.060455 3.357018 2.125618 4.225083 3.786295 15 H 3.783429 2.654065 2.727246 3.688944 2.087503 16 H 4.384118 3.893200 3.378316 4.956875 3.688836 11 12 13 14 15 11 C 0.000000 12 H 2.125640 0.000000 13 C 1.369996 3.357061 0.000000 14 H 1.074471 2.412331 2.110670 0.000000 15 H 2.127621 3.786457 1.070783 3.049778 0.000000 16 H 2.121558 4.225050 1.074286 2.427614 1.805685 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 1.529623 0.688531 -0.230216 2 6 0 1.529930 -0.687362 -0.230454 3 1 0 1.423758 1.223716 -1.151632 4 1 0 2.037213 1.221408 0.551675 5 1 0 2.038096 -1.220267 0.551039 6 1 0 1.424131 -1.222193 -1.152043 7 6 0 -0.427187 -1.412547 0.494134 8 6 0 -1.293369 -0.697825 -0.290595 9 1 0 -0.355689 -2.478487 0.381166 10 1 0 -0.123089 -1.043514 1.452189 11 6 0 -1.294117 0.696600 -0.290706 12 1 0 -1.828649 -1.207145 -1.070693 13 6 0 -0.428773 1.412423 0.493937 14 1 0 -1.829875 1.205186 -1.070957 15 1 0 -0.124176 1.043989 1.452088 16 1 0 -0.358365 2.478388 0.380569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454437 3.6239606 2.3545106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5537407073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: 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) 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=4687468. SCF Done: E(RHF) = -231.603208550 A.U. after 1 cycles Convg = 0.1201D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.85D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.05D-05 2.17D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.99D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.66D-09 1.31D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.78D-10 2.45D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.96D-12 3.97D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 4.20D-14 4.47D-08. Inverted reduced A of dimension 32 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-03 2.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-05 1.11D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 6.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.75D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.85D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16235 -11.16212 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01489 -0.97892 -0.84876 Alpha occ. eigenvalues -- -0.79316 -0.71237 -0.67580 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56499 -0.51451 -0.50040 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14240 0.17296 0.26626 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44671 0.49574 0.53394 Alpha virt. eigenvalues -- 0.60228 0.66368 0.83946 0.88185 0.92839 Alpha virt. eigenvalues -- 0.97470 1.00370 1.00718 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08637 1.10665 1.12707 1.18702 Alpha virt. eigenvalues -- 1.20794 1.30191 1.31991 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37295 1.38084 1.39956 1.42614 1.44079 Alpha virt. eigenvalues -- 1.47231 1.52612 1.57278 1.63117 1.67556 Alpha virt. eigenvalues -- 1.78621 1.88038 1.92904 2.21313 2.29894 Alpha virt. eigenvalues -- 2.77294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343465 0.439488 0.396626 0.392403 -0.049496 -0.046145 2 C 0.439488 5.343623 -0.046146 -0.049506 0.392404 0.396622 3 H 0.396626 -0.046146 0.461720 -0.024575 0.002163 -0.002517 4 H 0.392403 -0.049506 -0.024575 0.478604 -0.002414 0.002164 5 H -0.049496 0.392404 0.002163 -0.002414 0.478575 -0.024573 6 H -0.046145 0.396622 -0.002517 0.002164 -0.024573 0.461725 7 C -0.016166 0.057111 0.000841 0.001089 -0.010782 -0.010066 8 C -0.023491 -0.028712 0.000716 0.000116 0.000491 -0.003437 9 H 0.000408 -0.005136 -0.000011 -0.000009 -0.000035 -0.000223 10 H -0.004681 -0.018164 0.000012 0.000160 -0.001613 0.000591 11 C -0.028653 -0.023484 -0.003432 0.000491 0.000116 0.000718 12 H -0.000030 0.000678 0.000006 0.000001 -0.000007 0.000067 13 C 0.057150 -0.016137 -0.010047 -0.010757 0.001089 0.000840 14 H 0.000678 -0.000030 0.000067 -0.000006 0.000001 0.000006 15 H -0.018138 -0.004674 0.000589 -0.001609 0.000160 0.000012 16 H -0.005124 0.000407 -0.000222 -0.000034 -0.000009 -0.000011 7 8 9 10 11 12 1 C -0.016166 -0.023491 0.000408 -0.004681 -0.028653 -0.000030 2 C 0.057111 -0.028712 -0.005136 -0.018164 -0.023484 0.000678 3 H 0.000841 0.000716 -0.000011 0.000012 -0.003432 0.000006 4 H 0.001089 0.000116 -0.000009 0.000160 0.000491 0.000001 5 H -0.010782 0.000491 -0.000035 -0.001613 0.000116 -0.000007 6 H -0.010066 -0.003437 -0.000223 0.000591 0.000718 0.000067 7 C 5.308071 0.464830 0.391034 0.400331 -0.101939 -0.038989 8 C 0.464830 5.237790 -0.046097 -0.053670 0.426718 0.406085 9 H 0.391034 -0.046097 0.470300 -0.024169 0.003348 -0.002545 10 H 0.400331 -0.053670 -0.024169 0.464876 0.000359 0.001904 11 C -0.101939 0.426718 0.003348 0.000359 5.237722 -0.038914 12 H -0.038989 0.406085 -0.002545 0.001904 -0.038914 0.451163 13 C -0.029678 -0.101931 0.000194 -0.000046 0.464858 0.002420 14 H 0.002420 -0.038920 -0.000044 0.000042 0.406085 -0.001634 15 H -0.000047 0.000360 -0.000035 0.004266 -0.053658 0.000042 16 H 0.000194 0.003348 -0.000001 -0.000035 -0.046111 -0.000044 13 14 15 16 1 C 0.057150 0.000678 -0.018138 -0.005124 2 C -0.016137 -0.000030 -0.004674 0.000407 3 H -0.010047 0.000067 0.000589 -0.000222 4 H -0.010757 -0.000006 -0.001609 -0.000034 5 H 0.001089 0.000001 0.000160 -0.000009 6 H 0.000840 0.000006 0.000012 -0.000011 7 C -0.029678 0.002420 -0.000047 0.000194 8 C -0.101931 -0.038920 0.000360 0.003348 9 H 0.000194 -0.000044 -0.000035 -0.000001 10 H -0.000046 0.000042 0.004266 -0.000035 11 C 0.464858 0.406085 -0.053658 -0.046111 12 H 0.002420 -0.001634 0.000042 -0.000044 13 C 5.307876 -0.038988 0.400323 0.391041 14 H -0.038988 0.451166 0.001903 -0.002546 15 H 0.400323 0.001903 0.464858 -0.024166 16 H 0.391041 -0.002546 -0.024166 0.470307 Mulliken atomic charges: 1 1 C -0.438293 2 C -0.438345 3 H 0.224209 4 H 0.213882 5 H 0.213930 6 H 0.224227 7 C -0.418253 8 C -0.244196 9 H 0.213020 10 H 0.229837 11 C -0.244225 12 H 0.219796 13 C -0.418207 14 H 0.219799 15 H 0.229815 16 H 0.213004 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000202 2 C -0.000188 7 C 0.024604 8 C -0.024400 11 C -0.024426 13 C 0.024612 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.048084 2 C -0.048063 3 H 0.009135 4 H 0.023888 5 H 0.023954 6 H 0.009105 7 C 0.065781 8 C -0.109251 9 H 0.016439 10 H 0.012538 11 C -0.109093 12 H 0.029490 13 C 0.065693 14 H 0.029481 15 H 0.012579 16 H 0.016407 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015060 2 C -0.015004 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.094758 8 C -0.079761 9 H 0.000000 10 H 0.000000 11 C -0.079612 12 H 0.000000 13 C 0.094679 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5716 Y= -0.0002 Z= 0.0647 Tot= 0.5752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4378 YY= -35.8787 ZZ= -37.4488 XY= -0.0032 XZ= 3.1313 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8493 YY= 2.7097 ZZ= 1.1396 XY= -0.0032 XZ= 3.1313 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5881 YYY= 0.0008 ZZZ= 0.4233 XYY= 1.5823 XXY= -0.0017 XXZ= -2.4921 XZZ= 1.1428 YZZ= 0.0011 YYZ= -1.1547 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1793 YYYY= -301.8551 ZZZZ= -99.5520 XXXY= -0.0150 XXXZ= 20.6207 YYYX= -0.0155 YYYZ= 0.0017 ZZZX= 4.3650 ZZZY= 0.0038 XXYY= -119.1880 XXZZ= -80.2039 YYZZ= -69.6689 XXYZ= 0.0016 YYXZ= 5.4937 ZZXY= 0.0010 N-N= 2.275537407073D+02 E-N=-9.934080500140D+02 KE= 2.311843014978D+02 Exact polarizability: 65.862 -0.003 73.838 7.846 0.004 45.330 Approx polarizability: 63.456 -0.001 72.913 9.115 0.005 42.211 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.2670 -2.9944 -2.2969 -1.4367 -0.0007 -0.0003 Low frequencies --- 0.0003 166.5619 284.3405 ****** 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 -- -818.2670 166.5619 284.3405 Red. masses -- 7.0072 2.0104 4.4033 Frc consts -- 2.7643 0.0329 0.2098 IR Inten -- 9.3186 0.6928 1.1460 Raman Activ -- 185.9974 0.1520 5.9213 Depolar (P) -- 0.4421 0.7500 0.7500 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.14 -0.11 0.07 -0.02 0.17 -0.06 0.19 0.07 2 6 0.32 0.14 -0.11 -0.07 -0.02 -0.17 0.06 0.19 -0.07 3 1 -0.20 0.02 0.05 0.21 0.23 0.30 0.04 0.26 0.09 4 1 -0.20 0.04 0.09 0.04 -0.27 0.36 -0.03 0.13 0.11 5 1 -0.20 -0.04 0.09 -0.04 -0.27 -0.36 0.03 0.13 -0.11 6 1 -0.20 -0.02 0.05 -0.21 0.23 -0.30 -0.04 0.26 -0.09 7 6 -0.33 -0.09 0.08 0.05 0.04 0.06 -0.24 -0.15 0.09 8 6 0.02 -0.10 0.04 0.01 -0.02 0.05 -0.12 -0.05 0.06 9 1 -0.11 -0.06 0.02 0.05 0.03 0.14 -0.35 -0.16 0.11 10 1 0.24 0.08 -0.18 0.10 0.12 0.02 -0.06 -0.12 0.02 11 6 0.02 0.10 0.04 -0.01 -0.02 -0.05 0.12 -0.05 -0.06 12 1 0.12 0.00 -0.09 0.00 -0.09 0.10 -0.23 -0.02 0.11 13 6 -0.33 0.09 0.08 -0.05 0.04 -0.06 0.24 -0.15 -0.09 14 1 0.12 0.00 -0.09 0.00 -0.09 -0.10 0.23 -0.02 -0.12 15 1 0.24 -0.08 -0.18 -0.10 0.12 -0.02 0.06 -0.12 -0.02 16 1 -0.11 0.06 0.02 -0.05 0.03 -0.14 0.35 -0.16 -0.11 4 5 6 A A A Frequencies -- 324.4472 426.9452 476.3759 Red. masses -- 2.7562 2.5597 2.6353 Frc consts -- 0.1709 0.2749 0.3524 IR Inten -- 0.5654 0.2494 2.9946 Raman Activ -- 10.2470 8.2706 7.0815 Depolar (P) -- 0.6210 0.7172 0.7500 Depolar (U) -- 0.7662 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.07 0.08 0.00 -0.01 0.22 0.08 -0.06 2 6 0.11 0.00 0.07 0.08 0.00 -0.01 -0.22 0.08 0.06 3 1 0.26 0.00 0.05 0.09 0.01 -0.01 0.33 0.07 -0.09 4 1 0.00 0.00 0.15 0.05 0.01 0.01 0.29 0.01 -0.05 5 1 0.00 0.00 0.15 0.05 -0.01 0.01 -0.29 0.01 0.05 6 1 0.26 0.00 0.05 0.09 -0.01 -0.01 -0.33 0.07 0.09 7 6 0.04 -0.04 -0.16 0.01 0.22 0.03 -0.04 -0.03 0.03 8 6 -0.16 0.00 0.09 -0.10 0.00 -0.06 0.05 -0.05 -0.07 9 1 0.03 -0.03 -0.28 0.04 0.20 0.33 0.14 -0.01 -0.05 10 1 0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.30 -0.05 0.13 11 6 -0.16 0.00 0.09 -0.10 0.00 -0.06 -0.05 -0.05 0.07 12 1 -0.37 0.03 0.22 -0.16 -0.12 0.07 0.21 -0.02 -0.21 13 6 0.04 0.04 -0.16 0.01 -0.22 0.03 0.04 -0.03 -0.03 14 1 -0.37 -0.03 0.22 -0.16 0.12 0.07 -0.21 -0.02 0.21 15 1 0.14 0.14 -0.15 0.00 -0.47 -0.06 0.30 -0.05 -0.13 16 1 0.03 0.03 -0.28 0.04 -0.20 0.33 -0.14 -0.01 0.05 7 8 9 A A A Frequencies -- 567.4470 668.8269 730.6352 Red. masses -- 2.6461 2.0082 1.1030 Frc consts -- 0.5020 0.5293 0.3469 IR Inten -- 0.5505 0.2278 4.0986 Raman Activ -- 6.5094 1.1955 15.1475 Depolar (P) -- 0.7500 0.7500 0.5996 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 -0.06 0.00 0.00 0.00 0.03 0.01 0.05 2 6 -0.13 0.04 0.06 0.00 0.00 0.00 0.03 -0.01 0.05 3 1 0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 -0.09 0.05 4 1 0.14 0.05 -0.08 -0.03 -0.01 0.03 0.45 0.09 -0.27 5 1 -0.14 0.05 0.08 0.03 -0.01 -0.03 0.45 -0.09 -0.27 6 1 -0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 0.09 0.05 7 6 0.09 -0.02 -0.09 0.02 -0.07 0.07 0.00 0.00 -0.01 8 6 -0.13 0.00 0.14 0.11 0.11 0.10 -0.02 0.00 -0.02 9 1 -0.01 -0.03 -0.15 -0.11 -0.04 -0.33 0.00 0.00 -0.06 10 1 0.28 -0.14 -0.10 0.06 -0.47 0.22 -0.05 -0.05 0.02 11 6 0.13 0.00 -0.14 -0.11 0.11 -0.10 -0.02 0.00 -0.02 12 1 -0.37 -0.05 0.34 0.24 0.02 0.07 -0.04 0.00 -0.01 13 6 -0.09 -0.02 0.09 -0.02 -0.07 -0.07 0.00 0.00 -0.01 14 1 0.37 -0.05 -0.34 -0.24 0.02 -0.07 -0.04 0.00 -0.01 15 1 -0.28 -0.14 0.10 -0.06 -0.47 -0.22 -0.05 0.05 0.02 16 1 0.01 -0.03 0.15 0.11 -0.04 0.33 0.00 0.00 -0.06 10 11 12 A A A Frequencies -- 789.5225 867.8235 896.3766 Red. masses -- 1.2067 1.2974 1.4425 Frc consts -- 0.4432 0.5757 0.6829 IR Inten -- 45.8217 0.7200 1.1269 Raman Activ -- 9.6563 107.7038 4.5599 Depolar (P) -- 0.6671 0.2147 0.7500 Depolar (U) -- 0.8003 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.05 0.06 -0.04 0.04 0.02 -0.01 2 6 0.01 0.01 -0.01 0.05 -0.06 -0.04 -0.04 0.02 0.01 3 1 -0.02 0.00 0.00 0.38 0.06 -0.09 -0.01 -0.02 -0.03 4 1 -0.06 0.01 0.02 0.27 -0.09 -0.07 0.11 0.02 -0.05 5 1 -0.06 -0.01 0.02 0.27 0.09 -0.07 -0.11 0.02 0.05 6 1 -0.02 0.00 0.00 0.38 -0.06 -0.09 0.01 -0.02 0.03 7 6 0.01 0.05 0.00 -0.02 -0.02 0.05 0.02 -0.04 -0.02 8 6 -0.06 -0.01 0.04 -0.04 0.04 -0.01 0.11 0.03 -0.05 9 1 0.36 0.11 -0.29 -0.24 -0.04 0.04 -0.44 -0.11 0.32 10 1 -0.14 -0.09 0.11 -0.32 -0.17 0.21 0.29 0.13 -0.18 11 6 -0.06 0.01 0.04 -0.04 -0.04 -0.01 -0.11 0.03 0.05 12 1 0.37 0.04 -0.29 0.04 0.04 -0.07 -0.09 -0.01 0.12 13 6 0.01 -0.05 0.00 -0.02 0.02 0.05 -0.02 -0.04 0.02 14 1 0.37 -0.04 -0.29 0.04 -0.04 -0.07 0.09 -0.01 -0.12 15 1 -0.14 0.09 0.11 -0.32 0.17 0.21 -0.29 0.13 0.18 16 1 0.36 -0.11 -0.29 -0.24 0.04 0.04 0.44 -0.11 -0.32 13 14 15 A A A Frequencies -- 966.5066 1045.2604 1090.3410 Red. masses -- 1.0262 1.7379 1.2143 Frc consts -- 0.5648 1.1187 0.8505 IR Inten -- 0.4611 16.8352 18.8240 Raman Activ -- 7.3603 11.3081 6.4950 Depolar (P) -- 0.6250 0.0495 0.1018 Depolar (U) -- 0.7692 0.0943 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 2 6 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 3 1 -0.09 0.42 0.25 -0.10 0.04 0.04 0.00 0.00 -0.01 4 1 0.18 -0.43 0.15 -0.10 0.01 0.05 -0.08 0.03 0.02 5 1 0.18 0.43 0.15 -0.10 -0.01 0.05 -0.07 -0.03 0.02 6 1 -0.09 -0.42 0.25 -0.10 -0.04 0.04 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 0.06 8 6 0.00 -0.01 0.00 0.07 0.10 0.01 0.02 -0.03 -0.06 9 1 0.06 0.01 -0.02 -0.33 0.15 -0.42 0.38 0.03 -0.18 10 1 0.04 0.01 -0.02 0.10 -0.27 0.10 -0.23 -0.10 0.17 11 6 0.00 0.01 0.00 0.07 -0.10 0.01 0.02 0.03 -0.06 12 1 -0.02 -0.01 0.01 -0.07 0.01 0.18 -0.35 -0.14 0.26 13 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 0.06 14 1 -0.02 0.01 0.01 -0.07 -0.01 0.18 -0.35 0.14 0.26 15 1 0.04 -0.01 -0.02 0.10 0.27 0.10 -0.23 0.10 0.17 16 1 0.06 -0.01 -0.02 -0.33 -0.15 -0.42 0.39 -0.03 -0.18 16 17 18 A A A Frequencies -- 1097.9260 1115.9868 1145.9412 Red. masses -- 1.1650 1.1512 1.2008 Frc consts -- 0.8274 0.8447 0.9290 IR Inten -- 15.9752 0.6118 12.5515 Raman Activ -- 1.8860 0.4114 0.8713 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.04 -0.04 0.00 -0.05 0.02 -0.01 0.02 2 6 0.05 0.01 -0.04 0.04 0.00 0.05 -0.02 -0.01 -0.02 3 1 0.13 -0.11 -0.06 0.54 0.00 -0.12 -0.25 0.01 0.07 4 1 0.44 -0.08 -0.21 -0.28 -0.07 0.16 0.08 0.02 -0.04 5 1 -0.44 -0.08 0.21 0.28 -0.07 -0.16 -0.08 0.02 0.04 6 1 -0.13 -0.11 0.06 -0.54 0.00 0.12 0.25 0.01 -0.07 7 6 -0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 0.02 0.02 8 6 0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 9 1 0.27 0.04 -0.16 0.09 0.02 -0.08 0.12 0.04 -0.14 10 1 0.30 0.07 -0.13 0.06 0.00 -0.02 -0.20 -0.09 0.13 11 6 -0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 12 1 0.03 -0.04 0.02 -0.20 -0.02 0.14 -0.43 -0.09 0.34 13 6 0.05 0.00 -0.02 0.01 0.00 0.00 0.01 0.02 -0.02 14 1 -0.03 -0.04 -0.02 0.20 -0.02 -0.14 0.43 -0.09 -0.34 15 1 -0.30 0.07 0.14 -0.06 0.00 0.02 0.20 -0.09 -0.13 16 1 -0.27 0.04 0.16 -0.09 0.02 0.08 -0.12 0.04 0.14 19 20 21 A A A Frequencies -- 1176.2349 1176.5581 1213.3701 Red. masses -- 1.3036 1.1897 1.4728 Frc consts -- 1.0626 0.9703 1.2776 IR Inten -- 3.8500 56.0456 1.0107 Raman Activ -- 0.7901 1.2584 12.8746 Depolar (P) -- 0.7250 0.5434 0.1318 Depolar (U) -- 0.8405 0.7041 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.04 -0.03 -0.01 0.02 -0.02 -0.01 0.01 2 6 -0.06 -0.02 0.02 -0.06 0.01 0.03 -0.02 0.01 0.01 3 1 -0.33 0.11 0.09 0.24 -0.12 -0.08 0.12 -0.06 -0.04 4 1 -0.38 0.13 0.16 0.19 -0.08 -0.08 0.14 -0.06 -0.06 5 1 0.24 0.07 -0.10 0.34 0.13 -0.14 0.14 0.06 -0.06 6 1 0.17 0.04 -0.04 0.36 0.15 -0.11 0.12 0.06 -0.05 7 6 -0.05 -0.02 0.03 -0.06 0.00 0.05 -0.07 0.01 -0.04 8 6 0.01 0.02 -0.01 0.00 -0.01 -0.03 0.07 0.08 0.05 9 1 0.23 0.01 -0.05 0.20 0.05 -0.19 0.28 0.04 0.01 10 1 0.27 0.09 -0.13 0.51 0.00 -0.14 -0.17 0.26 -0.11 11 6 -0.01 0.01 0.02 -0.01 0.02 -0.02 0.07 -0.08 0.05 12 1 0.01 0.07 -0.04 0.05 -0.13 0.01 -0.17 0.46 -0.02 13 6 0.07 -0.02 -0.05 -0.03 -0.01 0.03 -0.07 -0.01 -0.04 14 1 -0.04 -0.01 0.03 0.04 0.14 0.03 -0.17 -0.46 -0.02 15 1 -0.49 0.08 0.18 0.32 0.05 -0.07 -0.17 -0.26 -0.11 16 1 -0.30 0.03 0.14 0.06 -0.04 -0.14 0.28 -0.04 0.01 22 23 24 A A A Frequencies -- 1230.9297 1349.8153 1387.0749 Red. masses -- 1.5184 1.8539 1.5025 Frc consts -- 1.3555 1.9901 1.7032 IR Inten -- 0.4117 0.6836 0.0016 Raman Activ -- 5.5592 41.4387 1.6295 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2617 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 0.18 0.00 0.03 0.00 0.10 2 6 0.01 0.00 -0.01 0.02 -0.18 0.00 -0.03 0.00 -0.10 3 1 0.02 -0.01 0.00 -0.05 0.36 0.09 0.10 -0.36 -0.13 4 1 0.04 -0.01 -0.02 -0.11 0.35 -0.02 -0.09 0.35 -0.07 5 1 -0.04 -0.01 0.02 -0.11 -0.35 -0.02 0.09 0.35 0.07 6 1 -0.02 -0.01 0.00 -0.05 -0.36 0.09 -0.10 -0.36 0.13 7 6 0.04 -0.12 0.01 -0.02 -0.02 0.05 0.05 0.01 0.06 8 6 0.01 0.08 0.03 -0.02 0.05 -0.03 -0.04 -0.01 -0.06 9 1 0.39 -0.13 0.31 0.15 0.00 -0.03 -0.06 0.00 0.02 10 1 -0.21 0.18 -0.01 0.32 -0.01 -0.07 0.17 -0.21 0.11 11 6 -0.01 0.08 -0.03 -0.02 -0.05 -0.03 0.04 -0.01 0.06 12 1 -0.15 0.34 -0.03 -0.06 0.20 -0.11 -0.15 0.24 -0.16 13 6 -0.04 -0.12 -0.01 -0.02 0.02 0.05 -0.05 0.01 -0.06 14 1 0.15 0.34 0.03 -0.06 -0.20 -0.11 0.15 0.24 0.16 15 1 0.21 0.18 0.01 0.32 0.01 -0.07 -0.17 -0.21 -0.11 16 1 -0.39 -0.13 -0.31 0.15 0.00 -0.03 0.06 0.00 -0.02 25 26 27 A A A Frequencies -- 1401.4020 1438.6813 1597.4643 Red. masses -- 1.4785 1.5598 1.2299 Frc consts -- 1.7108 1.9021 1.8491 IR Inten -- 0.0236 0.4906 2.9582 Raman Activ -- 4.8462 5.5022 5.3731 Depolar (P) -- 0.7500 0.3032 0.7500 Depolar (U) -- 0.8571 0.4653 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.08 0.01 -0.09 -0.01 0.00 0.00 0.00 2 6 0.03 0.00 0.08 0.01 0.09 0.00 0.00 0.00 0.00 3 1 -0.08 0.30 0.10 -0.09 -0.16 -0.02 0.01 0.01 0.00 4 1 0.17 -0.33 0.03 -0.07 -0.15 0.08 0.01 0.00 -0.01 5 1 -0.17 -0.33 -0.03 -0.07 0.15 0.08 -0.01 0.00 0.01 6 1 0.08 0.30 -0.10 -0.09 0.16 -0.02 -0.01 0.01 0.00 7 6 0.05 0.01 0.07 0.06 -0.01 0.07 -0.01 0.00 -0.02 8 6 -0.04 -0.01 -0.07 -0.06 0.04 -0.07 -0.05 0.06 -0.06 9 1 -0.06 0.00 0.01 -0.02 -0.03 0.08 0.20 -0.04 0.38 10 1 0.21 -0.21 0.11 0.22 -0.21 0.11 0.10 -0.34 0.09 11 6 0.04 -0.01 0.07 -0.06 -0.04 -0.07 0.05 0.06 0.06 12 1 -0.16 0.27 -0.17 -0.21 0.44 -0.23 0.13 -0.37 0.10 13 6 -0.05 0.01 -0.07 0.06 0.01 0.07 0.01 0.00 0.02 14 1 0.16 0.27 0.17 -0.21 -0.44 -0.23 -0.13 -0.37 -0.10 15 1 -0.21 -0.21 -0.11 0.22 0.21 0.11 -0.10 -0.34 -0.09 16 1 0.06 0.00 -0.01 -0.02 0.03 0.08 -0.20 -0.04 -0.38 28 29 30 A A A Frequencies -- 1633.1210 1634.1732 1690.4352 Red. masses -- 1.1065 1.8244 1.2488 Frc consts -- 1.7388 2.8706 2.1026 IR Inten -- 2.7759 7.5552 3.6953 Raman Activ -- 4.4646 11.7910 12.2730 Depolar (P) -- 0.7500 0.4569 0.5176 Depolar (U) -- 0.8571 0.6272 0.6821 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.02 0.01 -0.01 0.02 0.08 -0.01 2 6 -0.01 0.07 0.00 0.02 -0.01 -0.01 0.02 -0.08 -0.01 3 1 -0.19 -0.40 -0.24 -0.14 -0.15 -0.08 -0.17 -0.26 -0.18 4 1 -0.01 -0.38 0.30 -0.05 -0.15 0.14 -0.02 -0.25 0.25 5 1 0.01 -0.39 -0.31 -0.05 0.15 0.14 -0.02 0.25 0.25 6 1 0.19 -0.40 0.24 -0.13 0.15 -0.07 -0.17 0.26 -0.18 7 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 0.02 -0.04 0.04 8 6 0.00 0.00 0.00 -0.03 0.18 -0.02 -0.01 0.01 -0.01 9 1 0.00 0.00 0.00 0.26 -0.06 0.33 -0.13 0.00 -0.31 10 1 -0.01 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 -0.09 11 6 0.00 0.00 0.00 -0.03 -0.18 -0.02 -0.01 -0.01 -0.01 12 1 0.00 -0.01 0.00 0.20 -0.31 0.16 0.01 -0.02 -0.01 13 6 0.00 0.00 0.00 -0.03 0.04 -0.02 0.02 0.04 0.04 14 1 -0.01 -0.01 0.00 0.20 0.31 0.16 0.01 0.02 -0.01 15 1 0.00 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 -0.09 16 1 -0.01 0.00 0.00 0.26 0.06 0.33 -0.13 0.00 -0.31 31 32 33 A A A Frequencies -- 1724.8204 1736.3486 3315.6775 Red. masses -- 1.8408 2.0137 1.0595 Frc consts -- 3.2266 3.5770 6.8630 IR Inten -- 2.7503 2.7306 1.9127 Raman Activ -- 16.6417 9.1834 7.4033 Depolar (P) -- 0.7298 0.7500 0.7500 Depolar (U) -- 0.8438 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 0.01 2 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 3 1 -0.11 -0.23 -0.19 0.01 0.00 0.00 0.04 -0.14 0.25 4 1 0.04 -0.22 0.21 0.02 0.00 -0.01 -0.21 -0.22 -0.34 5 1 0.04 0.22 0.21 -0.02 0.00 0.01 0.21 -0.22 0.34 6 1 -0.11 0.23 -0.19 -0.01 0.00 0.00 -0.04 -0.14 -0.25 7 6 -0.05 0.07 -0.05 0.08 -0.09 0.09 0.01 -0.02 0.01 8 6 0.04 -0.11 0.03 -0.09 0.09 -0.09 0.01 0.01 0.02 9 1 0.10 0.05 0.26 -0.16 -0.07 -0.34 -0.02 0.30 0.04 10 1 0.07 -0.38 0.09 -0.07 0.39 -0.05 -0.05 -0.07 -0.16 11 6 0.04 0.11 0.03 0.09 0.09 0.09 -0.01 0.01 -0.02 12 1 -0.08 0.12 -0.04 0.10 -0.36 0.05 -0.15 -0.14 -0.21 13 6 -0.05 -0.07 -0.05 -0.08 -0.09 -0.09 -0.01 -0.02 -0.01 14 1 -0.08 -0.12 -0.04 -0.10 -0.36 -0.05 0.15 -0.14 0.21 15 1 0.07 0.38 0.09 0.07 0.39 0.05 0.05 -0.07 0.16 16 1 0.10 -0.05 0.26 0.16 -0.07 0.34 0.02 0.30 -0.04 34 35 36 A A A Frequencies -- 3319.2709 3323.5957 3331.7634 Red. masses -- 1.0706 1.0627 1.0704 Frc consts -- 6.9497 6.9160 7.0010 IR Inten -- 0.8285 11.1072 32.0944 Raman Activ -- 73.5477 77.0734 8.0077 Depolar (P) -- 0.7500 0.5752 0.7493 Depolar (U) -- 0.8571 0.7303 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.03 -0.11 0.20 -0.01 0.05 -0.08 -0.01 0.05 -0.10 4 1 -0.17 -0.18 -0.27 0.06 0.07 0.11 0.07 0.07 0.11 5 1 0.16 -0.17 0.27 0.07 -0.07 0.11 -0.06 0.07 -0.10 6 1 -0.03 -0.11 -0.20 -0.01 -0.05 -0.08 0.01 0.05 0.09 7 6 0.00 0.02 0.00 0.01 -0.04 0.02 0.01 -0.03 0.02 8 6 -0.02 -0.02 -0.03 0.01 0.01 0.01 -0.02 -0.01 -0.02 9 1 0.01 -0.21 -0.03 -0.04 0.54 0.07 -0.03 0.46 0.06 10 1 0.02 0.02 0.04 -0.10 -0.13 -0.29 -0.11 -0.13 -0.31 11 6 0.02 -0.02 0.03 0.01 -0.01 0.01 0.02 -0.01 0.02 12 1 0.26 0.24 0.37 -0.13 -0.12 -0.19 0.18 0.17 0.26 13 6 0.00 0.02 0.00 0.01 0.04 0.02 -0.01 -0.03 -0.02 14 1 -0.26 0.24 -0.37 -0.13 0.12 -0.19 -0.18 0.17 -0.26 15 1 -0.02 0.02 -0.04 -0.10 0.13 -0.29 0.11 -0.13 0.31 16 1 -0.01 -0.21 0.03 -0.04 -0.54 0.07 0.03 0.46 -0.06 37 38 39 A A A Frequencies -- 3334.8284 3348.1121 3395.5886 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9808 7.1996 7.5510 IR Inten -- 12.9170 14.2245 0.4437 Raman Activ -- 127.7370 227.6306 57.9796 Depolar (P) -- 0.0865 0.1185 0.7500 Depolar (U) -- 0.1592 0.2119 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 2 6 -0.02 0.05 -0.01 0.00 0.00 0.00 0.02 0.01 0.06 3 1 -0.05 0.19 -0.34 0.00 -0.02 0.04 0.06 -0.29 0.49 4 1 0.26 0.27 0.41 -0.02 -0.02 -0.04 0.16 0.18 0.25 5 1 0.26 -0.27 0.41 -0.03 0.03 -0.04 -0.16 0.17 -0.24 6 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 -0.06 -0.29 -0.49 7 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.01 8 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 9 1 0.01 -0.13 -0.02 -0.01 0.19 0.02 -0.01 0.14 0.01 10 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 0.06 0.06 0.16 11 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 12 1 0.06 0.06 0.09 0.32 0.30 0.46 0.02 0.01 0.02 13 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.02 14 1 0.06 -0.06 0.09 0.32 -0.30 0.46 -0.02 0.02 -0.02 15 1 0.01 -0.02 0.04 -0.07 0.09 -0.21 -0.06 0.06 -0.17 16 1 0.01 0.13 -0.01 -0.01 -0.19 0.02 0.01 0.14 -0.01 40 41 42 A A A Frequencies -- 3408.4334 3409.0914 3425.5601 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6128 7.6135 7.7086 IR Inten -- 12.8351 4.7925 20.2621 Raman Activ -- 14.4019 80.4740 37.7533 Depolar (P) -- 0.7488 0.7163 0.6935 Depolar (U) -- 0.8564 0.8347 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.02 0.02 -0.01 0.06 2 6 0.01 0.00 0.02 0.00 0.00 0.01 0.02 0.01 0.06 3 1 0.02 -0.09 0.15 -0.02 0.08 -0.13 -0.06 0.28 -0.48 4 1 0.06 0.07 0.10 -0.04 -0.04 -0.06 -0.18 -0.20 -0.28 5 1 -0.07 0.07 -0.11 -0.03 0.03 -0.04 -0.18 0.20 -0.28 6 1 -0.02 -0.10 -0.17 -0.02 -0.07 -0.11 -0.06 -0.29 -0.48 7 6 0.01 0.04 0.04 -0.01 -0.05 -0.05 0.00 0.01 0.01 8 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.03 -0.33 -0.03 -0.03 0.40 0.04 0.01 -0.08 -0.01 10 1 -0.15 -0.18 -0.45 0.18 0.21 0.54 -0.04 -0.05 -0.12 11 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.04 -0.03 -0.05 0.06 0.05 0.08 -0.01 -0.01 -0.01 13 6 -0.01 0.05 -0.05 -0.01 0.04 -0.04 0.00 -0.01 0.01 14 1 0.04 -0.04 0.06 0.05 -0.04 0.07 -0.01 0.01 -0.01 15 1 0.18 -0.21 0.53 0.16 -0.18 0.46 -0.04 0.05 -0.12 16 1 -0.03 -0.38 0.03 -0.03 -0.34 0.03 0.01 0.08 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.97549 498.00244 766.50376 X 0.99975 -0.00010 0.02224 Y 0.00010 1.00000 0.00001 Z -0.02224 -0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17392 0.11300 Rotational constants (GHZ): 4.44544 3.62396 2.35451 1 imaginary frequencies ignored. Zero-point vibrational energy 398737.0 (Joules/Mol) 95.30042 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.65 409.10 466.81 614.28 685.40 (Kelvin) 816.43 962.29 1051.22 1135.95 1248.60 1289.68 1390.59 1503.89 1568.76 1579.67 1605.65 1648.75 1692.34 1692.80 1745.77 1771.03 1942.08 1995.69 2016.30 2069.94 2298.39 2349.69 2351.21 2432.16 2481.63 2498.22 4770.51 4775.68 4781.91 4793.66 4798.07 4817.18 4885.49 4903.97 4904.92 4928.61 Zero-point correction= 0.151871 (Hartree/Particle) Thermal correction to Energy= 0.157559 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122931 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445649 Sum of electronic and thermal Enthalpies= -231.444705 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.703 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.742 9.199 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285764D-56 -56.543992 -130.197354 Total V=0 0.204936D+14 13.311618 30.651133 Vib (Bot) 0.693811D-69 -69.158759 -159.243928 Vib (Bot) 1 0.121126D+01 0.083238 0.191662 Vib (Bot) 2 0.674610D+00 -0.170947 -0.393621 Vib (Bot) 3 0.577846D+00 -0.238188 -0.548449 Vib (Bot) 4 0.409076D+00 -0.388195 -0.893853 Vib (Bot) 5 0.352171D+00 -0.453247 -1.043640 Vib (Bot) 6 0.271908D+00 -0.565578 -1.302292 Vib (V=0) 0.497567D+01 0.696852 1.604560 Vib (V=0) 1 0.181040D+01 0.257775 0.593549 Vib (V=0) 2 0.133970D+01 0.127008 0.292447 Vib (V=0) 3 0.126414D+01 0.101794 0.234390 Vib (V=0) 4 0.114602D+01 0.059193 0.136296 Vib (V=0) 5 0.111158D+01 0.045939 0.105778 Vib (V=0) 6 0.106915D+01 0.029039 0.066866 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140919D+06 5.148969 11.855940 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008847 0.000021696 -0.000000619 2 6 -0.000010658 -0.000044007 -0.000011523 3 1 -0.000008808 0.000006468 0.000011445 4 1 -0.000000026 -0.000000907 -0.000003386 5 1 -0.000003994 0.000002269 0.000000114 6 1 0.000008356 0.000007898 -0.000011316 7 6 0.000011940 -0.000001631 0.000022043 8 6 0.000011282 0.000038425 0.000019429 9 1 0.000003484 -0.000002688 -0.000002413 10 1 -0.000025398 0.000004615 -0.000005700 11 6 0.000001816 -0.000030796 0.000002782 12 1 0.000001867 -0.000000389 -0.000008377 13 6 0.000011979 0.000009764 -0.000001406 14 1 -0.000000827 -0.000002857 -0.000004048 15 1 -0.000002782 -0.000006798 -0.000003602 16 1 -0.000007078 -0.000001062 -0.000003423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044007 RMS 0.000012944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027660 RMS 0.000004622 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 --- -0.04228 0.00169 0.00622 0.00759 0.01025 Eigenvalues --- 0.01076 0.01259 0.01397 0.01686 0.01795 Eigenvalues --- 0.01866 0.02010 0.02229 0.02673 0.02798 Eigenvalues --- 0.03210 0.03708 0.04355 0.04696 0.05301 Eigenvalues --- 0.06293 0.07480 0.07853 0.08399 0.09451 Eigenvalues --- 0.09906 0.12036 0.13993 0.29066 0.29452 Eigenvalues --- 0.30212 0.32214 0.32557 0.35334 0.39223 Eigenvalues --- 0.39269 0.39628 0.39684 0.39803 0.43286 Eigenvalues --- 0.44317 0.55202 Eigenvectors required to have negative eigenvalues: R5 R9 D65 R4 D1 1 0.41853 0.36594 0.20835 0.19038 0.18650 D47 R13 R14 A47 D67 1 -0.18373 0.17832 0.17458 -0.16573 0.16220 Angle between quadratic step and forces= 76.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020236 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 2.60006 -0.00002 0.00000 -0.00002 -0.00002 2.60004 R2 2.02354 -0.00001 0.00000 -0.00003 -0.00003 2.02351 R3 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R4 5.33734 0.00000 0.00000 -0.00043 -0.00043 5.33691 R5 4.17614 0.00000 0.00000 -0.00067 -0.00067 4.17547 R6 4.50831 0.00000 0.00000 -0.00023 -0.00023 4.50808 R7 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R8 2.02348 0.00001 0.00000 0.00004 0.00004 2.02351 R9 4.17507 0.00001 0.00000 0.00040 0.00040 4.17547 R10 5.33651 0.00001 0.00000 0.00040 0.00040 5.33691 R11 4.50794 0.00000 0.00000 0.00014 0.00014 4.50808 R12 5.47887 -0.00001 0.00000 -0.00063 -0.00063 5.47824 R13 4.69603 -0.00001 0.00000 -0.00045 -0.00045 4.69558 R14 4.67409 0.00000 0.00000 0.00057 0.00057 4.67467 R15 4.69532 0.00000 0.00000 0.00027 0.00027 4.69558 R16 5.47755 0.00000 0.00000 0.00069 0.00069 5.47824 R17 2.58892 0.00000 0.00000 0.00002 0.00002 2.58895 R18 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R19 2.02345 0.00001 0.00000 0.00005 0.00005 2.02349 R20 2.63508 0.00003 0.00000 0.00004 0.00004 2.63512 R21 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R22 2.58892 0.00000 0.00000 0.00003 0.00003 2.58895 R23 2.03046 0.00000 0.00000 0.00000 0.00000 2.03045 R24 2.02349 0.00000 0.00000 0.00001 0.00001 2.02349 R25 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 A1 2.09401 0.00000 0.00000 -0.00004 -0.00004 2.09397 A2 2.09012 0.00000 0.00000 -0.00002 -0.00002 2.09010 A3 1.57387 0.00000 0.00000 0.00021 0.00021 1.57408 A4 1.90479 0.00000 0.00000 0.00010 0.00010 1.90489 A5 1.72063 0.00000 0.00000 -0.00008 -0.00008 1.72055 A6 2.01008 0.00000 0.00000 -0.00003 -0.00003 2.01004 A7 2.05305 0.00000 0.00000 0.00017 0.00017 2.05322 A8 2.07921 0.00000 0.00000 0.00007 0.00007 2.07928 A9 1.58854 0.00000 0.00000 0.00000 0.00000 1.58854 A10 1.30805 0.00000 0.00000 0.00012 0.00012 1.30817 A11 0.82525 0.00000 0.00000 0.00008 0.00008 0.82533 A12 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A13 2.09394 0.00000 0.00000 0.00003 0.00003 2.09397 A14 1.90496 0.00000 0.00000 -0.00007 -0.00007 1.90489 A15 1.57428 0.00000 0.00000 -0.00020 -0.00020 1.57408 A16 1.72038 0.00001 0.00000 0.00017 0.00017 1.72055 A17 2.01007 0.00000 0.00000 -0.00002 -0.00002 2.01004 A18 2.07923 0.00000 0.00000 0.00005 0.00005 2.07928 A19 1.30826 -0.00001 0.00000 -0.00009 -0.00009 1.30817 A20 2.05336 0.00000 0.00000 -0.00014 -0.00014 2.05322 A21 0.82533 0.00001 0.00000 0.00000 0.00000 0.82533 A22 1.80518 0.00000 0.00000 0.00000 0.00000 1.80517 A23 0.74754 0.00000 0.00000 -0.00007 -0.00007 0.74748 A24 2.21779 0.00000 0.00000 -0.00007 -0.00007 2.21772 A25 1.58402 0.00000 0.00000 0.00021 0.00021 1.58422 A26 1.23402 -0.00001 0.00000 -0.00029 -0.00029 1.23374 A27 1.52754 0.00000 0.00000 -0.00016 -0.00016 1.52738 A28 1.93348 0.00000 0.00000 -0.00020 -0.00020 1.93328 A29 2.09380 -0.00001 0.00000 -0.00007 -0.00007 2.09373 A30 2.10861 0.00001 0.00000 0.00016 0.00016 2.10878 A31 2.00111 -0.00001 0.00000 -0.00004 -0.00004 2.00107 A32 1.56763 -0.00001 0.00000 -0.00012 -0.00012 1.56751 A33 2.11213 0.00000 0.00000 -0.00002 -0.00002 2.11211 A34 1.75319 0.00000 0.00000 -0.00003 -0.00003 1.75315 A35 1.73709 0.00000 0.00000 0.00001 0.00001 1.73710 A36 2.12008 -0.00001 0.00000 0.00000 0.00000 2.12008 A37 2.07550 0.00000 0.00000 -0.00003 -0.00003 2.07547 A38 2.06428 0.00000 0.00000 -0.00001 -0.00001 2.06427 A39 1.56740 0.00000 0.00000 0.00011 0.00011 1.56751 A40 2.11229 0.00000 0.00000 -0.00017 -0.00017 2.11211 A41 1.75313 0.00000 0.00000 0.00002 0.00002 1.75315 A42 1.73730 0.00000 0.00000 -0.00020 -0.00020 1.73710 A43 2.12013 0.00000 0.00000 -0.00004 -0.00004 2.12008 A44 2.06424 0.00000 0.00000 0.00003 0.00003 2.06427 A45 2.07549 0.00000 0.00000 -0.00001 -0.00001 2.07547 A46 1.80531 0.00000 0.00000 -0.00013 -0.00013 1.80517 A47 1.93302 0.00000 0.00000 0.00027 0.00027 1.93328 A48 1.52739 0.00000 0.00000 -0.00001 -0.00001 1.52738 A49 2.10876 0.00001 0.00000 0.00002 0.00002 2.10878 A50 2.09371 0.00000 0.00000 0.00002 0.00002 2.09373 A51 2.00116 -0.00001 0.00000 -0.00009 -0.00009 2.00107 D1 2.67946 0.00000 0.00000 0.00021 0.00021 2.67966 D2 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D3 -1.81116 0.00000 0.00000 0.00030 0.00030 -1.81086 D4 -1.43525 0.00000 0.00000 0.00013 0.00013 -1.43512 D5 -2.25082 0.00000 0.00000 0.00020 0.00020 -2.25062 D6 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D7 -2.68007 0.00000 0.00000 0.00041 0.00041 -2.67966 D8 1.79214 0.00000 0.00000 0.00052 0.00052 1.79266 D9 2.16806 0.00000 0.00000 0.00035 0.00035 2.16840 D10 1.35249 0.00000 0.00000 0.00041 0.00041 1.35290 D11 -2.16861 0.00000 0.00000 0.00020 0.00020 -2.16840 D12 1.43494 0.00000 0.00000 0.00018 0.00018 1.43512 D13 -0.37603 0.00000 0.00000 0.00030 0.00030 -0.37574 D14 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D15 -0.81569 -0.00001 0.00000 0.00019 0.00019 -0.81550 D16 -1.79304 0.00000 0.00000 0.00038 0.00038 -1.79266 D17 1.81050 0.00000 0.00000 0.00035 0.00035 1.81086 D18 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D19 0.37544 0.00000 0.00000 0.00029 0.00029 0.37574 D20 -0.44013 0.00000 0.00000 0.00036 0.00036 -0.43976 D21 -1.35324 0.00000 0.00000 0.00034 0.00034 -1.35290 D22 2.25030 0.00000 0.00000 0.00032 0.00032 2.25062 D23 0.43933 0.00000 0.00000 0.00043 0.00043 0.43976 D24 0.81525 0.00000 0.00000 0.00026 0.00026 0.81550 D25 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D26 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D27 -2.15375 0.00000 0.00000 -0.00029 -0.00029 -2.15404 D28 -2.17690 0.00000 0.00000 -0.00040 -0.00040 -2.17730 D29 1.95229 0.00000 0.00000 -0.00044 -0.00044 1.95185 D30 -1.77225 0.00000 0.00000 0.00008 0.00008 -1.77217 D31 2.35694 0.00000 0.00000 0.00003 0.00003 2.35698 D32 -3.06303 -0.00001 0.00000 -0.00043 -0.00043 -3.06346 D33 1.08892 0.00000 0.00000 -0.00043 -0.00043 1.08848 D34 3.06397 0.00000 0.00000 -0.00052 -0.00052 3.06346 D35 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D36 2.15439 0.00000 0.00000 -0.00035 -0.00035 2.15404 D37 2.17766 0.00000 0.00000 -0.00036 -0.00036 2.17730 D38 -1.95138 0.00000 0.00000 -0.00047 -0.00047 -1.95185 D39 1.77199 0.00000 0.00000 0.00018 0.00018 1.77217 D40 -2.35705 0.00000 0.00000 0.00007 0.00007 -2.35698 D41 1.03132 0.00000 0.00000 -0.00040 -0.00040 1.03092 D42 1.93787 0.00000 0.00000 -0.00039 -0.00039 1.93749 D43 -0.95710 0.00000 0.00000 0.00040 0.00040 -0.95670 D44 1.95012 0.00000 0.00000 0.00021 0.00021 1.95033 D45 -2.99993 0.00000 0.00000 0.00021 0.00021 -2.99972 D46 -0.09271 0.00000 0.00000 0.00002 0.00002 -0.09269 D47 0.58208 0.00000 0.00000 0.00009 0.00009 0.58217 D48 -2.79388 0.00000 0.00000 -0.00010 -0.00010 -2.79398 D49 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D50 0.32802 0.00000 0.00000 0.00021 0.00021 0.32823 D51 -0.71504 0.00000 0.00000 0.00014 0.00014 -0.71490 D52 2.19359 0.00000 0.00000 0.00000 0.00000 2.19359 D53 -0.32844 0.00000 0.00000 0.00021 0.00021 -0.32823 D54 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D55 -1.04337 0.00000 0.00000 0.00024 0.00024 -1.04313 D56 1.86527 0.00000 0.00000 0.00009 0.00009 1.86536 D57 0.71487 0.00000 0.00000 0.00004 0.00004 0.71490 D58 1.04300 0.00000 0.00000 0.00013 0.00013 1.04313 D59 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D60 2.90858 0.00000 0.00000 -0.00009 -0.00009 2.90849 D61 -2.19381 0.00000 0.00000 0.00023 0.00023 -2.19359 D62 -1.86567 0.00000 0.00000 0.00032 0.00032 -1.86536 D63 -2.90874 0.00000 0.00000 0.00025 0.00025 -2.90849 D64 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D65 -0.58200 0.00000 0.00000 -0.00017 -0.00017 -0.58217 D66 2.99972 0.00000 0.00000 0.00000 0.00000 2.99972 D67 2.79400 0.00000 0.00000 -0.00002 -0.00002 2.79398 D68 0.09254 0.00000 0.00000 0.00015 0.00015 0.09269 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.955954D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0738 -DE/DX = 0.0 ! ! R4 R(1,11) 2.8244 -DE/DX = 0.0 ! ! R5 R(1,13) 2.2099 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3857 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0738 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0708 -DE/DX = 0.0 ! ! R9 R(2,7) 2.2094 -DE/DX = 0.0 ! ! R10 R(2,8) 2.824 -DE/DX = 0.0 ! ! R11 R(2,10) 2.3855 -DE/DX = 0.0 ! ! R12 R(3,11) 2.8993 -DE/DX = 0.0 ! ! R13 R(3,13) 2.485 -DE/DX = 0.0 ! ! R14 R(5,7) 2.4734 -DE/DX = 0.0 ! ! R15 R(6,7) 2.4847 -DE/DX = 0.0 ! ! R16 R(6,8) 2.8986 -DE/DX = 0.0 ! ! R17 R(7,8) 1.37 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0708 -DE/DX = 0.0 ! ! R20 R(8,11) 1.3944 -DE/DX = 0.0 ! ! R21 R(8,12) 1.0745 -DE/DX = 0.0 ! ! R22 R(11,13) 1.37 -DE/DX = 0.0 ! ! R23 R(11,14) 1.0745 -DE/DX = 0.0 ! ! R24 R(13,15) 1.0708 -DE/DX = 0.0 ! ! R25 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9779 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7551 -DE/DX = 0.0 ! ! A3 A(2,1,11) 90.1763 -DE/DX = 0.0 ! ! A4 A(2,1,13) 109.1365 -DE/DX = 0.0 ! ! A5 A(2,1,15) 98.5848 -DE/DX = 0.0 ! ! A6 A(3,1,4) 115.1689 -DE/DX = 0.0 ! ! A7 A(3,1,15) 117.6313 -DE/DX = 0.0 ! ! A8 A(4,1,11) 119.1298 -DE/DX = 0.0 ! ! A9 A(4,1,13) 91.0168 -DE/DX = 0.0 ! ! A10 A(4,1,15) 74.946 -DE/DX = 0.0 ! ! A11 A(11,1,15) 47.2832 -DE/DX = 0.0 ! ! A12 A(1,2,5) 119.7542 -DE/DX = 0.0 ! ! A13 A(1,2,6) 119.974 -DE/DX = 0.0 ! ! A14 A(1,2,7) 109.1462 -DE/DX = 0.0 ! ! A15 A(1,2,8) 90.1997 -DE/DX = 0.0 ! ! A16 A(1,2,10) 98.5702 -DE/DX = 0.0 ! ! A17 A(5,2,6) 115.1683 -DE/DX = 0.0 ! ! A18 A(5,2,8) 119.1311 -DE/DX = 0.0 ! ! A19 A(5,2,10) 74.958 -DE/DX = 0.0 ! ! A20 A(6,2,10) 117.6486 -DE/DX = 0.0 ! ! A21 A(8,2,10) 47.2879 -DE/DX = 0.0 ! ! A22 A(2,7,9) 103.429 -DE/DX = 0.0 ! ! A23 A(5,7,6) 42.8311 -DE/DX = 0.0 ! ! A24 A(5,7,8) 127.0701 -DE/DX = 0.0 ! ! A25 A(5,7,9) 90.7574 -DE/DX = 0.0 ! ! A26 A(5,7,10) 70.7043 -DE/DX = 0.0 ! ! A27 A(6,7,9) 87.5216 -DE/DX = 0.0 ! ! A28 A(6,7,10) 110.7804 -DE/DX = 0.0 ! ! A29 A(8,7,9) 119.9659 -DE/DX = 0.0 ! ! A30 A(8,7,10) 120.8147 -DE/DX = 0.0 ! ! A31 A(9,7,10) 114.655 -DE/DX = 0.0 ! ! A32 A(2,8,11) 89.8185 -DE/DX = 0.0 ! ! A33 A(2,8,12) 121.0164 -DE/DX = 0.0 ! ! A34 A(6,8,11) 100.4503 -DE/DX = 0.0 ! ! A35 A(6,8,12) 99.5281 -DE/DX = 0.0 ! ! A36 A(7,8,11) 121.4719 -DE/DX = 0.0 ! ! A37 A(7,8,12) 118.9174 -DE/DX = 0.0 ! ! A38 A(11,8,12) 118.2744 -DE/DX = 0.0 ! ! A39 A(1,11,8) 89.8055 -DE/DX = 0.0 ! ! A40 A(1,11,14) 121.0251 -DE/DX = 0.0 ! ! A41 A(3,11,8) 100.4472 -DE/DX = 0.0 ! ! A42 A(3,11,14) 99.54 -DE/DX = 0.0 ! ! A43 A(8,11,13) 121.4743 -DE/DX = 0.0 ! ! A44 A(8,11,14) 118.2722 -DE/DX = 0.0 ! ! A45 A(13,11,14) 118.9166 -DE/DX = 0.0 ! ! A46 A(1,13,16) 103.4365 -DE/DX = 0.0 ! ! A47 A(3,13,15) 110.7537 -DE/DX = 0.0 ! ! A48 A(3,13,16) 87.5132 -DE/DX = 0.0 ! ! A49 A(11,13,15) 120.8229 -DE/DX = 0.0 ! ! A50 A(11,13,16) 119.961 -DE/DX = 0.0 ! ! A51 A(15,13,16) 114.6579 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 153.5215 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0108 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -103.7717 -DE/DX = 0.0 ! ! D4 D(3,1,2,8) -82.2336 -DE/DX = 0.0 ! ! D5 D(3,1,2,10) -128.9623 -DE/DX = 0.0 ! ! D6 D(4,1,2,5) -0.0245 -DE/DX = 0.0 ! ! D7 D(4,1,2,6) -153.5567 -DE/DX = 0.0 ! ! D8 D(4,1,2,7) 102.6823 -DE/DX = 0.0 ! ! D9 D(4,1,2,8) 124.2205 -DE/DX = 0.0 ! ! D10 D(4,1,2,10) 77.4917 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) -124.2519 -DE/DX = 0.0 ! ! D12 D(11,1,2,6) 82.2158 -DE/DX = 0.0 ! ! D13 D(11,1,2,7) -21.5451 -DE/DX = 0.0 ! ! D14 D(11,1,2,8) -0.007 -DE/DX = 0.0 ! ! D15 D(11,1,2,10) -46.7357 -DE/DX = 0.0 ! ! D16 D(13,1,2,5) -102.7336 -DE/DX = 0.0 ! ! D17 D(13,1,2,6) 103.7342 -DE/DX = 0.0 ! ! D18 D(13,1,2,7) -0.0268 -DE/DX = 0.0 ! ! D19 D(13,1,2,8) 21.5114 -DE/DX = 0.0 ! ! D20 D(13,1,2,10) -25.2174 -DE/DX = 0.0 ! ! D21 D(15,1,2,5) -77.5348 -DE/DX = 0.0 ! ! D22 D(15,1,2,6) 128.9329 -DE/DX = 0.0 ! ! D23 D(15,1,2,7) 25.172 -DE/DX = 0.0 ! ! D24 D(15,1,2,8) 46.7101 -DE/DX = 0.0 ! ! D25 D(15,1,2,10) -0.0186 -DE/DX = 0.0 ! ! D26 D(2,1,11,8) 0.0141 -DE/DX = 0.0 ! ! D27 D(2,1,11,14) -123.4007 -DE/DX = 0.0 ! ! D28 D(4,1,11,8) -124.7271 -DE/DX = 0.0 ! ! D29 D(4,1,11,14) 111.8581 -DE/DX = 0.0 ! ! D30 D(15,1,11,8) -101.5422 -DE/DX = 0.0 ! ! D31 D(15,1,11,14) 135.043 -DE/DX = 0.0 ! ! D32 D(2,1,13,16) -175.4985 -DE/DX = 0.0 ! ! D33 D(4,1,13,16) 62.3903 -DE/DX = 0.0 ! ! D34 D(1,2,7,9) 175.5528 -DE/DX = 0.0 ! ! D35 D(1,2,8,11) 0.0141 -DE/DX = 0.0 ! ! D36 D(1,2,8,12) 123.4375 -DE/DX = 0.0 ! ! D37 D(5,2,8,11) 124.7707 -DE/DX = 0.0 ! ! D38 D(5,2,8,12) -111.8059 -DE/DX = 0.0 ! ! D39 D(10,2,8,11) 101.5275 -DE/DX = 0.0 ! ! D40 D(10,2,8,12) -135.0491 -DE/DX = 0.0 ! ! D41 D(1,3,11,13) 59.0904 -DE/DX = 0.0 ! ! D42 D(2,6,7,8) 111.0318 -DE/DX = 0.0 ! ! D43 D(5,7,8,11) -54.8381 -DE/DX = 0.0 ! ! D44 D(5,7,8,12) 111.7335 -DE/DX = 0.0 ! ! D45 D(9,7,8,11) -171.8836 -DE/DX = 0.0 ! ! D46 D(9,7,8,12) -5.3121 -DE/DX = 0.0 ! ! D47 D(10,7,8,11) 33.351 -DE/DX = 0.0 ! ! D48 D(10,7,8,12) -160.0775 -DE/DX = 0.0 ! ! D49 D(2,8,11,1) -0.0069 -DE/DX = 0.0 ! ! D50 D(2,8,11,3) 18.7941 -DE/DX = 0.0 ! ! D51 D(2,8,11,13) -40.969 -DE/DX = 0.0 ! ! D52 D(2,8,11,14) 125.6835 -DE/DX = 0.0 ! ! D53 D(6,8,11,1) -18.8183 -DE/DX = 0.0 ! ! D54 D(6,8,11,3) -0.0173 -DE/DX = 0.0 ! ! D55 D(6,8,11,13) -59.7805 -DE/DX = 0.0 ! ! D56 D(6,8,11,14) 106.872 -DE/DX = 0.0 ! ! D57 D(7,8,11,1) 40.9588 -DE/DX = 0.0 ! ! D58 D(7,8,11,3) 59.7598 -DE/DX = 0.0 ! ! D59 D(7,8,11,13) -0.0034 -DE/DX = 0.0 ! ! D60 D(7,8,11,14) 166.6491 -DE/DX = 0.0 ! ! D61 D(12,8,11,1) -125.6962 -DE/DX = 0.0 ! ! D62 D(12,8,11,3) -106.8952 -DE/DX = 0.0 ! ! D63 D(12,8,11,13) -166.6583 -DE/DX = 0.0 ! ! D64 D(12,8,11,14) -0.0058 -DE/DX = 0.0 ! ! D65 D(8,11,13,15) -33.3464 -DE/DX = 0.0 ! ! D66 D(8,11,13,16) 171.8712 -DE/DX = 0.0 ! ! D67 D(14,11,13,15) 160.0847 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 12:58:38 2012.